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 8 physical rank 1 will use CUDA device of pe 7 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 Thu Sep 29 18:33:35 CDT 2016 by jphillip on h2ologin3 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0304585 s 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 12 physical rank 5 will use CUDA device of pe 7 Pe 11 physical rank 4 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 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.5742 MB of memory in use based on /proc/self/stat Info: Configuration file is Annealing.conf Info: Working in the current directory /mnt/c/scratch/sciteam/ribeiro/1kjf/1kjf/HIVprotease_without_substrate/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: EXTENDED SYSTEM FILE Minimization.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 98.879 0 0 Info: PERIODIC CELL BASIS 2 0 80.699 0 Info: PERIODIC CELL BASIS 3 0 0 76.351 Info: PERIODIC CELL CENTER -1.94839 -0.767252 0.471599 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 Minimization.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 Annealing.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME Annealing.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Annealing Info: RESTART FILENAME Annealing.restart Info: RESTART FREQUENCY 1000 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 40 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 40 Info: PRESSURE OUTPUT STEPS 40 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: HARMONIC CONS SCALING 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 60 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 60 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 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 84 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 1475257975 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_without_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_without_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 Minimization.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: 1.36036 Info: Reading pdb file HIVprotease_without_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.204915 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57206 ATOMS Info: 39144 BONDS Info: 23804 ANGLES Info: 8488 DIHEDRALS Info: 528 IMPROPERS Info: 194 CROSSTERMS Info: 0 EXCLUSIONS Info: 794 CONSTRAINTS Info: 55568 RIGID BONDS Info: 116050 DEGREES OF FREEDOM Info: 19618 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19618 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 348861 amu Info: TOTAL CHARGE = 2.30223e-06 e Info: MASS DENSITY = 0.950878 g/cm^3 Info: ATOM DENSITY = 0.0938976 atoms/A^3 Info: ***************************** Info: Reading from binary file Minimization.restart.coor Info: Info: Entering startup at 2.7115 s, 152.008 MB of memory in use Info: Startup phase 0 took 0.000333355 s, 152.035 MB of memory in use Info: ADDED 71306 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0946885 s, 162.547 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 0.0104332 s, 167.051 MB of memory in use Info: Startup phase 3 took 0.000236898 s, 167.488 MB of memory in use Info: Startup phase 4 took 0.00147115 s, 169.723 MB of memory in use Info: Startup phase 5 took 0.000207773 s, 169.941 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 Minimization.restart.vel Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (119) HAS 370 ATOMS Info: TORUS A SIZE 24 USING 5 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 16 17 18 19 20 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 0.0660809 s, 181.379 MB of memory in use Info: PME using 54 and 42 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 16 20 23 27 29 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.616018 s, 182.078 MB of memory in use Info: Startup phase 8 took 0.00289583 s, 182.133 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0024605 s, 182.418 MB of memory in use Info: CREATING 6430 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 247 unique exclusion lists needing 708 bytes Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 6 remote patches for pe 7 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 2 hosts 0 local and 9 remote patches for pe 4 Pe 5 hosts 0 local and 9 remote patches for pe 4 Pe 4 hosts 0 local and 4 remote patches for pe 4 Pe 10 hosts 0 local and 7 remote patches for pe 7 Pe 7 hosts 0 local and 5 remote patches for pe 7 Pe 8 hosts 0 local and 8 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 12 hosts 0 local and 5 remote patches for pe 7 Info: Startup phase 10 took 0.0271256 s, 186.926 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 0.000441505 s, 187.039 MB of memory in use Info: Startup phase 12 took 9.9096e-05 s, 187.039 MB of memory in use Info: Finished startup at 3.53399 s, 187.039 MB of memory in use TCL: Running for 600 steps Pe 4 has 0 local and 46 remote patches and 0 local and 184 remote computes. Pe 7 has 0 local and 41 remote patches and 0 local and 184 remote computes. PRESSURE: 0 -4676.91 12.0301 -7.25131 35.5892 -4580.67 50.0966 6.83123 36.9091 -4658.36 GPRESSURE: 0 -4630.13 8.21791 -7.60657 28.2409 -4544.32 49.554 9.8695 39.9509 -4612.36 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 159.6170 510.9368 1582.5635 16.8022 -257581.3398 26175.0456 50.8129 0.0000 0.0000 -229085.5617 0.0000 -229085.5617 -229085.0665 0.0000 -4638.6451 -4595.6018 609237.9502 -4638.6451 -4595.6018 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.82267 LDB: ============== END OF LOAD BALANCING =============== 3.82285 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.82451 PRESSURE: 40 475.963 -57.1362 -29.2362 -49.0765 -93.2538 125.917 -13.9172 118.184 -161.357 GPRESSURE: 40 516.806 -59.2879 -36.6563 -54.246 -53.9483 125.136 -9.84912 111.517 -110.252 PRESSAVG: 40 298.22 -26.5696 -59.895 -6.4911 -187.869 119.331 -44.5585 108.863 -254.14 GPRESSAVG: 40 298.247 -26.1848 -59.1374 -6.47495 -188.122 119.034 -44.0988 108.179 -254.075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.380174, 0.00839532/step Wall: 0.380174, 0.00839532/step, 0.00130594 hours remaining, 200.015625 MB of memory in use. ENERGY: 40 208.4910 657.6457 1605.0038 24.2123 -266667.6074 34087.7900 100.3296 0.0000 1061.3558 -228922.7790 9.2046 -229984.1348 -228923.1930 5.3944 73.7844 117.5354 580612.4082 -47.9298 -47.9833 PRESSURE: 80 1642.92 -11.3155 -27.0171 -39.0001 1107.5 124.701 -22.4196 121.847 1120.41 GPRESSURE: 80 1696.56 -13.485 -34.7183 -38.3612 1156.27 127.144 -12.1938 117.194 1167.51 PRESSAVG: 80 465.986 -4.90177 -70.4444 -14.563 -77.7787 110.286 -59.75 104.883 -87.428 GPRESSAVG: 80 466.901 -5.21099 -70.6362 -14.8267 -77.3783 109.822 -60.5605 103.789 -87.5597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.482223, 0.00255121/step Wall: 0.482222, 0.00255121/step, 0.000368508 hours remaining, 200.207031 MB of memory in use. ENERGY: 80 193.4967 639.5295 1607.2671 30.2542 -268462.1611 35664.6448 102.9993 0.0000 1697.5589 -228526.4107 14.7221 -230223.9696 -228527.4711 12.3696 1290.2734 1340.1157 565820.1122 100.2597 100.6542 LDB: ============= START OF LOAD BALANCING ============== 4.03474 LDB: Largest compute 5841 load 0.015139 is 15.9% of average load 0.095114 LDB: Average compute 0.001068 is 1.1% of average load 0.095114 LDB: Partitioning computes with target load 0.009511 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.015139 LDB: ============== END OF LOAD BALANCING =============== 4.03982 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.04429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00487372 s/step 0.0282044 days/ns 200.637 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.09573 LDB: ============== END OF LOAD BALANCING =============== 4.09592 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.09772 PRESSURE: 120 422.599 -33.7609 -49.7913 -70.2762 143.283 102.439 -73.7765 88.3642 148.324 GPRESSURE: 120 473.249 -41.3812 -48.7651 -60.5281 182.615 111.418 -78.2106 82.2038 192.182 PRESSAVG: 120 302.41 -27.1506 -37.7591 -61.6737 -99.9776 59.0294 -50.1278 51.6221 -79.3163 GPRESSAVG: 120 302.464 -27.3243 -38.9872 -62.2606 -99.9235 60.4559 -48.6351 52.5062 -79.5443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.596632, 0.00286022/step Wall: 0.596631, 0.00286022/step, 0.000381363 hours remaining, 201.718750 MB of memory in use. ENERGY: 120 196.3302 633.2859 1605.7245 25.7204 -266978.3160 33999.5303 66.5431 0.0000 2188.9247 -228262.2568 18.9835 -230451.1815 -228260.5484 17.0233 238.0686 282.6822 559006.5721 41.0387 40.9988 PRESSURE: 160 -594.266 31.4866 -25.9942 -2.77656 -617.785 18.5828 -59.5979 -32.9013 -621.625 GPRESSURE: 160 -534.141 13.9888 -13.8936 4.7 -583.385 27.1044 -66.9097 -27.9468 -571.715 PRESSAVG: 160 51.7732 -10.9894 -39.3965 -46.9898 -60.0554 61.0154 -68.2518 30.4989 -66.4351 GPRESSAVG: 160 52.6112 -10.0435 -38.5407 -46.588 -60.4198 61.175 -69.9856 30.6894 -66.8812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.699063, 0.00256079/step Wall: 0.699063, 0.00256079/step, 0.000312985 hours remaining, 201.917969 MB of memory in use. ENERGY: 160 227.8024 625.2896 1603.2053 26.9586 -265804.6607 32731.6035 69.7808 0.0000 2483.2742 -228036.7463 21.5362 -230520.0205 -228034.8719 20.3798 -611.2253 -563.0804 554403.4637 -24.9058 -24.8966 LDB: ============= START OF LOAD BALANCING ============== 4.30268 LDB: Largest compute 5841 load 0.015356 is 16.2% of average load 0.094720 LDB: Average compute 0.001068 is 1.1% of average load 0.094720 LDB: TIME 4.30616 LOAD: AVG 0.0947199 MAX 0.169225 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 201.918 MB LDB: TIME 4.30752 LOAD: AVG 0.0947199 MAX 0.130741 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 TorusLB MEM: 202.004 MB LDB: ============== END OF LOAD BALANCING =============== 4.31075 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.31544 PRESSURE: 200 -87.1001 40.903 -2.3419 15.0754 45.1108 -29.0429 -13.2218 -106.18 83.4205 GPRESSURE: 200 -41.3009 21.25 4.15028 9.53432 75.0521 -26.8215 -6.73366 -96.7979 145.535 PRESSAVG: 200 -75.3783 4.11277 -13.5459 -24.6016 -7.95499 24.3112 -39.5939 -42.0042 45.8759 GPRESSAVG: 200 -75.256 3.65216 -12.8355 -24.1783 -8.27184 23.3469 -39.688 -40.7642 45.9883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00255737 s/step 0.0147996 days/ns 201.883 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.813943, 0.00287199/step Wall: 0.813942, 0.00287199/step, 0.00031911 hours remaining, 201.882812 MB of memory in use. ENERGY: 200 205.6669 641.9202 1604.1415 26.2036 -266649.0175 33506.5760 80.3222 0.0000 2719.8638 -227864.3233 23.5881 -230584.1871 -227862.3305 22.5516 13.8104 59.7619 548533.4175 -12.4858 -12.5132 PRESSURE: 240 -101.319 13.1454 -104.303 -11.2585 30.8044 2.98146 -75.9459 -74.9888 33.553 GPRESSURE: 240 -66.5415 -1.00723 -102.653 -15.565 84.1527 12.2208 -76.7746 -65.0715 87.8684 PRESSAVG: 240 -125.31 42.7271 -50.6547 20.1248 68.028 -0.733275 -41.0185 -82.5351 114.302 GPRESSAVG: 240 -126.122 42.244 -51.5039 19.3381 68.1406 -0.0971244 -40.7305 -84.3903 115.502 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.91594, 0.00254993/step Wall: 0.915939, 0.00254993/step, 0.000254993 hours remaining, 201.882812 MB of memory in use. ENERGY: 240 194.8854 655.8167 1604.9233 27.1170 -266440.3763 33241.0600 79.0445 0.0000 2930.1898 -227707.3397 25.4121 -230637.5295 -227704.6551 24.4902 -12.3207 35.1599 545921.2881 19.0068 19.1733 PRESSURE: 280 -249.578 25.6989 -102.109 15.6702 -88.9881 24.2565 -57.0454 -40.3803 -76.9152 GPRESSURE: 280 -214.721 12.9292 -85.5943 25.0912 -40.9889 26.1848 -75.8515 -50.5832 -17.5437 PRESSAVG: 280 -133.368 -11.7249 -58.4843 -28.0162 57.2853 -44.2763 -19.5294 -112.175 72.1631 GPRESSAVG: 280 -132.922 -10.5829 -58.1575 -29.992 57.304 -44.9586 -21.1145 -111.451 72.0695 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.01793, 0.00254972/step Wall: 1.01793, 0.00254972/step, 0.000226642 hours remaining, 201.882812 MB of memory in use. ENERGY: 280 216.7872 653.6736 1619.3000 28.6319 -266246.2494 32932.8026 71.7654 0.0000 3162.1090 -227561.1797 27.4234 -230723.2887 -227557.4377 26.5342 -138.4939 -91.0845 544767.0417 -1.3067 -1.1828 LDB: ============= START OF LOAD BALANCING ============== 4.5706 LDB: Largest compute 5788 load 0.018381 is 15.4% of average load 0.119540 LDB: Average compute 0.001338 is 1.1% of average load 0.119540 LDB: TIME 4.57427 LOAD: AVG 0.11954 MAX 0.161897 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 201.883 MB LDB: TIME 4.57466 LOAD: AVG 0.11954 MAX 0.161897 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.008 MB LDB: TIME 4.57477 LOAD: AVG 0.11954 MAX 0.161897 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.008 MB LDB: ============== END OF LOAD BALANCING =============== 4.57672 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.58144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00255037 s/step 0.0147591 days/ns 200.609 MB memory PRESSURE: 320 -146.329 32.4421 -86.6642 47.3864 16.6894 -34.5355 -29.5022 -86.8214 1.06087 GPRESSURE: 320 -88.7463 30.7612 -72.9239 47.6691 52.3987 -42.1911 -20.2937 -77.6518 50.6994 PRESSAVG: 320 -132.906 8.38407 -92.021 5.38551 59.607 7.81032 -39.4692 -52.8287 58.7403 GPRESSAVG: 320 -133.418 7.71273 -91.3477 8.59878 60.3498 8.95174 -38.4761 -52.5548 57.9149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.13124, 0.00283284/step Wall: 1.13124, 0.00283284/step, 0.000220332 hours remaining, 200.609375 MB of memory in use. ENERGY: 320 220.0735 646.4504 1619.4191 25.4697 -266229.2851 32823.9099 68.6223 0.0000 3363.8184 -227461.5217 29.1728 -230825.3402 -227457.7355 28.3814 -42.8595 4.7840 543864.8883 -4.8530 -5.0510 PRESSURE: 360 -126.832 -56.6225 -64.4383 -3.90183 18.4329 10.2104 -9.77233 -4.12379 -55.0886 GPRESSURE: 360 -72.3107 -51.4242 -79.8071 -13.8132 49.9111 14.57 5.29805 -8.788 -9.48427 PRESSAVG: 360 -57.927 -29.2328 -79.1352 10.4746 43.7763 -25.8393 -26.3606 -61.7229 -2.22434 GPRESSAVG: 360 -57.2524 -29.3316 -79.4383 9.55874 42.6122 -26.9855 -25.896 -63.4098 -2.38499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.2332, 0.00254904/step Wall: 1.2332, 0.00254904/step, 0.000169936 hours remaining, 200.738281 MB of memory in use. ENERGY: 360 202.1046 659.1700 1623.5709 26.6734 -266034.1356 32569.3092 70.0777 0.0000 3501.6936 -227381.5362 30.3685 -230883.2298 -227376.7149 29.8357 -54.4960 -10.6280 543809.9320 -5.4583 -5.6751 LDB: ============= START OF LOAD BALANCING ============== 4.83749 LDB: Largest compute 5788 load 0.018442 is 15.4% of average load 0.119961 LDB: Average compute 0.001328 is 1.1% of average load 0.119961 LDB: TIME 4.84097 LOAD: AVG 0.119961 MAX 0.164223 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.738 MB LDB: TIME 4.84129 LOAD: AVG 0.119961 MAX 0.164223 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.742 MB LDB: TIME 4.84138 LOAD: AVG 0.119961 MAX 0.164223 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4.84323 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.84769 PRESSURE: 400 99.5258 -59.2188 -16.0231 -7.53489 -4.43086 62.3778 20.0175 108.727 8.38359 GPRESSURE: 400 151.701 -67.1282 -21.8286 2.91768 32.4835 68.9543 15.728 112.392 55.723 PRESSAVG: 400 1.43742 -66.3304 5.96647 -15.6391 39.8401 -1.39267 53.086 13.0792 -25.2116 GPRESSAVG: 400 1.13101 -66.6605 3.79807 -15.8233 39.7349 -1.15094 54.6337 13.7359 -25.473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00256051 s/step 0.0148178 days/ns 202.938 MB memory TIMING: 400 CPU: 1.34633, 0.00282806/step Wall: 1.34633, 0.00282807/step, 0.000157115 hours remaining, 203.007812 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: 400 204.4765 654.1445 1625.1366 27.3207 -266144.3449 32589.1642 74.8886 0.0000 3660.7328 -227308.4811 31.7478 -230969.2140 -227303.4897 31.1777 34.4928 79.9690 543439.6977 5.3553 5.1310 PRESSURE: 440 -146.629 -40.1573 79.5314 18.5069 -292.719 -98.9742 103.274 -26.6724 -225.147 GPRESSURE: 440 -101.959 -31.4558 106.459 3.67108 -254.786 -104.507 83.8786 -18.427 -171.467 PRESSAVG: 440 51.0745 -52.649 9.41095 4.92779 -58.3823 -41.5566 42.3931 23.8277 36.7308 GPRESSAVG: 440 50.5844 -52.2662 11.3708 5.4318 -58.8151 -41.3 41.9248 25.4235 37.6992 TIMING: 440 CPU: 1.44839, 0.00255159/step Wall: 1.44839, 0.00255159/step, 0.000113404 hours remaining, 203.007812 MB of memory in use. ENERGY: 440 217.6169 663.5181 1618.9509 28.4083 -265907.6311 32236.4676 76.6117 0.0000 3819.2149 -227246.8427 33.1222 -231066.0577 -227242.9786 32.3715 -221.4984 -176.0705 543986.6583 9.8077 9.8228 PRESSURE: 480 -18.6583 -118.679 -68.2681 -76.2856 -192.668 5.81334 -77.3755 38.2264 -77.413 GPRESSURE: 480 21.7439 -114.674 -54.3128 -92.7906 -156.148 5.33273 -77.1787 48.6195 -20.7149 PRESSAVG: 480 64.436 -81.288 27.3918 -23.6466 -79.8308 -34.2656 30.9142 22.8375 -15.5515 GPRESSAVG: 480 64.6947 -82.5523 25.9601 -25.4944 -79.5857 -33.6706 30.2284 23.2321 -15.9446 TIMING: 480 CPU: 1.55022, 0.00254564/step Wall: 1.55022, 0.00254564/step, 8.48546e-05 hours remaining, 203.007812 MB of memory in use. ENERGY: 480 206.2880 671.3562 1631.5213 27.2379 -266076.3894 32330.9307 73.7641 0.0000 3914.6306 -227220.6606 33.9497 -231135.2912 -227216.2259 33.5156 -96.2463 -51.7065 543398.8405 -10.3155 -10.2786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00254949 s/step 0.014754 days/ns 203.008 MB memory PRESSURE: 520 1.11395 -18.6284 1.04354 -15.3056 -66.9355 58.9847 -1.59548 15.2172 11.5052 GPRESSURE: 520 40.2562 -11.0122 4.31434 -20.8944 -20.5007 52.6053 -10.4093 30.8819 58.7896 PRESSAVG: 520 92.1237 -47.7208 -53.6937 -28.8994 -106.938 70.5337 -56.5283 64.2389 25.3154 GPRESSAVG: 520 90.9838 -45.8529 -53.2548 -31.6999 -107.066 70.6888 -56.9835 64.416 26.377 TIMING: 520 CPU: 1.65263, 0.0025604/step Wall: 1.65263, 0.0025604/step, 5.68978e-05 hours remaining, 203.007812 MB of memory in use. ENERGY: 520 223.7843 677.7100 1628.6117 28.6938 -266477.5911 32603.9788 70.1145 0.0000 4056.1177 -227188.5802 35.1768 -231244.6979 -227182.2690 34.5763 -18.1055 26.1817 542395.7817 3.5003 3.4315 PRESSURE: 560 -14.7356 -20.8868 -111.692 -65.9116 -7.13084 71.8164 -83.6084 -3.21448 -40.2793 GPRESSURE: 560 35.1307 -27.1237 -100.013 -60.5053 22.6014 72.4363 -78.1488 -14.4578 7.56475 PRESSAVG: 560 4.26345 -20.9074 -51.255 -46.3297 4.03107 61.2098 -45.2436 -4.09426 2.47948 GPRESSAVG: 560 4.9429 -22.7158 -51.5732 -42.7439 4.23177 59.0258 -46.8198 -5.76603 1.6308 TIMING: 560 CPU: 1.75446, 0.00254582/step Wall: 1.75446, 0.00254582/step, 2.82869e-05 hours remaining, 203.007812 MB of memory in use. ENERGY: 560 206.0293 665.8727 1628.7475 28.4876 -266438.0603 32533.2805 70.8217 0.0000 4158.0797 -227146.7414 36.0610 -231304.8211 -227142.4158 35.6383 -20.7152 21.7656 541951.3859 3.5913 3.6018 PRESSURE: 600 -8.87513 -32.244 -76.2398 -89.3236 31.0398 101.601 4.79645 26.6979 -16.4124 GPRESSURE: 600 33.295 -24.0183 -89.0778 -95.9616 74.7785 95.3272 16.8946 35.4735 31.6558 PRESSAVG: 600 68.7519 -76.1085 -66.9321 -128.454 -69.1685 58.5033 -8.46682 -17.5465 5.50247 GPRESSAVG: 600 68.2841 -74.0646 -67.8519 -131.994 -68.4203 60.2689 -6.98463 -17.3498 4.22636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00254732 s/step 0.0147414 days/ns 203.109 MB memory TIMING: 600 CPU: 1.85616, 0.00254235/step Wall: 1.85616, 0.00254235/step, 0 hours remaining, 203.109375 MB of memory in use. ENERGY: 600 215.1883 669.9246 1626.7067 27.0340 -266699.3251 32692.3590 71.8058 0.0000 4264.0926 -227132.2140 36.9804 -231396.3067 -227125.8426 36.3417 1.9174 46.5764 541270.4715 1.6953 1.3634 TCL: Setting parameter langevintemp to 60 TCL: Setting parameter langevinpistontemp to 60 TCL: Running for 600 steps PRESSURE: 600 -9.60562 -30.5165 -76.7717 -87.5964 32.5505 102.809 4.26443 27.905 -16.8128 GPRESSURE: 600 33.2386 -23.9757 -88.8048 -95.9192 74.8408 95.3373 17.1674 35.4834 31.6083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 600 215.1883 669.9246 1626.7067 27.0340 -266699.3248 32692.3590 71.8058 0.0000 4263.8858 -227132.4206 36.9786 -231396.3063 -227126.3006 36.9786 2.0440 46.5626 541270.4715 2.0440 46.5626 PRESSURE: 640 46.2881 -76.7499 8.37623 -178.123 -142.709 51.3545 92.396 -10.7671 25.9711 GPRESSURE: 640 94.9893 -70.715 22.5364 -179.798 -98.6433 19.406 96.5807 -1.07797 64.6287 PRESSAVG: 640 -2.93064 -75.1657 -62.416 -153.327 3.13505 78.8041 27.3222 6.77408 4.81969 GPRESSAVG: 640 -2.30985 -76.4057 -61.6842 -151.2 2.23469 79.2766 28.4858 6.73578 5.50856 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 640 CPU: 1.9637, 0.00254792/step Wall: 1.9637, 0.00254791/step, 0.000396342 hours remaining, 203.113281 MB of memory in use. ENERGY: 640 202.8261 672.5039 1630.0792 27.1987 -266655.3509 32605.5942 67.7434 0.0000 4325.3728 -227124.0327 37.5119 -231449.4055 -227116.2790 37.2652 -23.4833 20.3249 541240.8676 1.6747 1.8111 PRESSURE: 680 -128.568 -32.5146 16.0719 -146.559 -215.592 -45.4832 52.4234 -104.245 -254.14 GPRESSURE: 680 -84.4972 -44.3878 38.1166 -146.916 -172.137 -49.3579 42.685 -100.299 -208.198 PRESSAVG: 680 60.8662 -37.2028 -42.0934 -146.158 -99.2472 -10.7205 16.9478 -66.5779 24.0751 GPRESSAVG: 680 62.2331 -37.677 -39.7783 -144.056 -99.719 -10.1624 15.3697 -65.8411 23.3282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 680 CPU: 2.06486, 0.00252897/step Wall: 2.06486, 0.00252897/step, 0.000365296 hours remaining, 203.113281 MB of memory in use. ENERGY: 680 216.1819 670.3085 1627.3609 26.7060 -266463.1075 32327.7994 66.2735 0.0000 4413.4146 -227115.0627 38.2754 -231528.4773 -227108.5652 37.9954 -199.4334 -154.9439 541080.4854 -4.7686 -4.7192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00259372 s/step 0.01501 days/ns 203.113 MB memory PRESSURE: 720 -50.1891 -5.8556 -87.6332 -70.8688 -222.235 -61.3069 -125.751 -105.521 15.7967 GPRESSURE: 720 -16.0177 0.677415 -75.4042 -71.6476 -180.768 -47.4357 -134.031 -106.489 70.9654 PRESSAVG: 720 9.16225 -54.3683 -21.9865 -150.611 -71.1561 -11.7324 -24.1925 -69.7992 40.3362 GPRESSAVG: 720 8.51278 -51.5073 -24.6647 -151.804 -70.2755 -14.6593 -22.4846 -69.5115 40.1315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 720 CPU: 2.16652, 0.00254152/step Wall: 2.16652, 0.00254152/step, 0.00033887 hours remaining, 203.144531 MB of memory in use. ENERGY: 720 223.5510 668.9198 1622.3421 30.9350 -266669.8277 32455.5117 68.1480 0.0000 4482.3136 -227118.1064 38.8729 -231600.4200 -227112.1408 38.4513 -85.5426 -41.9401 540363.0091 -7.2192 -7.2104 PRESSURE: 760 -137.122 -48.7941 1.5809 -72.0989 -200.938 -102.739 -55.7695 -110.628 -127.033 GPRESSURE: 760 -81.5857 -54.8216 -5.38103 -77.2768 -170.891 -113.899 -46.3103 -107.99 -77.8005 PRESSAVG: 760 33.8986 4.19073 -56.6369 -34.3319 -39.1853 -49.0895 -114.255 -73.5199 22.433 GPRESSAVG: 760 32.4239 0.114254 -56.3275 -32.1275 -39.6242 -47.8504 -113.39 -74.0122 23.9416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 760 CPU: 2.26808, 0.00253896/step Wall: 2.26808, 0.00253896/step, 0.000310317 hours remaining, 203.351562 MB of memory in use. ENERGY: 760 221.9851 686.8798 1630.6044 29.2271 -266695.0791 32396.7753 68.5540 0.0000 4538.1762 -227122.8773 39.3574 -231661.0535 -227115.5492 39.0373 -155.0308 -110.0923 540247.4951 5.7154 5.5804 PRESSURE: 800 46.8128 -43.1537 -103.147 -45.7608 -107.104 -16.6594 -155.302 -7.83038 91.1756 GPRESSURE: 800 93.2656 -24.3825 -109.668 -40.2648 -76.8156 1.89562 -161.783 -10.9227 143.48 PRESSAVG: 800 85.7968 -38.676 -80.1247 -54.4213 -112.253 -54.4705 -134.356 -50.9695 12.4327 GPRESSAVG: 800 86.9754 -37.1803 -80.1083 -56.5526 -111.449 -52.1394 -135.976 -53.9857 10.3617 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00254109 s/step 0.0147054 days/ns 203.352 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 800 CPU: 2.36979, 0.0025427/step Wall: 2.36979, 0.0025427/step, 0.000282522 hours remaining, 203.351562 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: 800 199.8962 679.8381 1627.3061 29.1554 -266859.5552 32540.1917 66.0028 0.0000 4595.4987 -227121.6661 39.8545 -231717.1648 -227113.5430 39.5914 10.2948 53.3100 539725.7543 -4.6745 -4.7038 PRESSURE: 840 216.841 -38.2806 5.42747 -4.04636 45.5315 38.872 -33.8471 54.3163 123.394 GPRESSURE: 840 268.954 -43.557 2.15862 -6.0156 75.283 43.3904 -5.95007 53.8613 180.384 PRESSAVG: 840 69.131 -58.5347 36.5181 -40.2848 -67.1221 4.25207 -9.94308 19.082 15.627 GPRESSAVG: 840 69.4352 -59.6755 36.182 -38.4306 -68.4629 2.2276 -8.7248 20.2584 16.8162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 840 CPU: 2.47153, 0.00254357/step Wall: 2.47153, 0.00254357/step, 0.000254357 hours remaining, 203.351562 MB of memory in use. ENERGY: 840 214.3743 699.7952 1620.8120 27.2243 -267168.7760 32780.1043 67.6270 0.0000 4638.4865 -227120.3522 40.2274 -231758.8388 -227112.1772 40.0377 128.5886 174.8737 539053.0937 5.8786 5.9295 PRESSURE: 880 -20.6086 -20.2801 -1.4773 10.4986 14.7275 79.4032 -18.8257 73.8758 -28.4869 GPRESSURE: 880 25.1425 -43.2641 -25.8205 19.9091 52.6187 80.7699 -17.8689 96.9828 18.5441 PRESSAVG: 880 23.4523 -12.3411 -28.2102 21.0803 -30.3514 38.3897 -52.8962 44.5655 12.2695 GPRESSAVG: 880 24.0421 -14.9835 -28.5986 21.9457 -29.8101 36.1257 -53.5221 46.5003 11.3264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 880 CPU: 2.57339, 0.00254663/step Wall: 2.57339, 0.00254663/step, 0.000226367 hours remaining, 203.351562 MB of memory in use. ENERGY: 880 210.3357 678.5478 1622.3298 28.1832 -267023.9572 32582.1697 71.9960 0.0000 4695.7839 -227134.6111 40.7243 -231830.3950 -227126.5138 40.3840 -11.4560 32.1018 539596.0337 1.7901 1.8528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0025424 s/step 0.014713 days/ns 203.352 MB memory PRESSURE: 920 -174.63 40.2547 -21.3618 12.2938 -246.291 67.5179 -44.3651 38.7138 -147.562 GPRESSURE: 920 -131.28 3.00257 -15.4343 27.2467 -203.274 82.2379 -37.7496 29.4555 -106.316 PRESSAVG: 920 -5.18457 -19.0519 -27.5715 -15.4121 39.585 51.5736 -46.2253 30.5995 -23.343 GPRESSAVG: 920 -6.85692 -19.5297 -27.9199 -15.8321 39.5721 54.3421 -45.1365 29.7222 -22.3923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 920 CPU: 2.67527, 0.00254685/step Wall: 2.67527, 0.00254686/step, 0.000198089 hours remaining, 203.351562 MB of memory in use. ENERGY: 920 220.1517 681.3874 1628.8853 29.1997 -266919.6162 32417.4190 69.0967 0.0000 4729.0143 -227144.4621 41.0125 -231873.4765 -227135.0535 40.9404 -189.4945 -146.9565 540001.7624 3.6858 3.4410 PRESSURE: 960 130.885 6.05819 33.8214 -46.1745 -22.9728 -6.43136 14.3713 -30.6384 33.404 GPRESSURE: 960 184.401 1.48105 26.7953 -53.8776 12.1152 -5.51473 -10.4307 -38.1424 76.866 PRESSAVG: 960 50.7208 27.9905 -14.3892 -18.3291 -110.626 14.9856 -34.5863 -11.6134 52.2356 GPRESSAVG: 960 51.814 31.4798 -13.1764 -19.7105 -110.048 15.4507 -35.6049 -13.7717 51.253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 960 CPU: 2.77677, 0.00253742/step Wall: 2.77677, 0.00253742/step, 0.000169161 hours remaining, 203.351562 MB of memory in use. ENERGY: 960 211.7106 690.0297 1637.4562 28.3380 -267359.7446 32789.1394 67.6789 0.0000 4796.3413 -227139.0507 41.5964 -231935.3919 -227129.8106 41.3716 47.1055 91.1272 538929.6924 -2.5566 -2.3271 WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.242 seconds, 205.668 MB of memory in use OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.013 seconds, 205.852 MB of memory in use PRESSURE: 1000 137.309 -112.901 19.0933 -157.107 -61.359 -25.1856 -14.7579 -44.4717 183.694 GPRESSURE: 1000 197.071 -97.4971 8.25313 -179.435 -26.7045 -22.2753 -16.3237 -52.11 213.277 PRESSAVG: 1000 125.882 -28.4254 -7.48107 -83.376 -110.474 -29.7581 -32.9927 -53.7417 24.5612 GPRESSAVG: 1000 127.016 -30.0625 -8.9055 -84.6811 -111.077 -31.3319 -30.3303 -51.0473 23.4422 TIMING: 1000 CPU: 3.13657, 0.00899521/step Wall: 3.13657, 0.00899521/step, 0.000499734 hours remaining, 206.683594 MB of memory in use. ENERGY: 1000 206.4455 700.2743 1620.4574 29.4412 -267316.3266 32747.7455 64.3971 0.0000 4815.0093 -227132.5564 41.7583 -231947.5656 -227123.4902 41.6904 86.5478 127.8811 538708.3741 13.3231 13.1269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 PRESSURE: 1040 92.7255 -29.1237 -48.5656 -30.3396 -206.382 5.70593 -84.8194 -12.0068 -3.49726 GPRESSURE: 1040 145.064 -42.2222 -66.8266 -22.6522 -163.582 13.1265 -69.4997 8.78961 32.7834 PRESSAVG: 1040 65.4421 -70.9654 7.22172 -88.0047 -134.14 15.3622 -29.3107 0.898944 64.528 GPRESSAVG: 1040 65.2051 -68.8873 9.59354 -87.2661 -134.15 17.7305 -28.2153 0.255275 65.2797 TIMING: 1040 CPU: 3.24028, 0.00259255/step Wall: 3.24028, 0.00259255/step, 0.000115224 hours remaining, 206.683594 MB of memory in use. ENERGY: 1040 218.5935 701.5868 1622.7457 32.7098 -267218.8251 32545.1264 65.1337 0.0000 4880.9741 -227151.9550 42.3303 -232032.9292 -227143.5015 41.9853 -39.0513 4.7550 538993.5285 -1.3898 -1.2216 PRESSURE: 1080 -43.3799 -90.2926 -35.8822 -86.8426 -183.062 58.301 -58.765 4.43092 13.3593 GPRESSURE: 1080 3.00759 -109.459 -11.9885 -56.3021 -140.304 82.8977 -75.1911 0.465273 56.4662 PRESSAVG: 1080 91.1857 -87.3944 -15.0412 -83.6703 -167.248 50.624 -45.1293 13.5102 81.7057 GPRESSAVG: 1080 90.2792 -89.2769 -18.5972 -81.2089 -167.745 52.4996 -45.6433 12.087 83.5071 TIMING: 1080 CPU: 3.34173, 0.00253642/step Wall: 3.34173, 0.00253643/step, 8.45475e-05 hours remaining, 206.875000 MB of memory in use. ENERGY: 1080 215.7241 683.4188 1625.4521 30.6385 -267140.6736 32460.4239 67.6795 0.0000 4900.5017 -227156.8349 42.4997 -232057.3366 -227146.9607 42.4109 -71.0274 -26.9433 538961.5475 1.8810 2.0136 PRESSURE: 1120 53.8049 0.238864 -32.6841 -18.6706 -62.1109 72.0112 -50.1783 -9.43801 -33.9921 GPRESSURE: 1120 116.152 -8.34831 -48.0478 -29.2679 -19.2475 56.9038 -13.1733 -1.8796 -5.39492 PRESSAVG: 1120 52.6236 -28.2041 -51.0334 -36.182 -66.287 15.1349 -73.4051 -54.3365 13.1899 GPRESSAVG: 1120 52.1287 -25.7629 -49.0484 -38.945 -64.6891 10.5735 -76.3573 -49.9177 12.3193 TIMING: 1120 CPU: 3.44302, 0.00253217/step Wall: 3.44302, 0.00253217/step, 5.62704e-05 hours remaining, 206.875000 MB of memory in use. ENERGY: 1120 220.4088 691.7688 1630.5847 29.7688 -267359.9806 32597.0762 66.4443 0.0000 4972.2591 -227151.6698 43.1220 -232123.9290 -227141.6520 42.7238 -14.0994 30.5033 538651.8362 -0.1579 -0.0804 PRESSURE: 1160 -49.4473 35.5265 -7.48876 -10.3903 -226.479 69.0972 -10.6597 4.80323 -33.5847 GPRESSURE: 1160 8.21059 29.6206 -17.2126 -5.28506 -193.327 83.0713 19.4469 29.8807 5.61237 PRESSAVG: 1160 98.7285 -19.8774 24.5263 -52.3711 -57.8531 83.5446 14.6225 10.4516 -38.7082 GPRESSAVG: 1160 97.7715 -19.3989 25.2109 -51.9718 -56.7744 84.3619 16.1487 6.20908 -38.9499 TIMING: 1160 CPU: 3.54464, 0.00254045/step Wall: 3.54464, 0.00254045/step, 2.82272e-05 hours remaining, 206.875000 MB of memory in use. ENERGY: 1160 227.7040 688.4384 1632.5868 29.9853 -267370.5390 32554.1903 68.7344 0.0000 5025.9021 -227142.9976 43.5872 -232168.8998 -227132.7087 43.2473 -103.1704 -59.8346 538474.0267 0.7224 0.6824 PRESSURE: 1200 172.556 -51.8093 -17.4861 -66.5889 -131.506 40.0271 -11.9526 -18.6554 38.4388 GPRESSURE: 1200 224.616 -64.5278 -44.9067 -52.9837 -69.0727 33.9469 -1.35598 -19.1827 54.7248 PRESSAVG: 1200 67.9622 -19.8414 -53.399 -51.1927 -136.489 89.8079 -52.7976 26.8 75.6988 GPRESSAVG: 1200 70.201 -21.9203 -52.6974 -48.4366 -139.623 90.4629 -53.4219 28.7025 76.2359 TIMING: 1200 CPU: 3.64578, 0.00252864/step Wall: 3.64578, 0.00252865/step, 0 hours remaining, 206.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 218.6849 711.5738 1638.3543 31.3233 -267564.2070 32713.3314 67.0748 0.0000 5027.5664 -227156.2981 43.6017 -232183.8645 -227148.8513 43.6449 26.4962 70.0893 538210.9208 2.3906 2.2714 TCL: Setting parameter langevintemp to 61 TCL: Setting parameter langevinpistontemp to 61 TCL: Running for 600 steps PRESSURE: 1200 171.379 -50.8376 -14.9983 -65.617 -129.992 40.4036 -9.46468 -18.2787 39.1686 GPRESSURE: 1200 224.476 -64.4618 -45.0156 -52.9176 -69.4325 34.0594 -1.46479 -19.07 54.4764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 218.6849 711.5738 1638.3543 31.3233 -267564.2068 32713.3312 67.0748 0.0000 5027.3632 -227156.5013 43.5999 -232183.8644 -227146.5443 43.5999 26.8519 69.8401 538210.9208 26.8519 69.8401 PRESSURE: 1240 -54.097 -7.61932 -77.6443 -23.8937 -126.169 -15.5764 -60.2147 -75.5587 38.932 GPRESSURE: 1240 -5.4184 -12.015 -80.294 -26.9302 -81.4721 5.44322 -68.1174 -61.2117 72.5833 PRESSAVG: 1240 70.0407 22.1757 -42.511 8.65191 -117.599 8.86778 -29.4543 -50.6796 55.7246 GPRESSAVG: 1240 69.6217 24.3165 -44.5044 3.70716 -115.243 8.14367 -28.6653 -50.942 53.5267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1240 CPU: 3.75336, 0.00254227/step Wall: 3.75336, 0.00254227/step, 0.000395464 hours remaining, 206.875000 MB of memory in use. ENERGY: 1240 224.2831 708.7274 1621.2976 28.7670 -267527.7729 32648.3423 67.9853 0.0000 5048.0292 -227180.3409 43.7791 -232228.3701 -227170.3709 43.7789 -47.1114 -4.7691 538310.7522 2.7221 2.6351 PRESSURE: 1280 -110.393 -60.3832 34.3716 -51.7806 -175.131 33.3958 32.1194 -6.82327 -173.583 GPRESSURE: 1280 -76.3845 -51.0084 18.7102 -72.8376 -128.294 21.1091 60.6658 -11.3662 -116.406 PRESSAVG: 1280 -3.61767 -43.0181 -1.79867 -44.3924 -46.5747 -34.0792 11.2815 -83.6157 44.6531 GPRESSAVG: 1280 -4.52352 -42.9669 -1.74644 -43.0019 -47.2907 -31.3266 9.72291 -83.6246 45.7629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1280 CPU: 3.85479, 0.00253572/step Wall: 3.85479, 0.00253572/step, 0.000366271 hours remaining, 206.875000 MB of memory in use. ENERGY: 1280 228.4908 683.3526 1622.7244 28.0690 -267436.2544 32497.4042 63.4479 0.0000 5126.7158 -227186.0498 44.4615 -232312.7656 -227175.4472 44.0824 -153.0356 -107.0282 538451.6326 -1.8464 -2.0171 PRESSURE: 1320 23.3875 22.1449 -53.6122 30.558 -75.1101 -87.8992 -100.161 -117.251 76.739 GPRESSURE: 1320 67.169 22.6917 -59.5591 23.051 -47.9998 -87.741 -91.9143 -123.646 137.747 PRESSAVG: 1320 51.5551 23.079 -29.9777 29.5944 -71.8789 -49.3476 -51.8433 -83.3014 -2.37906 GPRESSAVG: 1320 52.5472 22.0111 -28.0003 30.3599 -70.933 -50.0791 -53.4408 -84.4697 -3.74052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1320 CPU: 3.95655, 0.002544/step Wall: 3.95655, 0.002544/step, 0.0003392 hours remaining, 206.875000 MB of memory in use. ENERGY: 1320 220.6778 704.4837 1626.1085 27.5752 -267749.8639 32761.3347 63.8483 0.0000 5167.1278 -227178.7078 44.8120 -232345.8357 -227167.8253 44.4886 8.3388 52.3055 538134.5366 -7.5676 -7.3754 PRESSURE: 1360 117.159 3.17443 42.9736 8.87874 -103.507 -0.256742 -18.7016 -11.4148 -33.4114 GPRESSURE: 1360 175.65 -4.92852 34.4748 8.31462 -58.5556 -1.47661 -6.16975 -56.0842 -2.16982 PRESSAVG: 1360 39.4657 -32.0064 2.77107 -23.9851 -70.5072 -3.8652 -53.5076 -23.8926 17.2248 GPRESSAVG: 1360 39.6254 -33.9959 2.27145 -20.974 -71.9341 -6.16542 -51.3317 -21.1286 19.0973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1360 CPU: 4.05816, 0.0025401/step Wall: 4.05816, 0.00254011/step, 0.000310458 hours remaining, 206.875000 MB of memory in use. ENERGY: 1360 220.6934 701.3022 1618.8057 29.4738 -267678.7788 32680.6110 65.7984 0.0000 5174.8106 -227187.2839 44.8786 -232362.0944 -227175.7538 44.6288 -6.5866 38.3081 537912.5908 -4.6056 -4.4038 PRESSURE: 1400 87.6579 -0.00590574 -0.683728 15.8961 32.903 -42.3447 -66.062 -30.5068 57.8644 GPRESSURE: 1400 132.878 -10.5466 -14.9684 22.8273 88.7569 -48.5183 -67.3158 -16.0969 92.1022 PRESSAVG: 1400 93.7867 -10.0137 -29.6581 -0.201762 -67.1247 -13.4395 -92.2713 -13.29 4.84818 GPRESSAVG: 1400 94.3595 -8.28514 -29.1792 -5.1295 -67.0398 -12.5709 -93.4042 -14.5828 3.45303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1400 CPU: 4.16013, 0.00254924/step Wall: 4.16012, 0.00254924/step, 0.000283249 hours remaining, 206.875000 MB of memory in use. ENERGY: 1400 223.8614 693.7003 1625.2650 30.0042 -267864.7684 32834.3836 70.3061 0.0000 5190.3085 -227196.9393 45.0130 -232387.2478 -227185.1866 44.8463 59.4751 104.5792 537870.4310 10.5034 10.2576 PRESSURE: 1440 -19.8163 -75.8187 50.0713 -42.0029 -108.837 -92.9625 -9.53709 -82.2719 -75.8816 GPRESSURE: 1440 29.4448 -52.3842 53.3614 -42.707 -72.1882 -83.7916 27.2744 -101.935 -32.809 PRESSAVG: 1440 88.3372 11.9761 23.3702 28.2368 -31.1167 -18.8955 -42.7062 -2.88939 -48.3983 GPRESSAVG: 1440 86.9939 11.4579 21.1418 30.5644 -30.6779 -17.5556 -40.1067 -5.12064 -47.4086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1440 CPU: 4.2617, 0.00253927/step Wall: 4.2617, 0.00253927/step, 0.000253927 hours remaining, 206.875000 MB of memory in use. ENERGY: 1440 223.3084 714.2338 1627.2274 29.1886 -267726.1338 32634.9968 69.2050 0.0000 5223.2306 -227204.7432 45.2986 -232427.9738 -227192.8024 45.2366 -68.1783 -25.1841 538110.9845 2.9407 2.9691 PRESSURE: 1480 -78.984 108.446 -135.458 137.192 -160.884 22.7107 -156.995 12.9161 -82.0586 GPRESSURE: 1480 -36.5499 108.931 -126.165 135.628 -130.005 24.525 -187.109 15.9408 -20.5482 PRESSAVG: 1480 33.5747 -7.03555 -62.404 27.8323 -92.9187 -11.3957 -104.298 -10.5862 26.7094 GPRESSAVG: 1480 33.2767 -6.72468 -61.545 28.9238 -93.6211 -11.5181 -106.381 -7.85261 27.2861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1480 CPU: 4.36349, 0.00254491/step Wall: 4.36349, 0.00254491/step, 0.000226215 hours remaining, 206.875000 MB of memory in use. ENERGY: 1480 221.8271 698.1486 1637.5975 27.8868 -267647.4884 32553.1294 70.0001 0.0000 5221.9801 -227216.9187 45.2877 -232438.8989 -227204.9337 45.4957 -107.3088 -62.3677 537974.5514 -10.8782 -11.0194 PRESSURE: 1520 57.3327 -31.5307 -85.8165 -22.7578 -90.2011 -14.9511 -77.9855 -49.9539 -5.66547 GPRESSURE: 1520 107.128 -17.7175 -77.7833 -30.6728 -59.803 -40.0658 -64.4195 -60.1429 42.898 PRESSAVG: 1520 20.4941 4.85008 -62.4855 27.7979 -55.9127 -19.0966 -65.0396 -41.8627 40.0662 GPRESSAVG: 1520 20.5698 4.70765 -62.0071 23.7831 -55.9809 -20.816 -65.2405 -42.6243 39.9421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1520 CPU: 4.46488, 0.00253465/step Wall: 4.46488, 0.00253465/step, 0.000197139 hours remaining, 206.875000 MB of memory in use. ENERGY: 1520 226.1276 704.6761 1632.7797 28.5749 -267937.2417 32781.1923 71.9163 0.0000 5284.1243 -227207.8504 45.8267 -232491.9748 -227195.7349 45.6433 -12.8446 30.0742 537598.6112 1.5492 1.5103 PRESSURE: 1560 75.5907 -66.7284 -114.961 -69.2877 -22.4792 -2.65921 -102.964 -59.2475 -75.7161 GPRESSURE: 1560 123.62 -66.7193 -96.9493 -56.426 23.7461 -8.56069 -86.2486 -61.9229 -33.8267 PRESSAVG: 1560 65.1121 -32.4089 -93.4884 -37.7403 -33.6985 -7.93991 -84.614 -54.1983 -27.9803 GPRESSAVG: 1560 65.0027 -35.9763 -97.3602 -32.7026 -34.0577 -8.68783 -79.0209 -51.5314 -26.7101 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1560 CPU: 4.56642, 0.00253848/step Wall: 4.56642, 0.00253848/step, 0.000169232 hours remaining, 206.937500 MB of memory in use. ENERGY: 1560 220.5689 703.6543 1626.7229 28.9442 -267848.2441 32710.2019 72.7072 0.0000 5301.7274 -227183.7173 45.9793 -232485.4447 -227170.8640 45.8222 -7.5349 37.8465 537935.9555 1.1444 1.4116 PRESSURE: 1600 -131.822 -47.1679 -94.516 -17.6965 -106.236 58.513 -74.6203 -3.81888 -59.8888 GPRESSURE: 1600 -79.9723 -58.2675 -114.575 14.2233 -65.8306 110.117 -54.1047 -48.9272 -24.9372 PRESSAVG: 1600 71.3674 -33.843 -68.9795 -18.977 -52.8937 31.2817 -51.2482 -29.6731 -34.3129 GPRESSAVG: 1600 75.8863 -28.0087 -67.922 -22.3641 -52.9522 34.2547 -54.6231 -37.4839 -38.8534 TIMING: 1600 CPU: 4.66831, 0.00254739/step Wall: 4.66831, 0.00254739/step, 0.000141522 hours remaining, 206.937500 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: 1600 223.9260 705.2837 1626.3662 28.7670 -267779.0322 32602.3147 68.0478 0.0000 5342.1248 -227182.2019 46.3297 -232524.3267 -227170.9947 46.1262 -99.3155 -56.9133 537922.2796 -5.2797 -5.3064 PRESSURE: 1640 -30.1859 67.2025 -18.9278 60.5799 -91.3999 46.013 -0.940417 3.60773 -115.728 GPRESSURE: 1640 -0.682747 46.7888 -3.76459 89.4654 -55.8026 70.4254 -4.2418 -6.53536 -52.2114 PRESSAVG: 1640 6.5724 -2.25766 -68.0992 5.76103 -3.81577 68.8224 -45.9843 15.2022 -15.098 GPRESSAVG: 1640 2.52471 -1.85352 -64.686 6.37415 -2.83355 65.6178 -47.4539 18.8942 -11.7109 TIMING: 1640 CPU: 4.76994, 0.00254069/step Wall: 4.76994, 0.00254069/step, 0.000112919 hours remaining, 206.937500 MB of memory in use. ENERGY: 1640 218.6890 721.2432 1629.4817 30.3041 -267763.6357 32577.7831 65.2230 0.0000 5362.3629 -227158.5486 46.5052 -232520.9115 -227145.8140 46.3938 -79.1045 -36.2322 537761.3266 -4.1138 -4.0066 PRESSURE: 1680 -72.1583 -26.4964 -17.6214 -58.7292 -39.9954 -1.79442 8.27517 -24.4262 9.2881 GPRESSURE: 1680 -17.0954 15.6657 -17.421 -77.0778 4.84045 -4.99842 7.69877 3.23277 38.4038 PRESSAVG: 1680 26.9698 -25.1363 -63.4808 -42.1606 -19.4684 -3.16554 -39.3244 -32.6581 -2.18674 GPRESSAVG: 1680 27.7078 -27.6835 -64.0892 -40.1362 -19.5136 -1.04455 -37.6942 -30.7693 -2.93485 TIMING: 1680 CPU: 4.87175, 0.00254515/step Wall: 4.87175, 0.00254515/step, 8.48384e-05 hours remaining, 206.937500 MB of memory in use. ENERGY: 1680 221.8953 713.2608 1625.1079 31.4522 -267836.9516 32646.8965 66.3337 0.0000 5385.7547 -227146.2505 46.7081 -232532.0052 -227134.2979 46.5374 -34.2885 8.7163 537710.9148 1.7715 1.7531 PRESSURE: 1720 -47.4739 -43.3622 -28.9481 -99.238 -93.2642 -67.069 -28.5165 -56.5028 -172.253 GPRESSURE: 1720 -3.3494 -35.0709 -12.7619 -94.9337 -54.753 -69.8823 -48.7263 -39.464 -134.484 PRESSAVG: 1720 64.1397 -11.2639 -64.3766 -63.5542 -22.3401 -13.7265 -45.274 -23.512 -50.8422 GPRESSAVG: 1720 64.6243 -11.8103 -63.851 -60.3192 -23.134 -16.9166 -47.1052 -20.4392 -50.8884 TIMING: 1720 CPU: 4.97324, 0.00253738/step Wall: 4.97324, 0.00253738/step, 5.63863e-05 hours remaining, 206.937500 MB of memory in use. ENERGY: 1720 227.2977 720.5436 1624.0261 28.6985 -267802.2181 32595.2597 68.8306 0.0000 5399.8009 -227137.7610 46.8299 -232537.5620 -227124.8745 46.8042 -104.3302 -64.1954 537838.9579 -3.0142 -3.1327 PRESSURE: 1760 -83.1007 -125.556 -103.238 -169.341 -105.78 -76.8704 -102.796 -45.4202 -65.5536 GPRESSURE: 1760 -18.6677 -96.5179 -163.583 -165.935 -66.3516 -38.9485 -60.0512 -86.3452 -41.0234 PRESSAVG: 1760 52.1856 -29.2472 -21.0939 -80.2671 -24.3498 -62.4952 -24.6869 -39.8759 -13.0969 GPRESSAVG: 1760 52.2469 -28.7779 -24.2436 -82.9614 -24.9996 -60.8626 -22.2897 -43.2289 -12.6882 TIMING: 1760 CPU: 5.07466, 0.00253554/step Wall: 5.07466, 0.00253554/step, 2.81727e-05 hours remaining, 206.937500 MB of memory in use. ENERGY: 1760 221.3180 711.5249 1640.8311 29.7941 -267860.6149 32647.2111 68.0494 0.0000 5413.8964 -227127.9898 46.9521 -232541.8862 -227114.9681 46.8278 -84.8116 -42.0142 537630.2257 4.9130 4.8530 PRESSURE: 1800 -152.724 93.0279 3.01239 75.4742 -237.456 -102.031 18.2421 -94.9559 -101.011 GPRESSURE: 1800 -120.723 81.8213 -4.75432 62.0259 -173.369 -108.919 10.2174 -65.9863 -65.0999 PRESSAVG: 1800 4.53658 -21.2925 -68.6682 -56.1634 -30.4593 -99.5498 -65.767 -77.0052 24.518 GPRESSAVG: 1800 4.57198 -20.6742 -66.7581 -56.3248 -30.1864 -101.312 -68.3787 -76.1882 24.9617 TIMING: 1800 CPU: 5.17605, 0.00253477/step Wall: 5.17605, 0.00253477/step, 0 hours remaining, 206.937500 MB of memory in use. ENERGY: 1800 223.3336 707.1708 1633.1838 32.5552 -267702.4280 32482.8161 64.8349 0.0000 5429.6617 -227128.8719 47.0888 -232558.5336 -227116.4413 47.0123 -163.7302 -119.7307 537784.8119 -0.4682 -0.2176 TCL: Setting parameter langevintemp to 62 TCL: Setting parameter langevinpistontemp to 62 TCL: Running for 600 steps PRESSURE: 1800 -154.046 93 1.73881 75.446 -237.532 -100.624 16.9686 -93.5489 -96.612 GPRESSURE: 1800 -120.774 82.015 -4.62659 62.2193 -173.514 -108.892 10.3451 -65.9593 -65.1489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 1800 223.3336 707.1708 1633.1838 32.5552 -267702.4287 32482.8163 64.8349 0.0000 5429.4564 -227129.0777 47.0871 -232558.5342 -227116.0479 47.0871 -162.7301 -119.8122 537784.8119 -162.7301 -119.8122 PRESSURE: 1840 83.4077 1.36021 -0.148623 8.98476 -72.6962 -92.8292 -5.24103 -113.112 -263.607 GPRESSURE: 1840 143.495 0.777863 -22.2403 5.48922 -40.8624 -96.4161 14.7494 -63.1696 -231.034 PRESSAVG: 1840 112.864 27.4478 -20.4567 24.1495 -57.0163 -27.4475 -15.507 -33.9238 -60.2789 GPRESSAVG: 1840 114.724 27.2997 -22.3077 21.7405 -56.961 -23.3853 -11.6956 -35.7731 -62.1473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1840 CPU: 5.28306, 0.00253034/step Wall: 5.28306, 0.00253035/step, 0.000393609 hours remaining, 206.937500 MB of memory in use. ENERGY: 1840 228.6646 708.8819 1627.1598 30.1468 -267802.3934 32552.3315 70.3762 0.0000 5465.8283 -227119.0043 47.4025 -232584.8326 -227107.4231 47.4965 -84.2984 -42.8005 537520.5491 -1.4771 -1.4613 PRESSURE: 1880 7.48353 -2.49295 -30.524 9.83795 -22.3364 37.697 -29.7481 12.7078 31.1776 GPRESSURE: 1880 32.6906 -10.0046 4.70149 39.2861 34.3312 37.4872 -32.7489 17.9471 85.447 PRESSAVG: 1880 36.8521 6.97116 -41.8439 22.5068 28.0886 7.09277 -38.7347 -16.9123 -56.0734 GPRESSAVG: 1880 32.6696 7.0655 -42.3328 24.1303 29.8715 8.04656 -39.2739 -16.8042 -53.6244 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1880 CPU: 5.38459, 0.0025382/step Wall: 5.38459, 0.0025382/step, 0.000366629 hours remaining, 206.937500 MB of memory in use. ENERGY: 1880 217.8393 736.5138 1628.7382 30.9280 -268009.7325 32712.7707 72.5199 0.0000 5521.7977 -227088.6249 47.8879 -232610.4227 -227075.8928 47.6978 5.4416 50.8229 537162.2072 2.9557 2.9723 PRESSURE: 1920 46.0502 41.5155 -42.6768 49.8787 31.0785 30.5552 -40.8424 7.00289 62.1192 GPRESSURE: 1920 99.9176 4.65315 -42.9555 51.8596 70.6285 37.5187 -61.5238 7.316 101.772 PRESSAVG: 1920 -17.355 -3.11888 -24.9421 11.7119 -26.4726 33.4085 -32.1496 8.52943 47.0827 GPRESSAVG: 1920 -16.4238 -1.89254 -18.4067 11.0438 -27.7814 32.9975 -38.7406 8.51509 46.9303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1920 CPU: 5.48588, 0.00253237/step Wall: 5.48588, 0.00253237/step, 0.000337649 hours remaining, 206.937500 MB of memory in use. ENERGY: 1920 224.2643 726.1857 1631.3559 34.9353 -268076.1233 32794.4246 73.4543 0.0000 5527.5555 -227063.9478 47.9378 -232591.5033 -227051.5901 47.8431 46.4159 90.7727 536833.7687 1.0850 0.9084 PRESSURE: 1960 3.55869 128.198 -85.7603 75.6141 -7.15664 26.9462 -82.6104 7.16604 55.6709 GPRESSURE: 1960 52.4057 102.757 -95.6656 92.1997 36.7056 50.401 -98.5789 18.1165 93.9097 PRESSAVG: 1960 -2.27023 43.1335 -50.243 19.3788 1.64333 22.8361 -48.5932 4.42162 45.6461 GPRESSAVG: 1960 -0.0173017 41.4852 -55.5157 22.5171 1.78232 23.1959 -44.6342 5.3416 43.8957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1960 CPU: 5.58711, 0.00253077/step Wall: 5.58711, 0.00253077/step, 0.000309316 hours remaining, 206.937500 MB of memory in use. ENERGY: 1960 227.4819 707.8788 1629.4168 29.7817 -267980.0539 32694.5223 69.3575 0.0000 5560.7084 -227060.9065 48.2253 -232621.6149 -227047.7727 47.9960 17.3577 61.0070 536671.4226 15.0064 15.2202 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.027 seconds, 206.938 MB of memory in use PRESSURE: 2000 -113.029 -96.2707 -85.4607 -186.024 -132.108 42.0684 -75.243 22.0807 -59.3652 GPRESSURE: 2000 -68.0348 -90.025 -86.6851 -217.398 -87.4447 64.6183 -36.7855 6.09142 -23.7052 PRESSAVG: 2000 -10.1769 40.437 -103.351 -30.6461 -17.6647 27.7734 -98.3233 5.67445 30.3354 GPRESSAVG: 2000 -10.8813 41.4219 -101.405 -36.0803 -17.4041 27.7078 -99.2436 5.09843 30.3535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2000 CPU: 5.71675, 0.003241/step Wall: 5.71675, 0.003241/step, 0.000360111 hours remaining, 206.937500 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: 2000 219.6138 709.3580 1628.4386 27.9588 -267841.0434 32558.9472 69.5430 0.0000 5589.7245 -227037.4595 48.4770 -232627.1840 -227023.3409 48.3231 -101.5008 -59.7282 536954.0615 0.8313 0.6894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.004 seconds, 206.941 MB of memory in use PRESSURE: 2040 -104.142 39.6573 -94.236 -59.2121 -119.079 62.3014 -80.6547 54.8252 -278.517 GPRESSURE: 2040 -51.4355 58.2242 -106.949 -68.7062 -86.2443 94.908 -110.345 32.1753 -232.774 PRESSAVG: 2040 46.0215 -17.3044 -47.2976 -112.303 22.4479 9.82141 -29.8546 -8.64592 -43.2354 GPRESSAVG: 2040 42.5425 -20.3574 -46.189 -108.964 24.0291 7.91746 -30.1095 -7.24844 -41.2774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2040 CPU: 5.82418, 0.00268561/step Wall: 5.82418, 0.00268561/step, 0.000268561 hours remaining, 206.941406 MB of memory in use. ENERGY: 2040 228.3326 719.7309 1634.1543 32.2406 -267891.4721 32561.4261 64.2297 0.0000 5622.0875 -227029.2704 48.7577 -232651.3579 -227014.2733 48.5431 -167.2458 -123.4847 537120.7449 8.4113 8.4314 PRESSURE: 2080 103.105 6.08029 2.60979 -76.5203 -104.261 32.8155 -74.1362 47.1566 -3.62668 GPRESSURE: 2080 151.336 26.134 -22.2777 -64.8507 -56.9951 50.8907 -69.8112 31.1158 30.1012 PRESSAVG: 2080 67.8429 13.5349 -26.7488 -76.0339 -30.7217 28.4386 -60.3807 34.9028 -35.0679 GPRESSAVG: 2080 71.7769 15.1426 -29.0467 -77.0427 -31.8949 32.105 -58.0931 34.3497 -37.3964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2080 CPU: 5.92614, 0.00254907/step Wall: 5.92614, 0.00254907/step, 0.000226584 hours remaining, 206.941406 MB of memory in use. ENERGY: 2080 232.5584 722.8706 1629.7390 31.0000 -268073.4947 32738.0695 64.1635 0.0000 5638.8023 -227016.2913 48.9026 -232655.0936 -227001.6532 48.7760 -1.5943 41.4808 536803.5453 0.6844 0.8285 PRESSURE: 2120 -24.0533 0.636131 4.80044 -20.222 -43.4994 -4.94531 -91.4667 -8.78584 -28.2093 GPRESSURE: 2120 -13.3405 26.7022 -38.7974 -36.6016 20.1057 -6.61352 -80.37 -22.9442 32.0836 PRESSAVG: 2120 53.1102 15.7067 2.20635 -39.6243 40.0877 9.82773 -91.0236 19.5489 -60.6982 GPRESSAVG: 2120 50.8663 19.6769 0.300088 -42.0205 39.0666 7.88201 -91.1056 22.1631 -57.5863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2120 CPU: 6.02768, 0.00253847/step Wall: 6.02768, 0.00253848/step, 0.000197437 hours remaining, 206.941406 MB of memory in use. ENERGY: 2120 223.3146 719.2680 1632.7671 31.8161 -268095.3193 32764.8013 68.9142 0.0000 5648.6100 -227005.8282 48.9877 -232654.4382 -226991.1668 48.9584 -31.9207 12.9496 536747.2980 10.8332 10.7822 PRESSURE: 2160 23.5076 -52.7974 22.5518 -59.1869 -90.6575 -9.32018 -42.2502 -40.2591 -74.974 GPRESSURE: 2160 82.9455 -37.6142 14.7937 -45.8124 -57.8613 -4.37832 -21.1109 -35.8269 -43.0008 PRESSAVG: 2160 25.3634 -16.3664 -43.8852 -23.5777 -61.0628 28.5535 -128.732 8.3045 40.2119 GPRESSAVG: 2160 27.241 -16.2454 -44.3602 -24.1903 -59.5191 31.044 -130.089 5.47122 37.1196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2160 CPU: 6.12971, 0.00255072/step Wall: 6.12971, 0.00255072/step, 0.000170048 hours remaining, 206.941406 MB of memory in use. ENERGY: 2160 236.8552 706.0215 1627.0895 30.4870 -268012.6771 32676.8767 71.9768 0.0000 5659.5965 -227003.7740 49.0830 -232663.3705 -226989.5355 49.1793 -47.3746 -5.9722 536743.0797 1.5042 1.6138 PRESSURE: 2200 -77.5169 55.6523 -83.5781 31.6773 -63.8608 -91.9642 -126.097 -129.936 -107.473 GPRESSURE: 2200 -35.8173 11.6908 -108.91 65.0711 -21.5413 -71.6337 -127.797 -135.197 -56.1227 PRESSAVG: 2200 32.2902 11.994 -59.7144 -1.02916 -37.5731 25.6392 -117.379 -12.9585 0.396543 GPRESSAVG: 2200 32.1014 7.22409 -55.5754 3.24144 -37.7941 20.5225 -118.416 -12.9273 0.934233 TIMING: 2200 CPU: 6.2317, 0.00254981/step Wall: 6.2317, 0.00254981/step, 0.000141656 hours remaining, 206.941406 MB of memory in use. ENERGY: 2200 223.3306 729.1501 1633.6410 30.7970 -267907.6367 32534.1506 72.9907 0.0000 5702.6687 -226980.9080 49.4565 -232683.5767 -226965.8683 49.2715 -82.9504 -37.8271 536670.4386 -1.6288 -1.5862 PRESSURE: 2240 -85.3989 -18.0721 -95.6394 -40.4153 -79.8951 76.479 -93.0865 48.9731 29.4129 GPRESSURE: 2240 -23.8023 -53.1682 -85.765 -51.2029 -44.282 99.2614 -97.8308 38.3812 57.4886 PRESSAVG: 2240 21.4979 22.7482 -69.1924 -5.51605 -64.846 26.9097 -86.3537 -3.53807 31.0922 GPRESSAVG: 2240 21.5268 20.4509 -68.9996 -7.74883 -65.8712 28.1299 -90.0776 -3.26562 31.3322 TIMING: 2240 CPU: 6.33308, 0.00253446/step Wall: 6.33308, 0.00253446/step, 0.000112643 hours remaining, 206.941406 MB of memory in use. ENERGY: 2240 222.7085 739.9793 1637.5913 30.3041 -267978.2339 32604.6286 68.7385 0.0000 5696.5275 -226977.7562 49.4032 -232674.2837 -226962.8152 49.4414 -45.2937 -3.5319 536376.9089 -4.0853 -4.3374 PRESSURE: 2280 -98.7492 -34.3185 -55.4038 -46.3549 -165.273 49.4787 -38.9455 34.742 -201.576 GPRESSURE: 2280 -69.9096 -21.1421 -55.952 -69.3678 -125.54 92.1629 -18.6226 36.4954 -147.17 PRESSAVG: 2280 33.3356 -75.1001 -47.9098 -93.1646 -9.40958 67.3656 -37.5419 44.0954 -5.56203 GPRESSAVG: 2280 31.5151 -69.1226 -46.9077 -93.2649 -8.88357 66.4098 -34.0227 48.1759 -3.90369 TIMING: 2280 CPU: 6.43463, 0.0025389/step Wall: 6.43463, 0.0025389/step, 8.463e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 2280 230.0681 738.4319 1620.4334 30.1656 -267827.6166 32477.9520 67.3342 0.0000 5694.2438 -226968.9877 49.3834 -232663.2315 -226952.9669 49.4530 -155.1992 -114.2066 536667.4315 6.1213 6.2426 PRESSURE: 2320 -44.1026 -31.4138 -2.43304 -15.571 6.30593 -34.2421 2.69032 -51.943 -173.142 GPRESSURE: 2320 -17.7582 -11.9095 -40.7928 -48.1253 60.6266 -19.7254 43.6662 -44.4634 -132.254 PRESSAVG: 2320 34.797 -1.64929 -65.3958 4.02686 20.1856 77.4884 -57.6563 62.676 -51.0022 GPRESSAVG: 2320 35.9835 -2.98471 -67.6779 1.31251 19.9211 77.3016 -55.3781 57.778 -52.1021 TIMING: 2320 CPU: 6.53592, 0.00253216/step Wall: 6.53592, 0.00253216/step, 5.62702e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 2320 223.0669 732.1553 1625.7041 35.3256 -267917.0636 32560.7390 66.6113 0.0000 5731.4298 -226942.0317 49.7059 -232673.4615 -226925.1610 49.7289 -70.3129 -29.7951 536409.2561 1.3268 1.2675 PRESSURE: 2360 -57.3105 -19.8321 -94.2374 5.56408 -29.1301 25.5599 -67.0738 15.0393 -7.03265 GPRESSURE: 2360 -22.8154 -40.7159 -83.734 26.1394 21.1424 45.4865 -62.5251 -7.8501 43.1279 PRESSAVG: 2360 27.2714 -38.8776 -24.3969 -19.0202 47.4518 26.0038 -5.92497 11.2002 -52.9054 GPRESSAVG: 2360 27.9647 -38.621 -23.8311 -16.4342 48.9491 25.2389 -4.13775 13.4705 -55.8424 TIMING: 2360 CPU: 6.63783, 0.00254771/step Wall: 6.63783, 0.00254771/step, 2.83079e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 2360 228.0363 718.5096 1630.0804 31.5063 -268037.8424 32665.6367 63.9597 0.0000 5779.3562 -226920.7573 50.1216 -232700.1135 -226906.9705 50.0616 -31.1578 13.8183 535980.2227 7.2726 7.0238 PRESSURE: 2400 -69.1323 56.7054 -58.7592 74.4678 -10.5723 42.6021 -21.0176 49.1323 -110.652 GPRESSURE: 2400 -35.7289 56.3923 -51.2238 80.5597 43.2015 65.4787 -66.8843 66.2212 -70.7724 PRESSAVG: 2400 13.7093 81.3662 -80.8658 96.1005 17.6228 -11.0003 -49.3505 -15.0992 -21.3062 GPRESSAVG: 2400 12.4799 79.0986 -80.8783 97.1757 16.262 -11.2079 -53.4511 -15.613 -18.6377 TIMING: 2400 CPU: 6.73972, 0.00254739/step Wall: 6.73972, 0.00254739/step, 0 hours remaining, 206.941406 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: 2400 221.4591 732.9674 1634.6884 32.7510 -268081.2563 32660.1185 64.4107 0.0000 5810.0672 -226924.7941 50.3879 -232734.8613 -226908.2673 50.2640 -63.4522 -21.0999 536133.7774 3.3420 3.3681 TCL: Setting parameter langevintemp to 63 TCL: Setting parameter langevinpistontemp to 63 TCL: Running for 600 steps PRESSURE: 2400 -71.4538 58.0555 -58.6798 75.8175 -9.94208 39.8295 -20.9382 46.3596 -110.346 GPRESSURE: 2400 -35.7103 56.4686 -51.3358 80.6357 43.2174 65.3973 -66.9963 66.1397 -70.5935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 221.4591 732.9674 1634.6884 32.7510 -268081.2561 32660.1184 64.4107 0.0000 5809.8574 -226925.0037 50.3861 -232734.8611 -226909.5374 50.3861 -63.9140 -21.0288 536133.7774 -63.9140 -21.0288 PRESSURE: 2440 -68.3501 -0.0423363 -58.4768 -2.1065 -120.919 -29.0788 -41.492 -32.8983 -135.228 GPRESSURE: 2440 -11.6714 6.60007 -100.284 -29.0573 -94.0294 -44.8746 -18.9293 -46.2146 -91.7216 PRESSAVG: 2440 -1.43475 5.07026 -95.8465 17.0266 1.64433 -7.08319 -65.7561 -4.08366 6.07349 GPRESSAVG: 2440 -1.40744 3.64146 -94.4121 15.7818 1.68103 -1.77734 -65.6472 -7.78612 5.4737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2440 CPU: 6.84719, 0.00254413/step Wall: 6.84719, 0.00254413/step, 0.000395753 hours remaining, 206.941406 MB of memory in use. ENERGY: 2440 228.0425 734.1692 1627.3657 30.3958 -267964.4803 32530.1268 65.0706 0.0000 5852.2135 -226897.0963 50.7534 -232749.3098 -226881.3499 50.4177 -108.1656 -65.8075 536242.3745 2.0944 1.9158 PRESSURE: 2480 -138.805 79.8758 -71.3823 54.973 -243.26 33.3233 -96.6581 29.7769 -80.1001 GPRESSURE: 2480 -113.675 58.4512 -95.6954 68.1902 -188.838 66.13 -96.3121 41.4609 -39.3538 PRESSAVG: 2480 32.017 52.7476 -22.1647 33.8149 -5.08609 6.6263 -30.3803 -0.905311 -13.3792 GPRESSAVG: 2480 30.8958 53.4799 -27.2861 36.9045 -2.93516 5.71465 -28.0469 1.0311 -14.5616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2480 CPU: 6.9484, 0.00253036/step Wall: 6.9484, 0.00253036/step, 0.000365497 hours remaining, 206.941406 MB of memory in use. ENERGY: 2480 239.1079 732.1015 1629.2790 29.9639 -267881.0629 32485.5861 68.6962 0.0000 5821.2581 -226875.0702 50.4850 -232696.3284 -226859.3093 50.4375 -154.0549 -113.9555 536395.4513 4.5172 4.4663 PRESSURE: 2520 -78.2723 88.7738 -98.9915 38.6512 -39.0096 -6.52899 -166.754 28.9813 -92.998 GPRESSURE: 2520 -40.7794 103.527 -115.136 17.4131 10.9168 -16.6893 -121.093 38.5977 -61.3901 PRESSAVG: 2520 14.6657 43.3702 -52.427 0.870367 -9.72162 17.8376 -102.183 31.9539 -7.86013 GPRESSAVG: 2520 15.276 44.9388 -47.6106 -1.49867 -10.1364 15.4734 -103.746 33.2074 -8.42646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2520 CPU: 7.04994, 0.00253843/step Wall: 7.04994, 0.00253843/step, 0.000338457 hours remaining, 206.941406 MB of memory in use. ENERGY: 2520 223.3670 720.9648 1635.7434 29.2520 -267956.5050 32535.3888 72.5104 0.0000 5880.0100 -226859.2685 50.9945 -232739.2784 -226842.7866 50.7174 -70.0933 -30.4176 536075.4703 -0.9720 -1.0956 PRESSURE: 2560 -42.7596 -8.2197 -51.1085 -64.4996 8.56503 50.9882 -111.859 75.4309 -118.966 GPRESSURE: 2560 16.5466 -28.4186 -62.1271 -28.4741 33.9142 83.666 -94.4341 49.9912 -80.2111 PRESSAVG: 2560 19.2935 -6.66089 -63.091 -60.2161 20.7715 20.3266 -130.429 55.7657 -27.5479 GPRESSAVG: 2560 18.7823 -5.57352 -58.2761 -58.1451 20.8022 21.1902 -132.073 55.3392 -26.8025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2560 CPU: 7.15117, 0.00253064/step Wall: 7.15117, 0.00253064/step, 0.000309301 hours remaining, 206.941406 MB of memory in use. ENERGY: 2560 231.4889 734.8072 1633.7181 29.3654 -268059.8085 32644.3894 70.3006 0.0000 5889.7454 -226825.9934 51.0789 -232715.7388 -226809.2470 50.9581 -51.0535 -9.9167 536139.6387 4.1724 4.2607 PRESSURE: 2600 89.6075 11.6919 -16.7665 -11.5345 81.7953 13.9702 -56.3992 33.3302 48.7568 GPRESSURE: 2600 128.94 13.4396 -40.4331 -30.4226 135.04 2.06954 -19.8552 -8.46278 74.7563 PRESSAVG: 2600 14.1714 49.8525 -54.2859 3.31924 22.4518 -16.3756 -103.38 3.71914 -31.6839 GPRESSAVG: 2600 18.9631 46.7641 -58.368 1.83992 20.183 -12.9944 -100.77 0.351777 -34.4037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2600 CPU: 7.25234, 0.00252931/step Wall: 7.25234, 0.00252931/step, 0.000281034 hours remaining, 206.941406 MB of memory in use. ENERGY: 2600 230.5296 736.7232 1635.7163 31.7613 -268241.6259 32836.7697 66.4083 0.0000 5897.4423 -226806.2753 51.1457 -232703.7175 -226789.6743 51.2071 73.3865 112.9121 536002.8756 1.6464 1.5808 PRESSURE: 2640 -84.4988 13.7197 -94.8068 52.4064 -150.796 29.7041 -83.0201 24.3553 31.4524 GPRESSURE: 2640 -24.4005 41.366 -91.3847 64.6623 -119.957 8.13122 -101.059 45.7414 67.1339 PRESSAVG: 2640 7.58488 7.47608 -83.5387 16.4924 -15.414 20.1188 -101.824 25.0266 14.1325 GPRESSAVG: 2640 3.79966 10.376 -85.7616 14.9318 -12.9304 17.0453 -100.001 26.9878 15.7982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2640 CPU: 7.35412, 0.00254445/step Wall: 7.35412, 0.00254445/step, 0.000254445 hours remaining, 206.941406 MB of memory in use. ENERGY: 2640 228.7418 738.3708 1641.3820 34.3356 -268042.0351 32626.1227 66.5362 0.0000 5919.9953 -226786.5507 51.3413 -232706.5459 -226769.2783 51.2726 -67.9474 -25.7411 536035.8702 2.1011 2.2225 PRESSURE: 2680 65.4297 -39.5841 19.4995 33.9397 4.19254 -34.2234 106.981 -38.5809 -102.029 GPRESSURE: 2680 88.1894 1.20969 12.0853 34.7714 53.23 -97.1848 104.119 3.3417 -58.4706 PRESSAVG: 2680 -14.2567 -17.628 -84.3466 47.347 25.9485 12.5239 -25.9929 5.35518 -29.6276 GPRESSAVG: 2680 -15.0438 -17.8603 -81.975 42.58 26.0234 12.1684 -32.4832 6.31605 -29.7604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2680 CPU: 7.45563, 0.0025377/step Wall: 7.45563, 0.00253769/step, 0.000225573 hours remaining, 206.941406 MB of memory in use. ENERGY: 2680 223.0723 741.9867 1642.6134 30.1430 -268164.9343 32735.6703 66.9922 0.0000 5965.9163 -226758.5401 51.7395 -232724.4565 -226741.8383 51.5569 -10.8023 27.6496 535962.6416 -5.9786 -6.2603 PRESSURE: 2720 75.937 16.1593 -186.168 74.0624 -16.4547 -27.1332 -74.0834 -41.8293 41.6616 GPRESSURE: 2720 102.81 25.3243 -185.416 78.8927 34.7695 -22.764 -69.5908 -73.9798 85.9346 PRESSAVG: 2720 45.2495 -5.27358 -121.408 65.1976 -17.6283 2.84966 -12.5735 -2.56471 -6.26612 GPRESSAVG: 2720 46.5027 -3.13969 -123.547 68.9122 -16.4516 0.871485 -9.80141 -3.43444 -9.03102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2720 CPU: 7.55714, 0.00253781/step Wall: 7.55714, 0.00253781/step, 0.000197385 hours remaining, 206.941406 MB of memory in use. ENERGY: 2720 228.5110 733.1590 1629.4963 35.4848 -268190.7024 32805.1187 67.6199 0.0000 5960.0374 -226731.2752 51.6885 -232691.3127 -226715.2722 51.6907 33.7147 74.5046 535734.1661 7.1184 7.0067 PRESSURE: 2760 -8.04161 24.0688 -98.6376 1.01124 -174.711 -31.7864 -35.9568 -26.3234 -154.184 GPRESSURE: 2760 32.7567 18.431 -105.643 5.3048 -126.041 -30.5572 -51.8178 -9.44993 -124.697 PRESSAVG: 2760 46.1878 2.16559 -92.0495 21.8793 -22.0045 -25.7438 -2.26586 -38.934 -17.7813 GPRESSAVG: 2760 46.9853 1.10903 -90.752 21.3527 -25.6377 -25.5013 -2.90892 -35.2331 -14.5642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2760 CPU: 7.65848, 0.00253353/step Wall: 7.65848, 0.00253352/step, 0.000168902 hours remaining, 206.941406 MB of memory in use. ENERGY: 2760 230.3752 721.0766 1642.7525 33.0562 -267815.3516 32449.3667 67.9565 0.0000 5971.9091 -226698.8588 51.7915 -232670.7679 -226682.3548 51.8358 -112.3122 -72.6607 535907.6109 2.1340 2.2611 PRESSURE: 2800 67.7725 -13.056 -119.764 -84.5495 -16.2279 7.13842 -130.301 40.3255 29.8431 GPRESSURE: 2800 106.763 -7.94443 -133.169 -98.9789 30.6039 19.5094 -110.832 32.4617 66.1353 PRESSAVG: 2800 -17.9856 48.1625 -75.3557 -5.63753 -24.463 -8.6873 -47.124 15.9116 17.4551 GPRESSAVG: 2800 -18.0464 43.5973 -74.9596 -2.4517 -23.8953 -6.11439 -44.4553 13.9323 16.4553 TIMING: 2800 CPU: 7.76017, 0.00254231/step Wall: 7.76017, 0.00254232/step, 0.00014124 hours remaining, 206.941406 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: 2800 233.0590 736.1835 1638.7708 31.9568 -268116.9275 32731.8004 67.2574 0.0000 6007.0151 -226670.8844 52.0959 -232677.8995 -226652.6285 51.9393 27.1292 67.8341 535610.4362 -8.3312 -8.4955 PRESSURE: 2840 -52.1207 10.0948 -31.6273 -18.957 -48.5762 42.8378 -102.654 64.6995 11.6363 GPRESSURE: 2840 -12.2171 27.8421 -61.7385 -30.9366 -19.5165 54.0633 -68.6419 54.8066 69.3859 PRESSAVG: 2840 -17.9738 42.8221 -71.8747 -9.97847 6.67688 20.8623 -111.798 47.5414 36.2097 GPRESSAVG: 2840 -17.4278 47.5055 -75.8966 -10.9153 6.14166 21.489 -111.833 45.765 36.4582 TIMING: 2840 CPU: 7.86151, 0.00253351/step Wall: 7.86151, 0.00253351/step, 0.0001126 hours remaining, 206.941406 MB of memory in use. ENERGY: 2840 232.4737 738.2703 1636.6173 32.6424 -268007.8533 32622.4929 68.4030 0.0000 6027.7955 -226649.1582 52.2762 -232676.9537 -226631.1783 52.2073 -29.6869 12.5508 535982.6249 8.3043 8.3907 PRESSURE: 2880 -152.223 12.0027 -33.908 -1.29117 -67.5588 -23.5456 -148.4 0.906147 -64.8324 GPRESSURE: 2880 -102.4 12.7905 -16.4201 5.09591 -34.2383 -19.3266 -177.067 3.69788 -30.6429 PRESSAVG: 2880 -62.6397 -32.4372 -41.0933 -51.6078 72.1035 4.69678 -141.3 29.0027 -9.01234 GPRESSAVG: 2880 -63.5573 -32.6939 -39.59 -55.9694 71.9418 1.31944 -142.044 29.4332 -8.17077 TIMING: 2880 CPU: 7.96331, 0.00254486/step Wall: 7.96331, 0.00254486/step, 8.48287e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 2880 233.1762 739.9125 1642.5813 29.6742 -268022.9596 32590.1752 67.9552 0.0000 6090.1788 -226629.3062 52.8172 -232719.4850 -226612.2478 52.4440 -94.8713 -55.7604 535984.9569 0.1505 0.0713 PRESSURE: 2920 -189.018 47.0561 -128.3 37.6567 -57.9994 92.1049 -216.34 99.6197 7.67167 GPRESSURE: 2920 -116.385 27.5477 -127.634 58.6122 -40.0045 87.0013 -190.695 105.56 45.3067 PRESSAVG: 2920 -13.2713 25.5556 -53.193 17.842 -27.3948 51.2475 -155.999 68.7395 30.1401 GPRESSAVG: 2920 -12.441 22.8999 -51.8191 23.4801 -27.3629 53.9147 -154.005 67.3569 29.5179 TIMING: 2920 CPU: 8.06495, 0.00254106/step Wall: 8.06495, 0.00254106/step, 5.64681e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 2920 233.9535 728.8855 1633.1192 36.2915 -267959.5551 32563.0228 65.7689 0.0000 6078.4116 -226620.1021 52.7151 -232698.5137 -226601.6886 52.5855 -79.7820 -37.0275 535753.0628 -3.5086 -3.4287 PRESSURE: 2960 -26.9753 -61.1373 -142.711 -109.486 -72.4814 5.14728 -208.294 -23.0748 38.2074 GPRESSURE: 2960 26.8287 -49.8837 -138.924 -114.077 -25.9759 33.5718 -184.023 -44.1888 59.3523 PRESSAVG: 2960 -54.9487 3.74795 -128.906 -26.2133 -6.43655 12.5923 -200.78 0.196382 54.9204 GPRESSAVG: 2960 -56.6489 3.11171 -122.957 -24.2764 -5.85354 12.3383 -204.285 -3.21461 56.2658 TIMING: 2960 CPU: 8.16661, 0.00254164/step Wall: 8.16661, 0.00254164/step, 2.82404e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 2960 232.0210 742.2344 1640.6686 30.1857 -268054.5246 32648.2498 66.5902 0.0000 6099.5350 -226595.0399 52.8983 -232694.5749 -226577.0232 52.6960 -20.4164 20.0684 535662.4928 -2.1550 -2.0789 PRESSURE: 3000 -207.244 47.7321 -101.844 -14.3982 51.2859 79.5748 -162.464 43.0993 8.92259 GPRESSURE: 3000 -143.749 27.6684 -90.8718 20.4527 83.6905 88.6847 -146.958 25.0622 45.6379 PRESSAVG: 3000 -52.0963 15.7654 -63.8736 -35.4121 3.1371 85.3248 -121.354 46.4543 36.9753 GPRESSAVG: 3000 -50.6606 17.6644 -70.6897 -37.4967 1.87111 84.1156 -117.292 51.1453 37.2903 TIMING: 3000 CPU: 8.26974, 0.0025781/step Wall: 8.26974, 0.0025781/step, 0 hours remaining, 206.941406 MB of memory in use. ENERGY: 3000 243.7824 751.2283 1632.3248 32.9649 -268074.6172 32639.4385 65.8476 0.0000 6131.3086 -226577.7222 53.1739 -232709.0308 -226560.4557 52.8784 -49.0117 -4.8068 535790.1831 -3.9946 -3.8331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.009 seconds, 206.941 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.004 seconds, 206.941 MB of memory in use TCL: Setting parameter langevintemp to 64 TCL: Setting parameter langevinpistontemp to 64 TCL: Running for 600 steps PRESSURE: 3000 -206.51 47.9969 -102.958 -14.1334 52.1523 78.3196 -163.579 41.8442 9.7942 GPRESSURE: 3000 -143.828 27.7356 -90.9244 20.5198 83.7111 88.6866 -147.011 25.0641 45.5703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 3000 243.7824 751.2283 1632.3248 32.9649 -268074.6173 32639.4385 65.8476 0.0000 6131.0904 -226577.9406 53.1720 -232709.0310 -226560.6372 53.1720 -48.1877 -4.8489 535790.1831 -48.1877 -4.8489 PRESSURE: 3040 -107.073 31.2875 -32.1743 43.0501 16.0723 -29.8756 -82.7265 -60.4983 -155.73 GPRESSURE: 3040 -80.1549 17.6326 -46.1034 54.7127 56.6621 -51.0412 -97.245 -6.15351 -99.7388 PRESSAVG: 3040 -12.4022 48.6786 -90.9232 11.0491 41.5119 1.34167 -151.026 -30.8707 -6.40668 GPRESSAVG: 3040 -14.9585 50.2551 -92.2509 7.50728 45.454 1.04391 -151.941 -29.3906 -7.72416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3040 CPU: 8.3917, 0.00252972/step Wall: 8.3917, 0.00252973/step, 0.000393513 hours remaining, 206.941406 MB of memory in use. ENERGY: 3040 234.9208 733.6699 1635.2180 29.3650 -267906.7574 32506.4476 67.6989 0.0000 6152.7204 -226546.7169 53.3596 -232699.4373 -226529.3799 53.0927 -82.2435 -41.0772 535973.6172 7.5677 7.5905 PRESSURE: 3080 94.792 79.279 -94.7739 178.055 -87.6227 3.38568 -119.685 -10.7029 67.1721 GPRESSURE: 3080 137.762 42.062 -49.7513 183.177 -47.1098 -17.1586 -141.624 8.89078 116.094 PRESSAVG: 3080 2.00998 -6.48214 -100.442 57.801 1.04146 18.3649 -140.363 -6.32921 -4.58273 GPRESSAVG: 3080 4.7106 -12.3776 -93.5095 64.9073 -0.995869 19.12 -144.996 -9.18457 -5.60043 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3080 CPU: 8.49349, 0.00254481/step Wall: 8.49349, 0.00254481/step, 0.000367584 hours remaining, 206.941406 MB of memory in use. ENERGY: 3080 234.0491 739.3996 1640.1459 32.3112 -268030.3999 32642.5801 71.3140 0.0000 6134.7282 -226535.8718 53.2035 -232670.6000 -226518.2805 53.2389 24.7805 68.9154 535366.0866 -0.5104 -0.6286 PRESSURE: 3120 -112.346 2.8136 -25.877 117.484 54.799 -7.77331 8.02952 13.7401 -124.294 GPRESSURE: 3120 -68.0904 3.74585 -18.1431 110.859 79.4307 -62.8493 -9.80476 15.8234 -64.1092 PRESSAVG: 3120 -18.4389 12.3724 -75.4164 122.693 31.4682 6.466 -69.9324 11.3606 5.41918 GPRESSAVG: 3120 -19.2185 16.7513 -74.7913 117.445 31.0573 0.878581 -72.1633 15.6621 6.6146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3120 CPU: 8.59476, 0.00253168/step Wall: 8.59476, 0.00253168/step, 0.000337557 hours remaining, 206.941406 MB of memory in use. ENERGY: 3120 230.3726 734.9403 1642.3202 31.7403 -267856.5965 32484.3207 71.6466 0.0000 6151.9892 -226509.2666 53.3532 -232661.2558 -226491.2130 53.3428 -60.6137 -17.5896 535639.9151 6.1495 6.1511 PRESSURE: 3160 -110.37 -36.5843 -69.3484 -1.24508 33.5086 14.056 -24.055 61.5126 -113.621 GPRESSURE: 3160 -70.9223 -34.2886 -82.0692 -0.345342 36.3601 63.4455 -15.054 9.20218 -28.8966 PRESSAVG: 3160 -5.82142 1.55127 -81.0411 78.3717 30.4912 -28.0154 -31.9788 7.80385 -35.7202 GPRESSAVG: 3160 -7.32702 2.07431 -82.1716 78.0073 28.7266 -23.4962 -28.7574 3.13438 -32.5756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3160 CPU: 8.69607, 0.00253289/step Wall: 8.69607, 0.00253289/step, 0.000309576 hours remaining, 206.941406 MB of memory in use. ENERGY: 3160 239.6942 756.0752 1633.3240 31.4962 -268020.2234 32615.4371 63.5975 0.0000 6193.9723 -226486.6269 53.7173 -232680.5992 -226468.4220 53.4718 -63.4943 -21.1530 535537.4535 -3.6835 -3.7253 PRESSURE: 3200 -52.5232 79.4223 -63.5963 54.6962 72.4421 56.4156 -43.8356 105.604 45.0926 GPRESSURE: 3200 -0.419404 99.5517 -49.8224 39.8811 125.651 56.4148 -42.3289 102.491 68.9502 PRESSAVG: 3200 -37.0738 21.5043 -38.4892 22.4652 45.2829 17.5861 -8.11361 66.2152 6.12282 GPRESSAVG: 3200 -37.1266 21.7354 -39.9913 20.2239 46.3153 21.6335 -8.74184 70.4165 5.44806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3200 CPU: 8.79746, 0.00253476/step Wall: 8.79746, 0.00253476/step, 0.00028164 hours remaining, 206.941406 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: 3200 225.9539 745.1216 1640.9166 32.9198 -268082.8875 32660.0938 64.4710 0.0000 6236.9857 -226476.4251 54.0904 -232713.4108 -226459.0933 53.8862 21.6705 64.7274 535466.0065 4.7773 4.8789 PRESSURE: 3240 -94.2555 32.8886 -42.2549 -11.3202 -144.659 109.584 -41.6246 158.475 -48.3021 GPRESSURE: 3240 -51.911 38.5423 -15.9101 -11.6962 -93.3673 73.8462 -57.8709 185.274 -11.0229 PRESSAVG: 3240 -27.8557 55.6129 -60.0695 19.5542 53.9451 50.351 -51.7034 98.519 -38.158 GPRESSAVG: 3240 -28.0238 53.8381 -61.8077 22.9657 55.4311 47.0605 -53.9269 96.4879 -39.0282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3240 CPU: 8.89877, 0.00253279/step Wall: 8.89877, 0.00253279/step, 0.000253279 hours remaining, 206.941406 MB of memory in use. ENERGY: 3240 238.1122 741.3531 1629.5402 32.2918 -267909.5044 32478.4078 68.8770 0.0000 6239.7432 -226481.1791 54.1143 -232720.9223 -226464.4511 53.8654 -95.7389 -52.1004 535799.7412 -4.0229 -3.8737 PRESSURE: 3280 119.864 72.5668 -105.447 22.0442 47.3745 33.8097 -115.329 70.3788 -25.2264 GPRESSURE: 3280 153.069 100.398 -162.804 39.3604 108.874 -6.05145 -80.1985 70.8596 1.61735 PRESSAVG: 3280 -37.3527 -21.6751 -77.8379 -67.5346 43.7916 40.1073 -79.8574 84.1689 -18.6322 GPRESSAVG: 3280 -35.7598 -20.0191 -78.4611 -65.9131 44.2509 35.9634 -75.107 86.0363 -20.0871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3280 CPU: 9.0009, 0.00255325/step Wall: 9.0009, 0.00255325/step, 0.000226955 hours remaining, 206.941406 MB of memory in use. ENERGY: 3280 240.7052 743.1870 1639.3584 30.8923 -268127.4111 32712.3922 69.0045 0.0000 6243.1125 -226448.7591 54.1435 -232691.8717 -226430.8058 54.0564 47.3373 87.8533 535451.5021 -4.0645 -3.8654 PRESSURE: 3320 -98.0065 -26.074 -63.5515 -42.3013 -70.4137 55.7962 -95.2698 67.8019 -120.263 GPRESSURE: 3320 -58.7216 -22.707 -60.1662 -55.059 -28.7497 82.3756 -103.354 57.9095 -78.3021 PRESSAVG: 3320 10.9178 27.1898 -73.5449 -8.75569 -62.8316 68.6275 -98.5668 91.8356 26.4775 GPRESSAVG: 3320 9.44333 27.0453 -74.8308 -14.2294 -61.5828 74.5609 -101.585 87.2264 26.8866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3320 CPU: 9.10276, 0.00254634/step Wall: 9.10276, 0.00254634/step, 0.000198048 hours remaining, 206.941406 MB of memory in use. ENERGY: 3320 244.1255 732.3078 1639.9418 30.6584 -267849.9168 32472.6904 66.5254 0.0000 6262.1259 -226401.5417 54.3084 -232663.6676 -226383.6858 54.1721 -96.2277 -55.2578 535790.8336 -8.4788 -8.4176 PRESSURE: 3360 -37.8289 43.3535 -16.7102 63.3771 6.13655 23.1074 -40.4493 9.65426 -145.651 GPRESSURE: 3360 16.7923 65.4766 -38.45 33.1483 35.2896 37.0597 -26.7922 -3.31575 -107.164 PRESSAVG: 3360 7.80889 8.88794 -52.8748 11.9366 28.6218 57.7112 -80.19 52.6611 -70.5052 GPRESSAVG: 3360 9.29105 8.02486 -47.5969 12.1637 27.351 55.8511 -82.9541 56.4446 -70.6732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3360 CPU: 9.20465, 0.00254737/step Wall: 9.20465, 0.00254737/step, 0.000169824 hours remaining, 206.941406 MB of memory in use. ENERGY: 3360 237.7238 743.0653 1632.6650 32.6121 -267919.8756 32553.6758 61.0312 0.0000 6254.9111 -226404.1914 54.2458 -232659.1025 -226386.2538 54.3397 -59.1145 -18.3607 535646.4888 -11.3582 -11.3437 PRESSURE: 3400 8.95029 -78.787 -52.1218 -41.715 61.4503 39.2581 -73.192 9.46901 12.8033 GPRESSURE: 3400 55.8287 -76.3586 -84.6398 -0.342587 68.8762 -9.10701 -83.8804 34.9725 84.6237 PRESSAVG: 3400 6.31982 17.583 -54.6455 45.5714 21.5577 43.0526 -75.2252 22.877 -0.971706 GPRESSAVG: 3400 8.13847 20.4264 -58.0732 47.366 19.2356 44.1114 -76.4937 17.4989 -0.563324 TIMING: 3400 CPU: 9.30627, 0.00254054/step Wall: 9.30627, 0.00254054/step, 0.000141141 hours remaining, 206.941406 MB of memory in use. ENERGY: 3400 237.5806 755.0788 1637.2426 31.0520 -268071.6842 32708.2172 63.0781 0.0000 6264.8843 -226374.5506 54.3323 -232639.4349 -226356.9295 54.4682 27.7346 69.7762 535193.1716 8.9686 8.9369 PRESSURE: 3440 -23.7626 -12.282 -41.3817 19.825 1.58614 -19.3156 -58.6033 -40.9431 -91.0453 GPRESSURE: 3440 28.7078 5.24569 -50.1606 14.6257 63.4446 -73.1041 -27.402 -34.3406 -71.7695 PRESSAVG: 3440 43.8285 -49.8058 -54.518 -6.20152 -13.2619 54.3927 -78.4614 28.8336 -23.1085 GPRESSAVG: 3440 42.42 -49.1316 -54.648 -2.38789 -10.8253 52.7391 -75.4136 32.1503 -23.5883 TIMING: 3440 CPU: 9.4077, 0.00253561/step Wall: 9.4077, 0.00253561/step, 0.000112694 hours remaining, 206.941406 MB of memory in use. ENERGY: 3440 230.8533 732.5155 1651.9058 31.7705 -267949.2367 32562.8683 66.8579 0.0000 6316.6953 -226355.7700 54.7817 -232672.4653 -226336.6587 54.4177 -37.7406 6.7943 535256.6221 2.4860 2.6688 PRESSURE: 3480 -189.294 -8.12232 -79.7242 -10.4608 -194.583 52.5945 -94.0521 34.4635 -132.605 GPRESSURE: 3480 -122.157 5.25713 -52.8978 -1.67115 -160.966 37.9982 -111.935 24.9255 -109.377 PRESSAVG: 3480 -12.2012 0.524422 -66.9373 17.4301 -1.28857 44.1569 -78.3892 21.4168 18.7626 GPRESSAVG: 3480 -12.4535 1.02166 -64.9568 16.3943 -0.40308 43.131 -76.5953 22.3348 18.6051 TIMING: 3480 CPU: 9.50901, 0.00253283/step Wall: 9.50901, 0.00253283/step, 8.44276e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 3480 256.0530 744.7557 1625.5005 32.5087 -267763.4118 32364.7638 66.7405 0.0000 6328.9813 -226344.1083 54.8882 -232673.0896 -226326.4629 54.7620 -172.1607 -130.8333 535338.3387 1.7576 1.9162 PRESSURE: 3520 -192.376 -4.31242 27.0286 -43.5261 -270.798 26.9263 26.2897 10.8571 -264.555 GPRESSURE: 3520 -165.529 19.5652 31.2101 -49.605 -200.094 39.8876 2.26023 -5.52697 -240.278 PRESSAVG: 3520 34.0349 2.47895 -47.3822 -19.7919 -41.7385 41.9033 -52.885 28.703 0.169862 GPRESSAVG: 3520 33.9261 0.306747 -48.1562 -19.7793 -41.2649 40.7434 -54.4161 29.1404 -0.0914169 TIMING: 3520 CPU: 9.61023, 0.0025305/step Wall: 9.61023, 0.0025305/step, 5.62334e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 3520 244.4539 745.1922 1635.1740 36.2718 -267632.4298 32261.8958 66.1621 0.0000 6320.8423 -226322.4377 54.8176 -232643.2801 -226304.3839 54.8460 -242.5767 -201.9668 535524.1032 -2.5112 -2.4768 PRESSURE: 3560 -195.809 122.211 13.1165 55.3774 -213.391 -30.823 -57.7427 -45.0538 -89.2 GPRESSURE: 3560 -122.891 168.216 8.68849 42.7351 -157.006 -47.0189 -55.3846 -51.9853 -92.5218 PRESSAVG: 3560 -7.63914 27.2381 1.3427 -31.9523 -1.34286 28.456 -29.242 10.8759 -16.1382 GPRESSAVG: 3560 -8.6513 27.3408 0.65653 -31.5302 -1.8768 28.9688 -29.2183 12.2972 -14.5783 TIMING: 3560 CPU: 9.71184, 0.0025403/step Wall: 9.71184, 0.0025403/step, 2.82256e-05 hours remaining, 206.941406 MB of memory in use. ENERGY: 3560 235.8194 754.0854 1638.9535 33.5891 -267772.1765 32382.4378 69.7441 0.0000 6365.3767 -226292.1705 55.2038 -232657.5472 -226274.1287 54.9932 -166.1333 -124.1397 535425.1432 -8.3734 -8.3688 PRESSURE: 3600 30.2678 54.9865 -55.0894 30.104 -64.4914 178.248 -151.109 165.464 -37.9858 GPRESSURE: 3600 61.0837 72.148 -32.0759 45.0604 -31.3771 152.678 -121.587 160.33 18.7098 PRESSAVG: 3600 12.2728 74.5568 -50.3975 27.5925 2.1824 92.0521 -139.487 79.4707 -32.4782 GPRESSAVG: 3600 13.516 78.2516 -51.5837 25.7561 4.03672 90.7853 -137.205 79.3135 -35.9846 TIMING: 3600 CPU: 9.81301, 0.00252913/step Wall: 9.81301, 0.00252913/step, 0 hours remaining, 206.941406 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: 3600 239.0879 745.2898 1635.8599 30.2611 -267840.6854 32493.8673 68.8477 0.0000 6352.7385 -226274.7332 55.0942 -232627.4717 -226257.3556 55.2444 -24.0698 16.1388 535112.7026 -6.0077 -6.1440 TCL: Setting parameter langevintemp to 65 TCL: Setting parameter langevinpistontemp to 65 TCL: Running for 600 steps PRESSURE: 3600 30.2626 54.5989 -57.6833 29.7166 -65.4622 179.429 -153.703 166.645 -37.3534 GPRESSURE: 3600 60.6414 72.1193 -31.8943 45.0317 -31.421 152.786 -121.406 160.437 18.9535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 239.0879 745.2898 1635.8599 30.2611 -267840.6856 32493.8673 68.8477 0.0000 6352.5197 -226274.9522 55.0923 -232627.4720 -226256.7024 55.0923 -24.1843 16.0580 535112.7026 -24.1843 16.0580 PRESSURE: 3640 -55.7101 -61.7005 -88.1957 -78.6796 -47.7331 21.515 -122.547 -1.79356 -61.9398 GPRESSURE: 3640 -10.7885 -88.8861 -142.17 -35.7051 -3.15554 -6.85469 -121.787 14.0491 -27.9503 PRESSAVG: 3640 14.008 48.2781 -25.3843 32.6016 -6.36055 105.827 -94.3041 88.3027 25.243 GPRESSAVG: 3640 16.1466 40.1687 -28.0703 33.1433 -10.4764 106.641 -92.1135 88.6629 27.0874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3640 CPU: 9.92043, 0.00254181/step Wall: 9.92043, 0.00254181/step, 0.000395392 hours remaining, 206.941406 MB of memory in use. ENERGY: 3640 241.4457 746.7013 1649.9435 29.6640 -267764.7072 32373.0871 68.0864 0.0000 6390.3416 -226265.4378 55.4204 -232655.7793 -226247.6860 55.2648 -55.1276 -13.9648 535331.6008 10.9635 10.9192 PRESSURE: 3680 53.9731 22.8913 -92.0541 29.3397 37.1745 76.3803 -59.3777 57.7279 4.49492 GPRESSURE: 3680 95.4275 44.061 -105.855 31.3641 78.0952 91.609 -21.1759 41.5827 41.7821 PRESSAVG: 3680 23.2992 -34.4567 -74.0002 -40.8481 16.934 66.408 -72.0264 43.2029 -2.71142 GPRESSAVG: 3680 24.0441 -26.5973 -71.023 -42.945 17.3723 70.332 -75.6099 39.7283 -4.15947 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3680 CPU: 10.0218, 0.00253395/step Wall: 10.0218, 0.00253395/step, 0.000366015 hours remaining, 206.941406 MB of memory in use. ENERGY: 3680 235.9334 741.4558 1633.9636 29.3012 -267897.3595 32536.1180 68.2442 0.0000 6437.4467 -226214.8966 55.8289 -232652.3432 -226196.1386 55.6138 31.8808 71.7683 535002.9042 12.5073 12.4190 PRESSURE: 3720 -3.2515 -21.7636 -49.2704 -3.8354 -6.95749 61.8682 2.29443 79.8348 -3.90277 GPRESSURE: 3720 30.6156 -21.8059 -57.2909 -13.4202 34.3584 69.7921 -15.6699 81.9238 46.5123 PRESSAVG: 3720 40.0749 -48.7948 -76.4242 -33.9343 35.5498 73.4708 -31.3831 71.0347 -60.3148 GPRESSAVG: 3720 37.6434 -51.7424 -77.6675 -34.5873 36.5568 70.8274 -28.7775 74.2126 -58.6592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3720 CPU: 10.1228, 0.00252462/step Wall: 10.1228, 0.00252462/step, 0.000336616 hours remaining, 206.941406 MB of memory in use. ENERGY: 3720 234.3970 742.1947 1625.5975 29.4176 -267776.6131 32471.6378 64.4608 0.0000 6436.0304 -226172.8773 55.8166 -232608.9077 -226153.6486 55.7571 -4.7039 37.1621 535290.1079 5.1033 5.1803 PRESSURE: 3760 66.8651 -51.3768 -166.516 -57.5816 -79.6855 -29.9611 -144.135 9.76549 -30.0943 GPRESSURE: 3760 90.1434 -53.4408 -144.823 -56.1493 -34.4725 -46.4866 -144.508 42.3396 26.371 PRESSAVG: 3760 70.3694 -46.0247 -135.919 -33.0762 6.14283 32.7763 -96.208 63.1599 -65.2701 GPRESSAVG: 3760 69.7435 -51.4994 -131.776 -29.5488 5.18549 39.7656 -100.391 61.8027 -63.4869 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3760 CPU: 10.2246, 0.00254539/step Wall: 10.2246, 0.00254539/step, 0.000311103 hours remaining, 206.941406 MB of memory in use. ENERGY: 3760 234.9648 765.4088 1637.4909 33.0585 -267843.7605 32522.0467 63.4343 0.0000 6426.7910 -226160.5655 55.7365 -232587.3565 -226142.4323 55.8873 -14.3049 27.3473 535103.8838 3.7474 3.8140 PRESSURE: 3800 134.835 8.72631 -52.1464 -40.2851 -29.6396 90.5653 -90.8181 134.188 -25.7967 GPRESSURE: 3800 160.746 37.2573 -23.9216 -73.5672 26.7135 79.7718 -137.953 147.804 12.9583 PRESSAVG: 3800 93.5784 -8.37376 -71.2684 -35.6387 -67.2079 37.9703 -85.4541 84.7767 -28.3309 GPRESSAVG: 3800 93.188 -7.59853 -72.9783 -35.3177 -65.0993 31.5487 -83.7172 87.6228 -30.0734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3800 CPU: 10.3268, 0.00255479/step Wall: 10.3268, 0.00255479/step, 0.000283865 hours remaining, 206.941406 MB of memory in use. ENERGY: 3800 232.8009 739.4686 1631.2512 35.5404 -267934.9819 32612.2310 67.6555 0.0000 6471.6650 -226144.3693 56.1256 -232616.0344 -226125.5298 56.0026 26.4664 66.8059 534900.9543 -0.6535 -0.6616 PRESSURE: 3840 -77.4381 46.1454 -44.1443 -26.0186 19.6167 5.14765 -93.0896 7.23701 -45.6281 GPRESSURE: 3840 -36.1904 77.5973 10.6292 -81.9634 70.3107 24.1211 -106.574 21.8732 -13.9873 PRESSAVG: 3840 23.2059 11.5984 -19.5546 -59.2155 6.15111 21.4648 -72.8383 46.0581 -32.5101 GPRESSAVG: 3840 23.6313 14.8536 -20.6727 -61.4459 5.52257 22.9785 -75.9654 42.0034 -32.6831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3840 CPU: 10.4284, 0.00254095/step Wall: 10.4284, 0.00254095/step, 0.000254095 hours remaining, 206.941406 MB of memory in use. ENERGY: 3840 238.3588 746.9374 1626.3365 31.3029 -267892.8885 32566.0202 65.5150 0.0000 6498.8412 -226119.5765 56.3613 -232618.4178 -226100.9829 56.1349 -34.4832 6.7110 535134.2611 -1.0510 -1.1764 PRESSURE: 3880 -98.147 -11.7509 -155.031 -44.6482 0.650727 111.894 -173.073 84.7773 -34.8467 GPRESSURE: 3880 -38.0797 -36.9049 -189.766 -47.2023 19.1532 94.5532 -173.804 85.9733 5.96077 PRESSAVG: 3880 -14.0933 49.6037 -40.8398 -0.74656 54.9785 86.2208 -72.528 69.351 -21.572 GPRESSAVG: 3880 -12.7213 48.3666 -40.5358 0.507415 53.7903 84.6128 -73.7409 70.2837 -20.9924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3880 CPU: 10.5299, 0.0025364/step Wall: 10.5299, 0.0025364/step, 0.000225458 hours remaining, 207.046875 MB of memory in use. ENERGY: 3880 248.9262 750.9006 1634.5894 32.1024 -267802.4634 32506.9719 68.1909 0.0000 6464.8896 -226095.8924 56.0669 -232560.7820 -226077.1123 56.3479 -44.1143 -4.3219 535429.1944 6.4377 6.6922 PRESSURE: 3920 12.4667 -13.5618 -2.517 12.1512 21.5689 -9.65948 -17.4792 -55.5538 -49.7202 GPRESSURE: 3920 34.4194 -32.9562 29.6942 35.0263 72.8606 -0.656854 -16.9274 -63.3006 -6.49887 PRESSAVG: 3920 -3.92144 -4.5941 -51.3203 -10.1523 49.0202 96.4232 -70.0879 60.3163 -36.2968 GPRESSAVG: 3920 -4.74736 -3.95704 -52.7409 -8.15957 49.5138 92.5578 -66.4892 65.9624 -36.1631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3920 CPU: 10.6316, 0.0025434/step Wall: 10.6316, 0.00254341/step, 0.00019782 hours remaining, 207.046875 MB of memory in use. ENERGY: 3920 241.9802 746.6710 1634.0571 29.1164 -267895.3636 32565.2412 67.2790 0.0000 6536.8689 -226074.1499 56.6911 -232611.0188 -226054.6630 56.4187 -5.2282 33.5937 535462.4553 2.9340 2.8678 PRESSURE: 3960 -43.1557 43.9658 -41.4282 60.9538 -92.1231 177.104 -67.5537 135.784 62.139 GPRESSURE: 3960 3.61385 36.5207 -15.9876 92.4126 -51.4229 189.343 -77.9313 133.608 98.7564 PRESSAVG: 3960 15.8995 -12.4748 -51.4818 12.3926 -16.9145 74.8949 -70.1507 30.0838 -17.0631 GPRESSAVG: 3960 15.472 -12.245 -48.5741 11.2918 -17.7628 77.8529 -72.9085 24.0285 -16.288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3960 CPU: 10.7334, 0.00254547/step Wall: 10.7334, 0.00254547/step, 0.000169698 hours remaining, 207.046875 MB of memory in use. ENERGY: 3960 238.5153 744.2440 1626.8041 31.3870 -267835.6134 32508.3733 69.6462 0.0000 6556.6825 -226059.9609 56.8630 -232616.6434 -226042.6591 56.7254 -24.3799 16.9824 535290.0689 -6.0260 -6.1929 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.138 seconds, 207.047 MB of memory in use PRESSURE: 4000 127.05 -71.3542 -54.9339 -77.9296 135.168 28.2087 -78.0801 3.2031 113.428 GPRESSURE: 4000 152.509 -69.5711 -53.181 -78.1638 188.59 4.12114 -79.5785 55.6 157.784 PRESSAVG: 4000 26.6267 2.94838 -73.6507 6.69625 5.29028 90.3765 -99.5998 57.7924 4.96753 GPRESSAVG: 4000 28.0499 4.38579 -68.3721 7.80663 5.81127 93.1959 -100.627 57.0031 2.75637 TIMING: 4000 CPU: 10.9754, 0.00604901/step Wall: 10.9754, 0.00604901/step, 0.000336056 hours remaining, 207.046875 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: 4000 241.8518 759.3590 1638.9157 37.4120 -268035.2002 32718.3916 67.1843 0.0000 6536.9013 -226035.1846 56.6914 -232572.0858 -226017.4793 56.8699 125.2156 166.2940 534711.3500 12.2948 12.2059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.004 seconds, 207.047 MB of memory in use PRESSURE: 4040 92.8234 -26.0236 -90.0439 -11.1174 30.2851 143.079 -147.988 112.677 47.2492 GPRESSURE: 4040 164.582 -0.952441 -81.0993 8.30872 82.7517 122.065 -212.832 133.682 53.6736 PRESSAVG: 4040 64.5249 24.0776 -109.394 23.1471 -83.555 125.767 -149.177 100.221 19.8645 GPRESSAVG: 4040 64.4257 25.5173 -114.712 20.6 -84.191 121.03 -148.349 103.181 20.9781 TIMING: 4040 CPU: 11.083, 0.00269052/step Wall: 11.083, 0.00269052/step, 0.000119579 hours remaining, 207.046875 MB of memory in use. ENERGY: 4040 228.1886 746.9227 1634.0841 27.2862 -267839.1165 32579.6677 63.7704 0.0000 6525.2913 -226033.9054 56.5907 -232559.1967 -226015.0616 56.8977 56.7859 100.3357 534674.9809 0.2781 0.4043 PRESSURE: 4080 10.1685 32.751 -109.768 87.3668 72.7874 84.7039 -148.334 44.5356 45.3351 GPRESSURE: 4080 56.7759 25.5969 -57.0562 115.473 107.581 70.247 -193.995 75.7126 87.2112 PRESSAVG: 4080 23.6032 -15.8656 -83.2393 26.4887 -56.0602 124.677 -133.611 86.276 34.0815 GPRESSAVG: 4080 21.5694 -16.9127 -81.3192 27.8949 -55.2021 130.14 -134.016 86.643 34.4634 TIMING: 4080 CPU: 11.185, 0.00254924/step Wall: 11.185, 0.00254924/step, 8.49745e-05 hours remaining, 207.046875 MB of memory in use. ENERGY: 4080 241.0813 747.2394 1632.4055 32.4156 -267917.6219 32635.3737 67.1322 0.0000 6552.5498 -226009.4244 56.8271 -232561.9742 -225991.4348 56.9209 42.7637 83.8561 534613.3310 0.5415 0.2769 PRESSURE: 4120 -162.644 -73.3301 -72.2716 -36.9995 42.2726 -24.0049 -96.4929 -17.5915 -16.717 GPRESSURE: 4120 -93.5587 -52.9912 -95.8519 -48.0219 53.2306 -36.8058 -122.374 -46.9805 33.3264 PRESSAVG: 4120 -47.5953 -22.6927 -109.804 24.9135 28.0289 72.0794 -138.021 58.9088 47.5349 GPRESSAVG: 4120 -47.4106 -24.3219 -113.225 29.0032 29.8311 68.6468 -137.77 56.8941 45.102 TIMING: 4120 CPU: 11.2863, 0.00253414/step Wall: 11.2863, 0.00253414/step, 5.63142e-05 hours remaining, 207.046875 MB of memory in use. ENERGY: 4120 227.7866 741.0352 1629.4268 33.0815 -267891.1582 32594.2643 68.8257 0.0000 6612.6569 -225984.0812 57.3484 -232596.7381 -225963.4206 57.0570 -45.6961 -2.3339 535001.9041 9.3228 9.1741 PRESSURE: 4160 -70.7448 -43.1158 -123.105 -39.4257 -152.27 57.5177 -136.466 72.7959 -79.3603 GPRESSURE: 4160 -46.4271 31.6315 -133.832 -85.6971 -101.765 53.8768 -102.402 107.858 -27.9347 PRESSAVG: 4160 -19.0635 -48.0248 -84.0911 -34.8301 -5.1838 26.4677 -102.022 35.2282 -2.46158 GPRESSAVG: 4160 -19.3816 -48.3356 -87.0137 -38.2839 -7.02816 27.4466 -99.9003 38.585 -0.254614 TIMING: 4160 CPU: 11.3877, 0.00253317/step Wall: 11.3877, 0.00253317/step, 2.81463e-05 hours remaining, 207.046875 MB of memory in use. ENERGY: 4160 240.2956 740.4714 1631.7982 32.8306 -267757.2881 32431.9900 64.8023 0.0000 6645.6091 -225969.4909 57.6342 -232615.1000 -225948.4740 57.3199 -100.7916 -58.7090 535278.2957 -8.9030 -8.8881 PRESSURE: 4200 -58.4548 12.0188 -68.3876 4.94404 -174.029 67.4187 -71.6657 80.9507 -133.318 GPRESSURE: 4200 -13.614 48.5023 -92.2928 -39.2739 -127.366 71.3023 -95.97 92.8011 -105.119 PRESSAVG: 4200 9.05794 45.3948 -46.6072 42.8896 19.7982 61.024 -61.4363 79.9485 -5.23125 GPRESSAVG: 4200 7.08779 52.7834 -40.2591 38.8856 21.0917 65.0615 -63.9766 77.7888 -4.32936 TIMING: 4200 CPU: 11.4895, 0.0025448/step Wall: 11.4895, 0.0025448/step, 0 hours remaining, 207.046875 MB of memory in use. ENERGY: 4200 233.6366 746.8894 1638.5695 33.9549 -267674.9282 32378.7763 62.6185 0.0000 6620.0664 -225960.4165 57.4126 -232580.4829 -225939.5641 57.2834 -121.9341 -82.0332 535396.3622 7.8750 7.9500 TCL: Setting parameter langevintemp to 66 TCL: Setting parameter langevinpistontemp to 66 TCL: Running for 600 steps PRESSURE: 4200 -60.3884 12.9762 -69.6363 5.90103 -173.654 69.1497 -72.9143 82.6816 -133.683 GPRESSURE: 4200 -13.389 48.4783 -92.2668 -39.2983 -127.308 71.4192 -95.944 92.918 -105.127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 4200 233.6366 746.8894 1638.5695 33.9549 -267674.9291 32378.7763 62.6185 0.0000 6619.8448 -225960.6390 57.4107 -232580.4838 -225940.9374 57.4107 -122.5753 -81.9413 535396.3622 -122.5753 -81.9413 PRESSURE: 4240 -7.34367 -52.3962 -138.062 -61.0041 -95.5928 130.057 -109.634 133.844 66.2233 GPRESSURE: 4240 20.5076 -73.7001 -141.689 -31.0339 -45.5989 84.6326 -110.713 140.097 120.846 PRESSAVG: 4240 -3.32228 -19.9591 -78.2905 -28.3855 -52.7315 29.2081 -60.2412 36.9873 22.7718 GPRESSAVG: 4240 -0.521372 -29.0165 -79.4109 -23.9824 -56.0768 24.3773 -62.0389 38.2568 22.9121 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4240 CPU: 11.5969, 0.0025419/step Wall: 11.5969, 0.0025419/step, 0.000395406 hours remaining, 207.046875 MB of memory in use. ENERGY: 4240 232.8536 755.9635 1632.0977 30.8374 -267895.4106 32573.3140 69.0632 0.0000 6676.2339 -225925.0473 57.8998 -232601.2812 -225905.3375 57.5413 -12.2377 31.9182 535080.5806 -11.0940 -11.2287 PRESSURE: 4280 4.23179 68.3429 -141.736 83.2433 16.2409 65.3999 -139.476 36.17 -40.0083 GPRESSURE: 4280 33.0886 97.3998 -178.942 82.0783 30.6744 99.4631 -99.0744 -12.1927 35.2481 PRESSAVG: 4280 12.6787 38.9781 -89.1581 41.9925 -50.3721 90.1492 -72.2556 77.9188 39.1745 GPRESSAVG: 4280 10.9591 42.3318 -91.5256 40.5271 -48.9193 92.1441 -72.5743 74.8912 38.7295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4280 CPU: 11.6986, 0.00254215/step Wall: 11.6986, 0.00254214/step, 0.000367198 hours remaining, 207.046875 MB of memory in use. ENERGY: 4280 234.0898 744.7511 1638.1213 31.0901 -267789.1785 32475.9319 68.8100 0.0000 6699.2530 -225897.1312 58.0994 -232596.3843 -225878.6390 57.8119 -6.5119 33.0037 535055.8737 0.4937 0.2564 LDB: ============= START OF LOAD BALANCING ============== 15.2345 LDB: ============== END OF LOAD BALANCING =============== 15.2347 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.2362 PRESSURE: 4320 -9.09379 -130.119 -116.637 -104.402 62.0537 172.147 -154.844 117.597 39.7408 GPRESSURE: 4320 38.7088 -142.814 -125.209 -86.5461 110.469 192.393 -144.576 115.371 78.2272 PRESSAVG: 4320 -60.2644 -51.4553 -148.038 -28.4009 27.5896 131.172 -166.22 85.1792 31.455 GPRESSAVG: 4320 -58.1288 -54.4071 -144.549 -26.4503 27.4509 131.227 -162.494 88.1477 29.3444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4320 CPU: 11.8027, 0.0026046/step Wall: 11.8027, 0.00260461/step, 0.000347281 hours remaining, 207.742188 MB of memory in use. ENERGY: 4320 239.8608 753.6871 1631.3575 33.8979 -267847.5379 32558.2878 65.1151 0.0000 6695.5704 -225869.7613 58.0675 -232565.3317 -225849.2488 57.8002 30.9003 75.8015 534856.7701 -0.4066 -0.4445 PRESSURE: 4360 -6.38884 -61.594 -24.4629 -34.393 33.264 12.5675 -91.0695 -29.8593 114.34 GPRESSURE: 4360 33.8478 -44.6641 -50.1237 -8.49225 82.4494 4.38381 -122.607 -3.38771 153.286 PRESSAVG: 4360 12.1224 -25.7376 -34.1355 5.56331 12.3813 130.479 -89.9316 79.0411 -26.6438 GPRESSAVG: 4360 10.0776 -19.2369 -41.7697 0.96085 12.8944 133.486 -87.0386 76.3916 -25.0159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4360 CPU: 11.904, 0.0025313/step Wall: 11.904, 0.0025313/step, 0.000309382 hours remaining, 207.984375 MB of memory in use. ENERGY: 4360 234.2514 762.7029 1636.9531 32.9446 -267799.3963 32543.3848 63.7609 0.0000 6696.6816 -225828.7168 58.0771 -232525.3984 -225808.9088 58.0990 47.0718 89.8609 534586.1788 -0.7134 -0.6813 LDB: ============= START OF LOAD BALANCING ============== 15.4905 LDB: Largest compute 5788 load 0.018222 is 15.5% of average load 0.117549 LDB: Average compute 0.001323 is 1.1% of average load 0.117549 LDB: TIME 15.4943 LOAD: AVG 0.117549 MAX 0.162451 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.109 MB LDB: TIME 15.4946 LOAD: AVG 0.117549 MAX 0.162451 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: TIME 15.4948 LOAD: AVG 0.117549 MAX 0.162451 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: ============== END OF LOAD BALANCING =============== 15.4967 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.5012 PRESSURE: 4400 -47.7441 -52.7448 -84.0573 -43.1286 18.3401 72.5185 -137.883 43.0533 59.1399 GPRESSURE: 4400 5.03409 -56.5344 -91.9454 -30.7123 50.862 38.9768 -147.822 65.0426 102.798 PRESSAVG: 4400 -44.1243 -59.7126 -119.003 -39.151 -7.30507 38.2641 -179.113 2.79429 37.3811 GPRESSAVG: 4400 -40.3536 -65.3429 -118.296 -33.9228 -8.82008 34.494 -184.809 9.24476 35.0942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4400 CPU: 12.017, 0.00282576/step Wall: 12.017, 0.00282576/step, 0.000313973 hours remaining, 205.406250 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: 4400 236.4131 766.4633 1629.9524 32.5682 -267810.1757 32544.7154 63.9604 0.0000 6720.4089 -225815.6941 58.2829 -232536.1030 -225795.5698 58.2293 9.9119 52.8981 534608.6621 -4.6828 -4.6932 PRESSURE: 4440 -65.4769 83.4304 -20.993 77.9065 -64.139 -42.3261 -23.9171 -38.3469 -117.034 GPRESSURE: 4440 -12.9535 49.7444 25.1482 79.1387 -31.8948 -26.028 -44.6999 -72.7172 -66.4105 PRESSAVG: 4440 7.61071 -10.576 -44.8183 -10.3374 -38.541 31.8858 -70.1468 16.8365 58.2568 GPRESSAVG: 4440 7.22282 -7.83162 -40.0051 -15.7746 -39.8566 35.9197 -69.8006 10.1271 60.7648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4440 CPU: 12.1184, 0.00253342/step Wall: 12.1184, 0.00253342/step, 0.000253342 hours remaining, 205.406250 MB of memory in use. ENERGY: 4440 235.8713 755.8068 1636.2279 34.6575 -267549.3572 32334.0594 64.5617 0.0000 6698.1342 -225790.0383 58.0897 -232488.1726 -225769.9329 58.3036 -82.2167 -37.0863 534797.5683 9.1088 9.3770 PRESSURE: 4480 -298.512 18.4122 -59.208 9.73013 -118.375 13.7636 -24.7399 35.0186 -172.346 GPRESSURE: 4480 -274.388 -2.36799 -72.2882 38.9702 -51.8614 4.09983 -57.1348 26.4702 -136.794 PRESSAVG: 4480 0.223254 21.5843 -63.878 11.7321 -6.82132 10.7039 -51.0626 29.3609 25.1535 GPRESSAVG: 4480 -2.31483 19.4837 -64.3523 14.5194 -4.98759 4.82806 -46.411 32.3475 25.2862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4480 CPU: 12.2198, 0.00253599/step Wall: 12.2198, 0.00253599/step, 0.000225422 hours remaining, 205.406250 MB of memory in use. ENERGY: 4480 246.7078 760.8962 1637.0790 32.8147 -267431.9358 32227.8907 64.9806 0.0000 6695.3650 -225766.2018 58.0657 -232461.5667 -225746.1069 58.3986 -196.4111 -154.3479 535227.1745 6.1852 5.9946 PRESSURE: 4520 -245.778 37.2465 -118.296 17.2675 -239.2 44.317 -69.1607 54.7051 -170.623 GPRESSURE: 4520 -201.202 27.9742 -143.096 -8.53443 -195.223 40.9208 -76.1723 47.7763 -127.189 PRESSAVG: 4520 -17.6806 0.610306 -155.464 -13.2317 28.3561 49.2462 -106.73 62.5021 -0.568493 GPRESSAVG: 4520 -18.7824 2.82305 -157.676 -14.8346 31.217 51.6888 -111.118 62.2206 -1.18647 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4520 CPU: 12.3212, 0.00253457/step Wall: 12.3212, 0.00253457/step, 0.000197133 hours remaining, 205.406250 MB of memory in use. ENERGY: 4520 250.8639 751.0915 1635.1025 31.8767 -267423.9161 32172.4995 67.9133 0.0000 6762.0961 -225752.4727 58.6444 -232514.5688 -225731.7838 58.5090 -218.5335 -174.5382 535220.8979 3.3690 3.7494 PRESSURE: 4560 -40.6268 -13.9473 -182.008 -49.2194 -97.0855 3.47133 -115.02 -1.52615 -65.7307 GPRESSURE: 4560 20.1958 27.7733 -192.628 -60.4557 -61.0748 27.2933 -104.603 -24.4567 -34.0834 PRESSAVG: 4560 30.4872 56.8194 -66.7544 25.1708 -49.1315 23.7569 -19.8249 26.1841 1.07019 GPRESSAVG: 4560 32.242 52.3982 -65.0343 25.8841 -50.6735 25.089 -19.4309 20.9473 1.06296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4560 CPU: 12.4229, 0.00254288/step Wall: 12.4229, 0.00254288/step, 0.000169526 hours remaining, 205.406250 MB of memory in use. ENERGY: 4560 243.2049 765.0527 1644.8667 34.4784 -267684.9603 32436.8314 66.5682 0.0000 6787.5830 -225706.3750 58.8654 -232493.9580 -225686.9737 58.8455 -67.8143 -24.9875 535018.5315 -5.8581 -5.7895 PRESSURE: 4600 -4.82517 31.8377 -73.7913 13.9272 14.879 62.171 -1.00083 36.3328 -101.738 GPRESSURE: 4600 59.5421 52.411 -83.4912 34.639 24.7468 50.5577 -8.14768 39.5369 -44.9546 PRESSAVG: 4600 -17.685 -14.4377 -124.6 -46.6722 33.1534 18.0784 -44.9475 4.69119 0.794429 GPRESSAVG: 4600 -17.404 -10.8112 -125.68 -44.9591 30.7155 16.637 -44.5882 10.6155 2.98121 TIMING: 4600 CPU: 12.5247, 0.00254412/step Wall: 12.5247, 0.00254412/step, 0.00014134 hours remaining, 205.406250 MB of memory in use. ENERGY: 4600 239.9324 749.7840 1631.1940 30.2212 -267673.7566 32467.9351 65.2891 0.0000 6797.3378 -225692.0631 58.9500 -232489.4009 -225672.5713 58.8894 -30.5613 13.1115 534608.5523 5.4209 5.4309 PRESSURE: 4640 -54.3453 35.9114 -113.244 74.8752 61.2476 9.65648 -76.1478 -22.2363 38.7647 GPRESSURE: 4640 -15.7496 27.9399 -104.814 93.8541 112.378 9.40248 -31.9175 -31.6848 78.8762 PRESSAVG: 4640 -51.9014 21.5726 -81.313 36.2636 40.2369 -22.6659 -28.7051 -53.4761 -6.48647 GPRESSAVG: 4640 -53.3249 19.582 -82.4532 37.2505 42.5109 -23.8 -23.4177 -52.1253 -7.74149 TIMING: 4640 CPU: 12.6259, 0.00252969/step Wall: 12.6259, 0.00252969/step, 0.000112431 hours remaining, 205.406250 MB of memory in use. ENERGY: 4640 229.3522 744.2243 1637.5417 29.5713 -267717.9720 32504.8196 66.4907 0.0000 6819.1098 -225686.8623 59.1389 -232505.9721 -225665.4969 59.0125 15.2223 58.5017 534693.6730 -6.0503 -6.1852 PRESSURE: 4680 68.7549 49.5546 -150.285 84.3415 11.1305 91.6846 -166.266 52.0876 8.78714 GPRESSURE: 4680 123.812 56.5042 -134.23 90.1352 36.9499 58.0949 -207.058 69.7731 58.0792 PRESSAVG: 4680 10.7195 35.2659 -134.483 74.4372 -11.0613 68.794 -118.158 33.3701 5.83405 GPRESSAVG: 4680 13.5074 37.7813 -129.351 72.1007 -12.0532 66.2705 -123.562 32.1393 3.83499 TIMING: 4680 CPU: 12.7273, 0.00253558/step Wall: 12.7273, 0.00253558/step, 8.45195e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 4680 242.5203 749.6962 1631.3350 33.4883 -267727.1947 32514.4976 64.9850 0.0000 6831.6424 -225659.0298 59.2475 -232490.6722 -225639.2668 59.2056 29.5575 72.9470 534729.1006 1.8308 1.7630 PRESSURE: 4720 -5.49204 -0.0533342 -110.333 9.21061 -8.86751 90.1654 -192.253 67.6536 -51.0337 GPRESSURE: 4720 49.3636 18.5874 -121.815 -2.90209 17.1543 53.4017 -212.873 64.7134 -0.95702 PRESSAVG: 4720 19.8266 4.3739 -87.0148 28.5923 16.3114 31.2934 -147.994 -2.42037 -35.1198 GPRESSAVG: 4720 17.5041 0.856169 -91.4474 32.2135 19.099 33.4189 -151.16 -7.60752 -34.6402 TIMING: 4720 CPU: 12.8284, 0.00252851/step Wall: 12.8284, 0.00252851/step, 5.61891e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 4720 239.1108 751.7552 1635.0502 32.5972 -267555.2446 32356.7470 63.2844 0.0000 6829.2666 -225647.4332 59.2269 -232476.6997 -225626.3201 59.3278 -21.7978 21.8536 534826.4556 0.3394 0.6543 PRESSURE: 4760 -126.07 125.633 -32.5311 95.8609 31.2732 13.9561 -73.1251 39.5999 31.1444 GPRESSURE: 4760 -70.7777 119.512 -42.8654 97.1399 64.7123 -15.8065 -74.0787 48.782 77.2478 PRESSAVG: 4760 -58.1476 47.9866 -55.47 34.001 18.8312 42.9195 -120.878 48.1454 27.8845 GPRESSAVG: 4760 -56.6351 46.1596 -52.8115 34.6564 17.2141 42.4598 -115.964 51.2089 28.0061 TIMING: 4760 CPU: 12.93, 0.00253966/step Wall: 12.93, 0.00253966/step, 2.82185e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 4760 232.3172 768.6701 1628.1115 32.3446 -267551.7874 32321.8479 65.2199 0.0000 6876.2238 -225627.0524 59.6342 -232503.2762 -225607.3156 59.4489 -21.2174 23.7275 534908.3066 -3.8106 -3.8050 PRESSURE: 4800 45.5563 15.442 -35.0569 -14.5812 52.2644 -32.8104 -4.99737 -5.42885 -95.3085 GPRESSURE: 4800 68.2792 -19.2285 -2.82142 7.96186 80.1167 -35.3032 -5.79009 34.1465 -14.5673 PRESSAVG: 4800 17.7903 77.1274 -121.309 39.082 1.18242 3.80772 -124.315 33.5024 6.8666 GPRESSAVG: 4800 16.0816 78.4666 -116.517 37.2385 1.15055 3.876 -127.651 35.4387 8.9787 TIMING: 4800 CPU: 13.0313, 0.00253225/step Wall: 13.0313, 0.00253225/step, 0 hours remaining, 205.406250 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: 4800 241.5643 772.7635 1632.3289 30.8653 -267628.4619 32409.1176 65.7476 0.0000 6869.5325 -225606.5423 59.5761 -232476.0749 -225586.8341 59.7030 0.8374 44.6096 534614.0560 8.6131 8.7370 TCL: Setting parameter langevintemp to 67 TCL: Setting parameter langevinpistontemp to 67 TCL: Running for 600 steps PRESSURE: 4800 47.1798 16.0347 -35.1992 -13.9888 52.8275 -32.3398 -5.1399 -4.95805 -93.9279 GPRESSURE: 4800 68.2159 -19.1665 -2.6536 8.02359 80.191 -35.4264 -5.62257 34.0237 -14.6142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 241.5643 772.7635 1632.3289 30.8653 -267628.4612 32409.1175 65.7476 0.0000 6869.3054 -225606.7688 59.5742 -232476.0742 -225587.4125 59.5742 2.0265 44.5976 534614.0560 2.0265 44.5976 PRESSURE: 4840 -83.5839 -104.635 -107.029 -73.2041 -28.8501 3.54754 -79.1214 11.0544 95.6554 GPRESSURE: 4840 -28.221 -128.766 -92.8611 -34.0648 3.56542 -2.3607 -82.6521 21.713 140.355 PRESSAVG: 4840 -49.979 -53.1637 -68.5876 -49.9249 37.4879 25.4767 -32.4588 40.539 -9.26671 GPRESSAVG: 4840 -49.5195 -53.1418 -75.9445 -53.5474 36.0146 21.9307 -29.4309 42.6317 -7.68871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4840 CPU: 13.1386, 0.00253934/step Wall: 13.1386, 0.00253934/step, 0.000395008 hours remaining, 205.406250 MB of memory in use. ENERGY: 4840 239.5418 748.4806 1635.6505 31.9446 -267575.1859 32441.2353 64.9255 0.0000 6846.7489 -225566.6587 59.3786 -232413.4076 -225547.2105 59.5825 -5.5929 38.5666 534765.6686 -7.2526 -7.0645 PRESSURE: 4880 -61.5439 26.2457 -67.0007 59.3172 43.695 26.3527 -62.4952 34.4788 -143.34 GPRESSURE: 4880 -14.6937 -6.45883 -67.9206 83.3375 84.7192 45.1171 -34.0216 47.5998 -105.257 PRESSAVG: 4880 11.2911 -24.9611 -38.8739 9.25879 28.444 14.7278 -26.1463 21.1261 -33.8217 GPRESSAVG: 4880 12.7093 -26.4207 -36.2282 12.3425 29.4103 20.1933 -28.0146 20.0052 -35.4951 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4880 CPU: 13.24, 0.00253478/step Wall: 13.24, 0.00253478/step, 0.000366135 hours remaining, 205.406250 MB of memory in use. ENERGY: 4880 238.9226 762.2149 1636.2675 34.6736 -267617.1549 32415.2127 63.3127 0.0000 6912.7896 -225553.7612 59.9513 -232466.5507 -225533.2978 59.7968 -53.7295 -11.7439 535070.0042 1.9711 2.2082 PRESSURE: 4920 -49.3752 97.7402 -55.192 103.22 55.8821 18.379 -49.8783 18.9377 -117.963 GPRESSURE: 4920 6.16683 149.115 -82.7084 77.3606 82.0858 76.5548 -57.8712 -8.13591 -77.09 PRESSAVG: 4920 -9.8352 -7.42785 -71.2066 20.0662 68.1946 -22.7465 -70.4005 -17.8748 -62.412 GPRESSAVG: 4920 -11.8819 -2.79373 -76.2688 13.4067 66.9725 -21.7648 -65.6774 -16.1326 -59.659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4920 CPU: 13.3418, 0.00254493/step Wall: 13.3418, 0.00254493/step, 0.000339324 hours remaining, 205.406250 MB of memory in use. ENERGY: 4920 235.8528 756.2257 1638.9531 31.4211 -267627.3003 32423.3075 61.6761 0.0000 6954.1407 -225525.7234 60.3099 -232479.8641 -225504.5137 60.1968 -37.1519 3.7209 535059.3381 -1.3509 -1.5228 PRESSURE: 4960 -34.4012 11.9376 -87.6145 -6.33861 40.0446 -1.53258 -78.0909 1.72585 6.60133 GPRESSURE: 4960 26.1302 1.91155 -72.3941 -2.49591 80.5548 14.8948 -73.847 0.0580187 32.4416 PRESSAVG: 4960 -35.3019 18.1912 -64.5865 13.2068 48.6046 -21.2446 -52.6348 -18.6968 -1.68282 GPRESSAVG: 4960 -35.1667 12.2085 -59.1347 18.096 52.1373 -16.7998 -53.7218 -26.4798 -4.76153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4960 CPU: 13.4427, 0.00252243/step Wall: 13.4427, 0.00252243/step, 0.000308297 hours remaining, 205.406250 MB of memory in use. ENERGY: 4960 240.2209 749.7584 1633.2886 34.9398 -267631.9221 32450.2614 64.0152 0.0000 6970.1398 -225489.2979 60.4487 -232459.4378 -225468.2271 60.2202 4.0816 46.3755 534720.7771 3.8733 4.0697 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.025 seconds, 205.406 MB of memory in use PRESSURE: 5000 -93.7663 -53.3886 10.6476 -112.666 156.177 36.5719 26.1848 0.712828 25.5474 GPRESSURE: 5000 -18.2738 -57.3445 20.679 -70.1551 191.85 -20.5531 -24.1818 52.4456 37.7321 PRESSAVG: 5000 -106.472 -17.0968 -64.0942 -56.6754 104.974 17.1813 -55.1292 0.0627273 0.670501 GPRESSAVG: 5000 -107.128 -13.6686 -63.3548 -54.8979 106.557 12.7569 -57.0974 1.53523 -0.623547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5000 CPU: 13.5705, 0.00319491/step Wall: 13.5705, 0.0031949/step, 0.000354989 hours remaining, 205.406250 MB of memory in use. ENERGY: 5000 244.4088 752.9496 1629.1125 34.1280 -267672.5454 32484.4354 66.6549 0.0000 6962.5068 -225498.3494 60.3825 -232460.8563 -225477.1652 60.2125 29.3193 70.4362 534221.6536 -0.2757 -0.3982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.004 seconds, 205.406 MB of memory in use PRESSURE: 5040 -166.358 -22.4766 -117.48 -55.3084 -92.6737 -3.7225 -89.0433 -35.9202 -29.4152 GPRESSURE: 5040 -123.511 -22.011 -110.379 -64.9526 -72.8397 5.76478 -121.847 14.7914 32.0978 PRESSAVG: 5040 0.299113 -30.2194 -77.5724 -80.0277 42.6671 55.4962 -54.6524 20.5513 -10.8674 GPRESSAVG: 5040 1.70656 -29.8134 -79.5679 -83.8678 37.8408 52.8913 -52.116 22.5465 -7.92257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5040 CPU: 13.678, 0.00268832/step Wall: 13.678, 0.00268833/step, 0.000268833 hours remaining, 205.406250 MB of memory in use. ENERGY: 5040 237.1017 740.2710 1638.8411 31.6327 -267487.5614 32318.0269 64.8021 0.0000 6994.7658 -225462.1201 60.6622 -232456.8860 -225441.0849 60.3857 -96.1489 -54.7510 534642.8150 10.6996 10.5416 PRESSURE: 5080 -86.8587 28.3705 -131.424 15.576 -39.9789 17.5494 -80.6903 12.9724 10.2525 GPRESSURE: 5080 -65.7742 38.922 -129.55 -5.34208 7.79665 26.104 -80.073 2.42028 65.8682 PRESSAVG: 5080 -61.3234 -6.45681 -135.585 -24.4526 52.2139 43.4884 -100.118 28.7067 25.9694 GPRESSAVG: 5080 -62.0773 -4.80909 -140.265 -23.0084 54.4278 43.7615 -101.492 32.2388 24.6271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5080 CPU: 13.7797, 0.00254232/step Wall: 13.7797, 0.00254232/step, 0.000225984 hours remaining, 205.406250 MB of memory in use. ENERGY: 5080 236.0394 750.4120 1634.6987 34.2226 -267465.7044 32350.5351 60.2912 0.0000 6961.0661 -225438.4393 60.3700 -232399.5054 -225416.8007 60.5383 -38.8617 2.6302 534334.4290 5.6200 5.6592 PRESSURE: 5120 -31.2137 22.9415 -64.5665 16.3822 8.57425 26.0212 -9.25855 20.514 -105.165 GPRESSURE: 5120 11.5822 41.2354 -59.3429 -30.9105 57.364 95.0554 -3.02453 -10.6135 -69.9474 PRESSAVG: 5120 -1.99524 -5.14803 -45.7918 -14.9256 -13.6507 -9.47222 8.32421 -10.8589 -8.36629 GPRESSAVG: 5120 -1.89514 -3.97289 -38.066 -19.2728 -16.3649 -5.42064 6.24846 -18.4291 -5.9599 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5120 CPU: 13.8815, 0.00254446/step Wall: 13.8815, 0.00254447/step, 0.000197903 hours remaining, 205.406250 MB of memory in use. ENERGY: 5120 230.1946 774.3782 1626.5882 31.0264 -267562.4455 32427.6746 62.7144 0.0000 7004.3704 -225405.4986 60.7455 -232409.8691 -225385.8773 60.6383 -42.6014 -0.3337 534112.9594 -8.0041 -8.0733 PRESSURE: 5160 -28.855 47.4447 -23.0271 32.1429 10.8977 54.0482 17.7285 34.1723 -121.739 GPRESSURE: 5160 5.5866 58.4408 0.00421516 2.92853 75.5601 29.0717 -56.5386 36.4964 -90.8402 PRESSAVG: 5160 -78.169 -51.8978 -100.013 -63.0785 82.3923 71.4844 -54.803 55.2171 0.698515 GPRESSAVG: 5160 -79.3618 -55.0306 -107.098 -60.4992 85.7048 69.3026 -50.6877 59.4867 -1.91861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5160 CPU: 13.9831, 0.00254097/step Wall: 13.9831, 0.00254097/step, 0.000169398 hours remaining, 205.406250 MB of memory in use. ENERGY: 5160 231.7489 750.5116 1635.0733 36.1608 -267497.0058 32342.8049 68.2808 0.0000 7050.2247 -225382.2007 61.1432 -232432.4255 -225361.5275 60.8086 -46.5655 -3.2312 534384.4778 1.6406 1.4748 PRESSURE: 5200 -98.5793 35.1639 -67.9938 29.844 -84.4212 179.797 -16.775 150.665 -83.2935 GPRESSURE: 5200 -66.5133 31.2579 -70.7895 42.5577 -45.177 216.115 -11.9551 149.274 -26.6016 PRESSAVG: 5200 -18.8078 33.424 -62.3703 20.1779 10.5929 102.706 -11.9982 82.8682 7.98583 GPRESSAVG: 5200 -17.2335 32.284 -60.4907 22.2589 7.64186 99.7496 -14.7348 84.5055 8.63678 TIMING: 5200 CPU: 14.085, 0.00254715/step Wall: 14.085, 0.00254715/step, 0.000141508 hours remaining, 205.406250 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: 5200 237.2214 757.0732 1639.2775 33.6338 -267466.7180 32310.0648 68.0840 0.0000 7061.3299 -225360.0334 61.2395 -232421.3633 -225339.4285 61.0436 -88.7647 -46.0973 534859.1353 -0.0763 -0.3183 PRESSURE: 5240 -53.5534 -84.5732 -49.5521 -65.6704 63.3729 10.7134 -20.3014 -25.4095 -92.9727 GPRESSURE: 5240 4.18879 -79.0583 -36.4756 -70.3263 109.971 -0.966008 -10.7688 -8.73601 -67.6477 PRESSAVG: 5240 29.3802 -14.1248 -81.3546 -0.718583 46.0322 88.9974 -40.1211 52.9565 -68.4115 GPRESSAVG: 5240 29.2084 -12.4181 -76.864 -4.2292 45.7711 95.9293 -40.2316 50.0218 -68.1288 TIMING: 5240 CPU: 14.1865, 0.00253751/step Wall: 14.1865, 0.00253751/step, 0.000112778 hours remaining, 205.406250 MB of memory in use. ENERGY: 5240 252.2300 772.0133 1630.4435 35.3631 -267520.4725 32368.3878 65.7067 0.0000 7045.3414 -225350.9867 61.1009 -232396.3281 -225330.2589 61.2542 -27.7177 15.5040 534947.4461 2.3337 2.2836 PRESSURE: 5280 46.8468 -21.3296 -171.098 8.15865 44.8747 82.7386 -160.348 78.4827 -125.884 GPRESSURE: 5280 74.536 -16.677 -151.238 -0.279208 92.0109 109.264 -160.878 48.0841 -72.9536 PRESSAVG: 5280 -4.6395 -41.0437 -150.598 -19.1791 84.5975 65.8049 -132.978 50.8506 -94.6701 GPRESSAVG: 5280 -3.53299 -42.3447 -150.998 -16.6537 85.3636 64.293 -133.354 50.4589 -96.5131 TIMING: 5280 CPU: 14.2878, 0.00253272/step Wall: 14.2878, 0.00253272/step, 8.4424e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 5280 242.9073 754.8905 1641.7651 35.5439 -267546.4440 32395.4718 63.0420 0.0000 7083.1594 -225329.6640 61.4288 -232412.8233 -225307.8456 61.3102 -11.3874 31.1978 534820.8608 -4.9040 -4.8942 PRESSURE: 5320 -30.7169 13.8498 -69.782 26.4502 -116.555 81.2301 -65.1832 79.7827 -134.631 GPRESSURE: 5320 12.484 23.345 -98.7987 48.1978 -75.7167 101.227 -51.305 50.1867 -86.9778 PRESSAVG: 5320 7.78087 -69.6766 -112.284 -43.0461 36.8319 22.1136 -104.481 20.9871 -41.7976 GPRESSAVG: 5320 6.89401 -70.4748 -111.386 -42.547 37.2854 22.0494 -101.997 18.9625 -40.3044 TIMING: 5320 CPU: 14.3894, 0.00254054/step Wall: 14.3894, 0.00254054/step, 5.64565e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 5320 240.0961 758.4924 1627.7812 34.4954 -267433.4193 32301.4430 61.9153 0.0000 7110.8595 -225298.3365 61.6691 -232409.1960 -225277.0406 61.3567 -93.9675 -50.0701 534822.3316 0.9384 1.2917 PRESSURE: 5360 -207.092 -102.248 -48.3722 -118.092 -47.2916 -32.3122 -59.8376 -58.5599 -230.535 GPRESSURE: 5360 -156.924 -100.823 -92.0297 -99.0305 -17.8338 -23.5242 -58.7143 -51.9348 -183.72 PRESSAVG: 5360 30.183 -9.31161 -88.3606 -13.9104 27.1043 0.939966 -91.5646 -15.9238 -50.8584 GPRESSAVG: 5360 29.7056 -9.13218 -88.8646 -12.6896 27.7964 -0.576444 -96.6016 -10.3057 -51.5401 TIMING: 5360 CPU: 14.4908, 0.00253519/step Wall: 14.4908, 0.00253519/step, 2.81688e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 5360 236.3534 750.4420 1641.0777 32.7699 -267405.1525 32257.9127 65.5178 0.0000 7143.2071 -225277.8719 61.9496 -232421.0791 -225255.3172 61.6626 -161.6395 -119.4925 535105.3500 2.1430 1.9873 PRESSURE: 5400 -91.9542 96.0886 -111.441 43.8641 -178.317 -15.4768 -148.547 -56.4147 -117.91 GPRESSURE: 5400 -45.5939 118.734 -86.6079 11.4234 -153.915 0.633513 -165.133 -59.13 -62.5454 PRESSAVG: 5400 -25.7862 -6.25482 -90.0113 -34.8021 37.4067 18.594 -107.583 -17.6703 -9.38743 GPRESSAVG: 5400 -25.4715 1.59005 -88.7422 -38.5282 35.7312 16.6189 -110.19 -18.1054 -8.41673 TIMING: 5400 CPU: 14.5922, 0.00253465/step Wall: 14.5922, 0.00253465/step, 0 hours remaining, 205.406250 MB of memory in use. ENERGY: 5400 237.7779 761.9279 1641.1321 33.3439 -267411.8949 32311.3732 68.6320 0.0000 7100.8366 -225256.8715 61.5821 -232357.7081 -225236.9746 61.6949 -129.3938 -87.3515 535338.8810 0.7444 0.6143 TCL: Setting parameter langevintemp to 68 TCL: Setting parameter langevinpistontemp to 68 TCL: Running for 600 steps PRESSURE: 5400 -91.4627 92.5051 -112.9 40.2803 -178.535 -17.1917 -150.007 -58.1294 -117.107 GPRESSURE: 5400 -45.5929 118.729 -86.5251 11.4182 -153.987 0.431688 -165.051 -59.3316 -62.6735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 5400 237.7779 761.9279 1641.1321 33.3439 -267411.8953 32311.3733 68.6320 0.0000 7100.6097 -225257.0986 61.5802 -232357.7083 -225236.3383 61.5802 -129.0349 -87.4176 535338.8810 -129.0349 -87.4176 PRESSURE: 5440 -190.041 27.1898 -2.22876 -39.2981 -166.941 21.348 -26.7046 1.79233 -73.2017 GPRESSURE: 5440 -149.967 36.709 -14.7343 -30.3507 -124.6 -8.05819 5.06903 12.5579 -34.1481 PRESSAVG: 5440 -25.0035 41.5975 -48.8649 -26.1924 31.2062 3.29627 -79.7746 -25.8685 -25.1799 GPRESSAVG: 5440 -23.942 36.3021 -53.4401 -23.9091 30.0315 2.181 -71.1962 -22.8173 -24.7212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5440 CPU: 14.6992, 0.00253302/step Wall: 14.6992, 0.00253302/step, 0.000394025 hours remaining, 205.406250 MB of memory in use. ENERGY: 5440 246.9331 772.2780 1632.0480 28.7428 -267403.7505 32282.7164 67.9722 0.0000 7144.0588 -225229.0011 61.9570 -232373.0599 -225208.5159 61.7966 -143.3946 -102.9048 535279.2827 -6.3257 -6.2106 PRESSURE: 5480 -230.915 1.65886 -87.5786 0.394616 -61.2456 -84.8583 -96.3878 -45.5893 -172.446 GPRESSURE: 5480 -166.771 -15.8993 -25.8514 28.989 -31.2101 -74.1371 -142.405 -70.0504 -131.532 PRESSAVG: 5480 -22.3074 -41.8303 -22.7688 -74.1249 -2.68593 -7.90122 -44.5494 -2.40814 43.2306 GPRESSAVG: 5480 -22.8162 -44.035 -19.4072 -74.187 -2.683 -0.388415 -45.9796 -11.7238 43.6603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5480 CPU: 14.8007, 0.00253791/step Wall: 14.8007, 0.00253791/step, 0.000366587 hours remaining, 205.406250 MB of memory in use. ENERGY: 5480 239.4219 764.5087 1641.1500 28.2715 -267349.0514 32236.1808 69.0263 0.0000 7150.0070 -225220.4853 62.0086 -232370.4923 -225199.8704 61.9633 -154.8692 -109.8378 535450.0937 6.0791 6.0537 PRESSURE: 5520 -119.09 17.793 -94.8277 49.0288 -105.283 -71.72 -77.2846 -22.5932 -47.6851 GPRESSURE: 5520 -76.1248 40.4043 -48.4826 60.9769 -66.4972 -68.3812 -104.19 7.81047 2.24082 PRESSAVG: 5520 -70.7744 -15.4695 -110.069 -2.56762 25.633 -13.0846 -103.981 35.3685 45.7934 GPRESSAVG: 5520 -70.9386 -16.4223 -109.025 -0.897932 25.5588 -18.9654 -106.462 40.7714 45.5031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5520 CPU: 14.902, 0.00253339/step Wall: 14.902, 0.00253339/step, 0.000337786 hours remaining, 205.406250 MB of memory in use. ENERGY: 5520 237.2112 764.7930 1641.2175 31.9683 -267451.5288 32302.2038 66.0191 0.0000 7198.8198 -225209.2960 62.4319 -232408.1158 -225187.4933 62.0529 -90.6858 -46.7937 534942.3461 0.2174 0.0411 PRESSURE: 5560 -31.3501 -36.8224 -164.921 35.7413 48.2088 58.3077 -99.6411 66.4019 -104.403 GPRESSURE: 5560 22.604 -10.7012 -156.475 16.7541 93.3264 72.2409 -95.7962 69.0411 -68.8841 PRESSAVG: 5560 -14.882 -10.9562 -93.2887 47.7685 16.691 -7.10519 -55.7002 25.4996 -14.4681 GPRESSAVG: 5560 -14.1879 -7.2902 -88.9327 44.0933 15.9914 -6.20988 -54.8384 24.4984 -14.1332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5560 CPU: 15.0034, 0.00253463/step Wall: 15.0034, 0.00253463/step, 0.000309788 hours remaining, 205.406250 MB of memory in use. ENERGY: 5560 250.8470 788.9799 1638.2143 33.0984 -267528.5400 32384.0563 65.4989 0.0000 7164.6552 -225203.1900 62.1356 -232367.8452 -225181.4934 62.1736 -29.1816 15.6821 534538.0817 -4.2197 -4.1099 PRESSURE: 5600 13.3341 -40.3022 -148.564 35.9419 -16.8338 -44.9394 -83.4682 -51.1346 72.5662 GPRESSURE: 5600 46.5967 -81.5922 -147.425 53.5913 37.9842 -44.3621 -108.339 -40.8757 106.735 PRESSAVG: 5600 -26.9746 -47.7991 -169.584 29.4031 15.3512 43.3459 -94.8203 42.5887 29.8722 GPRESSAVG: 5600 -25.2464 -52.1282 -177.462 32.1513 15.3419 42.1685 -92.8907 41.1533 29.147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5600 CPU: 15.1052, 0.00254428/step Wall: 15.1052, 0.00254428/step, 0.000282698 hours remaining, 205.406250 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: 5600 238.5738 776.1915 1625.9977 32.3309 -267528.0516 32399.7186 67.2791 0.0000 7191.6194 -225196.3404 62.3695 -232387.9599 -225175.8969 62.1785 23.0222 63.7720 534479.4704 6.0829 6.4142 PRESSURE: 5640 8.6725 36.158 -223.472 95.9418 17.5389 91.0225 -205.938 55.0436 -37.7156 GPRESSURE: 5640 51.5642 27.8908 -201.647 121.841 79.7954 113.877 -219.658 4.67002 -15.6513 PRESSAVG: 5640 32.4829 -21.2141 -140.725 47.5405 31.5303 22.0446 -99.3007 -0.987008 -56.4098 GPRESSAVG: 5640 28.3211 -20.1162 -140.957 48.0778 34.5224 21.8953 -99.7709 -4.39579 -55.6676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5640 CPU: 15.207, 0.00254603/step Wall: 15.207, 0.00254603/step, 0.000254603 hours remaining, 205.406250 MB of memory in use. ENERGY: 5640 237.2112 765.4554 1636.7517 30.5709 -267448.0280 32331.6612 65.8338 0.0000 7192.5268 -225188.0169 62.3773 -232380.5437 -225164.1234 62.3181 -3.8347 38.5694 534532.0052 2.5345 2.3920 PRESSURE: 5680 -33.7755 21.0377 -74.3966 58.4508 -84.3064 -43.9739 -112.637 -84.3292 -58.8711 GPRESSURE: 5680 24.162 1.72713 -75.3754 92.3498 -42.3366 -34.4075 -126.512 -46.051 -32.7283 PRESSAVG: 5680 30.8316 -22.2523 -93.1061 31.0954 11.7074 1.51048 -106.157 -35.3008 -24.1903 GPRESSAVG: 5680 33.0214 -26.1464 -95.542 33.2208 10.3627 2.29375 -110.832 -27.4024 -25.0827 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5680 CPU: 15.3086, 0.00253796/step Wall: 15.3086, 0.00253796/step, 0.000225596 hours remaining, 205.406250 MB of memory in use. ENERGY: 5680 245.2029 771.1316 1645.7507 32.3945 -267391.8151 32243.6377 66.4620 0.0000 7215.6206 -225171.6152 62.5776 -232387.2357 -225151.1239 62.3204 -58.9844 -16.9676 534695.5533 6.1162 6.1005 PRESSURE: 5720 -184.548 43.1386 -53.4646 26.3099 -172.203 20.729 -108.44 -15.0386 -79.517 GPRESSURE: 5720 -142.369 26.5329 -42.1902 20.1334 -133.543 17.6105 -142.519 5.6867 -34.2349 PRESSAVG: 5720 -19.1393 33.3826 -112.996 43.3075 -5.13188 50.964 -169.997 12.4773 32.2224 GPRESSAVG: 5720 -19.268 39.5042 -105.839 38.4902 -4.76823 51.4144 -172.117 12.1674 31.4167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5720 CPU: 15.4104, 0.00254657/step Wall: 15.4104, 0.00254657/step, 0.000198066 hours remaining, 205.406250 MB of memory in use. ENERGY: 5720 244.2680 757.3569 1633.1086 34.2875 -267250.8349 32134.3105 68.9034 0.0000 7210.7003 -225167.8996 62.5349 -232378.5999 -225145.8990 62.5291 -145.4228 -103.3823 534804.1289 2.6504 2.4601 PRESSURE: 5760 -51.9526 -3.64029 -140.87 -60.2179 -144.405 12.6715 -180.907 -15.1768 -178.731 GPRESSURE: 5760 9.54207 18.9372 -125.804 -83.773 -120.297 35.2862 -198.992 -27.5883 -143.793 PRESSAVG: 5760 52.5551 -9.39194 -47.3101 -48.6033 -29.1932 56.8393 -88.5433 21.202 -50.1487 GPRESSAVG: 5760 49.0529 -11.069 -52.0242 -44.052 -27.8968 59.3694 -84.86 16.8041 -47.9112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5760 CPU: 15.5121, 0.00254212/step Wall: 15.5121, 0.00254212/step, 0.000169475 hours remaining, 205.406250 MB of memory in use. ENERGY: 5760 236.3288 782.5268 1624.7598 35.3240 -267286.6287 32149.7060 65.0081 0.0000 7239.3636 -225153.6116 62.7835 -232392.9752 -225130.7085 62.4367 -125.0298 -84.8493 534892.1173 -8.9289 -8.9184 PRESSURE: 5800 -97.0021 -31.5929 -115.994 -85.54 106.45 51.673 -126.679 53.9816 -154.245 GPRESSURE: 5800 -33.7849 -37.2738 -145.941 -99.7683 116.249 77.506 -131.79 82.9923 -108.323 PRESSAVG: 5800 16.5992 -42.0582 -100.615 -97.7372 41.3444 27.6926 -126.648 18.2087 -64.4086 GPRESSAVG: 5800 18.4696 -40.9862 -101.502 -100.244 40.8487 31.7841 -123.228 19.4172 -66.3712 TIMING: 5800 CPU: 15.6136, 0.00253693/step Wall: 15.6136, 0.00253693/step, 0.00014094 hours remaining, 205.406250 MB of memory in use. ENERGY: 5800 237.2424 778.7579 1632.9495 31.8186 -267250.3360 32169.9621 61.5124 0.0000 7197.2114 -225140.8815 62.4179 -232338.0929 -225120.1208 62.6175 -48.2657 -8.6197 535102.1867 -2.1550 -2.3510 PRESSURE: 5840 -139.714 -5.08244 -81.9347 -22.9154 -218.02 4.67678 -87.4759 27.0119 -101.703 GPRESSURE: 5840 -83.5938 -38.788 -47.3052 -15.2562 -160.51 -6.61174 -149.028 16.5583 -88.1356 PRESSAVG: 5840 40.2864 -23.7181 -99.4009 -58.7674 -50.8045 14.4739 -108.696 27.5102 3.41081 GPRESSAVG: 5840 39.6163 -24.9742 -92.7343 -56.0896 -50.1036 6.76008 -115.14 32.3262 3.58755 TIMING: 5840 CPU: 15.7158, 0.0025559/step Wall: 15.7158, 0.0025559/step, 0.000113595 hours remaining, 205.406250 MB of memory in use. ENERGY: 5840 234.6772 770.7809 1638.3154 36.3899 -267244.1251 32127.8266 64.9043 0.0000 7227.0775 -225144.1532 62.6770 -232371.2308 -225124.6024 62.6945 -153.1454 -110.7466 535039.6837 -2.3691 -2.2999 PRESSURE: 5880 -42.4858 49.032 -33.9428 52.6542 -50.9521 -33.619 -12.0859 -4.67467 -3.29468 GPRESSURE: 5880 -11.9374 27.5541 -64.1583 83.9429 -13.558 5.50445 -7.11331 -7.36291 49.9862 PRESSAVG: 5880 -51.9515 80.8424 -76.0995 68.8592 -4.44636 -0.0446973 -74.636 26.2693 27.411 GPRESSAVG: 5880 -49.2575 84.0195 -81.7952 63.5076 -8.5997 -1.00805 -69.3261 24.8164 27.4961 TIMING: 5880 CPU: 15.817, 0.00253004/step Wall: 15.817, 0.00253004/step, 8.43345e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 5880 244.3074 768.5733 1639.8344 32.5417 -267430.5936 32350.8029 69.0908 0.0000 7211.5963 -225113.8469 62.5427 -232325.4431 -225093.6139 62.7081 -32.2442 8.1636 534845.0959 -9.6623 -10.1204 PRESSURE: 5920 -141.196 28.8481 -89.4691 41.6637 -111.048 -14.8088 -39.4794 11.825 -61.9201 GPRESSURE: 5920 -113.588 103.359 -62.296 2.50807 -59.635 -21.7565 -76.2024 -30.7135 -10.3594 PRESSAVG: 5920 11.7355 54.3644 -50.0642 60.1741 -9.2402 12.1996 -10.6145 40.9033 -5.26211 GPRESSAVG: 5920 13.3195 55.334 -48.8335 63.2018 -9.04945 14.0339 -10.3094 36.1562 -6.36863 TIMING: 5920 CPU: 15.9186, 0.00254055/step Wall: 15.9186, 0.00254055/step, 5.64566e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 5920 244.2481 786.7633 1644.3842 31.4223 -267381.5070 32240.0528 66.4194 0.0000 7267.3947 -225100.8222 63.0266 -232368.2169 -225077.0768 62.7604 -104.7214 -61.1943 534889.0806 -0.9223 -0.6995 PRESSURE: 5960 -125.01 105.93 -36.2769 163.276 -125.416 20.241 -15.2637 28.3299 -216.004 GPRESSURE: 5960 -88.8217 79.2125 -56.3003 146.066 -87.128 25.4307 -22.0734 55.7926 -165.527 PRESSAVG: 5960 -26.3658 -23.4238 -92.4233 13.1985 18.4088 -20.9175 -62.1296 -0.352274 6.12557 GPRESSAVG: 5960 -28.8941 -27.172 -96.7769 10.1287 18.3387 -20.6646 -57.9455 -2.20515 8.80649 TIMING: 5960 CPU: 16.0201, 0.00253631/step Wall: 16.0201, 0.00253631/step, 2.81812e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 5960 232.1530 779.4713 1639.2782 36.5024 -267202.9879 32085.6655 67.2245 0.0000 7262.7828 -225099.9102 62.9866 -232362.6930 -225077.5597 62.9086 -155.4763 -113.8256 534885.4746 -0.6105 -0.5830 PRESSURE: 6000 -120.496 -9.57139 -106.202 11.5702 -130.984 84.3682 -80.0936 47.2461 -85.9243 GPRESSURE: 6000 -80.185 -0.206745 -81.3193 -7.29016 -70.973 93.2992 -81.9839 80.1819 -57.0993 PRESSAVG: 6000 32.9881 7.62214 -69.2085 47.0953 -28.4382 41.7006 -40.1952 25.4445 2.18975 GPRESSAVG: 6000 31.9195 8.50395 -62.2028 41.3575 -27.0205 43.6344 -46.2489 29.6437 1.87135 TIMING: 6000 CPU: 16.1228, 0.00256685/step Wall: 16.1228, 0.00256685/step, 0 hours remaining, 205.406250 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: 6000 235.7526 779.4856 1643.9776 32.8460 -267144.5680 32078.3037 65.2176 0.0000 7231.2077 -225077.7773 62.7128 -232308.9850 -225054.3254 62.9393 -112.4680 -69.4191 534485.7511 2.2465 2.2568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.010 seconds, 205.406 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 69 TCL: Setting parameter langevinpistontemp to 69 TCL: Running for 600 steps PRESSURE: 6000 -118.433 -10.3217 -104.648 10.8198 -130.095 84.2362 -78.5393 47.1144 -85.804 GPRESSURE: 6000 -79.9194 -0.275053 -81.2332 -7.35859 -70.764 93.3035 -81.8976 80.1863 -57.1042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 235.7526 779.4856 1643.9776 32.8460 -267144.5674 32078.3037 65.2176 0.0000 7230.9773 -225078.0071 62.7108 -232308.9845 -225056.3760 62.7108 -111.4440 -69.2626 534485.7511 -111.4440 -69.2626 PRESSURE: 6040 -64.153 -39.4693 -75.4842 -45.8004 93.9403 27.8827 -63.4002 -17.7743 -22.7999 GPRESSURE: 6040 -14.6868 -0.563253 -56.6168 -83.8457 147.375 44.5492 -82.7779 -23.8907 1.27725 PRESSAVG: 6040 -4.00668 12.7528 -49.354 21.3783 -7.52778 64.2977 -31.151 20.7679 0.729466 GPRESSAVG: 6040 -4.39188 10.6648 -50.9594 25.2395 -3.48255 64.402 -27.2594 22.0531 -2.93073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6040 CPU: 16.2469, 0.00255474/step Wall: 16.2469, 0.00255474/step, 0.000397404 hours remaining, 205.406250 MB of memory in use. ENERGY: 6040 230.5158 777.0132 1646.3617 30.3743 -267473.5614 32350.4765 69.6674 0.0000 7316.0754 -225053.0772 63.4488 -232369.1525 -225031.4520 63.0987 2.3291 44.6553 534120.1359 -3.6017 -3.6017 PRESSURE: 6080 107.503 -15.037 23.1843 -35.7542 -69.7994 30.6897 35.0821 -19.6744 -128.938 GPRESSURE: 6080 165.925 0.479102 11.055 11.7769 -65.1617 -6.63958 15.8839 23.8363 -62.5809 PRESSAVG: 6080 -13.0474 -6.65375 -37.4082 -28.7105 46.8507 111.83 -29.6257 60.7037 -32.7971 GPRESSAVG: 6080 -12.7227 -2.45404 -38.7309 -26.6494 42.0217 114.11 -32.4658 56.4613 -27.6688 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6080 CPU: 16.3487, 0.00254654/step Wall: 16.3487, 0.00254654/step, 0.000367834 hours remaining, 205.406250 MB of memory in use. ENERGY: 6080 238.6036 763.6113 1636.4191 33.7209 -267428.9518 32327.9064 72.4221 0.0000 7325.7239 -225030.5445 63.5325 -232356.2684 -225007.8113 63.2004 -30.4114 12.7274 534241.0705 0.3354 0.5434 PRESSURE: 6120 -39.6587 78.8768 -57.7491 79.0894 32.8698 143.76 -67.2786 82.989 -7.22874 GPRESSURE: 6120 -4.8502 52.5334 -99.9323 65.1744 74.2574 131.932 -50.6806 66.766 41.2486 PRESSAVG: 6120 46.5223 28.2867 -19.3446 16.411 -45.7781 47.8779 -14.2094 -3.52559 -23.136 GPRESSAVG: 6120 46.9238 22.6739 -17.272 20.1541 -45.745 40.4517 -18.4854 0.337449 -23.5641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6120 CPU: 16.4502, 0.00253733/step Wall: 16.4502, 0.00253733/step, 0.000338311 hours remaining, 205.406250 MB of memory in use. ENERGY: 6120 237.5226 772.2856 1640.1825 31.8733 -267370.2286 32299.2958 67.0822 0.0000 7324.0510 -224997.9355 63.5180 -232321.9865 -224976.0861 63.5402 -4.6725 36.8853 534562.3447 -7.4639 -7.4618 PRESSURE: 6160 -30.3686 102.912 -74.193 119.288 -7.71566 123.957 -104.528 77.6435 56.4873 GPRESSURE: 6160 28.2036 98.7974 -73.6664 152.397 -0.711651 92.4423 -78.3663 89.0957 117.391 PRESSAVG: 6160 -49.2163 26.9374 -69.2589 39.4299 8.7711 49.8673 -90.8969 -7.19274 47.6942 GPRESSAVG: 6160 -49.8584 28.1437 -71.1627 39.5405 8.41182 50.0267 -88.0134 -4.32423 48.0776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6160 CPU: 16.5517, 0.00253577/step Wall: 16.5517, 0.00253577/step, 0.000309928 hours remaining, 205.406250 MB of memory in use. ENERGY: 6160 242.7058 782.9464 1631.9314 35.5858 -267432.3383 32360.7712 66.7574 0.0000 7345.7746 -224965.8658 63.7064 -232311.6404 -224944.7208 63.8105 6.1344 48.2944 534708.1404 2.4163 2.2103 PRESSURE: 6200 78.0779 -23.3451 -74.6119 -17.689 -5.90493 -16.364 -133.774 -29.8343 -120.622 GPRESSURE: 6200 155.627 -37.5347 -24.9721 -55.2876 4.78617 -0.172388 -185.286 -29.0961 -82.8559 PRESSAVG: 6200 22.6218 35.1167 -139.864 42.8697 -33.7228 63.8436 -187.645 31.1297 -3.46489 GPRESSAVG: 6200 20.6813 32.2605 -139.597 41.0445 -32.4275 66.2699 -182.384 24.6417 -2.37109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6200 CPU: 16.6533, 0.00253991/step Wall: 16.6533, 0.00253991/step, 0.000282212 hours remaining, 205.406250 MB of memory in use. ENERGY: 6200 231.2236 777.9289 1636.6739 34.9232 -267354.5751 32301.3526 66.5539 0.0000 7358.8694 -224947.0496 63.8199 -232305.9189 -224923.9613 63.7801 -16.1496 25.8523 534419.2656 -4.8553 -4.7058 PRESSURE: 6240 -137.448 87.2937 -52.0705 115.437 -150.432 -46.0383 -117.977 -16.7325 -131.005 GPRESSURE: 6240 -111.278 112.688 -41.2444 149.248 -110.453 -22.6027 -148.038 -23.6654 -74.4077 PRESSAVG: 6240 44.3708 66.31 -50.1487 85.061 -56.867 38.6171 -116.505 46.6019 22.9373 GPRESSAVG: 6240 48.5362 69.3132 -47.6753 83.8692 -58.8918 40.5891 -122.557 48.4023 20.5832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6240 CPU: 16.7552, 0.00254902/step Wall: 16.7552, 0.00254902/step, 0.000254902 hours remaining, 205.406250 MB of memory in use. ENERGY: 6240 240.1796 805.5207 1630.5539 36.3468 -267164.6895 32134.6668 67.0351 0.0000 7352.7069 -224897.6798 63.7665 -232250.3867 -224876.0143 63.9427 -139.6285 -98.7129 534851.6851 3.4803 3.4092 PRESSURE: 6280 -47.2985 -152.798 -63.5495 -149.315 -162.421 40.86 -90.9833 66.0044 -19.9816 GPRESSURE: 6280 0.159831 -136.191 -80.6767 -186.753 -115.056 73.9924 -86.6121 98.5963 16.5937 PRESSAVG: 6280 37.7349 -45.3511 -55.1781 -30.2759 -68.2257 -45.7322 -107.28 -16.1772 44.0812 GPRESSAVG: 6280 34.2011 -41.9867 -59.5105 -29.4656 -63.5244 -45.2071 -102.061 -11.6425 42.8264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6280 CPU: 16.8563, 0.00252641/step Wall: 16.8563, 0.00252641/step, 0.00022457 hours remaining, 205.406250 MB of memory in use. ENERGY: 6280 241.4081 772.5276 1641.3157 31.6756 -267355.7234 32281.7409 64.3754 0.0000 7429.5428 -224893.1373 64.4328 -232322.6802 -224870.9282 64.0382 -76.5669 -32.7674 534679.8716 4.5301 4.5010 PRESSURE: 6320 -121.898 31.4166 -82.641 34.3303 -36.7273 76.227 -65.3263 65.7132 -184.112 GPRESSURE: 6320 -74.7761 36.2309 -69.4219 26.9127 -17.5066 77.0354 -74.8059 48.2835 -123.277 PRESSAVG: 6320 21.4062 -25.4796 -91.2257 -21.9294 8.72798 58.1173 -96.6293 69.7731 -43.8238 GPRESSAVG: 6320 21.5243 -27.0012 -85.6595 -23.3195 5.19989 56.2088 -98.4376 66.8567 -41.1022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6320 CPU: 16.9579, 0.00254132/step Wall: 16.9579, 0.00254132/step, 0.000197658 hours remaining, 205.406250 MB of memory in use. ENERGY: 6320 239.0161 784.7499 1632.8784 35.8075 -267263.1094 32225.1664 63.2227 0.0000 7401.6992 -224880.5693 64.1914 -232282.2684 -224857.2071 64.2766 -114.2456 -71.8531 534947.7080 -4.5632 -4.7927 PRESSURE: 6360 -77.0063 -91.5875 -102.067 -88.8497 -43.3598 114.203 -58.7663 59.1404 -61.6222 GPRESSURE: 6360 -23.481 -57.3932 -130.795 -111.357 -19.5615 88.3053 -56.4677 95.6356 -8.31714 PRESSAVG: 6360 58.9635 -57.2969 -72.1945 -54.0143 -60.0846 61.8474 -39.2428 24.5895 21.7509 GPRESSAVG: 6360 61.1728 -59.8943 -76.7268 -49.4628 -59.8276 64.7082 -39.4805 22.7927 19.6621 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6360 CPU: 17.0597, 0.00254311/step Wall: 17.0597, 0.00254311/step, 0.000169541 hours remaining, 205.406250 MB of memory in use. ENERGY: 6360 241.3482 775.5984 1633.2599 31.4404 -267332.7313 32284.1644 69.4085 0.0000 7439.0377 -224858.4738 64.5152 -232297.5114 -224834.7139 64.1865 -60.6628 -17.1199 534701.5084 6.8766 7.0024 PRESSURE: 6400 -65.1111 10.3951 19.6237 42.3984 -127.947 40.8077 62.096 -3.46775 -145.672 GPRESSURE: 6400 -15.7192 21.8269 17.9711 79.5916 -109.592 16.5987 97.8234 7.69326 -85.9724 PRESSAVG: 6400 -6.87718 -45.1854 -90.4297 -22.6746 32.0416 86.7681 -46.9901 34.4666 -15.023 GPRESSAVG: 6400 -6.6266 -42.9311 -86.1934 -23.201 32.9022 84.2198 -50.9124 37.2753 -15.7983 TIMING: 6400 CPU: 17.1616, 0.00254831/step Wall: 17.1616, 0.00254831/step, 0.000141573 hours remaining, 205.406250 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: 6400 246.7269 775.6883 1635.8976 34.1865 -267213.7732 32223.5170 69.2509 0.0000 7384.0782 -224844.4277 64.0386 -232228.5060 -224820.3800 64.2293 -112.9099 -70.4277 534803.3024 3.3805 3.4924 PRESSURE: 6440 -73.5035 -21.5443 -64.7358 36.4674 -6.3586 35.8776 -23.4376 -1.31063 -25.5094 GPRESSURE: 6440 -29.5001 -30.2893 -54.7784 74.6803 42.7369 61.6349 -9.44436 -6.87872 13.3343 PRESSAVG: 6440 13.2425 -39.2476 -37.1534 -0.952746 -29.2901 55.8194 9.84256 17.7275 8.53393 GPRESSAVG: 6440 13.3076 -36.9105 -38.1689 -6.19573 -30.4365 54.3189 9.42602 18.5793 9.55004 TIMING: 6440 CPU: 17.2635, 0.00254828/step Wall: 17.2635, 0.00254828/step, 0.000113257 hours remaining, 205.406250 MB of memory in use. ENERGY: 6440 242.0658 773.9351 1643.0986 37.9214 -267388.7968 32380.6704 64.7885 0.0000 7406.2946 -224840.0224 64.2312 -232246.3170 -224817.8064 64.4484 -35.1238 8.8570 534578.8184 -2.5045 -2.5263 PRESSURE: 6480 -176.975 -39.1131 9.67458 42.0775 -123.337 105.619 13.7816 83.4501 -133.949 GPRESSURE: 6480 -159.558 -67.6086 0.0585867 55.1654 -75.1408 129.818 65.8045 47.6053 -65.9765 PRESSAVG: 6480 -44.4681 -30.7161 -30.7599 43.6948 52.4718 18.3627 -5.87123 -11.559 8.98097 GPRESSAVG: 6480 -47.6743 -32.7856 -31.9167 45.8316 54.145 22.7268 -1.98388 -14.5996 10.506 TIMING: 6480 CPU: 17.3653, 0.0025445/step Wall: 17.3653, 0.0025445/step, 8.48166e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 6480 241.9475 771.7219 1642.9331 36.5344 -267144.1402 32130.2145 65.1698 0.0000 7416.9434 -224838.6756 64.3236 -232255.6190 -224816.7577 64.5219 -144.7537 -100.2250 534634.7292 5.6616 5.6589 PRESSURE: 6520 -15.473 -12.856 -100.381 55.6898 -145.663 0.770421 -126.886 -18.4017 -128.547 GPRESSURE: 6520 24.3131 11.0672 -132.898 60.286 -112.238 19.9678 -123.078 -25.153 -67.5141 PRESSAVG: 6520 53.7958 -65.2979 -73.9272 9.87499 -57.4311 31.7966 -87.0004 11.3163 -12.0068 GPRESSAVG: 6520 56.4469 -65.4212 -77.8495 8.7942 -58.8487 27.8751 -91.1384 13.819 -12.866 TIMING: 6520 CPU: 17.4672, 0.00254822/step Wall: 17.4672, 0.00254822/step, 5.66271e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 6520 234.5521 759.7525 1634.2124 33.0772 -267236.0174 32218.5992 67.4108 0.0000 7456.8038 -224831.6094 64.6693 -232288.4132 -224808.7863 64.4765 -96.5609 -51.8131 534901.8432 -5.2140 -5.0893 PRESSURE: 6560 -96.4626 -41.3922 -44.267 3.95468 -86.8059 34.6503 -64.5409 37.4638 -96.5769 GPRESSURE: 6560 -42.459 -37.0096 -26.5957 17.3565 -48.3434 14.9168 -96.0212 61.7932 -56.1727 PRESSAVG: 6560 22.3883 6.95613 -73.9568 61.5184 24.6972 58.4575 -107.708 49.7244 -34.7299 GPRESSAVG: 6560 21.6617 6.21156 -73.4211 64.1988 22.327 59.3387 -102.926 50.0659 -32.0859 TIMING: 6560 CPU: 17.5692, 0.00255048/step Wall: 17.5692, 0.00255048/step, 2.83387e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 6560 253.1027 769.4368 1651.8062 34.1973 -267389.5185 32341.9934 71.1237 0.0000 7439.8374 -224828.0209 64.5221 -232267.8583 -224805.3386 64.5486 -93.2818 -48.9917 534720.5849 4.1185 3.9676 PRESSURE: 6600 10.872 -25.6963 -63.2859 3.73137 57.0148 64.3189 -83.5123 86.8283 -21.7442 GPRESSURE: 6600 63.6009 -30.873 -17.4512 58.1937 90.3243 69.1641 -144.95 66.3552 16.806 PRESSAVG: 6600 32.5738 6.58791 -30.3121 38.923 -42.7952 -1.14382 -50.2876 14.9504 -7.36425 GPRESSAVG: 6600 33.5539 8.29034 -25.0926 36.3894 -38.5758 -6.61366 -56.0652 16.4758 -12.9385 TIMING: 6600 CPU: 17.671, 0.00254339/step Wall: 17.671, 0.00254338/step, 0 hours remaining, 205.406250 MB of memory in use. ENERGY: 6600 243.0054 776.3320 1648.3914 33.1063 -267545.6124 32502.2898 68.9708 0.0000 7453.6192 -224819.8976 64.6417 -232273.5168 -224797.7572 64.5900 15.3809 56.9104 534434.2890 -5.8619 -5.9868 TCL: Setting parameter langevintemp to 70 TCL: Setting parameter langevinpistontemp to 70 TCL: Running for 600 steps PRESSURE: 6600 10.9252 -25.0693 -64.1904 4.35832 58.4887 62.5918 -84.4167 85.1007 -23.3899 GPRESSURE: 6600 63.7176 -30.7846 -17.4515 58.282 90.3117 69.0811 -144.95 66.2717 16.6754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 6600 243.0054 776.3320 1648.3914 33.1063 -267545.6121 32502.2897 68.9708 0.0000 7453.3845 -224820.1321 64.6396 -232273.5166 -224797.7946 64.6396 15.3413 56.9016 534434.2890 15.3413 56.9016 PRESSURE: 6640 -51.7722 -26.0621 -145.7 -13.7279 -100.594 -38.0813 -126.851 -38.3232 -87.4903 GPRESSURE: 6640 -22.4729 2.38393 -154.318 -20.8855 -46.0973 -37.3499 -122.216 -66.8766 -46.239 PRESSAVG: 6640 -25.6163 2.851 -82.2858 21.0174 11.597 51.6661 -86.4486 61.441 24.1843 GPRESSAVG: 6640 -24.2114 5.09146 -88.5203 20.6314 9.36026 52.4033 -85.2059 60.7012 25.2105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6640 CPU: 17.7787, 0.00254907/step Wall: 17.7787, 0.00254907/step, 0.000396522 hours remaining, 205.406250 MB of memory in use. ENERGY: 6640 244.7396 782.9800 1637.2081 34.3232 -267373.7995 32312.0698 64.4461 0.0000 7494.5889 -224803.4438 64.9970 -232298.0327 -224780.7588 64.7963 -79.9523 -38.2697 534537.5335 3.3883 3.4531 PRESSURE: 6680 -30.6525 16.2325 -115.961 7.24675 96.4708 125.345 -71.8352 87.6785 -65.8599 GPRESSURE: 6680 19.3804 -6.28129 -142.957 40.9672 140.629 154.997 -31.6492 43.3394 -36.64 PRESSAVG: 6680 16.4074 14.3505 -72.0883 19.0102 -2.31614 25.9945 -39.4249 8.24389 -27.2895 GPRESSAVG: 6680 16.665 15.417 -71.0404 17.2123 -3.28774 28.3353 -33.9222 -0.732397 -26.4063 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6680 CPU: 17.8799, 0.00253073/step Wall: 17.8799, 0.00253073/step, 0.00036555 hours remaining, 205.406250 MB of memory in use. ENERGY: 6680 231.2187 780.1193 1638.6229 36.3707 -267364.3564 32338.3580 61.6619 0.0000 7474.8721 -224803.1327 64.8260 -232278.0048 -224780.1478 64.8352 -0.0138 41.1232 534491.2879 -4.3994 -4.3430 PRESSURE: 6720 -100.211 23.7714 -95.4169 -21.0672 -52.4319 46.9021 -63.8406 -15.3804 -54.6052 GPRESSURE: 6720 -55.6201 74.9623 -101.103 13.1887 -15.2061 1.63666 -31.4086 31.3708 -17.2419 PRESSAVG: 6720 82.4788 -9.62965 -52.8528 -40.9212 -26.9932 62.3281 -13.6931 13.9615 -51.9449 GPRESSAVG: 6720 81.2459 -12.4537 -52.6537 -36.3004 -26.4099 64.7949 -14.4818 20.0874 -51.8022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6720 CPU: 17.9819, 0.00255051/step Wall: 17.9819, 0.00255051/step, 0.000340068 hours remaining, 205.406250 MB of memory in use. ENERGY: 6720 253.5839 774.8972 1638.6600 32.0086 -267331.1782 32294.7755 62.5442 0.0000 7453.9992 -224820.7094 64.6449 -232274.7087 -224797.6217 64.7369 -69.0827 -29.3560 534784.2283 1.1802 1.0113 PRESSURE: 6760 139.847 -28.5251 -52.28 -85.5031 -67.6619 -3.97903 -29.5877 -61.4966 -136.485 GPRESSURE: 6760 169.72 -42.843 -92.1174 -114.794 -16.7776 46.0894 -10.579 -116.995 -100.033 PRESSAVG: 6760 51.2071 -30.2422 -78.7493 -85.5393 -23.0709 73.3289 -52.7938 10.8857 -17.2556 GPRESSAVG: 6760 50.1352 -36.0978 -76.0524 -82.4056 -23.0854 69.1416 -53.0656 8.39768 -15.612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6760 CPU: 18.0833, 0.00253385/step Wall: 18.0833, 0.00253385/step, 0.000309693 hours remaining, 205.406250 MB of memory in use. ENERGY: 6760 231.3307 768.0855 1631.3499 32.7035 -267272.3288 32239.3730 65.2452 0.0000 7493.2314 -224811.0096 64.9852 -232304.2410 -224788.4908 64.8363 -21.4334 17.6364 534547.3538 3.6269 3.8126 PRESSURE: 6800 -175.928 -34.5436 92.9381 -64.0803 -36.2897 75.351 84.4999 15.753 -88.5896 GPRESSURE: 6800 -119.11 -22.2255 96.5364 -39.1403 -10.8863 47.8872 83.2165 26.472 -44.4198 PRESSAVG: 6800 53.7634 10.071 -52.3877 -36.6178 24.0937 62.0064 -42.8832 -0.708958 -61.0299 GPRESSAVG: 6800 57.2406 10.7139 -52.4086 -40.8373 24.5236 63.6086 -42.7359 3.27886 -65.313 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6800 CPU: 18.1846, 0.00253345/step Wall: 18.1846, 0.00253345/step, 0.000281494 hours remaining, 205.406250 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: 6800 245.7021 788.1558 1634.0557 33.8394 -267184.7548 32140.7119 67.0591 0.0000 7484.2963 -224790.9346 64.9077 -232275.2308 -224766.9033 65.0057 -100.2690 -58.1388 534750.8165 5.6091 5.4837 PRESSURE: 6840 54.1992 33.4945 48.2382 55.8845 -151.605 61.2743 34.767 63.9107 12.1719 GPRESSURE: 6840 89.3567 48.5892 32.222 50.6807 -109.369 84.0258 52.8914 48.8145 66.2779 PRESSAVG: 6840 4.7477 -29.3273 50.2954 -26.765 -42.244 59.1703 37.1375 34.0892 29.2369 GPRESSAVG: 6840 2.85697 -22.6119 49.041 -29.4898 -42.5361 56.9181 32.6367 34.0849 31.525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6840 CPU: 18.2858, 0.00253032/step Wall: 18.2858, 0.00253032/step, 0.000253032 hours remaining, 205.406250 MB of memory in use. ENERGY: 6840 257.0046 776.7378 1636.4738 35.1442 -267208.8072 32213.1243 65.2166 0.0000 7475.7159 -224749.3899 64.8333 -232225.1059 -224727.5132 64.9738 -28.4113 15.4220 534599.9684 -2.7531 -2.7180 PRESSURE: 6880 -136.23 -3.54318 -22.6775 26.5269 -65.0666 38.0441 -12.2859 59.4317 -132.128 GPRESSURE: 6880 -95.4581 18.9118 -41.2024 24.435 -17.5779 63.4222 36.2981 16.1007 -99.5988 PRESSAVG: 6880 67.7444 -21.6047 10.6054 9.41842 -0.461684 -8.41792 11.2902 7.4175 -40.0824 GPRESSAVG: 6880 67.3862 -28.1018 7.74379 12.6563 -1.41684 -4.86616 17.7741 7.4869 -39.3903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6880 CPU: 18.387, 0.00252841/step Wall: 18.387, 0.00252841/step, 0.000224748 hours remaining, 205.406250 MB of memory in use. ENERGY: 6880 250.6994 765.2899 1628.2045 32.8670 -267138.4051 32125.5160 66.2233 0.0000 7531.0228 -224738.5822 65.3129 -232269.6050 -224714.5973 65.1114 -111.1414 -70.8782 534844.9343 9.0668 8.8597 PRESSURE: 6920 30.565 -80.0227 -32.5234 -91.1337 -161.409 131.34 -47.326 153.459 -217.148 GPRESSURE: 6920 58.9988 -55.743 -22.0285 -89.9313 -100.051 114.333 -48.584 149.188 -176.946 PRESSAVG: 6920 66.4679 -45.8061 10.3704 -35.4434 -28.8979 130.99 14.1495 151.197 -38.5579 GPRESSAVG: 6920 66.8147 -43.018 11.7355 -37.2162 -27.5881 129.423 13.8836 149.696 -40.1175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6920 CPU: 18.4886, 0.00253945/step Wall: 18.4886, 0.00253945/step, 0.000197512 hours remaining, 205.406250 MB of memory in use. ENERGY: 6920 238.3646 764.0409 1652.3600 32.8782 -267213.4188 32189.8528 72.5747 0.0000 7534.0165 -224729.3311 65.3389 -232263.3476 -224705.7869 65.4373 -115.9971 -72.6660 534982.8016 -0.3293 -0.2970 PRESSURE: 6960 -157.527 1.70055 -121.393 7.61389 -158.885 96.0895 -156.228 117.63 -132.369 GPRESSURE: 6960 -98.7981 12.645 -91.4706 1.98832 -118.551 69.0328 -178.284 161.327 -105.413 PRESSAVG: 6960 93.7375 -5.02533 -57.231 -12.8472 -32.6221 34.1929 -87.2832 60.5717 -55.3463 GPRESSAVG: 6960 93.1747 -2.24748 -56.6199 -11.6539 -32.208 39.2389 -90.3566 61.0693 -55.1186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6960 CPU: 18.59, 0.00253615/step Wall: 18.59, 0.00253615/step, 0.000169077 hours remaining, 205.406250 MB of memory in use. ENERGY: 6960 257.3302 770.6243 1654.7925 34.9469 -267228.7498 32181.4481 72.8147 0.0000 7531.1524 -224725.6407 65.3141 -232256.7931 -224700.8995 65.2651 -149.5938 -107.5872 534955.7334 1.9230 1.9494 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.024 seconds, 205.406 MB of memory in use PRESSURE: 7000 -22.6559 -36.8219 -25.9985 -4.926 -124.691 60.1128 -49.7299 67.4295 -33.0459 GPRESSURE: 7000 27.9592 -58.7064 -17.7227 -39.0058 -92.9652 21.0101 -47.7098 59.8005 12.3934 PRESSAVG: 7000 3.85667 -12.9369 -95.4413 6.38364 -36.9726 94.8426 -126.911 111.659 5.16708 GPRESSAVG: 7000 4.07271 -15.1258 -90.0548 3.82036 -37.935 91.3973 -130.008 110.965 5.93465 TIMING: 7000 CPU: 18.7175, 0.00318781/step Wall: 18.7175, 0.00318781/step, 0.0001771 hours remaining, 205.406250 MB of memory in use. ENERGY: 7000 243.7799 773.1606 1648.4968 34.8656 -267450.2187 32383.6618 70.0241 0.0000 7587.1406 -224709.0894 65.7996 -232296.2300 -224685.6691 65.3475 -60.1309 -17.5375 534717.7233 -9.3163 -9.3092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7040 8.4227 33.8595 -187.628 53.6753 -131.434 197.059 -173.38 162.853 86.8596 GPRESSURE: 7040 26.5732 79.6223 -203.749 9.22862 -81.5224 163.208 -131.495 155.248 147.228 PRESSAVG: 7040 68.62 -19.2318 -101.636 10.056 -66.9681 78.7329 -100.306 61.9421 2.32939 GPRESSAVG: 7040 69.1157 -24.2069 -105.542 10.7996 -68.0956 76.9775 -96.0966 58.7796 2.74755 TIMING: 7040 CPU: 18.825, 0.0026871/step Wall: 18.825, 0.00268711/step, 0.000119427 hours remaining, 205.406250 MB of memory in use. ENERGY: 7040 238.5127 768.4686 1645.4339 37.0243 -267409.8501 32412.5743 66.0143 0.0000 7543.3520 -224698.4700 65.4199 -232241.8220 -224675.5367 65.3926 -12.0507 30.7597 534708.1128 1.3271 1.2559 PRESSURE: 7080 -22.151 -14.8625 -20.5458 -11.5179 -64.4073 27.8043 -53.433 -21.9696 -147.152 GPRESSURE: 7080 43.9341 -42.2111 -15.9757 2.97742 -19.3807 -8.63214 -50.6872 -38.5023 -127.124 PRESSAVG: 7080 54.2132 7.02361 -25.5946 13.8468 -25.8478 78.8048 -33.1163 40.2049 -23.4182 GPRESSAVG: 7080 52.4931 11.6763 -25.0803 10.597 -23.1127 77.0743 -35.5179 43.9989 -24.1312 TIMING: 7080 CPU: 18.9268, 0.00254597/step Wall: 18.9268, 0.00254597/step, 8.48657e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 7080 239.3361 772.7320 1636.6758 35.2621 -267272.7370 32278.3897 65.7766 0.0000 7562.8524 -224681.7123 65.5890 -232244.5647 -224656.5338 65.5237 -77.9034 -34.1901 534649.2743 1.6490 1.7497 PRESSURE: 7120 98.3123 -45.3887 -35.8894 -53.8529 -91.1167 163.66 -96.294 95.7849 -24.4085 GPRESSURE: 7120 139.648 -6.07333 -37.5693 -24.7134 -58.7614 156.719 -93.4319 83.2493 24.0507 PRESSAVG: 7120 71.987 -18.8944 -20.8708 -19.8078 -28.1928 99.8239 -73.6706 34.197 -44.1302 GPRESSAVG: 7120 71.8538 -19.7103 -23.6225 -17.9216 -31.1842 102.15 -73.3054 35.4018 -41.4038 TIMING: 7120 CPU: 19.0288, 0.0025486/step Wall: 19.0288, 0.0025486/step, 5.66356e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 7120 233.5760 762.5802 1652.1425 34.0572 -267298.7495 32291.2415 67.8013 0.0000 7583.4344 -224673.9164 65.7675 -232257.3508 -224650.7090 65.7005 -5.7376 34.9791 534398.9044 -0.1120 -0.2447 PRESSURE: 7160 -82.31 -118.595 -99.0322 -169.444 5.12638 65.4071 -108.531 0.354315 -74.1615 GPRESSURE: 7160 -21.4962 -117.603 -103.281 -177.184 29.0216 37.0265 -116.288 -12.207 -28.6031 PRESSAVG: 7160 31.0324 33.4852 -53.529 0.475475 -12.7474 134.706 -88.371 68.6295 -3.28388 GPRESSAVG: 7160 31.3145 28.9462 -50.9773 6.08577 -11.6633 135.077 -88.4406 68.3816 -4.67874 TIMING: 7160 CPU: 19.1303, 0.00253742/step Wall: 19.1303, 0.00253742/step, 2.81935e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 7160 248.1040 772.4161 1638.7443 36.9726 -267276.3756 32260.0772 69.5310 0.0000 7607.8105 -224642.7200 65.9789 -232250.5304 -224620.3150 65.7052 -50.4484 -7.0259 534633.7785 5.0004 4.9908 PRESSURE: 7200 2.93381 16.6811 -25.7242 10.3366 -106.324 178.752 17.5789 135.187 -80.8443 GPRESSURE: 7200 65.1479 21.6349 9.3877 -2.048 -62.6109 118.35 14.1406 158.761 -54.0932 PRESSAVG: 7200 15.5688 -67.1808 -36.8707 -94.1681 13.8383 59.1202 -18.2468 2.36395 -46.379 GPRESSAVG: 7200 16.3384 -61.2685 -31.4928 -98.996 15.5432 55.4035 -19.5177 3.0133 -48.3562 TIMING: 7200 CPU: 19.2314, 0.00252798/step Wall: 19.2314, 0.00252798/step, 0 hours remaining, 205.406250 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: 7200 233.8442 775.9506 1634.5854 36.4277 -267128.0394 32166.7674 66.1860 0.0000 7569.3482 -224644.9300 65.6453 -232214.2782 -224621.9463 65.7538 -61.4114 -17.1854 535032.8136 -5.6573 -5.4915 TCL: Setting parameter langevintemp to 71 TCL: Setting parameter langevinpistontemp to 71 TCL: Running for 600 steps PRESSURE: 7200 3.03431 18.6183 -24.7199 12.2739 -106.905 177.158 18.5836 133.593 -79.6489 GPRESSURE: 7200 65.0961 21.4983 9.39575 -2.18458 -62.4615 118.356 14.149 158.767 -54.2907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200 233.8442 775.9506 1634.5854 36.4277 -267128.0395 32166.7674 66.1860 0.0000 7569.1090 -224645.1693 65.6432 -232214.2783 -224621.9939 65.6432 -61.1734 -17.2187 535032.8136 -61.1734 -17.2187 PRESSURE: 7240 -9.97169 5.32008 -38.543 10.824 -116.51 39.3667 -7.70588 13.7903 -101.792 GPRESSURE: 7240 5.29264 19.3875 -74.2913 23.1256 -58.7287 31.5624 3.91725 18.7507 -48.6788 PRESSAVG: 7240 43.1125 20.6999 -73.1691 23.8825 -26.1291 111.131 -32.9114 81.3413 -13.2086 GPRESSAVG: 7240 43.3682 18.5758 -76.2625 24.3295 -26.7351 116.901 -31.3339 76.7484 -12.9855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7240 CPU: 19.3385, 0.0025372/step Wall: 19.3385, 0.0025372/step, 0.000394675 hours remaining, 205.406250 MB of memory in use. ENERGY: 7240 242.0441 786.6085 1632.6025 33.5528 -267225.5004 32210.6484 67.0039 0.0000 7623.1909 -224629.8492 66.1123 -232253.0401 -224607.4090 65.7763 -76.0911 -34.0383 535000.6811 1.2583 1.2159 PRESSURE: 7280 9.09053 0.296512 62.7882 -0.904857 67.5494 83.947 105.912 53.9664 86.66 GPRESSURE: 7280 71.4141 8.53272 82.4231 14.4031 92.6644 102.579 93.005 91.9801 126.132 PRESSAVG: 7280 32.6176 26.8914 -45.1851 29.7886 3.75378 92.1539 -15.4881 63.9718 -17.3058 GPRESSAVG: 7280 32.7857 30.6948 -47.742 29.254 2.84484 93.5407 -16.8421 63.461 -16.9034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7280 CPU: 19.4399, 0.00253518/step Wall: 19.4399, 0.00253518/step, 0.000366193 hours remaining, 205.406250 MB of memory in use. ENERGY: 7280 245.7209 806.6903 1637.6768 33.8256 -267514.6513 32511.4868 65.8782 0.0000 7614.9139 -224598.4588 66.0405 -232213.3727 -224573.5443 66.0639 54.4333 96.7370 534682.0689 6.3552 6.2424 PRESSURE: 7320 -102.085 10.5983 -129.131 -0.783747 -169.354 90.4079 -108.104 61.4861 -93.1443 GPRESSURE: 7320 -79.5111 1.26803 -91.6128 -1.66995 -135.649 26.5041 -144.48 94.9017 -21.6376 PRESSAVG: 7320 -27.5665 36.6245 -39.4707 25.457 19.8502 120.768 -3.56236 89.6953 17.1327 GPRESSAVG: 7320 -29.9477 29.8746 -40.9466 30.4923 22.3709 116.114 -2.76853 92.6681 15.9539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7320 CPU: 19.5409, 0.00252635/step Wall: 19.5409, 0.00252635/step, 0.000336847 hours remaining, 205.406250 MB of memory in use. ENERGY: 7320 239.5520 774.7527 1644.9364 36.0127 -267209.0098 32232.8346 66.7150 0.0000 7623.4074 -224590.7991 66.1141 -232214.2065 -224566.8900 66.1002 -121.5276 -78.9326 534923.6190 3.1388 2.7924 PRESSURE: 7360 -105.749 11.6662 -34.3292 18.0061 -68.5491 108.712 -61.0976 65.3432 -103.543 GPRESSURE: 7360 -59.7243 5.54044 -60.9988 13.3427 -50.2647 96.7862 -107.287 72.5703 -36.838 PRESSAVG: 7360 -59.3616 4.10188 -93.5012 -1.72651 57.0074 107.246 -100.317 71.8572 44.2784 GPRESSAVG: 7360 -55.0263 9.67698 -93.6989 -2.64641 53.1966 105.973 -98.0002 77.7435 44.0503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7360 CPU: 19.6425, 0.00253945/step Wall: 19.6425, 0.00253945/step, 0.000310377 hours remaining, 205.406250 MB of memory in use. ENERGY: 7360 244.5535 778.9993 1645.1014 39.5754 -267102.0044 32122.6865 64.9399 0.0000 7639.8680 -224566.2804 66.2569 -232206.1484 -224543.3234 66.1783 -92.6139 -48.9423 534576.7303 13.9747 14.0735 PRESSURE: 7400 -186.169 -40.8851 10.257 5.03195 -5.03013 22.6718 -10.6113 5.1412 3.16427 GPRESSURE: 7400 -156.73 -10.7803 36.7407 -17.3691 30.0551 62.6579 -34.8611 -20.9036 63.8216 PRESSAVG: 7400 42.9386 -6.46608 -36.5276 23.606 -14.8862 60.395 -61.2333 30.1767 -57.1695 GPRESSAVG: 7400 42.9498 -3.4845 -32.7053 19.3065 -16.2948 64.9603 -66.7909 23.2733 -56.4312 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7400 CPU: 19.7441, 0.00254068/step Wall: 19.7441, 0.00254068/step, 0.000282298 hours remaining, 205.406250 MB of memory in use. ENERGY: 7400 239.1398 792.1946 1644.4336 30.7578 -267024.9909 32087.7093 66.3719 0.0000 7619.2614 -224545.1225 66.0782 -232164.3839 -224519.7713 66.1707 -62.6783 -20.9512 534451.1397 -9.7057 -9.9254 PRESSURE: 7440 -49.9935 59.4887 -43.8507 103.04 -171.148 95.3171 -57.2724 100.368 -218.499 GPRESSURE: 7440 -2.18697 88.8096 -41.8021 87.1712 -149.951 81.227 -79.7238 149.55 -164.895 PRESSAVG: 7440 -0.170629 12.4299 -31.9486 58.1195 -38.827 67.2892 -46.7484 63.188 37.9518 GPRESSAVG: 7440 -3.89834 7.17625 -36.0035 63.1286 -36.3905 64.8811 -42.4763 63.3471 39.3839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7440 CPU: 19.846, 0.00254657/step Wall: 19.846, 0.00254657/step, 0.000254657 hours remaining, 205.406250 MB of memory in use. ENERGY: 7440 255.7960 767.0282 1639.3436 34.7133 -267082.2056 32125.6717 71.6692 0.0000 7679.7476 -224508.2359 66.6028 -232187.9835 -224483.9749 66.3376 -146.5468 -105.6776 534929.4575 -0.3486 -0.3016 PRESSURE: 7480 45.6779 -22.3776 -27.3344 1.91972 -133.651 12.5097 -24.1646 25.8547 -58.6136 GPRESSURE: 7480 74.1113 -82.1174 32.9014 -1.93146 -80.3294 16.2936 -40.2383 55.122 -8.92306 PRESSAVG: 7480 104.072 33.0918 -51.9713 61.5011 -18.9867 18.2704 -56.9578 27.0576 -56.218 GPRESSAVG: 7480 105.441 34.0954 -49.8704 57.4238 -21.1044 16.6886 -62.0008 29.6052 -55.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7480 CPU: 19.9479, 0.00254794/step Wall: 19.9479, 0.00254794/step, 0.000226484 hours remaining, 205.406250 MB of memory in use. ENERGY: 7480 252.6782 765.6998 1636.1182 34.0463 -267208.8994 32281.9655 71.1939 0.0000 7685.6138 -224481.5836 66.6536 -232167.1974 -224457.5891 66.6661 -48.8621 -5.0471 534718.4336 9.6223 9.6921 PRESSURE: 7520 -39.9709 -16.0326 -87.1537 -3.46667 -31.7526 -29.2062 -116.833 8.47328 -66.8817 GPRESSURE: 7520 14.8005 -48.1977 -96.8627 49.8449 -9.88213 4.90773 -92.3165 1.83914 -14.3221 PRESSAVG: 7520 43.59 -5.42387 -27.7926 10.102 -0.0946333 43.1429 -38.719 69.5726 -22.2189 GPRESSAVG: 7520 41.1337 -7.63941 -28.5834 11.4076 3.85916 41.8462 -31.4616 67.6103 -24.247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7520 CPU: 20.0498, 0.00254636/step Wall: 20.0498, 0.00254636/step, 0.00019805 hours remaining, 205.406250 MB of memory in use. ENERGY: 7520 252.9971 781.1837 1645.5989 41.6157 -267231.6135 32315.4428 70.0191 0.0000 7673.8093 -224450.9470 66.5513 -232124.7562 -224426.5256 66.7677 -46.2017 -3.1346 534757.4026 7.0921 6.9153 PRESSURE: 7560 -146.485 -92.9673 -105.278 -84.5646 -156.825 73.7102 -156.909 87.7094 -141.883 GPRESSURE: 7560 -98.8566 -36.4066 -91.6646 -123.693 -132.142 88.9386 -133.205 107.941 -89.9777 PRESSAVG: 7560 34.6231 -31.2612 -31.1271 -17.6149 -32.6488 61.8054 -73.4682 90.2559 -6.9147 GPRESSAVG: 7560 35.579 -29.0891 -31.1817 -14.0652 -34.2115 66.6068 -75.8041 92.4911 -6.18831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7560 CPU: 20.1517, 0.00254905/step Wall: 20.1517, 0.00254905/step, 0.000169937 hours remaining, 205.406250 MB of memory in use. ENERGY: 7560 244.1190 775.0601 1644.1282 34.3458 -266958.0558 32049.6097 69.2595 0.0000 7690.4239 -224451.1097 66.6953 -232141.5336 -224427.2384 66.7201 -148.3977 -106.9921 535125.0694 -1.6468 -1.6069 PRESSURE: 7600 82.6883 -26.0197 -38.9146 -1.90578 -151.118 153.969 -69.8976 136.029 -0.450646 GPRESSURE: 7600 135.197 8.20354 -106.739 -6.73191 -127.318 119.106 -71.4923 178.424 50.7766 PRESSAVG: 7600 63.4574 -22.9975 -72.2104 -11.5649 -45.6358 103.694 -113.718 103.245 -12.5658 GPRESSAVG: 7600 61.8238 -22.2466 -72.5021 -17.152 -42.7775 101.939 -112.311 100.78 -13.311 TIMING: 7600 CPU: 20.2534, 0.00254154/step Wall: 20.2534, 0.00254154/step, 0.000141197 hours remaining, 205.406250 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: 7600 234.3429 790.5659 1641.8052 37.6741 -267130.2497 32220.5674 66.9478 0.0000 7696.5166 -224441.8300 66.7482 -232138.3465 -224417.5075 66.7806 -22.9601 19.5519 535024.9125 1.7519 1.9118 PRESSURE: 7640 -171.233 26.5055 -68.1933 63.3539 -97.5258 68.3986 -85.5314 1.83475 -104.624 GPRESSURE: 7640 -132.179 71.1307 -56.362 2.32198 -77.0791 54.9589 -86.3254 38.9593 -45.0187 PRESSAVG: 7640 39.0583 43.7328 -45.1258 77.705 -49.5405 88.8737 -71.1576 48.2825 6.40374 GPRESSAVG: 7640 40.2099 44.4187 -47.4976 81.8883 -51.7324 88.8423 -71.0685 51.3962 7.37776 TIMING: 7640 CPU: 20.3552, 0.00254455/step Wall: 20.3552, 0.00254455/step, 0.000113091 hours remaining, 205.406250 MB of memory in use. ENERGY: 7640 238.0767 800.4821 1650.5997 37.0013 -266999.1566 32091.7581 62.7928 0.0000 7695.6007 -224422.8452 66.7402 -232118.4459 -224400.5831 66.8353 -124.4612 -84.7590 535230.9926 -1.3595 -1.3816 PRESSURE: 7680 -82.2258 73.4864 -13.1097 82.5343 -7.52004 81.9096 -23.1367 -23.8482 -167.929 GPRESSURE: 7680 -43.8762 48.5339 2.09103 57.7063 32.7289 129.628 -73.6058 -86.0524 -121.407 PRESSAVG: 7680 78.789 17.4737 -29.428 46.8364 -22.6352 102.209 -44.7831 13.9134 -54.8548 GPRESSAVG: 7680 81.9236 19.2668 -30.3024 42.9258 -25.8369 101.237 -47.9983 12.7407 -55.371 TIMING: 7680 CPU: 20.4564, 0.00253146/step Wall: 20.4564, 0.00253146/step, 8.43821e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 7680 252.2646 791.2158 1642.1877 34.5912 -267255.5149 32312.5126 65.7338 0.0000 7760.8600 -224396.1491 67.3062 -232157.0091 -224372.2162 67.0704 -85.8915 -44.1849 535191.9161 0.4330 0.2386 PRESSURE: 7720 -27.7429 -0.875884 -21.8642 5.1469 -89.8415 91.6087 -26.6045 20.9821 -68.2486 GPRESSURE: 7720 31.3162 44.8907 -35.2761 -37.7515 -62.4468 113.627 -25.8652 37.8768 -17.6268 PRESSAVG: 7720 0.808144 25.486 -81.5333 30.9032 -1.7169 110.026 -81.5205 16.6598 15.4937 GPRESSAVG: 7720 -0.577522 21.6725 -76.1989 33.7946 0.473154 115.605 -83.3867 15.8228 15.5189 TIMING: 7720 CPU: 20.5582, 0.0025432/step Wall: 20.5582, 0.0025432/step, 5.65155e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 7720 246.1761 781.9873 1636.9815 36.5442 -267184.1543 32300.8348 67.4872 0.0000 7726.3693 -224387.7740 67.0071 -232114.1432 -224364.0963 67.1100 -61.9443 -16.2525 535400.5206 4.8616 5.1382 PRESSURE: 7760 60.054 121.663 -97.2884 140.676 166.982 131.517 -107.26 105.067 -89.3284 GPRESSURE: 7760 96.668 119.296 -136.928 142.063 212.846 125.527 -94.9191 98.8202 -45.0286 PRESSAVG: 7760 20.3477 32.1646 -22.6535 43.2378 38.101 91.3168 -36.7004 40.9779 -33.1166 GPRESSAVG: 7760 17.2003 34.1607 -25.2137 44.1336 41.4776 85.011 -36.7914 39.8513 -33.7481 TIMING: 7760 CPU: 20.6599, 0.00254398/step Wall: 20.6599, 0.00254398/step, 2.82665e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 7760 244.1113 776.3103 1636.0210 37.8606 -267377.1959 32461.2305 70.6188 0.0000 7774.9570 -224376.0865 67.4285 -232151.0435 -224349.2716 67.2328 45.9025 88.1616 534887.8111 8.4440 8.3100 PRESSURE: 7800 108.203 -10.2054 17.221 17.706 -97.5973 52.8036 24.6925 87.8649 31.8442 GPRESSURE: 7800 201.699 -21.4332 -8.47222 33.6264 -62.3662 71.4772 34.5281 74.9443 36.1197 PRESSAVG: 7800 -5.1938 33.1434 -44.5829 57.7881 -14.3487 106.959 -52.0203 114.54 32.0393 GPRESSAVG: 7800 -2.85085 35.2466 -47.6958 56.5396 -16.128 110.096 -50.3085 114.791 31.1339 TIMING: 7800 CPU: 20.7612, 0.00253142/step Wall: 20.7612, 0.00253142/step, 0 hours remaining, 205.406250 MB of memory in use. ENERGY: 7800 237.8767 774.0538 1647.5096 36.1036 -267234.8491 32352.9674 71.1443 0.0000 7772.0204 -224343.1734 67.4030 -232115.1938 -224317.3318 67.3112 14.1498 58.4843 534747.6729 4.1656 4.0517 TCL: Setting parameter langevintemp to 72 TCL: Setting parameter langevinpistontemp to 72 TCL: Running for 600 steps PRESSURE: 7800 108.097 -10.677 17.3641 17.234 -96.916 50.184 24.8355 85.2451 35.9419 GPRESSURE: 7800 201.735 -21.4049 -8.43146 33.6543 -62.1772 71.2444 34.5688 74.7112 36.3192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 7800 237.8767 774.0538 1647.5096 36.1036 -267234.8486 32352.9673 71.1443 0.0000 7771.7781 -224343.4153 67.4009 -232115.1933 -224319.3411 67.4009 15.7077 58.6255 534747.6729 15.7077 58.6255 PRESSURE: 7840 82.8747 -72.1559 -71.7826 -29.3167 94.5754 1.2646 -49.5147 36.5943 36.9213 GPRESSURE: 7840 116.879 -91.7637 -92.1078 -4.0689 135.607 -5.72843 -25.4444 18.5563 87.8432 PRESSAVG: 7840 59.6069 -32.5841 -48.1693 5.35848 -49.4526 9.76385 -34.826 51.761 12.2155 GPRESSAVG: 7840 60.1786 -37.5378 -47.3304 8.66922 -53.4247 6.29513 -34.8975 49.9152 14.6168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7840 CPU: 20.8683, 0.00253363/step Wall: 20.8683, 0.00253363/step, 0.000394121 hours remaining, 205.406250 MB of memory in use. ENERGY: 7840 245.9223 780.9658 1641.6980 34.4544 -267279.9061 32443.9899 62.7656 0.0000 7758.8552 -224311.2547 67.2888 -232070.1099 -224286.5811 67.2618 71.4571 113.4432 534534.5502 7.4566 7.1236 PRESSURE: 7880 -10.6378 57.8061 -27.8026 69.2258 -106.158 34.7325 53.1152 35.7333 -17.4063 GPRESSURE: 7880 56.81 33.3968 -11.8943 79.5392 -56.6408 3.7507 98.5832 70.505 -6.67365 PRESSAVG: 7880 71.2596 17.331 -82.8574 43.9889 -23.9213 56.5397 -24.8779 75.5848 -43.9501 GPRESSAVG: 7880 71.6592 20.2135 -82.3536 41.4442 -21.1882 60.7604 -21.8967 77.922 -46.6484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7880 CPU: 20.9708, 0.00256128/step Wall: 20.9708, 0.00256128/step, 0.000369962 hours remaining, 205.406250 MB of memory in use. ENERGY: 7880 242.0307 796.0572 1640.9689 34.9866 -267050.1052 32227.1106 60.7926 0.0000 7765.1844 -224282.9741 67.3437 -232048.1586 -224257.8180 67.4630 -44.7341 -2.1682 534681.5799 1.1294 1.2742 PRESSURE: 7920 111.939 11.474 -99.2262 -7.11887 75.3 0.135325 -43.6963 -27.7357 -88.9629 GPRESSURE: 7920 142.311 19.5219 -98.6735 7.79863 106.722 45.0701 -43.2958 -59.5727 -26.2052 PRESSAVG: 7920 86.349 -30.369 -77.41 -31.6271 -25.1683 -8.19476 -7.16964 -24.3686 -62.1077 GPRESSAVG: 7920 83.1849 -26.9101 -74.8691 -32.4037 -24.6326 -13.4552 -14.5904 -21.5615 -59.6717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7920 CPU: 21.0724, 0.00253986/step Wall: 21.0724, 0.00253986/step, 0.000338648 hours remaining, 205.406250 MB of memory in use. ENERGY: 7920 245.9849 796.9375 1639.6107 37.3276 -267176.9807 32294.4471 68.8560 0.0000 7831.3197 -224262.4972 67.9173 -232093.8168 -224238.3374 67.6450 32.7587 74.2761 534555.4807 -0.3090 -0.3732 PRESSURE: 7960 94.6985 -28.5706 -129.174 -35.1232 -47.5269 56.5923 -136.089 20.7427 -36.7568 GPRESSURE: 7960 132.492 -24.4559 -114.353 -28.3082 7.94166 63.3662 -147.146 7.75795 -5.53382 PRESSAVG: 7960 -33.8624 16.9415 -92.3927 6.3102 81.8047 69.8957 -68.0771 39.2315 -47.508 GPRESSAVG: 7960 -34.8013 12.0857 -93.4317 6.85285 83.5516 70.626 -65.1638 37.1107 -47.5894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7960 CPU: 21.1739, 0.00253782/step Wall: 21.1739, 0.00253782/step, 0.000310178 hours remaining, 205.406250 MB of memory in use. ENERGY: 7960 259.7219 788.8607 1643.1670 35.2115 -267198.1606 32312.1476 71.6644 0.0000 7878.7267 -224208.6609 68.3284 -232087.3876 -224184.4788 67.9872 3.4716 44.9667 534620.2829 0.1448 0.3870 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.065 seconds, 205.406 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8000 0.956398 104.794 25.6742 96.2973 13.0737 73.1192 -33.8338 47.4159 -131.55 GPRESSURE: 8000 40.9156 136.837 21.6232 60.2641 68.176 81.0676 -34.6362 36.4688 -99.0212 PRESSAVG: 8000 -21.9893 42.2448 -13.3394 37.6666 48.1475 123.907 -48.3764 92.3032 -10.3796 GPRESSAVG: 8000 -21.3262 39.9163 -20.9022 38.9607 49.5359 126.674 -43.1983 92.2507 -12.9279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8000 CPU: 21.3461, 0.00430481/step Wall: 21.3461, 0.00430481/step, 0.000478313 hours remaining, 205.406250 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: 8000 249.4829 785.0332 1639.8810 39.3433 -266909.9592 32155.2387 67.4196 0.0000 7795.6032 -224177.9575 67.6075 -231973.5606 -224153.8889 68.2167 -39.1733 3.3568 534918.5845 5.2595 5.0940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 PRESSURE: 8040 89.5226 -21.3085 91.609 -25.3559 140.302 101.663 10.8316 59.4998 -10.3395 GPRESSURE: 8040 124.903 -33.778 124.678 40.3793 182.406 105.288 -46.0542 66.8214 33.7401 PRESSAVG: 8040 12.0276 27.7131 34.9538 22.3796 52.5677 88.3215 -43.7381 54.3243 -73.7176 GPRESSAVG: 8040 12.6595 31.3507 37.958 25.483 49.07 86.6907 -44.6027 53.2414 -71.4843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8040 CPU: 21.4497, 0.00259201/step Wall: 21.4497, 0.00259201/step, 0.000259201 hours remaining, 205.406250 MB of memory in use. ENERGY: 8040 240.1464 797.9158 1632.3951 33.5844 -267062.5689 32285.0079 68.1169 0.0000 7854.2412 -224151.1612 68.1161 -232005.4024 -224127.3572 68.2130 73.1617 113.6830 534473.7906 -3.0408 -3.2516 PRESSURE: 8080 -52.8719 10.218 24.3427 32.3182 -79.3634 130.294 -58.9566 80.8807 -52.7284 GPRESSURE: 8080 -14.9581 10.3935 37.9736 25.6356 -47.5008 123.501 -64.2629 48.2693 6.77012 PRESSAVG: 8080 51.1696 30.4064 -27.7482 37.0569 -8.43509 100.266 -109.644 50.3633 -56.7596 GPRESSAVG: 8080 49.1849 26.3975 -22.059 35.9711 -6.15863 101.635 -113.369 53.1955 -57.0979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8080 CPU: 21.551, 0.00253175/step Wall: 21.551, 0.00253175/step, 0.000225045 hours remaining, 205.406250 MB of memory in use. ENERGY: 8080 242.8398 806.1879 1637.2808 35.3863 -266957.2561 32130.2228 68.3431 0.0000 7908.7342 -224128.2612 68.5886 -232036.9954 -224103.3415 68.4243 -61.6546 -18.5629 534962.4445 -4.6750 -4.6905 PRESSURE: 8120 -99.7337 32.0072 -167.609 53.0038 -29.5119 82.8522 -228.002 44.1241 -74.6726 GPRESSURE: 8120 -53.3481 39.2714 -152.481 36.4657 -3.00545 95.5093 -211.918 45.5291 -22.8074 PRESSAVG: 8120 -11.2102 5.54128 -7.48739 31.6803 17.1311 65.6159 -81.4486 19.4665 12.8362 GPRESSAVG: 8120 -9.06588 11.4376 -8.67082 26.3092 14.0886 62.5779 -79.105 21.0243 13.7275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8120 CPU: 21.6529, 0.00254696/step Wall: 21.6529, 0.00254696/step, 0.000198097 hours remaining, 205.406250 MB of memory in use. ENERGY: 8120 248.2826 763.6208 1648.4838 36.3404 -267046.7703 32239.9908 66.0406 0.0000 7923.1492 -224120.8621 68.7137 -232044.0113 -224096.7437 68.3727 -67.9728 -26.3870 534786.5337 6.2523 6.2500 PRESSURE: 8160 16.827 70.6621 107.341 72.5902 -23.1919 120.073 101.5 105.503 107.967 GPRESSURE: 8160 71.4742 36.0729 104.287 99.3175 10.3784 104.646 100.575 82.8909 144.511 PRESSAVG: 8160 6.16349 -6.94195 -69.3539 0.601825 -25.4704 84.1766 -95.0885 55.5142 33.8692 GPRESSAVG: 8160 6.72598 -7.52303 -69.3377 0.313955 -25.3111 87.5487 -92.2301 48.2551 32.9281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8160 CPU: 21.7546, 0.00254384/step Wall: 21.7546, 0.00254384/step, 0.000169589 hours remaining, 205.406250 MB of memory in use. ENERGY: 8160 242.1668 784.4445 1639.9984 32.3811 -267219.7503 32420.8220 68.0072 0.0000 7903.3716 -224128.5587 68.5421 -232031.9303 -224105.9305 68.6402 33.8673 75.4546 534443.7546 4.8541 4.7810 PRESSURE: 8200 -30.8853 -16.0747 -125.132 -23.9793 -36.126 96.2879 -79.3393 69.0987 -146.002 GPRESSURE: 8200 21.2688 34.8362 -154.358 8.67115 -8.54279 104.688 -79.0337 64.1653 -101.684 PRESSAVG: 8200 9.90702 49.1414 -38.6437 53.1807 -10.9287 117.228 -20.6074 102.044 9.06531 GPRESSAVG: 8200 9.83798 45.8709 -39.1846 54.8631 -11.8109 118.858 -23.1859 101.801 9.06054 TIMING: 8200 CPU: 21.8565, 0.00254686/step Wall: 21.8565, 0.00254686/step, 0.000141492 hours remaining, 205.406250 MB of memory in use. ENERGY: 8200 245.1435 800.3761 1640.9617 33.2816 -266901.2071 32103.9627 67.7807 0.0000 7859.7373 -224149.9636 68.1637 -232009.7009 -224124.4560 68.4290 -71.0043 -29.6527 534967.6199 2.6812 2.3625 PRESSURE: 8240 -46.3967 6.78084 -44.6655 14.0031 -33.3795 47.4723 0.488581 -2.14911 -119.425 GPRESSURE: 8240 -9.74494 37.3007 -104.083 28.6508 6.73315 3.9155 2.60534 6.05539 -71.406 PRESSAVG: 8240 56.9236 -32.3319 -60.1387 -38.8837 3.80209 94.5003 -11.98 52.7741 -43.6896 GPRESSAVG: 8240 55.7192 -30.0783 -59.1346 -40.2678 4.80909 90.482 -12.73 55.4204 -43.9458 TIMING: 8240 CPU: 21.9587, 0.00255507/step Wall: 21.9587, 0.00255507/step, 0.000113559 hours remaining, 205.406250 MB of memory in use. ENERGY: 8240 252.0115 794.8245 1642.9852 35.4061 -266909.2879 32129.4203 66.0093 0.0000 7841.1384 -224147.4928 68.0024 -231988.6312 -224123.2351 68.2897 -66.4003 -24.8059 534878.9457 5.6787 5.5275 PRESSURE: 8280 68.0505 -97.7695 -68.3306 -54.6274 79.3433 68.8764 -51.5842 18.9061 4.76811 GPRESSURE: 8280 113.042 -77.5684 -83.862 -84.882 128.188 85.3639 -35.3586 60.6386 42.8604 PRESSAVG: 8280 49.4008 -18.7675 -97.6374 7.27784 24.7363 73.4686 -68.1974 19.8143 -57.6791 GPRESSAVG: 8280 49.7567 -18.482 -100.218 8.64107 23.2382 73.2052 -66.7283 19.7835 -57.0356 TIMING: 8280 CPU: 22.0605, 0.00254541/step Wall: 22.0605, 0.00254541/step, 8.48469e-05 hours remaining, 205.406250 MB of memory in use. ENERGY: 8280 245.1205 802.1669 1644.9888 37.2801 -267085.4522 32246.4508 67.4800 0.0000 7899.2336 -224142.7315 68.5062 -232041.9651 -224117.0153 68.3578 50.7206 94.6966 534528.4948 5.4860 5.3198 LDB: ============= START OF LOAD BALANCING ============== 25.5815 LDB: ============== END OF LOAD BALANCING =============== 25.5817 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.5834 PRESSURE: 8320 1.95831 71.938 -31.1925 135.475 80.5103 68.1472 -54.5414 42.3626 82.4672 GPRESSURE: 8320 33.0317 83.7189 -24.5359 121.654 127.729 99.6305 -99.6602 44.02 126.459 PRESSAVG: 8320 -45.8295 -40.0074 -25.8012 17.3649 44.0368 99.631 -27.7865 62.0304 3.05062 GPRESSAVG: 8320 -46.4082 -40.273 -30.139 17.3815 43.928 99.6517 -29.6851 66.4127 3.32698 TIMING: 8320 CPU: 22.1651, 0.0026151/step Wall: 22.1651, 0.00261509/step, 5.81131e-05 hours remaining, 206.687500 MB of memory in use. ENERGY: 8320 253.6455 806.7613 1641.0885 36.6139 -267104.8409 32284.4923 67.8525 0.0000 7885.9490 -224128.4379 68.3910 -232014.3869 -224105.5613 68.4790 54.9786 95.7400 534385.0560 0.4193 0.2822 PRESSURE: 8360 25.9026 12.7841 -25.8213 76.276 -1.51713 55.942 -71.6152 65.2673 32.16 GPRESSURE: 8360 84.0395 42.9695 -26.7577 46.7267 24.5952 53.2702 -38.6347 62.7401 74.276 PRESSAVG: 8360 -39.9286 17.1528 9.4147 82.8764 49.203 5.59092 -30.5683 -0.854511 2.76106 GPRESSAVG: 8360 -37.5515 18.9223 18.1218 78.3972 47.2047 10.8186 -33.0491 -9.28479 2.58319 TIMING: 8360 CPU: 22.267, 0.00254776/step Wall: 22.267, 0.00254777/step, 2.83085e-05 hours remaining, 206.890625 MB of memory in use. ENERGY: 8360 249.8159 798.9395 1640.7385 34.3729 -267083.6234 32265.5998 67.5242 0.0000 7912.0375 -224114.5952 68.6173 -232026.6327 -224090.8459 68.6941 18.8485 60.9702 534710.9674 4.0118 4.0788 LDB: ============= START OF LOAD BALANCING ============== 25.8391 LDB: Largest compute 5788 load 0.017841 is 15.2% of average load 0.117649 LDB: Average compute 0.001323 is 1.1% of average load 0.117649 LDB: TIME 25.8428 LOAD: AVG 0.117649 MAX 0.164629 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.891 MB LDB: TIME 25.8432 LOAD: AVG 0.117649 MAX 0.164629 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.891 MB LDB: TIME 25.8433 LOAD: AVG 0.117649 MAX 0.164629 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25.8453 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.8496 PRESSURE: 8400 -73.6268 28.6112 -11.0078 104.584 133.567 15.0318 0.794033 11.426 10.624 GPRESSURE: 8400 -39.2657 -13.7382 8.59873 72.1719 186.474 4.92769 -10.9016 -10.2703 50.2188 PRESSAVG: 8400 2.4429 2.39262 -3.61958 74.2771 31.4226 134.609 -12.8735 146.871 -14.1775 GPRESSAVG: 8400 0.0288731 -2.3082 -6.04959 79.1254 35.577 129.442 -12.4416 150.905 -16.0934 TIMING: 8400 CPU: 22.3802, 0.00282756/step Wall: 22.3802, 0.00282756/step, 0 hours remaining, 207.199219 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: 8400 247.8006 784.3382 1642.2011 32.4923 -267115.0964 32327.0688 67.7989 0.0000 7927.0050 -224086.3914 68.7471 -232013.3964 -224061.8936 68.7844 23.5214 65.8090 534457.3335 6.5627 6.5042 TCL: Setting parameter langevintemp to 73 TCL: Setting parameter langevinpistontemp to 73 TCL: Running for 600 steps PRESSURE: 8400 -74.7304 28.2062 -11.694 104.179 134.094 14.1586 0.107936 10.5528 9.03164 GPRESSURE: 8400 -39.1761 -13.8624 8.53941 72.0475 186.734 4.87239 -10.9609 -10.3256 50.0331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400 247.8006 784.3382 1642.2011 32.4923 -267115.0962 32327.0688 67.7989 0.0000 7926.7588 -224086.6375 68.7450 -232013.3963 -224062.5871 68.7450 22.7985 65.8638 534457.3335 22.7985 65.8638 PRESSURE: 8440 -38.2318 -79.6042 -123.319 -0.808672 -41.0006 11.1902 -114.752 -12.6334 -76.6512 GPRESSURE: 8440 24.7698 -106.019 -146.36 46.061 -31.0306 27.1215 -97.4307 14.5719 -24.8292 PRESSAVG: 8440 -3.7106 -11.3401 -4.02988 67.6287 5.06357 -3.23967 7.43742 -21.1058 3.68576 GPRESSAVG: 8440 -3.67727 -6.565 -2.31853 65.5253 3.99969 -1.14909 10.1414 -21.8079 4.14351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8440 CPU: 22.4872, 0.0025337/step Wall: 22.4872, 0.0025337/step, 0.000394132 hours remaining, 207.199219 MB of memory in use. ENERGY: 8440 246.5107 793.8492 1640.3274 38.0833 -267004.3070 32202.5752 69.0275 0.0000 7922.8283 -224091.1056 68.7109 -232013.9338 -224064.9231 68.7020 -51.9612 -10.3633 534362.1590 1.6796 1.4886 PRESSURE: 8480 195.514 -10.7514 -118.517 43.2545 -0.51069 208.298 -107.447 161.42 78.9574 GPRESSURE: 8480 233.394 -49.7307 -100.837 58.4956 50.4489 223.754 -116.54 156.772 117.705 PRESSAVG: 8480 118.625 -45.2166 -89.1924 21.69 -28.1444 60.7873 -72.5426 23.9093 -44.4941 GPRESSAVG: 8480 117.35 -47.7242 -93.8723 26.0468 -28.6208 61.3966 -71.7732 29.8339 -42.8569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8480 CPU: 22.589, 0.00254676/step Wall: 22.589, 0.00254676/step, 0.000367866 hours remaining, 207.390625 MB of memory in use. ENERGY: 8480 248.1587 808.5560 1635.4407 34.7490 -267063.5799 32251.7314 69.7208 0.0000 7938.4096 -224076.8137 68.8460 -232015.2233 -224053.0646 68.9216 91.3201 133.8493 534128.2910 15.3288 15.2906 PRESSURE: 8520 79.098 -33.4177 -46.9947 -10.5858 15.4891 51.0486 -38.7109 3.12653 -152.369 GPRESSURE: 8520 103.64 -35.0613 -55.6424 -36.5341 51.7787 40.0455 -3.96638 1.6228 -85.2795 PRESSAVG: 8520 70.7298 3.08948 -50.9519 38.505 -102.315 117.842 -48.8561 67.7112 8.06027 GPRESSAVG: 8520 71.6947 2.68602 -52.1571 36.9614 -102.816 118.035 -47.2088 62.4514 8.11807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8520 CPU: 22.6907, 0.0025408/step Wall: 22.6907, 0.0025408/step, 0.000338773 hours remaining, 207.390625 MB of memory in use. ENERGY: 8520 251.2374 784.7551 1648.8707 36.7623 -266933.5323 32146.0120 70.2479 0.0000 7939.6549 -224055.9919 68.8568 -231995.6468 -224031.3152 68.9861 -19.2608 23.3797 534277.7456 -7.8417 -7.6678 PRESSURE: 8560 -8.62625 -39.0353 -113.873 -24.6414 -52.6598 132.683 -97.0347 66.9277 -26.8961 GPRESSURE: 8560 63.4457 -74.4732 -83.6203 -10.7589 -26.6312 141.106 -158.149 67.823 3.2133 PRESSAVG: 8560 66.4111 -38.5386 -46.9346 -18.4603 -32.4242 110.345 -29.052 52.7794 -16.118 GPRESSAVG: 8560 67.0574 -39.0592 -42.7651 -18.6414 -34.2347 104.324 -29.3438 54.1181 -14.2177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8560 CPU: 22.7924, 0.00254372/step Wall: 22.7924, 0.00254372/step, 0.000310899 hours remaining, 207.390625 MB of memory in use. ENERGY: 8560 243.0920 804.5355 1642.9040 31.2046 -266851.6645 32072.6104 71.5919 0.0000 7941.8660 -224043.8602 68.8760 -231985.7261 -224017.3987 68.9323 -29.3940 13.3426 534413.8363 5.9563 6.2016 PRESSURE: 8600 12.0432 -55.492 30.503 -34.1418 8.07465 11.5197 7.69715 -45.6749 68.8338 GPRESSURE: 8600 45.5503 -25.4266 -2.18597 -22.1189 77.7263 -17.0652 21.8418 9.1465 91.4444 PRESSAVG: 8600 16.5345 -31.9439 -78.1376 -18.034 17.4462 103.097 -80.5964 43.6037 -55.8492 GPRESSAVG: 8600 15.6593 -30.8137 -79.6085 -22.2475 21.2931 107.742 -83.409 43.8577 -58.7833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8600 CPU: 22.8938, 0.00253508/step Wall: 22.8938, 0.00253508/step, 0.000281676 hours remaining, 207.390625 MB of memory in use. ENERGY: 8600 248.2021 782.3888 1652.2190 33.5531 -267102.8935 32303.4262 75.0841 0.0000 7976.8663 -224031.1540 69.1795 -232008.0203 -224006.9457 69.1457 29.6505 71.5737 534523.4366 -7.2895 -7.2770 PRESSURE: 8640 -1.7237 -40.0369 15.5696 6.22446 133.085 68.9755 -29.8295 36.0832 -20.6482 GPRESSURE: 8640 62.1272 -42.4809 -12.4207 41.4512 171.266 97.0579 0.395164 53.0133 4.54096 PRESSAVG: 8640 -2.73886 -38.4005 -20.078 -3.08772 18.0667 81.0746 -57.7059 34.0083 7.03589 GPRESSAVG: 8640 -2.23712 -39.8705 -19.7305 -1.32071 18.5125 79.9603 -58.5414 37.7638 6.39193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8640 CPU: 22.9956, 0.00254523/step Wall: 22.9956, 0.00254523/step, 0.000254523 hours remaining, 207.503906 MB of memory in use. ENERGY: 8640 254.1542 784.6712 1644.5295 34.7160 -267122.0012 32336.0085 74.6977 0.0000 7982.8414 -224010.3827 69.2313 -231993.2242 -223985.2614 69.1074 36.9043 79.3115 534638.4719 7.4546 7.5558 PRESSURE: 8680 -74.2064 -46.305 -122.143 32.1477 67.2343 15.754 -171.493 -11.5512 -168.139 GPRESSURE: 8680 -10.7542 -91.6969 -113.653 52.9801 83.351 -30.2182 -109.659 11.1428 -121.238 PRESSAVG: 8680 -17.1598 -6.63704 -68.1777 57.1423 71.4033 46.2232 -113.112 15.8745 -26.1272 GPRESSAVG: 8680 -16.747 -8.60588 -69.0694 59.5308 72.4904 44.4801 -111.543 16.1643 -26.3244 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8680 CPU: 23.0972, 0.0025389/step Wall: 23.0972, 0.0025389/step, 0.00022568 hours remaining, 207.503906 MB of memory in use. ENERGY: 8680 239.4294 808.1076 1643.1266 39.5758 -266955.7658 32173.0235 68.2254 0.0000 7971.2825 -224012.9949 69.1311 -231984.2774 -223987.7559 69.2602 -58.3703 -16.2137 534650.8060 9.3721 9.8063 PRESSURE: 8720 101.934 55.7522 -0.792221 105.599 91.598 54.2815 13.8409 26.0315 10.7255 GPRESSURE: 8720 165.328 74.0854 10.2469 74.5995 125.61 46.7738 7.27773 29.9307 43.6851 PRESSAVG: 8720 28.1535 1.13337 -45.7193 67.1714 12.8719 70.4008 -69.4816 41.343 -32.1226 GPRESSAVG: 8720 30.776 3.34309 -49.3961 66.2715 9.49864 72.9481 -61.4986 37.2869 -31.357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8720 CPU: 23.1992, 0.00255114/step Wall: 23.1992, 0.00255113/step, 0.000198421 hours remaining, 207.503906 MB of memory in use. ENERGY: 8720 252.2397 795.4167 1638.1256 31.6202 -267081.4847 32324.0913 66.7146 0.0000 7983.5806 -223989.6961 69.2378 -231973.2767 -223965.0271 69.4105 68.0858 111.5409 534379.6000 2.9676 2.9725 PRESSURE: 8760 -6.32089 69.7811 -99.7675 81.3898 42.4139 167.135 -70.8945 139.887 61.2632 GPRESSURE: 8760 23.2894 94.9617 -84.6386 99.9389 89.8217 173.448 -89.9312 108.733 113.862 PRESSAVG: 8760 -5.10214 39.536 -70.7549 68.9108 18.5659 73.2282 -38.6901 45.6461 -22.1 GPRESSAVG: 8760 -8.15896 42.9366 -64.606 67.634 20.5819 76.0093 -49.3193 41.6399 -22.0686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8760 CPU: 23.3012, 0.00254989/step Wall: 23.3012, 0.00254989/step, 0.000169993 hours remaining, 207.503906 MB of memory in use. ENERGY: 8760 241.2953 791.0444 1648.4586 37.9280 -267036.1250 32266.2367 67.1176 0.0000 8018.6382 -223965.4062 69.5418 -231984.0444 -223938.8362 69.3776 32.4521 75.6578 534180.9150 -2.8788 -3.2152 PRESSURE: 8800 -113.858 -10.2348 -89.4508 8.40767 96.857 37.125 -61.2786 22.0514 13.7235 GPRESSURE: 8800 -58.6988 -11.334 -85.3076 34.4708 142.156 27.2345 -35.0896 39.637 41.6662 PRESSAVG: 8800 -40.2353 -1.85611 -138.324 10.672 62.4243 1.84708 -115.791 -23.4635 -24.3386 GPRESSAVG: 8800 -37.485 -1.60493 -138.318 10.8776 61.7263 -4.00114 -112.608 -21.9643 -26.2397 TIMING: 8800 CPU: 23.4032, 0.00254873/step Wall: 23.4032, 0.00254873/step, 0.000141596 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: 8800 254.4012 782.1382 1646.3339 38.7320 -266958.9527 32221.6637 67.3239 0.0000 7992.3382 -223956.0217 69.3137 -231948.3599 -223931.2721 69.6981 -1.0924 41.7076 534270.6979 -0.7165 -0.6661 PRESSURE: 8840 -195.022 -37.3478 23.9631 -33.1225 -34.9835 168.288 67.8981 157.611 -129.355 GPRESSURE: 8840 -169.062 -23.2754 -15.6172 -44.2149 3.88965 95.7232 42.3071 191.64 -66.8147 PRESSAVG: 8840 -42.1104 1.8277 -40.329 9.73232 69.2952 91.2735 -6.22629 78.2548 -7.29628 GPRESSAVG: 8840 -44.5151 2.51114 -39.448 9.10439 71.3797 88.7142 -3.32161 86.5488 -7.23673 TIMING: 8840 CPU: 23.5049, 0.00254374/step Wall: 23.5049, 0.00254374/step, 0.000113055 hours remaining, 207.503906 MB of memory in use. ENERGY: 8840 248.8904 796.9840 1647.3570 39.8495 -266722.1038 31965.5861 65.8052 0.0000 8017.8953 -223939.7361 69.5353 -231957.6314 -223914.9433 69.6969 -119.7869 -77.3289 534577.4983 6.6295 6.5426 PRESSURE: 8880 -106.878 17.9672 -124.551 44.1547 108.452 24.9197 -68.1404 -0.115877 -99.809 GPRESSURE: 8880 -37.8654 63.2616 -162.993 41.9248 119.36 -34.1446 -70.527 35.3603 -50.8695 PRESSAVG: 8880 -28.468 11.4697 -97.078 25.8235 80.5815 60.7802 -38.3953 51.9859 -58.0361 GPRESSAVG: 8880 -27.7744 11.9428 -100.506 25.5924 77.7915 65.9368 -40.2025 48.676 -55.1134 TIMING: 8880 CPU: 23.6069, 0.00254954/step Wall: 23.6069, 0.00254954/step, 8.49847e-05 hours remaining, 207.503906 MB of memory in use. ENERGY: 8880 259.8726 794.0466 1636.4683 39.1528 -266909.3841 32149.1383 63.4531 0.0000 8031.2019 -223936.0505 69.6507 -231967.2524 -223910.2473 69.7258 -32.7449 10.2084 534476.5403 -1.9742 -1.6988 PRESSURE: 8920 -12.413 83.3777 -9.28932 118.005 -5.39544 59.2807 42.8085 15.9423 -135.234 GPRESSURE: 8920 25.732 1.78793 -59.842 145.018 37.7927 85.5394 96.9849 16.7708 -84.403 PRESSAVG: 8920 -8.55086 45.7804 -68.796 73.6701 51.0127 28.9064 -16.4154 -9.22923 -53.8451 GPRESSAVG: 8920 -9.80309 39.8178 -72.3795 73.5936 55.5118 28.6387 -14.5685 -9.40736 -56.7628 TIMING: 8920 CPU: 23.7087, 0.00254625/step Wall: 23.7087, 0.00254625/step, 5.65834e-05 hours remaining, 207.503906 MB of memory in use. ENERGY: 8920 255.1772 796.0978 1645.1288 37.0832 -266935.5399 32140.6196 66.9342 0.0000 8057.2743 -223937.2249 69.8769 -231994.4992 -223913.0516 69.8388 -51.0142 -6.9594 534411.2276 -3.7944 -3.6847 PRESSURE: 8960 53.124 19.156 -32.779 28.2008 146.767 161.51 -19.5849 138.457 125.898 GPRESSURE: 8960 78.6031 38.634 -70.5877 17.8708 170.319 166.836 27.2408 132.327 199.557 PRESSAVG: 8960 -9.8184 3.22468 -26.2684 26.427 21.596 91.5562 8.86591 56.6388 -15.7354 GPRESSAVG: 8960 -9.1564 1.38275 -25.9549 25.8239 19.1922 94.9595 11.7345 52.4053 -13.9777 TIMING: 8960 CPU: 23.811, 0.00255715/step Wall: 23.811, 0.00255715/step, 2.84127e-05 hours remaining, 207.503906 MB of memory in use. ENERGY: 8960 254.5337 798.1710 1633.8503 34.3361 -267128.6373 32356.2233 68.2896 0.0000 8049.6600 -223933.5732 69.8108 -231983.2332 -223908.4132 69.7626 108.5963 149.4933 534111.2265 -1.3193 -1.3140 PRESSURE: 9000 -37.1023 34.1221 -7.06966 24.6038 -17.6958 100.239 -4.29586 87.1614 -96.0694 GPRESSURE: 9000 16.5418 21.2088 25.9009 36.5547 15.6414 45.609 -60.3755 103.807 -55.6874 PRESSAVG: 9000 33.1829 59.4873 -50.9123 63.3214 18.656 58.8864 -50.7529 44.6839 -82.4296 GPRESSAVG: 9000 33.0229 62.4146 -41.7873 64.1207 18.2985 51.3675 -56.6275 47.246 -81.6369 TIMING: 9000 CPU: 23.9144, 0.00258348/step Wall: 23.9144, 0.00258348/step, 0 hours remaining, 207.503906 MB of memory in use. ENERGY: 9000 251.4926 826.3567 1643.8400 33.0147 -266833.1697 32041.5478 67.0282 0.0000 8044.5542 -223925.3355 69.7665 -231969.8897 -223899.3607 69.8656 -50.2892 -7.8347 534599.4301 -10.1969 -10.1052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.010 seconds, 207.504 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 74 TCL: Setting parameter langevinpistontemp to 74 TCL: Running for 600 steps PRESSURE: 9000 -36.3237 33.8511 -6.3141 24.3328 -19.3504 102.366 -3.54018 89.2887 -94.2227 GPRESSURE: 9000 16.7886 21.3696 25.9479 36.7155 15.5219 45.7803 -60.3285 103.979 -55.3557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 9000 251.4926 826.3567 1643.8400 33.0147 -266833.1702 32041.5479 67.0282 0.0000 8044.3048 -223925.5853 69.7644 -231969.8901 -223901.4549 69.7644 -49.9656 -7.6817 534599.4301 -49.9656 -7.6817 PRESSURE: 9040 -78.1595 37.2028 -97.2058 39.9328 -34.4253 44.8309 -85.0524 29.9967 -87.6808 GPRESSURE: 9040 -20.0417 44.2589 -128.871 106.535 3.37586 25.0727 -53.5969 61.2605 -53.8015 PRESSAVG: 9040 -23.2999 18.8804 -90.1697 13.8819 54.714 69.9513 -85.6894 53.5411 -31.0656 GPRESSAVG: 9040 -22.297 15.7624 -99.061 15.1206 51.7462 75.588 -81.7521 53.3778 -28.7265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9040 CPU: 24.0391, 0.002562/step Wall: 24.0391, 0.002562/step, 0.000398534 hours remaining, 207.503906 MB of memory in use. ENERGY: 9040 253.8700 821.4144 1640.2546 35.4525 -266862.5092 32032.2364 69.5073 0.0000 8101.9666 -223907.8074 70.2645 -232009.7739 -223882.2703 69.9637 -66.7552 -23.4891 534794.4624 0.1161 0.2409 PRESSURE: 9080 43.0676 -4.54729 -16.0703 33.1768 22.4628 78.9696 15.0784 87.5699 -29.6236 GPRESSURE: 9080 99.6334 -13.3328 -32.6032 73.349 72.1658 68.6766 42.9253 97.5184 -8.56831 PRESSAVG: 9080 49.8877 58.3577 -63.4875 78.7864 -40.2621 44.5672 -35.1531 38.3139 -25.391 GPRESSAVG: 9080 48.0539 67.5838 -53.867 76.6353 -34.0761 51.0698 -44.8748 35.5649 -29.1858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9080 CPU: 24.1415, 0.00256002/step Wall: 24.1415, 0.00256002/step, 0.000369781 hours remaining, 207.503906 MB of memory in use. ENERGY: 9080 246.3559 807.7247 1646.1591 32.3183 -266889.9862 32146.3016 69.4015 0.0000 8060.3671 -223881.3580 69.9037 -231941.7251 -223855.6888 70.0881 11.9690 54.4103 534558.6069 -5.2552 -5.0693 PRESSURE: 9120 -21.0383 -48.7957 -7.75652 4.04756 -33.746 11.1755 35.7569 8.27187 -84.8037 GPRESSURE: 9120 37.7529 -21.6325 -42.4009 18.5006 2.17697 -12.5029 74.4753 40.0843 -53.5455 PRESSAVG: 9120 18.2915 17.5498 -86.1475 72.8236 3.94187 25.6495 -49.4861 34.574 11.4964 GPRESSAVG: 9120 19.8787 10.9887 -90.9553 73.5882 -1.16097 15.2758 -39.715 41.2951 14.4023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9120 CPU: 24.2434, 0.0025471/step Wall: 24.2434, 0.0025471/step, 0.000339613 hours remaining, 207.503906 MB of memory in use. ENERGY: 9120 257.3645 798.2271 1640.6816 34.3297 -266903.8148 32084.9492 68.6080 0.0000 8144.0504 -223875.6042 70.6294 -232019.6546 -223851.2956 70.2671 -46.5293 -4.5385 534563.7265 11.2433 11.0400 PRESSURE: 9160 -65.1073 129.99 -158.878 150.858 -161.881 -63.41 -119.493 -65.6068 -133.577 GPRESSURE: 9160 -38.9389 122.68 -169.573 112.132 -118.173 -42.4771 -76.4567 -55.6787 -75.4148 PRESSAVG: 9160 20.2759 0.909721 -65.4415 33.4864 6.95555 65.7397 -21.3543 60.8877 -43.6385 GPRESSAVG: 9160 18.4847 -1.35821 -64.4762 33.6938 9.709 68.1214 -24.8793 59.9914 -44.7748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9160 CPU: 24.3452, 0.00254511/step Wall: 24.3452, 0.00254511/step, 0.000311069 hours remaining, 207.539062 MB of memory in use. ENERGY: 9160 258.7240 792.4196 1640.1970 34.6370 -266845.8458 32071.8746 66.1066 0.0000 8132.2919 -223849.5950 70.5275 -231981.8869 -223822.8028 70.2914 -120.1885 -77.5089 534898.7296 -5.4690 -5.5270 PRESSURE: 9200 21.3612 -76.2563 -85.9331 -42.4614 66.7808 134.237 -37.9912 127.919 -61.9152 GPRESSURE: 9200 73.6024 -0.350413 -125.519 -47.8501 65.0116 119.067 -6.41377 146.463 11.4026 PRESSAVG: 9200 23.9776 25.9796 -95.1355 54.2752 41.7143 -23.8697 -50.6411 -34.488 -59.341 GPRESSAVG: 9200 24.5777 30.6083 -97.1017 50.2249 42.9775 -21.7381 -49.8973 -35.4181 -60.5409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9200 CPU: 24.447, 0.002544/step Wall: 24.447, 0.002544/step, 0.000282667 hours remaining, 207.539062 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: 9200 253.1214 789.1868 1642.6083 39.2221 -266896.1803 32138.0063 69.4879 0.0000 8131.0136 -223833.5339 70.5164 -231964.5475 -223809.8925 70.5838 8.7422 50.0055 534521.9051 2.1169 2.3381 PRESSURE: 9240 -9.11008 -8.85241 -57.612 5.61923 83.7592 -85.7174 -58.8538 -96.0186 -68.1372 GPRESSURE: 9240 34.2521 27.1789 -46.6454 -34.4471 109.469 -85.4987 -58.9791 -82.6273 -7.64895 PRESSAVG: 9240 -43.255 -36.2748 -47.1744 -14.1481 100.244 39.9131 -26.3913 34.0812 -34.582 GPRESSAVG: 9240 -40.8474 -37.927 -43.7788 -11.6669 95.8083 40.283 -27.1943 33.9371 -32.7966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9240 CPU: 24.5488, 0.00254648/step Wall: 24.5488, 0.00254648/step, 0.000254648 hours remaining, 207.539062 MB of memory in use. ENERGY: 9240 253.3415 792.8965 1642.5924 34.6758 -266983.2289 32239.8010 67.4080 0.0000 8141.3136 -223811.2001 70.6057 -231952.5137 -223787.6761 70.5023 2.1706 45.3574 534547.3894 7.4690 7.3881 PRESSURE: 9280 -102.42 76.2651 -14.921 76.3267 115.819 70.3592 -23.2679 26.3481 -47.5662 GPRESSURE: 9280 -31.2671 122.63 22.9215 60.6189 173.805 60.1431 -50.973 -36.1024 -48.8486 PRESSAVG: 9280 -31.7891 59.7605 -80.7025 66.6364 55.9763 -7.43528 -90.3306 -29.2329 -12.1122 GPRESSAVG: 9280 -31.8739 55.2341 -85.7674 66.4214 58.6201 -11.6537 -91.548 -26.4319 -14.3899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9280 CPU: 24.6506, 0.00254364/step Wall: 24.6506, 0.00254364/step, 0.000226101 hours remaining, 207.539062 MB of memory in use. ENERGY: 9280 242.6123 798.3967 1644.1103 33.8834 -266960.5498 32175.9465 68.8103 0.0000 8222.6292 -223774.1612 71.3109 -231996.7904 -223747.6306 70.8278 -11.3890 31.2296 534672.9618 4.0250 4.1187 PRESSURE: 9320 -43.7205 19.5571 -114.79 -14.4538 37.0897 55.3825 -157.835 -15.2321 -142.872 GPRESSURE: 9320 -3.31093 60.7392 -107.807 -12.1149 55.4789 103.137 -176.122 -48.2735 -75.916 PRESSAVG: 9320 -39.9963 9.49872 -30.059 -1.14487 163.03 71.3201 -53.829 6.6389 -107.603 GPRESSAVG: 9320 -40.6579 16.8829 -26.3276 -4.70644 161.48 73.2088 -56.255 2.87836 -105.206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9320 CPU: 24.7524, 0.0025441/step Wall: 24.7524, 0.0025441/step, 0.000197875 hours remaining, 207.539062 MB of memory in use. ENERGY: 9320 249.6437 818.5592 1646.7041 34.8300 -266774.0450 32043.0029 73.6803 0.0000 8157.7176 -223749.9073 70.7480 -231907.6249 -223724.2875 70.8762 -49.8342 -7.9160 534894.9119 5.1435 5.2053 PRESSURE: 9360 -71.1796 -58.3853 -4.43084 -102.385 192.056 86.5159 -48.0352 26.1412 -107.35 GPRESSURE: 9360 -18.7047 -93.1585 24.3299 -94.7758 252.286 144.265 -49.6002 -8.41819 -94.4222 PRESSAVG: 9360 -15.3173 -13.096 3.92201 -49.2593 95.0955 92.1327 -41.6823 23.3105 -92.1047 GPRESSAVG: 9360 -14.8976 -18.6304 2.302 -42.5265 95.7772 93.2593 -41.5761 25.7354 -92.2966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9360 CPU: 24.8543, 0.00254854/step Wall: 24.8543, 0.00254854/step, 0.000169903 hours remaining, 207.539062 MB of memory in use. ENERGY: 9360 243.9081 819.3212 1649.8601 33.6771 -266917.2037 32180.4418 71.9279 0.0000 8202.0883 -223715.9792 71.1328 -231918.0675 -223690.4944 70.9053 4.5086 46.3862 534736.8359 -4.1089 -3.8057 PRESSURE: 9400 9.51448 64.3967 28.7807 39.2537 27.3148 34.172 -18.7198 -3.97694 -95.4085 GPRESSURE: 9400 65.0507 33.7403 80.1467 60.3788 55.0662 60.321 -31.3515 -3.6873 -51.3272 PRESSAVG: 9400 23.9741 12.0059 20.7808 -19.3473 80.0773 43.7924 -21.8455 -1.98666 -96.7413 GPRESSAVG: 9400 21.4825 14.2403 24.5357 -19.4652 81.003 46.6874 -21.6617 -8.16781 -94.9772 TIMING: 9400 CPU: 24.9564, 0.00255338/step Wall: 24.9564, 0.00255338/step, 0.000141855 hours remaining, 207.539062 MB of memory in use. ENERGY: 9400 256.9127 797.7437 1642.2265 37.3934 -266956.4597 32247.1697 68.2531 0.0000 8199.3755 -223707.3852 71.1092 -231906.7607 -223685.1212 71.0514 -19.5264 22.9299 534785.7295 2.4367 2.5028 PRESSURE: 9440 71.7222 -44.29 -62.3275 -21.3784 120.214 48.1776 -93.458 25.6309 -187.094 GPRESSURE: 9440 120.724 -21.597 -26.5204 -32.6276 157.97 22.5512 -148.707 -11.1682 -142.762 PRESSAVG: 9440 3.59853 101.69 -9.41553 96.9848 98.512 38.0429 -56.0184 5.61453 -112.028 GPRESSAVG: 9440 3.41977 99.8733 -11.653 94.5079 101.048 37.1039 -49.0193 8.23749 -114.041 TIMING: 9440 CPU: 25.058, 0.00253872/step Wall: 25.058, 0.00253871/step, 0.000112832 hours remaining, 207.539062 MB of memory in use. ENERGY: 9440 264.5169 797.8282 1635.5929 33.1718 -267038.7992 32291.4578 66.6237 0.0000 8228.8520 -223720.7559 71.3649 -231949.6079 -223694.7402 71.2147 1.6141 45.3108 534731.1764 -3.3058 -3.1913 PRESSURE: 9480 -114.278 42.1143 -99.8712 118.658 -112.459 6.14452 -139.387 -9.10408 -88.1371 GPRESSURE: 9480 -82.3605 44.3678 -119.045 100.339 -86.7363 25.8797 -144.112 -19.4413 -24.0667 PRESSAVG: 9480 58.808 -7.17575 -65.5561 42.5497 -52.1614 12.4493 -101.471 -1.34005 -29.8837 GPRESSAVG: 9480 60.8264 -3.56421 -65.7953 39.7254 -54.1765 7.03486 -107.462 -2.26648 -29.5485 TIMING: 9480 CPU: 25.1599, 0.0025485/step Wall: 25.1599, 0.0025485/step, 8.49501e-05 hours remaining, 207.539062 MB of memory in use. ENERGY: 9480 258.6470 797.2293 1640.5304 37.3807 -266744.5014 32075.4344 69.1284 0.0000 8150.4138 -223715.7373 70.6846 -231866.1512 -223689.3896 71.2470 -104.9582 -64.3879 534637.4756 -7.7457 -7.6329 PRESSURE: 9520 -113.687 51.8441 -89.0265 148.891 128.586 105.085 -128.522 90.312 -128.443 GPRESSURE: 9520 -65.7895 49.6994 -109.477 168.444 156.633 48.1262 -99.9435 88.6791 -80.9296 PRESSAVG: 9520 -39.8362 9.10186 -93.5147 98.8804 128.694 32.8326 -132.005 19.4284 -33.7715 GPRESSAVG: 9520 -42.1189 7.99917 -97.2412 100.008 129.273 33.9094 -130.385 20.8332 -32.1824 TIMING: 9520 CPU: 25.2617, 0.00254338/step Wall: 25.2617, 0.00254338/step, 5.65195e-05 hours remaining, 207.539062 MB of memory in use. ENERGY: 9520 249.0621 788.1951 1646.1266 35.6449 -266890.8205 32189.9579 70.2430 0.0000 8198.6613 -223712.9296 71.1030 -231911.5909 -223688.4153 71.2187 -37.8480 3.3047 534621.2781 18.3622 18.3238 PRESSURE: 9560 -94.8896 -48.4043 -60.5049 36.4168 -47.6648 76.6111 -70.7582 45.7689 107.725 GPRESSURE: 9560 -39.8719 -56.5335 -64.1415 70.2132 3.32149 71.8209 -88.8342 51.819 125.578 PRESSAVG: 9560 1.27191 52.9198 -57.0308 146.529 8.68284 71.0683 -81.7246 43.7652 -8.19868 GPRESSAVG: 9560 4.04248 49.4237 -54.777 155.181 7.26517 74.0974 -86.3242 39.9438 -10.0813 TIMING: 9560 CPU: 25.3631, 0.00253648/step Wall: 25.3631, 0.00253647/step, 2.81831e-05 hours remaining, 207.539062 MB of memory in use. ENERGY: 9560 255.8815 800.4255 1646.4181 35.5205 -266906.4744 32162.9246 73.3363 0.0000 8203.7786 -223728.1893 71.1474 -231931.9679 -223703.3310 71.1726 -11.6097 29.6760 534320.4473 0.5854 0.4088 PRESSURE: 9600 7.18702 25.4504 -93.1023 96.259 -38.2712 117.928 -51.4535 75.2035 -34.8519 GPRESSURE: 9600 50.5732 32.9556 -103.427 96.107 -1.42824 106.276 -35.8289 44.3657 9.04345 PRESSAVG: 9600 -93.8556 -5.29905 -79.5582 71.9133 69.516 80.0754 -72.8113 44.0244 10.6873 GPRESSAVG: 9600 -96.8725 -1.42331 -78.8221 65.2896 70.0797 80.7562 -69.0162 48.3708 13.298 TIMING: 9600 CPU: 25.4642, 0.00252636/step Wall: 25.4642, 0.00252636/step, 0 hours remaining, 207.539062 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: 9600 258.6663 804.8670 1647.9523 35.5538 -266913.8810 32154.5225 70.7281 0.0000 8212.6071 -223728.9839 71.2240 -231941.5910 -223702.7752 71.1653 -21.9787 19.3961 534353.9585 -4.5508 -4.4983 TCL: Setting parameter langevintemp to 75 TCL: Setting parameter langevinpistontemp to 75 TCL: Running for 600 steps PRESSURE: 9600 3.77975 25.2683 -93.5343 96.0769 -38.3948 118.594 -51.8858 75.8689 -34.648 GPRESSURE: 9600 50.8351 33.2288 -103.504 96.3802 -1.56507 106.47 -35.9064 44.5603 9.14919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600 258.6663 804.8670 1647.9523 35.5538 -266913.8802 32154.5225 70.7281 0.0000 8212.3544 -223729.2358 71.2218 -231941.5902 -223704.1451 71.2218 -23.0877 19.4731 534353.9585 -23.0877 19.4731 PRESSURE: 9640 -18.8791 -57.1512 -29.222 -3.89927 86.2913 89.1128 80.4085 43.1828 2.12473 GPRESSURE: 9640 46.1823 -75.5143 -9.45318 58.4309 109.856 72.6458 37.5841 43.0518 38.3177 PRESSAVG: 9640 16.3924 -7.35143 -145.615 50.0954 35.184 92.4195 -58.672 50.1774 -79.9463 GPRESSAVG: 9640 17.8036 -7.17832 -144.602 52.8505 36.0897 89.7339 -56.3844 47.5556 -82.536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9640 CPU: 25.5721, 0.002552/step Wall: 25.5721, 0.002552/step, 0.000396977 hours remaining, 207.539062 MB of memory in use. ENERGY: 9640 261.5869 801.5977 1650.9568 32.0403 -266985.4547 32227.0428 72.8448 0.0000 8245.3840 -223694.0013 71.5082 -231939.3853 -223668.9340 71.4198 23.1790 64.7853 534119.2186 -9.4567 -9.5476 PRESSURE: 9680 -25.6321 66.3856 -180.661 106.48 -10.3244 70.7623 -94.6219 24.827 -33.2479 GPRESSURE: 9680 27.4692 68.1405 -166.618 120.015 58.1833 47.2355 -91.9941 16.7459 -30.5186 PRESSAVG: 9680 29.6368 24.3385 -74.3351 69.9316 40.7242 -1.18997 27.3819 -46.6384 -44.7862 GPRESSAVG: 9680 29.273 26.8715 -70.7962 67.6438 39.784 -1.37942 22.4282 -39.3613 -43.8481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9680 CPU: 25.6735, 0.00253523/step Wall: 25.6735, 0.00253524/step, 0.000366201 hours remaining, 207.539062 MB of memory in use. ENERGY: 9680 259.5436 792.6429 1625.1739 38.1142 -266846.3289 32173.8757 68.8063 0.0000 8197.7209 -223690.4514 71.0949 -231888.1723 -223664.8526 71.4403 -23.0681 18.3779 534522.6375 8.5250 8.4029 PRESSURE: 9720 45.3581 -23.1284 29.1372 4.26453 210.6 89.5004 56.7915 66.6029 -78.5664 GPRESSURE: 9720 111.478 -23.9084 -4.11523 3.21662 241.102 96.511 48.9112 31.5543 -51.8235 PRESSAVG: 9720 -7.92139 31.6931 -115.928 63.0969 31.4951 70.1835 -54.4395 33.3938 -33.0661 GPRESSAVG: 9720 -6.13282 31.4384 -121.247 63.1934 31.758 72.7495 -51.6761 27.0582 -35.3942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9720 CPU: 25.7754, 0.00254793/step Wall: 25.7754, 0.00254793/step, 0.000339724 hours remaining, 207.539062 MB of memory in use. ENERGY: 9720 260.0987 807.9083 1635.4154 37.9304 -267002.7476 32273.7680 68.5548 0.0000 8254.6575 -223664.4145 71.5887 -231919.0720 -223639.0505 71.4307 59.1305 100.2523 534379.6932 -3.1641 -3.2564 PRESSURE: 9760 16.0441 142.415 -106.106 172.949 -10.414 2.21732 -147.582 0.639633 95.7878 GPRESSURE: 9760 62.2598 112.992 -132.419 208.427 41.1892 25.5362 -144.618 0.982039 128.538 PRESSAVG: 9760 -32.7495 59.3875 -50.1817 87.86 29.0905 63.6271 -64.0159 54.8192 -10.6709 GPRESSAVG: 9760 -30.8031 61.303 -47.0056 84.4706 28.4738 66.8567 -66.3022 52.261 -11.5286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9760 CPU: 25.8772, 0.00254384/step Wall: 25.8772, 0.00254384/step, 0.000310914 hours remaining, 207.539062 MB of memory in use. ENERGY: 9760 254.7886 816.0054 1654.2223 38.0836 -266914.5990 32225.9479 68.0243 0.0000 8223.6325 -223633.8942 71.3196 -231857.5268 -223607.0049 71.6275 33.8060 77.3291 534487.0563 -4.7766 -4.6193 PRESSURE: 9800 91.4735 31.1865 -35.2624 51.2757 101.907 -11.2573 -87.8165 -8.07558 12.1984 GPRESSURE: 9800 116.268 32.6482 -77.6348 74.2781 162.172 6.17497 -89.1236 -11.0967 62.3741 PRESSAVG: 9800 -59.0068 47.4768 -91.1122 69.2937 37.457 40.9604 -142.301 43.4735 29.3029 GPRESSAVG: 9800 -63.9612 45.3986 -99.626 70.4535 38.1296 36.5517 -138.249 48.6385 33.5579 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9800 CPU: 25.9789, 0.00254336/step Wall: 25.9789, 0.00254336/step, 0.000282596 hours remaining, 207.539062 MB of memory in use. ENERGY: 9800 251.6241 806.6748 1655.9709 38.0457 -266920.9422 32214.0347 66.5815 0.0000 8262.4373 -223625.5731 71.6561 -231888.0104 -223599.8214 71.8055 68.5262 113.6048 534181.9381 2.5844 2.5754 PRESSURE: 9840 59.9569 17.0824 -28.0078 28.5219 41.5624 56.4864 -72.063 57.0199 -42.6438 GPRESSURE: 9840 101.191 19.0443 -20.2673 29.928 95.3051 37.6965 -29.3634 44.1746 -9.53189 PRESSAVG: 9840 -2.69554 -6.00264 -31.1041 19.0623 69.1581 18.0147 -73.5104 20.8915 -76.9912 GPRESSAVG: 9840 -1.03787 -4.39836 -27.9421 17.1425 70.7206 17.1582 -70.2406 19.4388 -80.399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9840 CPU: 26.0806, 0.00254171/step Wall: 26.0806, 0.00254171/step, 0.000254171 hours remaining, 207.539062 MB of memory in use. ENERGY: 9840 252.2569 805.4114 1635.2546 35.3465 -266841.8006 32179.5554 66.2966 0.0000 8249.4992 -223618.1801 71.5439 -231867.6793 -223594.7880 71.7758 19.6251 62.3214 534332.1183 -3.5096 -3.5721 PRESSURE: 9880 4.32247 -22.9086 -63.2415 -58.7392 12.1996 -4.37595 -87.1704 -8.56718 -113.992 GPRESSURE: 9880 74.019 -44.015 -50.0235 -9.81304 8.37188 34.7344 -123.723 -13.7025 -57.2391 PRESSAVG: 9880 73.7283 -1.95791 -50.9331 -18.9168 -11.6274 18.3774 -88.9366 18.6199 -44.2297 GPRESSAVG: 9880 73.3164 -6.49909 -50.7529 -12.233 -12.5771 22.7053 -92.8347 18.8032 -43.6039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9880 CPU: 26.1822, 0.00254117/step Wall: 26.1822, 0.00254117/step, 0.000225882 hours remaining, 207.539062 MB of memory in use. ENERGY: 9880 252.7160 829.3203 1646.2293 39.9237 -266794.5077 32070.7404 69.1519 0.0000 8284.3058 -223602.1203 71.8458 -231886.4262 -223576.6229 71.9545 -32.4899 8.3840 534399.7013 5.9571 5.7118 PRESSURE: 9920 -120.285 -19.7411 -25.2766 -36.3385 -239.094 73.4836 -44.4591 46.4171 -245.202 GPRESSURE: 9920 -44.136 -12.4617 -28.2807 -59.2182 -214.079 28.5716 -81.7203 26.6834 -220.621 PRESSAVG: 9920 54.4206 -19.9331 -54.3731 -50.2579 -36.4124 74.69 -75.4094 57.662 12.7641 GPRESSAVG: 9920 55.1372 -16.6908 -49.0897 -52.0304 -36.909 73.6271 -79.5582 57.0252 13.0682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9920 CPU: 26.2838, 0.00253891/step Wall: 26.2838, 0.00253891/step, 0.000197471 hours remaining, 207.539062 MB of memory in use. ENERGY: 9920 255.4136 796.7944 1648.2805 36.5251 -266569.7565 31871.0508 68.8971 0.0000 8299.2030 -223593.5920 71.9750 -231892.7950 -223566.7671 71.8276 -201.5271 -159.6123 534823.7384 10.2574 10.4321 PRESSURE: 9960 -113.942 -10.6042 -31.0048 19.7703 -54.1683 60.0301 -12.5537 0.691588 -187.013 GPRESSURE: 9960 -82.6227 -10.3724 -44.3038 8.06181 -13.2611 39.6974 -17.3572 4.78206 -137.878 PRESSAVG: 9960 41.9781 29.7539 -42.5697 37.2288 -21.0064 17.1828 -45.2181 -22.9008 -28.7814 GPRESSAVG: 9960 39.9829 22.7371 -48.9352 38.2676 -20.0898 11.1062 -39.2402 -14.2752 -28.249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9960 CPU: 26.3859, 0.0025531/step Wall: 26.3859, 0.0025531/step, 0.000170207 hours remaining, 207.539062 MB of memory in use. ENERGY: 9960 246.8368 797.9925 1652.7109 38.0893 -266696.8452 31989.2731 71.0588 0.0000 8324.2389 -223576.6450 72.1921 -231900.8839 -223551.1171 72.3033 -118.3743 -77.9205 534850.7479 -2.6032 -2.7853 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.028 seconds, 207.539 MB of memory in use PRESSURE: 10000 -42.0852 -56.7254 47.4652 -16.8665 -170.651 97.1071 93.9074 36.7867 -71.0981 GPRESSURE: 10000 21.0355 -49.0464 63.1694 -68.5045 -127.091 128.388 105.711 -35.771 -58.5933 PRESSAVG: 10000 16.5991 -22.2433 -35.0194 21.055 33.5169 104.982 1.29519 39.827 -50.0015 GPRESSAVG: 10000 17.2403 -22.9234 -31.3629 22.4545 33.2279 107.307 0.741765 31.8694 -49.5603 TIMING: 10000 CPU: 26.5174, 0.00328682/step Wall: 26.5174, 0.00328682/step, 0.000182601 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: 10000 258.5104 815.8528 1647.1779 35.1445 -266685.5406 32005.9055 71.7559 0.0000 8282.5398 -223568.6538 71.8305 -231851.1936 -223542.1541 72.0971 -94.6115 -54.8830 534801.1407 0.0382 0.3027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10040 -174.054 102.67 -72.4722 135.443 -128.083 88.556 -34.6982 75.0616 -177.121 GPRESSURE: 10040 -127.404 101.453 -52.1416 149.573 -93.9079 104.025 -58.3761 43.504 -135.257 PRESSAVG: 10040 16.8266 8.73954 -43.5592 49.8525 26.6784 88.0349 -8.40837 51.4082 -8.85678 GPRESSAVG: 10040 15.1191 4.47407 -44.8147 53.2006 28.1008 93.6083 -4.56935 50.0379 -9.00466 TIMING: 10040 CPU: 26.6248, 0.0026863/step Wall: 26.6248, 0.0026863/step, 0.000119391 hours remaining, 207.664062 MB of memory in use. ENERGY: 10040 261.3045 817.8219 1638.6026 34.1701 -266620.4444 31921.2564 70.4221 0.0000 8303.5977 -223573.2691 72.0131 -231876.8668 -223546.3185 72.1163 -159.7526 -118.8561 534650.7376 11.5494 11.4051 PRESSURE: 10080 -211.267 -70.3446 -97.003 -4.17558 -81.1608 52.1674 -33.025 75.1739 -209.015 GPRESSURE: 10080 -153.306 -70.1627 -107.758 -20.611 -31.9487 31.0138 -56.9065 102.121 -183.124 PRESSAVG: 10080 -0.109513 36.3705 -104.16 83.3771 35.0841 35.0325 -44.4067 41.8744 -13.0998 GPRESSAVG: 10080 2.11932 42.6808 -104.968 78.0711 31.8407 33.0652 -47.4688 42.4862 -11.6166 TIMING: 10080 CPU: 26.7259, 0.00252757/step Wall: 26.7259, 0.00252757/step, 8.42522e-05 hours remaining, 207.664062 MB of memory in use. ENERGY: 10080 262.3194 796.0185 1655.9016 34.6888 -266609.5717 31886.1964 73.2181 0.0000 8347.4046 -223553.8243 72.3930 -231901.2288 -223526.9184 72.2526 -167.1475 -122.7930 534339.8479 7.2916 7.4478 PRESSURE: 10120 -111.737 87.7933 -160.314 132.438 -78.2106 16.0974 -72.4994 8.66097 -72.176 GPRESSURE: 10120 -54.3945 106.213 -155.468 112.992 -42.7581 135.5 -51.1159 -49.0556 -38.2075 PRESSAVG: 10120 -52.9846 -21.635 -81.2768 34.3107 61.4648 52.9102 0.340898 65.7816 9.81546 GPRESSAVG: 10120 -53.1055 -19.4881 -77.5678 29.6689 62.458 54.4164 -2.98845 64.975 9.51886 TIMING: 10120 CPU: 26.8278, 0.0025457/step Wall: 26.8278, 0.0025457/step, 5.65711e-05 hours remaining, 207.664062 MB of memory in use. ENERGY: 10120 250.3669 815.1934 1656.2522 38.6874 -266663.9070 31948.7657 73.2082 0.0000 8332.2940 -223549.1392 72.2620 -231881.4332 -223523.6221 72.3268 -87.3746 -45.1200 534134.1836 6.0986 6.2905 PRESSURE: 10160 -28.0159 -43.9192 -101.127 28.8993 21.1734 81.4317 -77.0204 61.1605 -36.352 GPRESSURE: 10160 11.9461 10.5952 -83.7705 -18.5382 77.7825 65.4729 -109.41 66.5081 -2.29314 PRESSAVG: 10160 -18.7198 37.8735 -106.03 97.8283 -8.03861 32.4396 -54.8475 10.7945 35.8145 GPRESSAVG: 10160 -17.793 38.6919 -106.438 100.444 -6.70482 28.9993 -52.0527 13.6638 33.7186 TIMING: 10160 CPU: 26.9295, 0.0025433/step Wall: 26.9295, 0.0025433/step, 2.82589e-05 hours remaining, 207.664062 MB of memory in use. ENERGY: 10160 246.1349 822.5646 1634.3354 35.7517 -266877.2111 32157.6591 68.3092 0.0000 8337.5804 -223574.8758 72.3078 -231912.4562 -223548.8488 72.2610 -14.3981 29.1451 534224.9024 3.0187 3.0736 PRESSURE: 10200 -128.874 76.1791 -23.9909 112.455 -7.12804 63.086 -49.2756 30.4246 39.5766 GPRESSURE: 10200 -79.7829 62.713 -14.2255 113.24 57.3326 35.6018 -66.0894 72.6105 53.5243 PRESSAVG: 10200 -38.5743 68.5097 -76.3518 128.272 30.2961 102.472 -71.9635 79.9747 22.1628 GPRESSAVG: 10200 -40.1705 66.6216 -78.8625 127.992 32.0669 100.302 -75.2084 82.8905 21.5918 TIMING: 10200 CPU: 27.0308, 0.00253386/step Wall: 27.0308, 0.00253387/step, 0 hours remaining, 207.664062 MB of memory in use. ENERGY: 10200 245.1676 802.7670 1646.5311 37.3116 -266803.5769 32139.9954 69.3202 0.0000 8305.9401 -223556.5438 72.0334 -231862.4839 -223530.1061 72.2070 -32.1417 10.3580 534296.6841 4.6282 4.4961 TCL: Setting parameter langevintemp to 76 TCL: Setting parameter langevinpistontemp to 76 TCL: Running for 600 steps PRESSURE: 10200 -126.599 77.8205 -24.939 114.096 -5.45651 62.1817 -50.2235 29.5206 37.2731 GPRESSURE: 10200 -79.5276 62.5181 -14.4706 113.045 57.0894 35.7392 -66.3342 72.7482 53.608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 10200 245.1676 802.7670 1646.5311 37.3116 -266803.5773 32139.9954 69.3202 0.0000 8305.6807 -223556.8036 72.0312 -231862.4843 -223531.2083 72.0312 -31.5940 10.3900 534296.6841 -31.5940 10.3900 PRESSURE: 10240 35.4727 -37.3612 1.6726 15.768 80.6095 94.1947 -67.7288 72.6226 12.2982 GPRESSURE: 10240 51.4665 -26.49 -4.75757 13.374 128.168 96.4355 -77.9318 47.5783 70.2533 PRESSAVG: 10240 -83.267 -37.8852 -45.6379 -0.382494 78.3899 18.054 -96.4978 -11.3158 21.009 GPRESSAVG: 10240 -84.0123 -38.0783 -48.578 1.85372 77.482 20.467 -91.7246 -15.7495 23.0097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10240 CPU: 27.1384, 0.00254234/step Wall: 27.1384, 0.00254234/step, 0.000395474 hours remaining, 207.664062 MB of memory in use. ENERGY: 10240 248.0459 799.0237 1654.2244 35.6757 -266912.5238 32232.9702 68.0427 0.0000 8325.7173 -223548.8239 72.2049 -231874.5412 -223524.7183 72.2132 42.7935 83.2961 534150.0243 5.3773 5.4931 PRESSURE: 10280 -240.276 -54.5307 -71.6209 36.7553 -4.04915 20.4172 -99.3342 -31.1305 -30.5525 GPRESSURE: 10280 -172.296 -54.658 -53.634 48.2106 20.785 45.4031 -121.495 -72.422 0.462796 PRESSAVG: 10280 -34.722 6.06202 -34.5595 82.2384 24.1156 45.5218 -82.5621 11.2721 4.28912 GPRESSAVG: 10280 -30.7176 5.49423 -31.9227 79.3703 21.3163 52.1073 -85 5.81819 3.5334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10280 CPU: 27.2398, 0.00253667/step Wall: 27.2398, 0.00253667/step, 0.000366407 hours remaining, 207.664062 MB of memory in use. ENERGY: 10280 263.0650 821.3905 1649.5483 40.0310 -266798.7275 32096.3337 71.6986 0.0000 8327.5657 -223529.0947 72.2210 -231856.6604 -223502.9017 72.2934 -91.6259 -50.3495 534399.5125 -2.1057 -1.9560 PRESSURE: 10320 -51.0731 -65.2821 -23.3365 -26.6149 -76.1246 139.106 -42.9189 66.3998 -311.072 GPRESSURE: 10320 5.3416 -39.5404 -0.633408 -16.2888 -31.5703 109.939 -67.1394 54.4359 -287.895 PRESSAVG: 10320 -7.37977 -20.5186 -45.4439 45.5473 -10.153 38.5268 -75.6058 -28.6546 12.6923 GPRESSAVG: 10320 -8.86904 -16.3795 -43.5887 46.0448 -8.34603 30.9849 -76.5283 -22.7442 13.5448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10320 CPU: 27.342, 0.00255299/step Wall: 27.342, 0.00255299/step, 0.000340399 hours remaining, 207.664062 MB of memory in use. ENERGY: 10320 246.7246 813.8426 1645.6504 36.1604 -266614.3361 31908.2201 68.3622 0.0000 8351.3880 -223543.9878 72.4276 -231895.3758 -223516.9814 72.5369 -146.0900 -104.7080 534624.4756 -1.6135 -1.2234 PRESSURE: 10360 -282.881 56.5497 -88.9108 59.5485 -78.506 -56.2646 -81.8836 -108.512 -38.0944 GPRESSURE: 10360 -228.16 42.7386 -86.5866 70.4224 -36.317 -41.3207 -37.9222 -105.35 -7.86672 PRESSAVG: 10360 -40.1867 27.3671 -62.91 38.2192 108.778 47.6223 -76.8968 -18.7682 -65.2147 GPRESSAVG: 10360 -37.9545 21.907 -59.5198 39.3868 107.421 52.1285 -79.4579 -20.1227 -65.6813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10360 CPU: 27.4439, 0.00254937/step Wall: 27.4439, 0.00254937/step, 0.000311589 hours remaining, 207.664062 MB of memory in use. ENERGY: 10360 259.6092 822.7636 1647.8037 30.3262 -266615.6165 31897.7568 66.4459 0.0000 8373.3538 -223517.5573 72.6181 -231890.9111 -223492.4900 72.5365 -133.1604 -90.7812 534561.2545 1.1255 1.2619 PRESSURE: 10400 -110.444 -32.4386 -39.9098 -11.7001 -25.8147 50.9396 -0.344124 20.2478 53.6949 GPRESSURE: 10400 -91.1472 -5.09481 -54.7742 0.108845 26.8786 149.124 9.22262 -11.8848 103.571 PRESSAVG: 10400 -39.672 25.0814 -56.3766 41.9461 -1.53835 41.2952 -31.7571 -3.26142 41.8765 GPRESSAVG: 10400 -41.0934 34.0364 -63.3015 41.3709 -2.02261 39.3245 -26.5792 -0.0821558 43.2225 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10400 CPU: 27.5459, 0.00254862/step Wall: 27.5459, 0.00254862/step, 0.00028318 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: 10400 252.0111 810.8857 1642.8306 36.1842 -266772.5792 32074.9873 65.8075 0.0000 8399.0304 -223490.8424 72.8407 -231889.8728 -223464.6825 72.5262 -27.5211 13.1009 534337.8752 0.2220 0.0355 PRESSURE: 10440 -328.911 -16.7798 -51.6505 12.8119 -137.17 -48.1151 35.7552 -80.9742 -160.184 GPRESSURE: 10440 -261.094 12.2359 -73.5378 -44.2235 -92.6206 -37.5748 1.02508 -78.1855 -138.303 PRESSAVG: 10440 -86.0564 -26.5726 -107.503 -6.34959 67.2226 63.1922 -41.7756 32.4411 25.5859 GPRESSAVG: 10440 -84.6801 -30.5025 -103.736 -7.91865 67.0147 63.2702 -46.5447 29.2397 23.8981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10440 CPU: 27.6479, 0.00254944/step Wall: 27.6479, 0.00254944/step, 0.000254944 hours remaining, 207.664062 MB of memory in use. ENERGY: 10440 262.8757 800.1730 1651.5738 37.6568 -266600.0801 31930.6354 68.6345 0.0000 8397.3931 -223451.1376 72.8265 -231848.5307 -223423.4702 72.7365 -208.7548 -164.0060 534453.3793 2.2507 2.0776 PRESSURE: 10480 -174.094 19.0956 -81.2466 59.3437 55.1186 86.4326 -11.5662 58.0824 -41.5524 GPRESSURE: 10480 -145.138 -50.1134 -66.492 137.923 108.057 79.6816 9.0954 71.1459 1.50166 PRESSAVG: 10480 -38.9338 5.48701 -118.006 44.6454 77.7919 40.0281 -32.6318 11.0487 -13.0927 GPRESSAVG: 10480 -40.162 1.5771 -125.4 46.1422 79.734 40.2195 -28.6963 10.2993 -14.6135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10480 CPU: 27.7497, 0.00254501/step Wall: 27.7497, 0.00254501/step, 0.000226223 hours remaining, 207.664062 MB of memory in use. ENERGY: 10480 261.2850 830.0913 1640.6642 33.2884 -266728.7135 32071.2188 69.6072 0.0000 8401.9050 -223420.6535 72.8657 -231822.5585 -223395.7484 72.7959 -53.5094 -11.8597 534022.4857 8.5885 8.3195 PRESSURE: 10520 -60.3774 -20.8398 -132.504 18.6138 -133.754 -47.779 -127.615 -43.8726 -224.731 GPRESSURE: 10520 -19.8766 -33.0235 -112.739 12.7889 -107.792 -78.0413 -135.357 9.70842 -159.989 PRESSAVG: 10520 -3.36554 8.23496 -76.7471 41.8927 -20.7725 33.1578 -39.4532 21.5532 43.6444 GPRESSAVG: 10520 -4.53184 4.30593 -73.1355 45.6673 -20.0012 30.5024 -37.1976 26.4102 43.8307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10520 CPU: 27.8512, 0.00253857/step Wall: 27.8512, 0.00253857/step, 0.000197444 hours remaining, 207.664062 MB of memory in use. ENERGY: 10520 265.3133 803.3736 1650.2254 33.9799 -266641.9209 32011.7758 69.3955 0.0000 8430.8278 -223377.0296 73.1165 -231807.8573 -223350.1693 73.1176 -139.6207 -95.8860 534351.6068 6.5021 6.4325 PRESSURE: 10560 18.6735 25.0014 -105.145 58.6143 70.6434 65.0615 -142.374 47.5546 -26.1129 GPRESSURE: 10560 73.5409 47.3674 -99.019 55.3633 122.458 25.1577 -173.765 43.5815 -12.2435 PRESSAVG: 10560 11.4407 -19.3244 -88.6548 27.0061 77.3754 43.2114 -110.614 36.3197 -103.655 GPRESSAVG: 10560 12.1645 -7.88149 -89.7094 16.7247 76.0183 47.1384 -110.411 34.0104 -103.064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10560 CPU: 27.9528, 0.00253978/step Wall: 27.9528, 0.00253978/step, 0.000169319 hours remaining, 207.664062 MB of memory in use. ENERGY: 10560 253.5629 813.4286 1639.0252 33.1101 -266675.3544 32060.0717 68.7681 0.0000 8444.1145 -223363.2732 73.2317 -231807.3877 -223338.5666 73.2080 21.0680 61.2517 534132.3189 -4.9464 -4.9603 PRESSURE: 10600 -110.817 -24.4111 -18.7609 -38.198 -36.7738 52.4687 -30.8824 16.8016 -15.3843 GPRESSURE: 10600 -79.3777 -23.4612 22.9075 -17.3455 -7.98339 19.0167 -54.4905 53.0076 49.8724 PRESSAVG: 10600 -14.9828 12.0689 -52.5161 16.0948 7.16977 50.1089 -75.7411 19.9531 8.00889 GPRESSAVG: 10600 -16.4023 7.7798 -47.8785 19.4817 7.97379 51.3544 -77.9249 16.8284 8.43465 TIMING: 10600 CPU: 28.0551, 0.00255676/step Wall: 28.0551, 0.00255676/step, 0.000142042 hours remaining, 207.664062 MB of memory in use. ENERGY: 10600 271.1106 804.5804 1652.9983 37.4224 -266611.9178 31969.7843 72.5991 0.0000 8474.7468 -223328.6761 73.4974 -231803.4229 -223302.1700 73.4657 -54.3251 -12.4962 534481.6904 0.0653 0.0020 PRESSURE: 10640 -35.6013 47.9306 -130.602 32.5959 -46.8514 99.2759 -128.612 93.425 -79.9429 GPRESSURE: 10640 -4.48307 41.56 -104.175 28.1475 -16.5514 60.1938 -129.86 82.2559 -17.1219 PRESSAVG: 10640 24.2869 37.473 -96.3106 20.1486 33.5273 84.9654 -100.898 63.7047 -51.3257 GPRESSAVG: 10640 22.8756 41.4839 -96.8118 18.2252 35.3463 80.9307 -103.879 69.0631 -51.1744 TIMING: 10640 CPU: 28.1571, 0.00255129/step Wall: 28.1571, 0.00255129/step, 0.000113391 hours remaining, 207.664062 MB of memory in use. ENERGY: 10640 255.4243 808.4498 1650.1703 38.2307 -266558.2300 31941.0487 73.7953 0.0000 8472.5345 -223318.5765 73.4782 -231791.1110 -223294.3243 73.4665 -54.1319 -12.7188 534572.2737 2.1629 2.3492 PRESSURE: 10680 -10.5126 11.3735 -137.295 40.412 71.0321 91.7076 -96.9397 90.4986 14.51 GPRESSURE: 10680 13.9509 44.3633 -158.923 41.9438 125.353 52.1769 -52.7817 156.195 65.7816 PRESSAVG: 10680 5.39422 -48.0987 -108.441 -41.8205 17.4391 0.819281 -88.3551 -6.53218 -19.4771 GPRESSAVG: 10680 5.09421 -50.8185 -108.424 -38.7078 17.0777 2.02746 -90.4533 -7.06895 -18.9596 TIMING: 10680 CPU: 28.2587, 0.00254021/step Wall: 28.2587, 0.00254021/step, 8.46737e-05 hours remaining, 207.664062 MB of memory in use. ENERGY: 10680 252.5528 814.5283 1643.0531 39.4586 -266684.7215 32078.0301 72.4581 0.0000 8490.9788 -223293.6618 73.6382 -231784.6405 -223265.8717 73.4891 25.0098 68.3617 534110.6175 1.1187 1.0708 PRESSURE: 10720 -75.6425 -9.20635 -77.2898 22.7633 61.5288 32.0048 -37.4852 59.6464 -173.97 GPRESSURE: 10720 -35.2932 4.4037 -36.7609 -30.6059 112.509 22.9211 -17.9443 71.5034 -140.875 PRESSAVG: 10720 -85.3806 -4.44208 -127.822 26.366 102.185 84.8426 -89.1088 105.196 -45.3407 GPRESSAVG: 10720 -83.4764 -9.1657 -122.773 27.5053 100.454 85.4636 -91.1509 105.25 -45.2495 TIMING: 10720 CPU: 28.3604, 0.00254224/step Wall: 28.3604, 0.00254224/step, 5.64943e-05 hours remaining, 207.664062 MB of memory in use. ENERGY: 10720 253.0053 830.2766 1639.3539 35.5019 -266522.0439 31913.9653 69.3275 0.0000 8469.7934 -223310.8201 73.4544 -231780.6135 -223283.2339 73.4477 -62.6947 -21.2196 534251.1018 -9.5120 -9.4240 PRESSURE: 10760 -104.249 -100.217 -135.07 -29.0844 41.7757 27.2684 -38.7975 17.566 64.2456 GPRESSURE: 10760 -87.6923 -106.929 -108.688 1.36925 89.4662 70.7151 -30.7256 -16.6653 125.017 PRESSAVG: 10760 -72.7691 -71.101 -104.22 -15.3495 133.682 -14.6763 -34.3044 -7.46551 -59.3121 GPRESSAVG: 10760 -73.7146 -65.9995 -110.456 -23.3314 136.692 -14.9884 -31.3997 -4.79124 -62.2008 TIMING: 10760 CPU: 28.4621, 0.00254293/step Wall: 28.4621, 0.00254293/step, 2.82548e-05 hours remaining, 207.664062 MB of memory in use. ENERGY: 10760 263.6973 825.2569 1641.2824 36.8903 -266738.9875 32059.4546 68.1239 0.0000 8546.1249 -223298.1573 74.1164 -231844.2821 -223270.1904 73.6314 0.5907 42.2638 534065.9685 0.5335 0.2588 PRESSURE: 10800 -57.1257 14.7211 -43.4573 63.0158 185.252 76.7489 89.446 67.0672 114.288 GPRESSURE: 10800 -22.1559 16.9202 -55.6943 67.1201 218.903 52.0483 88.2023 39.3346 173.677 PRESSAVG: 10800 -33.5354 15.0727 -51.734 77.6052 75.204 81.5364 66.1567 69.2095 -43.0683 GPRESSAVG: 10800 -35.5513 14.4741 -53.8167 86.285 74.7821 82.1541 69.1308 63.211 -39.8897 TIMING: 10800 CPU: 28.5642, 0.00255265/step Wall: 28.5642, 0.00255265/step, 0 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: 10800 238.6597 811.0327 1652.5034 37.2147 -266802.7719 32185.0973 71.5664 0.0000 8501.7714 -223304.9264 73.7318 -231806.6978 -223279.1497 73.5759 80.8049 123.4745 534107.7641 -0.4666 -0.2196 TCL: Setting parameter langevintemp to 77 TCL: Setting parameter langevinpistontemp to 77 TCL: Running for 600 steps PRESSURE: 10800 -57.8799 15.8233 -45.6586 64.1181 185.464 77.6626 87.2444 67.9814 113.481 GPRESSURE: 10800 -22.3069 17.0018 -55.702 67.2018 219.073 52.1233 88.1944 39.4102 173.53 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10800 238.6597 811.0327 1652.5034 37.2147 -266802.7724 32185.0973 71.5664 0.0000 8501.5124 -223305.1858 73.7295 -231806.6982 -223278.8901 73.7295 80.3549 123.4322 534107.7641 80.3549 123.4322 PRESSURE: 10840 -52.44 63.574 -98.8425 84.2489 240.362 5.17225 -10.1239 -4.39935 -25.0348 GPRESSURE: 10840 -24.1841 82.4251 -58.3626 41.3947 266.354 -55.0083 -43.7144 13.9038 43.0839 PRESSAVG: 10840 -112.719 -24.1525 -84.3098 9.5683 112.409 43.4371 31.11 31.8242 17.0662 GPRESSAVG: 10840 -111.773 -25.7295 -82.0378 11.3398 113.907 38.2447 25.9985 34.6149 14.8223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10840 CPU: 28.6721, 0.00254976/step Wall: 28.6721, 0.00254976/step, 0.000396629 hours remaining, 207.664062 MB of memory in use. ENERGY: 10840 254.3380 825.4380 1649.4338 36.1137 -266822.6917 32194.4654 68.8975 0.0000 8514.1573 -223279.8481 73.8392 -231794.0054 -223251.9797 73.8526 54.2957 95.0846 534466.0028 5.5852 5.6522 PRESSURE: 10880 11.1518 -54.5086 -20.8994 18.3252 33.8114 8.65371 9.16733 -5.21353 -37.0434 GPRESSURE: 10880 68.0058 -67.1344 -43.3197 24.0504 73.0192 -18.7559 18.9088 19.7163 -6.97965 PRESSAVG: 10880 -7.37932 -5.33622 -94.1633 36.4442 57.7457 19.9992 -29.1997 12.8391 -52.1013 GPRESSAVG: 10880 -5.68489 -8.26197 -96.245 31.6839 54.754 22.5833 -26.9339 12.946 -50.6825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10880 CPU: 28.7739, 0.00254571/step Wall: 28.7739, 0.00254571/step, 0.000367713 hours remaining, 207.664062 MB of memory in use. ENERGY: 10880 257.1466 800.8150 1656.1479 38.9346 -266697.6893 32092.7584 65.1953 0.0000 8515.0991 -223271.5925 73.8474 -231786.6916 -223244.6877 73.7839 2.6400 44.6818 534744.4890 -0.5783 -0.5378 PRESSURE: 10920 -66.2926 -89.5897 -116.891 -11.3275 164.753 60.3546 -145.449 36.9943 14.2946 GPRESSURE: 10920 -31.4233 -80.3866 -124.404 -24.2801 194.86 69.052 -134.992 11.6689 73.1834 PRESSAVG: 10920 -77.2511 -4.24333 -75.8179 71.2282 57.9805 55.3457 -80.7131 34.8734 31.2015 GPRESSAVG: 10920 -77.1664 -1.96054 -70.0129 72.0586 56.5475 59.1003 -79.6904 34.5557 32.0644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10920 CPU: 28.8757, 0.00254478/step Wall: 28.8757, 0.00254478/step, 0.000339304 hours remaining, 207.664062 MB of memory in use. ENERGY: 10920 258.5616 808.6518 1660.9775 36.1823 -266816.7708 32177.1538 62.1015 0.0000 8542.7911 -223270.3514 74.0875 -231813.1425 -223242.6775 73.7138 37.5849 78.8733 534495.5057 3.9770 3.8152 PRESSURE: 10960 -136.582 3.05549 -104.731 72.8144 125.79 63.8494 -130.173 25.0957 -167.373 GPRESSURE: 10960 -91.7539 15.7683 -170.483 64.3795 140.471 77.5681 -74.8201 6.92168 -97.8541 PRESSAVG: 10960 50.341 -18.9014 -124.498 60.3683 -6.14882 50.2198 -154.854 21.2798 -54.0162 GPRESSAVG: 10960 50.4672 -22.3906 -130.448 62.3815 -3.45804 44.8474 -152.096 18.1999 -56.4012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10960 CPU: 28.9774, 0.00254258/step Wall: 28.9774, 0.00254258/step, 0.00031076 hours remaining, 207.664062 MB of memory in use. ENERGY: 10960 247.7202 839.2689 1633.9498 35.8195 -266597.8837 31971.6859 67.5069 0.0000 8567.6999 -223234.2326 74.3035 -231801.9325 -223205.1133 73.8549 -59.3884 -16.3791 534734.9535 -3.2747 -3.1307 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11000 -285.604 -59.8501 -173.833 -5.71313 -203.329 64.7514 -171.208 6.02665 -281.851 GPRESSURE: 11000 -253.275 -76.5473 -127.345 16.063 -169.872 96.7668 -183.255 -19.2468 -225.719 PRESSAVG: 11000 -20.9225 -48.4072 -143.232 16.3426 92.3495 115.989 -155.296 64.793 -50.5067 GPRESSAVG: 11000 -22.3021 -38.978 -137.571 10.9967 90.108 122.231 -160.097 62.6038 -46.5047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11000 CPU: 29.108, 0.00326592/step Wall: 29.108, 0.00326592/step, 0.00036288 hours remaining, 207.648438 MB of memory in use. ENERGY: 11000 253.2352 822.5791 1644.0683 35.3578 -266259.9904 31622.0982 72.5463 0.0000 8589.4923 -223220.6132 74.4925 -231810.1055 -223194.5880 74.0904 -256.9278 -216.2885 535292.6906 6.9734 7.1004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 PRESSURE: 11040 -93.1456 -8.44041 -121.021 43.8993 6.21056 113.008 -87.2645 73.4613 -91.954 GPRESSURE: 11040 -65.4008 -38.1257 -111.179 62.1451 58.3509 59.9226 -103.812 94.1288 -54.7418 PRESSAVG: 11040 -0.15645 -39.1132 -119.499 12.0066 27.6318 120.827 -95.1244 70.6275 -21.7268 GPRESSAVG: 11040 2.61815 -44.0119 -121.022 18.6343 26.2962 121.697 -93.8281 70.9379 -23.4551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11040 CPU: 29.2127, 0.00261638/step Wall: 29.2127, 0.00261638/step, 0.000261638 hours remaining, 207.648438 MB of memory in use. ENERGY: 11040 247.7987 828.7832 1655.3657 37.7903 -266579.7589 31943.1107 74.0552 0.0000 8583.7502 -223209.1048 74.4427 -231792.8551 -223180.4927 74.2746 -59.6297 -20.5972 534929.3492 1.9162 1.8198 PRESSURE: 11080 -152.611 88.309 -34.9697 117.355 192.966 43.9356 -7.62018 50.7637 243.003 GPRESSURE: 11080 -111.745 63.3764 1.98229 119.756 223.025 18.9257 -44.2742 125.026 295.357 PRESSAVG: 11080 -107.955 30.1067 -110.548 71.3615 32.6654 69.9746 -85.1599 50.7282 79.7562 GPRESSAVG: 11080 -108.446 31.0645 -117.894 69.538 33.9598 69.1439 -83.8094 53.0659 78.9971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11080 CPU: 29.3143, 0.00254/step Wall: 29.3143, 0.00254/step, 0.000225778 hours remaining, 207.648438 MB of memory in use. ENERGY: 11080 251.6137 823.9042 1653.2343 38.8875 -266822.3674 32269.3699 74.2052 0.0000 8536.9001 -223174.2525 74.0364 -231711.1526 -223145.3932 74.2629 94.4524 135.5459 534638.7798 1.4888 1.5036 PRESSURE: 11120 -137.917 35.7445 -77.9551 7.98626 -2.06033 17.1592 -19.2799 47.2314 -30.8035 GPRESSURE: 11120 -109.347 17.1407 -47.9788 11.2744 42.402 19.317 -53.2592 45.2349 17.754 PRESSAVG: 11120 -62.707 79.8698 -148.374 75.1277 53.4416 69.3189 -109.985 93.7571 17.6082 GPRESSAVG: 11120 -65.4543 78.8072 -144.566 77.4127 55.8931 70.8363 -109.014 94.6224 17.7098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11120 CPU: 29.416, 0.00254206/step Wall: 29.416, 0.00254206/step, 0.000197716 hours remaining, 207.648438 MB of memory in use. ENERGY: 11120 258.6848 821.6515 1651.2189 37.5622 -266701.5450 32102.0522 70.6480 0.0000 8571.1973 -223188.5301 74.3339 -231759.7274 -223162.1634 74.2764 -56.9271 -16.3971 534730.7228 2.7809 2.7162 PRESSURE: 11160 -52.9473 27.7705 -115.361 13.3114 69.1793 -25.8804 -57.5272 9.3406 -31.7397 GPRESSURE: 11160 -21.2197 22.1665 -106.475 9.64349 101.133 -53.7527 -83.2075 19.0695 25.1298 PRESSAVG: 11160 -32.9337 24.8614 -105.752 -3.25856 34.1335 63.7555 -46.2896 93.4371 8.8823 GPRESSAVG: 11160 -32.3087 24.137 -108.494 -6.48877 32.1258 60.7536 -45.8785 95.8408 10.485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11160 CPU: 29.5175, 0.00253815/step Wall: 29.5175, 0.00253815/step, 0.00016921 hours remaining, 207.648438 MB of memory in use. ENERGY: 11160 245.9498 821.3914 1647.5545 38.6279 -266627.6556 32105.0614 67.4097 0.0000 8526.9666 -223174.6944 73.9503 -231701.6610 -223148.9523 74.1452 -5.1692 35.0142 534673.6077 3.3607 3.4340 PRESSURE: 11200 -43.503 17.7741 -73.9551 41.2656 43.4995 93.3128 -39.7595 116.232 157.945 GPRESSURE: 11200 30.9228 13.1769 -73.5828 25.3053 65.0163 18.7029 -22.2803 128.867 182.728 PRESSAVG: 11200 -46.5981 2.26457 -117.439 3.03627 -5.71745 18.8793 -73.6119 49.5305 49.3579 GPRESSAVG: 11200 -47.3414 1.4766 -114.833 6.99185 -4.56982 22.0339 -74.4137 45.7978 49.2536 TIMING: 11200 CPU: 29.6191, 0.00253909/step Wall: 29.6191, 0.00253909/step, 0.00014106 hours remaining, 207.648438 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: 11200 254.8996 804.5627 1648.1493 34.6107 -266806.8023 32210.2054 67.4095 0.0000 8619.0286 -223167.9365 74.7487 -231786.9651 -223140.6990 74.2273 52.6473 92.8890 534446.3654 -0.9859 -0.8859 PRESSURE: 11240 18.2337 -12.3204 -142.824 66.7904 -4.02231 82.2439 -123.3 90.5535 -104.132 GPRESSURE: 11240 87.4718 -6.77018 -101.233 36.3923 -14.413 112.209 -157.543 35.2533 -39.6472 PRESSAVG: 11240 -97.0716 -9.41394 -97.1669 45.8717 88.9542 61.2725 -68.2556 80.9186 -5.14696 GPRESSAVG: 11240 -95.4716 -6.43525 -99.4358 45.0484 86.3231 55.4183 -66.8226 83.1875 -3.99202 TIMING: 11240 CPU: 29.7208, 0.00254386/step Wall: 29.7208, 0.00254386/step, 0.000113061 hours remaining, 207.648438 MB of memory in use. ENERGY: 11240 257.6322 811.8663 1643.2383 41.6199 -266622.3599 32065.5547 66.9265 0.0000 8575.8685 -223159.6535 74.3744 -231735.5220 -223132.9119 74.5496 -29.9736 11.1372 534356.6719 -4.4214 -4.3802 PRESSURE: 11280 -117.867 18.0086 -20.465 148.525 65.7748 81.4848 -27.6722 71.3118 106.581 GPRESSURE: 11280 -43.5838 -4.48653 1.78135 162.168 95.9969 97.0839 -14.7412 43.7426 118.518 PRESSAVG: 11280 -13.5612 -39.1514 -68.2721 70.3274 14.0633 40.7612 -59.6706 38.3347 2.8338 GPRESSAVG: 11280 -12.7615 -43.9924 -67.8565 70.0818 12.5387 49.3044 -56.5155 36.0075 2.74617 TIMING: 11280 CPU: 29.8224, 0.00253914/step Wall: 29.8224, 0.00253914/step, 8.4638e-05 hours remaining, 207.648438 MB of memory in use. ENERGY: 11280 268.1126 803.5210 1643.8472 32.5313 -266732.5285 32146.5174 69.3608 0.0000 8605.2451 -223163.3930 74.6291 -231768.6381 -223136.5774 74.5776 18.1629 56.9772 534157.2567 1.1120 0.8411 PRESSURE: 11320 -92.652 -70.2676 -100.724 76.107 7.20827 -26.1003 -121.474 -44.4924 5.67054 GPRESSURE: 11320 -36.3395 -34.3971 -77.0626 67.8777 26.2806 -36.7719 -132.252 -37.1544 46.3148 PRESSAVG: 11320 -53.0099 17.8577 -62.1198 161.64 49.5113 32.5069 -77.0495 17.3163 -17.3462 GPRESSAVG: 11320 -54.5797 21.0232 -62.0955 161.503 52.3713 29.7405 -81.2006 16.8529 -18.608 TIMING: 11320 CPU: 29.9236, 0.00253052/step Wall: 29.9236, 0.00253052/step, 5.62339e-05 hours remaining, 207.648438 MB of memory in use. ENERGY: 11320 253.0565 814.5514 1651.8330 40.3172 -266581.9362 32024.1995 67.6400 0.0000 8569.2822 -223161.0564 74.3173 -231730.3386 -223132.7103 74.5822 -26.5911 12.0853 534240.5290 -6.9483 -6.9388 PRESSURE: 11360 -25.7655 -25.0046 -61.4578 38.035 -20.543 19.7877 -103.894 19.8974 84.0228 GPRESSURE: 11360 12.6116 -15.6217 -77.7093 102.225 -2.51606 7.78273 -120.627 15.4186 150.57 PRESSAVG: 11360 -72.0977 13.2783 -68.0342 118.719 -12.8338 25.1942 -102.779 14.0648 78.7436 GPRESSAVG: 11360 -68.689 15.5622 -66.6229 121.255 -14.4956 20.1831 -105.303 16.86 77.3561 TIMING: 11360 CPU: 30.0247, 0.00252637/step Wall: 30.0247, 0.00252638/step, 2.80708e-05 hours remaining, 207.664062 MB of memory in use. ENERGY: 11360 251.4066 821.6829 1639.7302 39.2704 -266721.3334 32135.2170 67.1570 0.0000 8617.0691 -223149.8001 74.7317 -231766.8692 -223122.1745 74.4836 12.5714 53.5551 534766.2323 -2.0626 -1.9428 PRESSURE: 11400 -94.5737 -78.3318 -71.3175 -120.097 79.8761 42.7972 -110.074 60.3665 17.2003 GPRESSURE: 11400 -55.084 -109.952 -64.5274 -135.786 116.244 50.6658 -61.5023 66.001 67.6942 PRESSAVG: 11400 -41.5261 -13.644 -30.3169 -7.94171 58.1758 34.5798 -73.1507 45.707 -0.333074 GPRESSAVG: 11400 -46.9702 -16.74 -27.2974 -12.9154 59.7661 34.7272 -70.0974 43.9606 2.90819 TIMING: 11400 CPU: 30.1258, 0.00252917/step Wall: 30.1258, 0.00252917/step, 0 hours remaining, 207.664062 MB of memory in use. ENERGY: 11400 253.6678 820.1547 1654.5055 39.3716 -266649.3563 32060.5725 67.4448 0.0000 8598.6840 -223154.9554 74.5722 -231753.6394 -223129.0539 74.8255 0.8342 42.9515 534758.3638 5.4389 5.2347 TCL: Setting parameter langevintemp to 78 TCL: Setting parameter langevinpistontemp to 78 TCL: Running for 600 steps PRESSURE: 11400 -96.9966 -77.4272 -71.0141 -119.193 81.7358 46.1224 -109.77 63.6917 18.2092 GPRESSURE: 11400 -54.9566 -109.993 -64.5256 -135.826 116.339 50.7076 -61.5004 66.0428 67.551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 11400 253.6678 820.1547 1654.5055 39.3716 -266649.3561 32060.5725 67.4448 0.0000 8598.4204 -223155.2188 74.5700 -231753.6392 -223129.4639 74.5700 0.9828 42.9779 534758.3638 0.9828 42.9779 PRESSURE: 11440 24.9793 126.485 -65.316 23.8287 -80.7265 84.8224 -50.7746 82.422 -75.9026 GPRESSURE: 11440 63.9883 162.902 -47.3179 22.3547 -38.1125 62.2884 -41.8287 95.7722 -29.9037 PRESSAVG: 11440 -2.53889 25.7271 -85.5903 -44.7276 -18.2192 54.3661 -100.269 64.4733 59.431 GPRESSAVG: 11440 1.81137 24.6681 -85.178 -44.652 -19.6994 57.0084 -102.945 61.3564 56.1036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11440 CPU: 30.2333, 0.00254338/step Wall: 30.2333, 0.00254338/step, 0.000395636 hours remaining, 207.664062 MB of memory in use. ENERGY: 11440 254.2895 810.8556 1651.5111 38.2866 -266543.1789 31951.4764 68.1769 0.0000 8650.6016 -223117.9813 75.0225 -231768.5829 -223089.8522 74.8426 -43.8833 -1.3426 534928.8915 12.8910 12.7385 PRESSURE: 11480 -103.142 123.909 -52.9364 27.6101 -162.08 107.482 -16.0389 52.6989 -140.822 GPRESSURE: 11480 -87.588 73.2212 -79.5503 38.9344 -99.0023 46.2636 -6.85651 104.254 -99.4298 PRESSAVG: 11480 -54.4353 -3.75561 -49.6988 -111.485 56.9548 89.3403 -21.5644 58.1516 2.39103 GPRESSAVG: 11480 -56.306 -4.40517 -53.7591 -111.07 59.0424 85.9701 -20.9697 66.3994 1.6525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11480 CPU: 30.3347, 0.00253557/step Wall: 30.3347, 0.00253557/step, 0.000366249 hours remaining, 207.664062 MB of memory in use. ENERGY: 11480 263.1251 811.2519 1645.0424 37.9190 -266324.5798 31840.0954 70.1095 0.0000 8559.1942 -223097.8422 74.2298 -231657.0364 -223072.3497 74.6411 -135.3478 -95.3400 535174.1795 1.6368 1.4630 PRESSURE: 11520 -210.375 -88.4334 -141.924 -145.211 13.2053 44.902 -117.337 -15.2559 -105.783 GPRESSURE: 11520 -175.322 -96.498 -123.827 -76.2866 54.7898 56.3463 -135.362 -0.63782 -54.6728 PRESSAVG: 11520 -45.8031 15.4624 -111.488 -57.6704 43.45 50.7656 -80.2813 -11.3902 13.1599 GPRESSAVG: 11520 -47.879 18.5116 -109.816 -58.8703 43.104 50.4764 -76.3628 -14.7203 16.1034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11520 CPU: 30.4368, 0.00255225/step Wall: 30.4368, 0.00255225/step, 0.0003403 hours remaining, 207.664062 MB of memory in use. ENERGY: 11520 248.4348 821.2376 1654.9235 37.0813 -266491.7922 31936.3159 68.1241 0.0000 8623.6126 -223102.0624 74.7884 -231725.6750 -223075.0587 74.8201 -100.9843 -58.4018 534723.4230 3.6023 3.7761 PRESSURE: 11560 -77.9226 31.2859 -61.7595 11.3946 -73.8382 140.75 -56.7431 92.3233 -2.76077 GPRESSURE: 11560 -33.7972 40.4015 -86.0941 -69.0673 -22.9142 96.8391 -30.7323 107.309 29.6631 PRESSAVG: 11560 -37.2467 4.87094 -88.8656 -33.6258 68.179 129.187 -67.41 71.0576 9.59731 GPRESSAVG: 11560 -37.4081 1.03353 -87.2943 -29.5482 68.8129 131.408 -73.735 70.8607 9.66158 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11560 CPU: 30.5385, 0.00254383/step Wall: 30.5385, 0.0025438/step, 0.000310909 hours remaining, 207.664062 MB of memory in use. ENERGY: 11560 247.1287 834.4836 1651.9349 37.7732 -266547.1315 31967.9859 68.6497 0.0000 8654.1584 -223085.0171 75.0533 -231739.1755 -223058.5965 75.1710 -51.5072 -9.0161 534864.4801 13.5099 13.6888 PRESSURE: 11600 84.6088 35.0663 -76.6573 41.0897 133.052 35.5991 -62.6497 -2.43732 124.928 GPRESSURE: 11600 141.296 41.2106 -74.6276 49 178.554 65.032 -67.1139 -1.57916 148.779 PRESSAVG: 11600 -28.5972 -2.57877 -76.3585 -5.46788 39.5009 76.8789 -66.1227 39.5514 -32.3054 GPRESSAVG: 11600 -26.2913 -2.91143 -79.8585 -9.88602 36.5793 73.9086 -62.7863 38.7288 -32.553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11600 CPU: 30.6403, 0.00254356/step Wall: 30.6403, 0.00254359/step, 0.000282622 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: 11600 255.9023 827.0611 1651.2727 38.6167 -266829.6271 32227.2786 66.4121 0.0000 8682.6595 -223080.4241 75.3005 -231763.0836 -223053.9476 75.0726 114.1964 156.2097 534192.8134 -7.1339 -7.4217 PRESSURE: 11640 29.8188 -19.4202 -63.0076 42.9568 -20.3513 115.458 -52.2499 107.191 -123.71 GPRESSURE: 11640 69.5698 -24.4357 -41.811 54.2944 27.3377 107.407 -32.953 114.416 -86.4263 PRESSAVG: 11640 10.3208 18.6085 -66.9653 57.851 -70.7892 21.7775 -55.2086 -0.231165 53.7268 GPRESSAVG: 11640 10.3603 16.0183 -64.3472 59.061 -68.0784 25.4127 -55.2817 -3.93158 51.5318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11640 CPU: 30.7418, 0.00253854/step Wall: 30.7418, 0.00253854/step, 0.000253854 hours remaining, 207.664062 MB of memory in use. ENERGY: 11640 258.7745 818.9786 1649.9064 36.4580 -266491.2950 31946.3611 68.9352 0.0000 8646.9747 -223064.9067 74.9910 -231711.8813 -223035.6560 74.9843 -38.0809 3.4937 534593.5923 -2.2472 -2.0621 PRESSURE: 11680 -245.342 -40.1576 -85.5647 37.2174 45.4837 50.633 -54.6311 84.9439 32.6344 GPRESSURE: 11680 -161.554 -43.9357 -124.05 100.932 45.5347 32.2525 -54.9933 97.8709 66.5195 PRESSAVG: 11680 -63.2454 1.18632 -49.8027 70.3017 42.6668 100.46 -31.0515 110.309 26.7309 GPRESSAVG: 11680 -65.1711 8.73998 -52.3267 71.3757 42.8897 101.003 -30.7766 108.163 28.0549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11680 CPU: 30.8438, 0.00255002/step Wall: 30.8438, 0.00255002/step, 0.000226669 hours remaining, 207.664062 MB of memory in use. ENERGY: 11680 259.6315 832.8791 1643.2333 36.9571 -266419.7552 31870.7636 69.3124 0.0000 8629.6481 -223077.3300 74.8408 -231706.9781 -223050.6080 74.9315 -55.7415 -16.5000 534768.8437 2.0507 1.9245 PRESSURE: 11720 -139.987 -24.1164 -50.3673 73.7293 -6.46506 104.29 -14.9977 156.696 52.2629 GPRESSURE: 11720 -84.6674 -50.3247 -56.5845 60.2211 21.4757 89.3386 -4.66622 131.315 98.8237 PRESSAVG: 11720 -140.128 -10.94 -91.9617 76.8825 63.4556 77.9564 -59.5528 124.812 83.7358 GPRESSAVG: 11720 -138.523 -8.89738 -90.283 75.2646 62.6818 80.0488 -61.3841 126.256 83.2885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11720 CPU: 30.9458, 0.00255017/step Wall: 30.9458, 0.00255017/step, 0.000198347 hours remaining, 207.648438 MB of memory in use. ENERGY: 11720 263.0368 828.2250 1648.0435 36.5844 -266688.2327 32038.7425 70.6446 0.0000 8731.1286 -223071.8273 75.7209 -231802.9559 -223045.4417 75.4058 -31.3965 11.8773 534704.4118 2.3544 2.4824 PRESSURE: 11760 -147.241 26.6986 -85.1791 74.0129 -86.2196 32.9572 -45.6249 74.576 66.2407 GPRESSURE: 11760 -102.299 73.5225 -70.7312 17.1204 -55.7559 63.7065 -43.2025 71.2116 109.416 PRESSAVG: 11760 -18.2286 -6.76489 -60.1931 70.3035 25.1363 13.1231 -30.5286 59.4855 22.245 GPRESSAVG: 11760 -15.4699 -13.4123 -58.3698 73.3714 23.323 8.99617 -26.9766 61.1792 21.3936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11760 CPU: 31.0474, 0.00254024/step Wall: 31.0474, 0.00254024/step, 0.00016935 hours remaining, 207.648438 MB of memory in use. ENERGY: 11760 265.2053 820.7390 1652.0379 37.6756 -266669.8758 32087.2460 66.8836 0.0000 8666.9217 -223073.1666 75.1640 -231740.0883 -223046.2613 75.2861 -55.7399 -16.2129 534677.1094 9.7176 9.7489 PRESSURE: 11800 -161.514 -9.64382 41.5552 14.0836 -115.633 78.6589 126.249 99.0146 -132.586 GPRESSURE: 11800 -117.347 15.7435 63.9549 39.0063 -60.9588 64.9454 106.472 86.4915 -108.734 PRESSAVG: 11800 -101.545 31.9486 -59.1164 64.2709 22.9746 17.9151 11.4252 51.5458 112.349 GPRESSAVG: 11800 -104.658 35.4477 -64.6037 62.0773 26.7263 22.3234 11.8949 49.6996 111.791 TIMING: 11800 CPU: 31.1491, 0.00254146/step Wall: 31.1491, 0.00254146/step, 0.000141192 hours remaining, 207.648438 MB of memory in use. ENERGY: 11800 248.8051 815.3869 1655.3383 35.7994 -266429.9620 31914.2233 62.8573 0.0000 8625.3173 -223072.2343 74.8032 -231697.5516 -223045.7134 75.2186 -136.5778 -95.6799 535197.5032 11.2596 11.2863 PRESSURE: 11840 -81.6249 51.7513 -118.802 67.4849 -152.046 -22.269 -54.0777 -25.2811 -225.143 GPRESSURE: 11840 -77.3945 16.5987 -101.419 113.645 -100.718 10.0555 -69.0387 -8.17973 -159.821 PRESSAVG: 11840 31.9709 -19.3543 4.60151 -2.80416 -6.04485 45.5084 79.2284 52.7762 -13.9359 GPRESSAVG: 11840 29.9382 -20.5723 11.799 -1.36492 -8.57333 41.1622 79.3076 57.28 -9.97945 TIMING: 11840 CPU: 31.2509, 0.00254509/step Wall: 31.2509, 0.00254509/step, 0.000113115 hours remaining, 207.648438 MB of memory in use. ENERGY: 11840 264.6857 831.6026 1653.8716 39.7991 -266511.0928 31924.4868 64.4976 0.0000 8665.8744 -223066.2750 75.1550 -231732.1494 -223038.8585 75.1602 -152.9382 -112.6446 534920.6584 3.9967 3.7951 PRESSURE: 11880 -85.3136 -17.318 24.9337 19.6809 -70.2921 28.9952 39.8768 7.01684 -38.8993 GPRESSURE: 11880 -7.29643 -44.8507 -51.7824 42.8126 -43.3808 -9.6812 37.2415 3.78203 -22.2185 PRESSAVG: 11880 40.749 10.3334 -69.0914 45.6407 -61.7762 4.9671 -29.236 -8.69975 -3.50066 GPRESSAVG: 11880 38.7341 8.7541 -71.3602 46.0352 -60.0357 8.16473 -32.2819 -10.0635 -3.42742 TIMING: 11880 CPU: 31.3521, 0.00252917/step Wall: 31.3521, 0.00252917/step, 8.43055e-05 hours remaining, 207.648438 MB of memory in use. ENERGY: 11880 255.6753 828.0785 1650.9694 37.7993 -266652.8429 32021.2488 66.1840 0.0000 8716.6824 -223076.2052 75.5956 -231792.8876 -223049.9495 75.3413 -64.8350 -24.2986 534452.1971 -8.1760 -8.2430 PRESSURE: 11920 -115.025 39.3619 -91.3579 50.873 -106.077 130.62 -80.4079 80.5423 -14.8582 GPRESSURE: 11920 -65.5525 32.7666 -111.558 48.2457 -76.9963 158.297 -82.6612 77.1729 25.6025 PRESSAVG: 11920 6.74227 -11.8598 -54.3362 11.1606 -19.621 35.1726 -36.3271 0.555988 -9.9014 GPRESSAVG: 11920 10.1319 -10.8533 -54.2816 9.27394 -19.7572 29.3396 -34.8735 1.27244 -13.2347 TIMING: 11920 CPU: 31.4539, 0.00254531/step Wall: 31.4539, 0.00254531/step, 5.65624e-05 hours remaining, 207.648438 MB of memory in use. ENERGY: 11920 266.0342 819.6625 1654.0920 36.3543 -266635.0348 32090.3097 67.5304 0.0000 8623.5110 -223077.5406 74.7876 -231701.0516 -223050.0087 75.1500 -78.6532 -38.9821 534701.4082 -7.5934 -7.6200 PRESSURE: 11960 41.5301 -4.45606 -95.2985 48.6482 8.88 142.032 -79.7395 93.857 74.5726 GPRESSURE: 11960 85.7956 0.428001 -79.6917 67.8734 68.4993 129.91 -95.836 146.3 96.2271 PRESSAVG: 11960 -22.7828 39.772 -83.9314 72.6064 74.7938 104.693 -77.6158 53.7664 -0.234428 GPRESSAVG: 11960 -25.4817 32.6712 -80.888 76.7445 74.2215 105.191 -78.0923 58.8469 2.70621 TIMING: 11960 CPU: 31.5554, 0.00253784/step Wall: 31.5554, 0.00253784/step, 2.81982e-05 hours remaining, 207.648438 MB of memory in use. ENERGY: 11960 258.6157 818.0721 1640.7905 36.1340 -266702.6866 32137.0187 68.1375 0.0000 8685.0734 -223058.8446 75.3215 -231743.9181 -223030.7839 75.2162 41.6609 83.5073 534496.0858 17.2589 17.1487 PRESSURE: 12000 -76.808 12.1929 -158.479 66.1782 -37.6981 141.934 -125.327 117.255 -132.841 GPRESSURE: 12000 -25.2056 27.9091 -181.012 97.8287 -3.73765 126.429 -92.4626 147.21 -87.7772 PRESSAVG: 12000 2.82463 -8.1966 -130.882 45.5413 -0.876755 117.086 -101.932 74.1515 35.6014 GPRESSAVG: 12000 2.85449 -0.209834 -132.586 38.7594 2.45996 124.907 -101.601 67.0869 31.7955 TIMING: 12000 CPU: 31.6585, 0.00257882/step Wall: 31.6585, 0.00257882/step, 0 hours remaining, 207.648438 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: 12000 243.6370 828.2171 1644.1627 40.4503 -266550.8071 32023.6375 70.9102 0.0000 8630.6141 -223069.1781 74.8492 -231699.7923 -223041.7381 75.3257 -82.4489 -38.9068 534814.2306 12.5164 12.3700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 79 TCL: Setting parameter langevinpistontemp to 79 TCL: Running for 600 steps PRESSURE: 12000 -76.1722 13.8813 -159 67.8667 -36.7693 140.458 -125.849 115.779 -126.975 GPRESSURE: 12000 -25.176 27.8507 -180.853 97.7703 -3.72547 126.409 -92.3041 147.19 -87.6773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 243.6370 828.2171 1644.1627 40.4503 -266550.8069 32023.6375 70.9102 0.0000 8630.3479 -223069.4443 74.8469 -231699.7922 -223042.6473 74.8469 -79.9723 -38.8596 534814.2306 -79.9723 -38.8596 PRESSURE: 12040 -10.0869 -72.3395 -80.9774 -3.45905 14.3262 95.1651 -41.2832 113.412 -88.313 GPRESSURE: 12040 36.4415 -95.1609 -63.1055 67.7182 45.1343 66.5907 -41.9073 163.628 -44.4981 PRESSAVG: 12040 -8.95494 16.6817 -52.2878 78.3127 31.9966 97.148 -15.1191 100.05 -42.7634 GPRESSAVG: 12040 -8.13771 14.9447 -54.3911 81.0395 28.2296 89.0786 -9.57514 107.786 -39.9781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12040 CPU: 31.7823, 0.00254851/step Wall: 31.7823, 0.00254851/step, 0.000396435 hours remaining, 207.648438 MB of memory in use. ENERGY: 12040 252.9896 850.0462 1646.5237 36.1674 -266672.1920 32085.2966 67.8460 0.0000 8686.2426 -223047.0798 75.3316 -231733.3224 -223018.7689 75.2412 -28.0246 12.3592 534850.5739 -6.5739 -6.6287 PRESSURE: 12080 -83.3533 65.8207 12.8569 103.252 -34.6544 25.3905 47.6224 46.5253 -135.644 GPRESSURE: 12080 -60.9604 69.491 -3.72272 56.692 -8.20045 42.5947 3.06804 18.7009 -57.2375 PRESSAVG: 12080 26.7408 15.9431 -74.246 75.0411 12.6058 68.8808 -39.0477 91.2372 -21.3868 GPRESSAVG: 12080 29.7247 15.9327 -72.9556 78.1251 9.40164 72.916 -50.4718 84.659 -20.2508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12080 CPU: 31.884, 0.00254309/step Wall: 31.884, 0.00254309/step, 0.000367335 hours remaining, 207.648438 MB of memory in use. ENERGY: 12080 256.5988 818.5142 1658.1297 36.9927 -266518.8093 31952.6685 67.4370 0.0000 8670.3250 -223058.1434 75.1936 -231728.4684 -223035.2955 75.1942 -84.5506 -42.1328 534862.5006 5.9866 6.2919 PRESSURE: 12120 -166.789 -28.3034 -152.088 -4.83559 -39.1129 117.761 -102.213 127.92 -29.0754 GPRESSURE: 12120 -125.447 36.8062 -133.966 -103.294 -20.3925 117.205 -70.8988 138.277 34.9507 PRESSAVG: 12120 -51.9966 4.96894 -74.0693 29.3203 80.0247 61.9631 -35.5034 76.7131 -10.4562 GPRESSAVG: 12120 -51.0384 9.59257 -73.4932 25.2007 81.2107 65.2991 -28.1931 73.6993 -12.9579 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12120 CPU: 31.9859, 0.00254522/step Wall: 31.9859, 0.00254521/step, 0.000339361 hours remaining, 207.648438 MB of memory in use. ENERGY: 12120 247.0323 802.9580 1647.8952 36.9520 -266448.7879 31896.8976 67.2990 0.0000 8697.3571 -223052.3968 75.4280 -231749.7540 -223023.5912 75.1931 -78.3256 -36.9631 534832.1755 5.8573 5.7381 PRESSURE: 12160 -27.3415 15.2112 -84.9907 25.5709 74.3722 12.0544 -40.3975 -11.5669 -127.091 GPRESSURE: 12160 8.28713 5.37438 -80.4483 41.706 135.088 -19.6174 -48.0785 44.4693 -100.296 PRESSAVG: 12160 -14.8025 9.64288 -129.867 27.6999 32.7341 77.1523 -75.8069 70.7532 -1.32968 GPRESSAVG: 12160 -17.0975 9.73714 -129.848 26.4449 35.2906 68.9204 -78.1177 73.7897 -1.41456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12160 CPU: 32.0873, 0.0025354/step Wall: 32.0873, 0.00253541/step, 0.000309883 hours remaining, 207.648438 MB of memory in use. ENERGY: 12160 257.0491 833.4221 1646.6507 41.6999 -266696.6788 32095.7615 66.9617 0.0000 8715.9668 -223039.1669 75.5894 -231755.1337 -223011.4906 75.4645 -26.6866 14.3597 534519.2595 5.5340 5.5928 PRESSURE: 12200 -54.5527 43.6516 -102.661 72.1369 67.7485 14.3967 -56.0023 -18.8609 178.118 GPRESSURE: 12200 2.84823 40.3501 -137.025 87.8127 117.058 -9.0832 -3.88122 25.0875 200.906 PRESSAVG: 12200 -62.4756 35.8529 -96.6703 48.2132 63.9314 59.3423 -59.4187 30.5568 -12.3688 GPRESSAVG: 12200 -64.059 36.8662 -94.5236 51.9893 63.9994 55.5534 -58.3273 37.4185 -11.6777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12200 CPU: 32.1893, 0.00255/step Wall: 32.1893, 0.00255/step, 0.000283333 hours remaining, 207.648438 MB of memory in use. ENERGY: 12200 253.1333 825.3847 1647.0427 35.3908 -266805.5862 32210.0973 71.6507 0.0000 8721.1459 -223041.7409 75.6343 -231762.8868 -223013.4264 75.4989 63.7714 106.9377 534248.8181 -3.6377 -3.9124 PRESSURE: 12240 92.9247 -61.2001 -71.1049 -33.6671 79.2871 83.4081 -4.691 38.7221 92.1194 GPRESSURE: 12240 160.533 -41.7786 -84.7311 -52.3479 107.647 88.8669 41.1334 2.12073 111.348 PRESSAVG: 12240 -29.4112 -2.88535 -26.192 29.8509 3.51057 65.3054 25.7635 24.3463 15.8263 GPRESSAVG: 12240 -28.264 -3.53273 -29.455 27.6534 1.06379 73.2804 29.3672 13.8127 17.2287 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12240 CPU: 32.2909, 0.0025413/step Wall: 32.2909, 0.0025413/step, 0.00025413 hours remaining, 207.648438 MB of memory in use. ENERGY: 12240 249.8758 829.5094 1636.5694 40.3480 -266695.2320 32136.7981 68.1040 0.0000 8716.4811 -223017.5463 75.5938 -231734.0274 -222988.9287 75.5136 88.1104 126.5093 534238.4940 -3.3581 -3.3238 LDB: ============= START OF LOAD BALANCING ============== 35.8942 LDB: ============== END OF LOAD BALANCING =============== 35.8944 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.8958 PRESSURE: 12280 3.00806 -68.4794 15.8875 -66.132 -19.893 69.9971 58.1183 3.9629 118.73 GPRESSURE: 12280 52.5897 -80.8011 34.6475 -78.9702 3.4941 85.6968 77.7629 25.2338 175.301 PRESSAVG: 12280 -41.4539 -21.4756 -79.4998 -11.1765 -1.67668 106.545 -14.9001 51.8247 44.2426 GPRESSAVG: 12280 -42.8489 -27.8689 -80.4345 -7.88027 0.0415139 100.257 -14.5819 55.6126 44.2244 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12280 CPU: 32.3943, 0.00258354/step Wall: 32.3943, 0.00258354/step, 0.000229648 hours remaining, 206.691406 MB of memory in use. ENERGY: 12280 253.6486 842.6897 1644.4665 37.5942 -266677.5721 32093.7952 67.1663 0.0000 8729.3589 -223008.8527 75.7055 -231738.2116 -222982.8342 75.7195 33.9485 77.1284 534112.2250 0.3707 0.4723 PRESSURE: 12320 -42.1618 -62.392 -74.1736 -58.1799 -15.884 118.178 -38.4279 84.9651 -139.52 GPRESSURE: 12320 12.256 -51.9512 -88.404 -62.3772 3.56408 158.755 -45.5437 110.447 -93.0528 PRESSAVG: 12320 -56.497 -22.1447 -54.4507 -18.5995 -10.5865 80.8462 -19.3323 29.2105 76.9481 GPRESSAVG: 12320 -54.8066 -16.8175 -58.0102 -23.614 -11.2226 88.649 -20.8872 23.2419 75.7597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12320 CPU: 32.4964, 0.00255296/step Wall: 32.4964, 0.00255296/step, 0.000198563 hours remaining, 206.691406 MB of memory in use. ENERGY: 12320 256.7909 825.6034 1644.8340 33.4719 -266482.0499 31955.4735 67.0621 0.0000 8720.6924 -222978.1218 75.6304 -231698.8141 -222952.2961 75.7564 -65.8554 -25.7443 534645.0144 3.2882 3.2435 PRESSURE: 12360 -99.5194 -51.4411 -73.118 -22.2853 -267.802 90.6678 -68.3862 104.539 23.041 GPRESSURE: 12360 -56.2013 -67.4533 -99.1289 -23.8729 -243.321 103.468 -37.3655 116.066 77.306 PRESSAVG: 12360 -8.23663 -29.0627 -45.0947 -18.967 4.17841 70.1981 -25.0814 61.2716 2.20447 GPRESSAVG: 12360 -6.93302 -29.9071 -42.2935 -21.5709 4.30327 65.5449 -25.5201 66.144 1.00655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12360 CPU: 32.5982, 0.00254611/step Wall: 32.5982, 0.00254611/step, 0.000169741 hours remaining, 206.691406 MB of memory in use. ENERGY: 12360 275.7745 821.6888 1636.1377 39.1134 -266513.7300 31945.4578 71.0162 0.0000 8740.8081 -222983.7336 75.8048 -231724.5417 -222958.3508 75.8694 -114.7601 -74.0723 534624.9070 -0.6179 -0.5411 LDB: ============= START OF LOAD BALANCING ============== 36.1508 LDB: Largest compute 5788 load 0.017632 is 15.0% of average load 0.117698 LDB: Average compute 0.001321 is 1.1% of average load 0.117698 LDB: TIME 36.1543 LOAD: AVG 0.117698 MAX 0.16445 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.691 MB LDB: TIME 36.1546 LOAD: AVG 0.117698 MAX 0.16445 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.691 MB LDB: TIME 36.1547 LOAD: AVG 0.117698 MAX 0.16445 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 36.1565 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36.1609 PRESSURE: 12400 -147.61 120.537 -17.6386 174.219 -93.5644 1.33695 1.92555 40.1058 -179.283 GPRESSURE: 12400 -147.721 98.1494 -25.6511 161.692 -18.1261 -64.7451 14.7539 103.203 -131.046 PRESSAVG: 12400 6.04863 -25.7385 -64.8609 26.7408 -57.4842 0.937049 -50.7587 33.9994 37.2942 GPRESSAVG: 12400 6.07036 -30.0027 -65.5377 30.7527 -57.6742 2.30605 -47.2352 32.4702 37.7353 TIMING: 12400 CPU: 32.7103, 0.00280167/step Wall: 32.7103, 0.00280167/step, 0.000155648 hours remaining, 207.261719 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: 12400 269.3574 818.8194 1644.8455 37.6245 -266383.3160 31847.6665 67.1310 0.0000 8716.6458 -222981.2259 75.5953 -231697.8716 -222953.1167 75.7800 -140.1524 -98.9642 534936.4123 -4.7138 -4.6228 PRESSURE: 12440 -113.245 8.40554 4.33659 95.6533 -12.7926 28.0822 7.85866 60.1214 -229.576 GPRESSURE: 12440 -74.5366 58.3186 -18.8264 150.791 27.61 57.1394 -25.8554 77.3176 -184.09 PRESSAVG: 12440 -8.62156 26.1603 -95.0212 95.446 49.0473 20.9391 -81.4598 52.3184 -5.2767 GPRESSAVG: 12440 -9.19338 26.5208 -94.0707 95.515 51.6505 22.9132 -87.6903 48.9762 -7.53767 TIMING: 12440 CPU: 32.8121, 0.00254448/step Wall: 32.8121, 0.00254448/step, 0.000113088 hours remaining, 207.261719 MB of memory in use. ENERGY: 12440 255.3795 813.4484 1648.5420 37.7981 -266517.3645 31951.5775 68.5747 0.0000 8773.6300 -222968.4143 76.0895 -231742.0443 -222938.6198 75.7919 -118.5379 -77.0056 534655.4736 11.7163 11.6398 PRESSURE: 12480 29.1926 -60.3755 -37.3374 44.1487 18.3444 5.08402 -41.506 7.7939 -69.7697 GPRESSURE: 12480 54.1065 0.162199 -1.66293 10.5193 54.868 17.0674 -36.419 -10.2501 -7.46067 PRESSAVG: 12480 -31.6145 3.4737 -38.4885 102.118 4.729 34.7001 -33.0999 49.1943 22.2843 GPRESSAVG: 12480 -31.4427 3.07825 -38.4512 105.492 2.34521 35.4686 -32.6487 55.5845 24.8146 TIMING: 12480 CPU: 32.914, 0.00254819/step Wall: 32.914, 0.00254819/step, 8.49397e-05 hours remaining, 207.261719 MB of memory in use. ENERGY: 12480 255.4681 796.5468 1651.4816 41.1244 -266777.8122 32165.5432 70.0670 0.0000 8830.2789 -222967.3021 76.5808 -231797.5810 -222938.0327 75.9604 -7.4109 33.8379 534487.3505 -1.5338 -1.4276 PRESSURE: 12520 -63.2608 18.7928 32.8575 110.701 70.8868 20.722 6.4972 42.1483 75.4376 GPRESSURE: 12520 -50.0787 20.2676 2.06691 94.7528 132.485 21.7392 -11.3666 10.5577 126.193 PRESSAVG: 12520 -20.0605 -16.3437 -19.2001 81.2069 30.7361 -3.41196 -38.0412 11.5022 -10.8216 GPRESSAVG: 12520 -25.1893 -15.2157 -16.3694 76.8376 34.6424 -6.28672 -34.6586 15.5849 -10.5309 TIMING: 12520 CPU: 33.0161, 0.00255257/step Wall: 33.0161, 0.00255257/step, 5.67238e-05 hours remaining, 207.261719 MB of memory in use. ENERGY: 12520 263.0268 814.9027 1637.4351 37.4823 -266653.0065 32128.2071 72.0197 0.0000 8759.8749 -222940.0580 75.9702 -231699.9329 -222911.4257 76.0972 27.6879 69.5330 534347.5310 -0.0487 -0.3593 PRESSURE: 12560 -59.5558 -40.5147 -13.6683 -2.9772 1.22126 -52.8308 -39.0243 -45.887 -154.467 GPRESSURE: 12560 -3.03431 -98.3026 -9.34347 4.04541 21.097 -87.3326 -74.1933 11.406 -106.855 PRESSAVG: 12560 -33.9811 58.533 -20.9279 128.114 64.9541 -22.7221 -55.7715 -6.88138 -19.4939 GPRESSAVG: 12560 -30.5401 56.0349 -18.0977 130.888 57.1148 -21.6335 -61.9633 -12.1615 -15.7093 TIMING: 12560 CPU: 33.1181, 0.00254966/step Wall: 33.1181, 0.00254966/step, 2.83295e-05 hours remaining, 207.261719 MB of memory in use. ENERGY: 12560 259.2274 814.3170 1643.5960 37.3094 -266562.6553 31986.1721 75.3751 0.0000 8832.2890 -222914.3693 76.5982 -231746.6583 -222886.3626 76.1489 -70.9338 -29.5973 534493.1353 3.8264 3.6218 PRESSURE: 12600 -145.748 103.989 -140.482 88.272 -67.9357 16.0737 -101.102 -3.72744 111.929 GPRESSURE: 12600 -107.237 140.371 -118.64 34.9004 -27.0768 9.2286 -128.423 -1.47843 155.87 PRESSAVG: 12600 -86.5226 -29.3842 -127.639 -17.2267 37.021 31.3749 -114.113 23.6314 76.6951 GPRESSAVG: 12600 -86.2229 -25.8922 -132.123 -18.3317 41.9961 34.088 -110.445 22.6853 71.4402 TIMING: 12600 CPU: 33.2194, 0.00253403/step Wall: 33.2194, 0.00253403/step, 0 hours remaining, 207.261719 MB of memory in use. ENERGY: 12600 267.2931 819.3722 1650.9983 43.0987 -266535.2026 31992.4407 72.8605 0.0000 8802.3362 -222886.8029 76.3384 -231689.1391 -222858.9825 76.3940 -33.9185 7.1854 534208.0286 9.0645 9.0711 TCL: Setting parameter langevintemp to 80 TCL: Setting parameter langevinpistontemp to 80 TCL: Running for 600 steps PRESSURE: 12600 -149.006 103.681 -140.583 87.9645 -68.067 17.534 -101.204 -2.26715 111.973 GPRESSURE: 12600 -107.032 140.363 -118.744 34.8936 -27.0947 9.12553 -128.528 -1.58144 155.989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 12600 267.2931 819.3722 1650.9983 43.0987 -266535.2029 31992.4407 72.8605 0.0000 8802.0644 -222887.0749 76.3361 -231689.1393 -222860.3590 76.3361 -35.0333 7.2877 534208.0286 -35.0333 7.2877 PRESSURE: 12640 -24.3773 26.8626 -103.636 -8.81228 -82.9575 127.83 -4.74935 88.674 -12.7464 GPRESSURE: 12640 27.9939 40.0567 -124.608 -9.80051 -48.1544 61.698 -17.1182 110.384 23.6682 PRESSAVG: 12640 -0.480952 -27.6764 -48.4704 -59.3982 -12.4217 29.5381 20.5129 2.01294 41.0428 GPRESSAVG: 12640 -2.53576 -25.3849 -48.7205 -55.2618 -14.7768 27.552 19.0506 1.55598 45.6853 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12640 CPU: 33.3266, 0.00253889/step Wall: 33.3266, 0.00253889/step, 0.000394938 hours remaining, 207.261719 MB of memory in use. ENERGY: 12640 260.0366 819.3054 1653.8621 40.0235 -266462.6035 31972.1582 67.3463 0.0000 8791.9658 -222857.9056 76.2485 -231649.8714 -222830.1449 76.4601 -40.0271 1.1693 534332.3575 9.3800 9.4576 PRESSURE: 12680 -230.632 -101.171 -9.86186 -127.04 -19.2501 162.3 94.5256 135.86 -44.7078 GPRESSURE: 12680 -161.277 -111.686 -6.63714 -116.874 19.101 169.502 76.7205 185.517 -22.6591 PRESSAVG: 12680 -93.1657 -3.68809 -39.8188 -33.3194 56.61 182.693 65.5381 144.978 29.8364 GPRESSAVG: 12680 -90.909 -4.23995 -38.6243 -37.3424 58.4386 182.944 62.8614 146.021 26.3632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12680 CPU: 33.4287, 0.00255085/step Wall: 33.4287, 0.00255085/step, 0.000368456 hours remaining, 207.261719 MB of memory in use. ENERGY: 12680 259.1887 824.3112 1649.3685 36.8023 -266473.0340 31946.0079 69.1720 0.0000 8836.7793 -222851.4042 76.6371 -231688.1835 -222823.3819 76.5134 -98.1966 -54.9449 534602.0442 -2.2398 -2.0357 PRESSURE: 12720 -54.7077 11.7371 63.1312 22.2256 -46.5189 48.6975 114.544 51.1771 18.5295 GPRESSURE: 12720 1.47113 22.5071 60.4017 6.9887 -24.8859 30.372 106.824 59.337 63.2562 PRESSAVG: 12720 -135.328 8.6331 -26.0496 -0.129074 73.5322 25.9369 55.4107 12.2675 47.2293 GPRESSAVG: 12720 -136.505 9.10363 -25.9866 2.77864 75.3436 20.3527 57.2527 13.482 46.5363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12720 CPU: 33.5303, 0.00254046/step Wall: 33.5303, 0.00254046/step, 0.000338728 hours remaining, 207.496094 MB of memory in use. ENERGY: 12720 256.9387 845.4665 1629.4314 36.5982 -266500.7221 31973.3430 65.3929 0.0000 8846.1938 -222847.3576 76.7188 -231693.5513 -222819.1545 76.5813 -27.5657 13.2805 534694.2609 -4.8554 -4.8750 PRESSURE: 12760 -102.892 -34.2318 -60.3751 -4.00523 -8.07393 15.6662 -54.1609 6.96036 23.6732 GPRESSURE: 12760 -43.4111 -20.9951 -68.0116 10.8315 42.5724 28.1396 -33.4212 -4.26752 35.6231 PRESSAVG: 12760 -62.2743 -23.6509 -24.2984 -5.55846 4.01011 68.2818 0.82144 67.1668 60.7997 GPRESSAVG: 12760 -63.2126 -19.9631 -27.3255 -11.1858 3.68687 72.2846 7.14882 68.1692 61.4907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12760 CPU: 33.6317, 0.00253593/step Wall: 33.6317, 0.00253593/step, 0.000309948 hours remaining, 207.496094 MB of memory in use. ENERGY: 12760 250.9084 832.5569 1648.1247 38.7893 -266538.5593 32051.2199 64.5314 0.0000 8834.4904 -222817.9383 76.6173 -231652.4287 -222788.9222 76.5333 -29.0977 11.5948 534688.1743 0.8452 0.6550 PRESSURE: 12800 -56.0426 24.1234 -117.346 83.4341 -41.0139 10.1776 -90.1089 -23.5199 -66.4697 GPRESSURE: 12800 -31.1592 42.2681 -152.445 85.6719 1.64279 8.58283 -93.8705 19.5455 -8.76629 PRESSAVG: 12800 -0.42881 77.1748 -37.6267 125.279 28.8837 30.9144 -28.705 11.0632 -12.2994 GPRESSAVG: 12800 0.0794298 65.2472 -36.1041 133.142 30.1438 28.7833 -32.4811 11.4608 -13.422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12800 CPU: 33.7334, 0.0025411/step Wall: 33.7334, 0.0025411/step, 0.000282344 hours remaining, 207.496094 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: 12800 255.1037 828.3151 1645.2651 37.3963 -266428.2023 31953.7866 67.7031 0.0000 8833.6059 -222807.0266 76.6096 -231640.6325 -222777.4825 76.7073 -54.5087 -12.7609 534646.2447 5.3852 5.6004 PRESSURE: 12840 -54.3168 40.7554 -100.983 116.783 -81.9335 17.0746 -23.9334 -6.66557 -150.921 GPRESSURE: 12840 14.9118 95.9858 -63.7479 91.8078 -69.8945 -6.51885 -57.0185 -33.0325 -110.317 PRESSAVG: 12840 54.2245 47.7739 -119.699 110.341 -30.0976 31.3701 -66.5971 -2.32411 -10.4973 GPRESSAVG: 12840 54.1742 47.9678 -123.791 111.868 -31.8734 33.5371 -71.2543 -4.93092 -9.02991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12840 CPU: 33.8347, 0.00253464/step Wall: 33.8347, 0.00253464/step, 0.000253464 hours remaining, 207.496094 MB of memory in use. ENERGY: 12840 259.7850 827.4557 1646.6931 38.5712 -266457.4786 31998.9020 71.5130 0.0000 8818.1093 -222796.4493 76.4752 -231614.5586 -222767.6879 76.8112 -95.7239 -55.0999 534630.5725 4.5432 4.4237 PRESSURE: 12880 32.6269 -30.1778 -46.4496 69.9961 -61.685 69.2538 26.9631 49.4721 -20.3592 GPRESSURE: 12880 117.647 -12.4484 -13.7705 43.0935 -44.4444 124.84 24.498 19.4841 1.86569 PRESSAVG: 12880 -11.5179 35.1641 -83.0106 121.824 -3.58657 11.4113 -4.00487 -9.7747 2.74235 GPRESSAVG: 12880 -7.59639 41.7167 -75.3987 117.158 -5.21012 8.01447 -5.48413 -6.90906 0.552753 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12880 CPU: 33.9362, 0.00253609/step Wall: 33.9362, 0.00253608/step, 0.00022543 hours remaining, 207.496094 MB of memory in use. ENERGY: 12880 255.8935 815.4260 1648.1088 37.5969 -266546.9363 32102.9294 70.4637 0.0000 8814.5477 -222801.9704 76.4443 -231616.5181 -222776.1150 76.7416 -16.4724 25.0227 534556.8176 -4.1207 -4.0846 PRESSURE: 12920 -259.584 -126.845 -107.797 -44.5292 166.191 55.3465 -34.8513 52.9394 70.3581 GPRESSURE: 12920 -193.874 -92.5723 -97.2587 -80.8609 207.307 62.7399 -8.98833 35.0532 82.978 PRESSAVG: 12920 -64.4804 -96.6348 -90.5356 -0.628586 25.0843 45.9135 -19.0372 33.4374 31.4666 GPRESSAVG: 12920 -63.3431 -97.1568 -90.8049 -5.41738 24.8419 51.9635 -12.8036 29.799 29.6717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12920 CPU: 34.0379, 0.00254161/step Wall: 34.0379, 0.00254161/step, 0.000197681 hours remaining, 207.496094 MB of memory in use. ENERGY: 12920 259.4683 804.2918 1641.8400 36.8915 -266570.5052 32070.8658 71.1278 0.0000 8912.9886 -222773.0314 77.2981 -231686.0200 -222744.0275 76.9093 -7.6782 32.1369 534020.3950 -2.6432 -2.9431 PRESSURE: 12960 -45.4623 -9.31147 -67.5437 65.8526 -79.2451 20.7362 -19.6773 29.015 -48.121 GPRESSURE: 12960 -6.13982 14.1832 -68.6898 47.3632 -56.7992 35.5574 -30.4771 51.8472 12.4624 PRESSAVG: 12960 -93.7396 -76.922 -102.56 4.80502 33.2635 -2.79559 -35.7026 2.93336 53.4792 GPRESSAVG: 12960 -98.1555 -77.6497 -107.318 4.89578 33.8922 -8.25118 -32.3315 5.13229 57.2249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12960 CPU: 34.1396, 0.00254329/step Wall: 34.1396, 0.00254329/step, 0.000169553 hours remaining, 207.496094 MB of memory in use. ENERGY: 12960 279.0620 807.8788 1641.1308 39.2475 -266518.4091 32071.3329 67.5613 0.0000 8856.5281 -222755.6677 76.8084 -231612.1959 -222727.7477 76.9838 -57.6094 -16.8255 534140.6226 -2.3323 -2.3461 PRESSURE: 13000 -99.2826 -34.6984 -80.7182 -2.79689 23.363 35.5725 -65.3134 9.39111 -5.98557 GPRESSURE: 13000 -52.8842 3.97102 -90.5494 -37.8458 56.4694 16.7725 -45.4141 11.3871 39.0287 PRESSAVG: 13000 17.5834 -110.554 -39.0949 -59.5298 6.71688 55.4982 -10.2131 44.4674 -8.87457 GPRESSAVG: 13000 19.0051 -110.782 -35.6331 -53.3235 3.14461 55.7382 -14.6149 42.7069 -6.92591 TIMING: 13000 CPU: 34.2431, 0.00258697/step Wall: 34.2431, 0.00258697/step, 0.00014372 hours remaining, 207.496094 MB of memory in use. ENERGY: 13000 269.9005 806.4350 1649.9473 41.1845 -266536.5541 32079.5764 65.2709 0.0000 8858.0238 -222766.2157 76.8214 -231624.2395 -222737.6444 76.9560 -27.3017 14.2046 534089.8307 5.1419 5.0746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13040 -147.914 9.53999 -35.7592 -3.72818 -123.53 64.6841 -38.2652 34.7555 -3.70848 GPRESSURE: 13040 -130.416 27.9083 -43.0347 -30.1436 -81.4964 20.1715 -58.6063 104.468 56.7669 PRESSAVG: 13040 -104.699 6.65991 -21.3855 15.7704 48.4162 62.0812 -10.6975 29.2347 77.4837 GPRESSAVG: 13040 -106.121 10.0201 -17.7985 13.4783 53.4189 60.8881 -16.8387 30.4915 74.6528 TIMING: 13040 CPU: 34.3734, 0.00325825/step Wall: 34.3734, 0.00325825/step, 0.000144811 hours remaining, 207.496094 MB of memory in use. ENERGY: 13040 256.9746 823.6371 1647.2784 39.8815 -266373.9842 31918.1298 63.9975 0.0000 8866.1712 -222757.9141 76.8920 -231624.0853 -222729.5545 76.8218 -91.7174 -51.7150 534381.1527 7.0668 7.3170 PRESSURE: 13080 -65.5316 -102.116 -66.6195 -132.187 -71.4606 49.4751 -76.0544 43.835 -113.234 GPRESSURE: 13080 -37.7555 -45.2569 -35.3591 -147.439 -45.095 76.5305 -80.7989 -2.08505 -39.1164 PRESSAVG: 13080 81.5765 -13.4527 -86.9753 -42.1487 -64.4036 28.8776 -101.087 9.925 -3.88155 GPRESSAVG: 13080 81.7343 -12.5486 -91.8775 -46.1051 -66.8792 34.9361 -93.1176 4.37013 -0.753874 TIMING: 13080 CPU: 34.4753, 0.00254795/step Wall: 34.4753, 0.00254796/step, 8.49319e-05 hours remaining, 207.496094 MB of memory in use. ENERGY: 13080 266.9808 830.0315 1641.7572 39.1868 -266393.4729 31892.9774 65.7063 0.0000 8882.3279 -222774.5050 77.0322 -231656.8329 -222747.4905 77.1048 -83.4087 -40.6556 534393.8359 4.4305 4.7004 PRESSURE: 13120 -73.3719 -4.48107 -113.498 -31.067 -72.789 47.4759 -107.832 47.3492 -135.498 GPRESSURE: 13120 -27.3098 21.7479 -81.7892 -7.75033 -27.5886 8.74131 -115.312 46.3096 -104.038 PRESSAVG: 13120 -16.6393 22.7385 -30.2807 -12.1864 18.7076 81.3071 -29.2594 80.5617 3.14842 GPRESSAVG: 13120 -13.7444 21.6607 -25.9467 -8.77371 20.4016 76.4889 -32.5171 82.0041 -0.678839 TIMING: 13120 CPU: 34.5769, 0.00253887/step Wall: 34.5769, 0.00253886/step, 5.64192e-05 hours remaining, 207.496094 MB of memory in use. ENERGY: 13120 262.7603 816.5937 1646.4545 41.5037 -266336.1917 31849.8406 69.7697 0.0000 8890.7675 -222758.5016 77.1053 -231649.2692 -222729.1784 77.0864 -93.8863 -52.9789 534470.1501 1.7389 1.9928 PRESSURE: 13160 -33.1417 58.5285 -62.5677 88.7312 -55.7593 47.8347 -30.8017 58.2573 -226.438 GPRESSURE: 13160 10.586 64.4606 -37.3153 108.088 -7.50811 98.8253 -41.2093 74.8917 -199.516 PRESSAVG: 13160 48.8542 67.3991 -92.2083 76.9863 -41.2351 44.9053 -68.7657 49.4084 -14.6013 GPRESSAVG: 13160 47.7698 65.5476 -100.641 78.4282 -41.4851 42.5276 -63.447 53.8603 -13.3659 TIMING: 13160 CPU: 34.6785, 0.00254171/step Wall: 34.6785, 0.00254171/step, 2.82413e-05 hours remaining, 207.496094 MB of memory in use. ENERGY: 13160 261.2083 831.3789 1643.8373 36.6812 -266264.1026 31823.5116 68.3947 0.0000 8867.3788 -222731.7119 76.9025 -231599.0907 -222702.6324 76.8956 -105.1128 -65.4793 534940.5476 -2.3274 -2.3604 PRESSURE: 13200 20.4989 75.4437 -4.71244 137.65 -166.276 80.6773 31.6092 114.705 -35.6055 GPRESSURE: 13200 79.1089 87.9405 -11.7727 121.608 -132.959 114.168 65.083 45.3668 -6.00608 PRESSAVG: 13200 63.0045 86.1942 -44.8348 133.236 -18.4725 12.8438 -11.46 35.1031 2.31591 GPRESSAVG: 13200 62.692 81.4003 -40.6548 130.849 -17.7798 20.1406 -14.6793 27.4028 1.61595 TIMING: 13200 CPU: 34.7798, 0.00253216/step Wall: 34.7798, 0.00253216/step, 0 hours remaining, 207.496094 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: 13200 264.8427 808.9341 1653.9333 37.2745 -266289.8232 31820.3916 70.3223 0.0000 8931.6719 -222702.4527 77.4601 -231634.1246 -222673.9071 77.2559 -60.4607 -19.9521 534783.7580 15.6160 15.5094 TCL: Setting parameter langevintemp to 81 TCL: Setting parameter langevinpistontemp to 81 TCL: Running for 600 steps PRESSURE: 13200 18.8901 74.6544 -4.68439 136.861 -165.818 80.6129 31.637 114.641 -34.3672 GPRESSURE: 13200 78.8935 87.9833 -11.6851 121.651 -132.849 114.168 65.1704 45.3669 -5.74212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13200 264.8427 808.9341 1653.9333 37.2745 -266289.8229 31820.3916 70.3223 0.0000 8931.3966 -222702.7278 77.4577 -231634.1244 -222675.1330 77.4577 -60.4318 -19.8991 534783.7580 -60.4318 -19.8991 PRESSURE: 13240 -241.927 -41.578 -74.8542 44.4175 -131.741 -31.8402 -86.5471 7.39541 -79.0347 GPRESSURE: 13240 -205.451 -10.4899 -42.1256 57.7433 -84.5496 -58.6381 -60.5492 27.709 -38.8049 PRESSAVG: 13240 -28.4264 74.1945 -99.1166 153.122 -30.5646 36.3847 -83.7638 79.9147 56.9901 GPRESSAVG: 13240 -27.9755 81.6744 -95.5519 154.774 -31.3586 30.8164 -84.594 86.3335 57.5544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13240 CPU: 34.8873, 0.00254399/step Wall: 34.8873, 0.002544/step, 0.000395733 hours remaining, 207.496094 MB of memory in use. ENERGY: 13240 261.7262 820.9007 1639.1091 38.6727 -266235.3943 31753.9944 69.9614 0.0000 8957.1406 -222693.8893 77.6810 -231651.0298 -222666.6872 77.4828 -150.9008 -109.6018 534928.8200 -0.6670 -0.5933 PRESSURE: 13280 -113.251 25.5231 -150.702 70.8341 30.296 79.1595 -160.612 102.77 48.3535 GPRESSURE: 13280 -96.4418 17.1309 -152.148 69.0676 84.6813 86.9945 -152.871 99.3966 98.8741 PRESSAVG: 13280 2.46153 -65.4579 -78.6102 1.12466 -4.41479 70.9372 -92.2471 104.392 0.978732 GPRESSAVG: 13280 0.78812 -71.8109 -81.5185 0.322406 -4.4038 71.2084 -92.7142 108.548 1.46004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13280 CPU: 34.9891, 0.00254555/step Wall: 34.9891, 0.00254555/step, 0.00036769 hours remaining, 207.496094 MB of memory in use. ENERGY: 13280 256.0559 816.7047 1643.4538 38.5511 -266455.7543 32040.7802 69.4601 0.0000 8913.5635 -222677.1850 77.3030 -231590.7484 -222650.8305 77.4805 -11.5340 29.0379 534422.7574 -0.3248 -0.7185 PRESSURE: 13320 172.821 -24.9394 -9.61544 13.3544 -25.3224 48.0688 -34.6442 44.7536 87.0451 GPRESSURE: 13320 216.23 -5.21624 -75.1415 32.2633 -6.42489 41.5512 22.9217 40.8281 140.366 PRESSAVG: 13320 -16.167 75.6305 -93.8535 115.127 -59.7498 -1.50285 -107.966 6.26264 71.5257 GPRESSAVG: 13320 -16.7826 76.387 -91.2926 116.628 -58.5949 2.21789 -108.192 3.29322 71.3602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13320 CPU: 35.091, 0.00254882/step Wall: 35.091, 0.00254882/step, 0.000339843 hours remaining, 207.496094 MB of memory in use. ENERGY: 13320 263.2385 816.8546 1643.6507 35.2200 -266687.5282 32206.8688 68.4040 0.0000 8982.3240 -222670.9678 77.8994 -231653.2917 -222642.8472 77.3613 78.1812 116.7238 534410.5679 -1.4637 -1.3391 PRESSURE: 13360 -139.367 85.3527 -73.7756 132.882 -31.3859 0.790305 -104.099 -26.4438 -36.4361 GPRESSURE: 13360 -106.798 82.3346 -70.6598 133.6 12.7477 -57.2556 -75.3931 -18.8342 9.20261 PRESSAVG: 13360 -2.4575 -15.1785 -34.8412 30.6845 -15.7373 82.8455 -58.6257 71.8847 3.24434 GPRESSAVG: 13360 -3.96211 -15.7763 -36.1399 32.0185 -13.3506 83.2325 -51.6472 67.9109 2.13447 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13360 CPU: 35.1927, 0.00254248/step Wall: 35.1927, 0.00254248/step, 0.000310747 hours remaining, 207.496094 MB of memory in use. ENERGY: 13360 257.8963 816.4695 1649.1461 37.8524 -266349.8613 31937.1678 72.4899 0.0000 8909.7210 -222669.1183 77.2697 -231578.8393 -222640.3313 77.4598 -69.0631 -28.2825 534594.5507 -4.9835 -5.0594 PRESSURE: 13400 -126.474 6.37428 -6.57015 80.3442 -130.751 34.5092 -22.1192 -6.02605 -58.0621 GPRESSURE: 13400 -86.9435 16.1642 -0.0232026 91.7944 -85.7681 1.58195 3.68379 26.7378 -19.3728 PRESSAVG: 13400 19.2027 14.2701 -83.9117 78.8614 1.59808 43.3807 -103.323 2.37248 -15.4463 GPRESSAVG: 13400 19.6902 17.7774 -90.2912 74.1395 -0.209237 40.6083 -105.057 10.2686 -13.4836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13400 CPU: 35.2943, 0.00253874/step Wall: 35.2943, 0.00253874/step, 0.000282082 hours remaining, 207.496094 MB of memory in use. ENERGY: 13400 257.6764 830.1474 1646.6653 36.5080 -266349.0957 31938.2430 71.0843 0.0000 8925.0192 -222643.7521 77.4024 -231568.7713 -222617.2402 77.6082 -105.0955 -64.0281 534520.1015 1.7848 1.9991 PRESSURE: 13440 -41.4276 -72.814 -49.047 7.86112 5.55734 132.852 -37.8039 98.5041 -128.692 GPRESSURE: 13440 14.2702 -26.8577 10.7002 -16.0573 56.1017 118.462 -53.3263 90.2907 -121.512 PRESSAVG: 13440 -23.7932 23.1073 -56.3307 104.09 -11.5215 64.1705 -64.3635 27.0076 0.857565 GPRESSAVG: 13440 -22.3868 20.1601 -48.9594 108.903 -11.808 63.164 -68.8293 23.821 0.202936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13440 CPU: 35.3965, 0.00255551/step Wall: 35.3965, 0.00255551/step, 0.000255551 hours remaining, 207.496094 MB of memory in use. ENERGY: 13440 253.5483 808.4615 1653.8529 42.3090 -266380.5814 31970.4151 66.1242 0.0000 8949.0717 -222636.7987 77.6110 -231585.8704 -222607.3135 77.7568 -54.8541 -17.0468 534438.7826 -11.4857 -11.3306 PRESSURE: 13480 -15.0775 -37.2621 -87.5875 96.4736 47.2458 -42.2979 -32.9437 -58.4694 -18.9755 GPRESSURE: 13480 29.0375 -38.4095 -72.0799 123.829 82.2322 -6.23349 -44.5776 -56.4696 23.2744 PRESSAVG: 13480 -10.4131 -75.305 -81.0668 28.3893 16.0171 81.8457 -43.4096 57.9085 -8.9532 GPRESSAVG: 13480 -10.203 -72.6189 -79.6904 27.4314 17.6684 83.8456 -46.1086 57.5179 -10.8248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13480 CPU: 35.4979, 0.0025336/step Wall: 35.4978, 0.0025336/step, 0.000225209 hours remaining, 207.496094 MB of memory in use. ENERGY: 13480 263.1989 806.9151 1648.6907 36.9701 -266391.2864 32011.3132 68.5825 0.0000 8937.6582 -222617.9578 77.5120 -231555.6159 -222589.0807 77.8045 4.3976 44.8480 534231.1708 -1.1164 -1.1198 PRESSURE: 13520 60.7405 -55.9464 -74.4929 86.9951 71.7894 63.305 17.926 81.9185 -15.9673 GPRESSURE: 13520 120.499 -67.0141 -125.225 87.5397 108.108 3.93488 17.3892 122.801 4.78406 PRESSAVG: 13520 11.3417 -14.5127 -59.9052 122.601 87.2242 39.0869 19.5778 39.0146 -86.9274 GPRESSAVG: 13520 13.6147 -11.0689 -65.7613 118.748 82.1242 37.5137 25.3619 40.9291 -83.7123 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13520 CPU: 35.6001, 0.00255569/step Wall: 35.6001, 0.00255569/step, 0.000198776 hours remaining, 207.496094 MB of memory in use. ENERGY: 13520 250.5046 840.4714 1633.5810 37.9992 -266395.4693 31999.9121 68.6415 0.0000 8973.9161 -222590.4436 77.8265 -231564.3596 -222562.7746 77.8019 38.8542 77.7972 533903.3628 3.8795 4.0089 PRESSURE: 13560 70.5278 75.3115 -66.4688 178.86 73.4336 -25.8366 5.45832 22.8162 15.7129 GPRESSURE: 13560 96.8488 84.7473 -52.1182 175.24 95.5713 7.69789 24.2173 15.1172 85.5583 PRESSAVG: 13560 5.81132 -2.14027 -102.725 123.061 -5.17491 3.17537 -12.2964 40.3218 17.8025 GPRESSAVG: 13560 5.56894 -2.35442 -101.483 120.869 -3.47642 5.38004 -12.5472 33.4345 15.9934 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13560 CPU: 35.7018, 0.00254326/step Wall: 35.7018, 0.00254326/step, 0.000169551 hours remaining, 207.496094 MB of memory in use. ENERGY: 13560 262.1319 810.7029 1649.5402 33.7400 -266565.1389 32100.6874 70.7492 0.0000 9064.9274 -222572.6600 78.6158 -231637.5874 -222544.6207 78.0063 53.2248 92.6595 533804.7611 6.1463 6.0287 PRESSURE: 13600 120.148 37.4413 -90.0353 80.5797 -153.261 -88.8192 -86.1184 -34.37 -9.16789 GPRESSURE: 13600 171.803 8.97556 -92.5269 84.2918 -115.592 -121.99 -99.9994 4.05423 8.44481 PRESSAVG: 13600 30.7524 8.84757 -76.9762 77.3125 -20.4363 -45.3729 -40.0292 11.0479 -10.1924 GPRESSAVG: 13600 29.0804 7.63751 -74.0541 79.5779 -19.6613 -41.4418 -44.0958 13.4703 -9.61856 TIMING: 13600 CPU: 35.8036, 0.00254472/step Wall: 35.8036, 0.00254472/step, 0.000141373 hours remaining, 207.496094 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: 13600 268.8212 818.4834 1649.2667 36.0947 -266395.4310 32004.1487 69.9242 0.0000 9002.6719 -222546.0201 78.0758 -231548.6920 -222516.9127 78.0912 -14.0934 21.5519 534137.4413 0.0412 -0.0665 PRESSURE: 13640 -56.4239 -1.52441 -26.1182 23.9416 70.5887 21.2408 -60.0762 24.1903 -8.3935 GPRESSURE: 13640 -40.769 15.4396 -74.0195 5.01881 126.52 -18.8944 -23.5257 43.4019 42.9047 PRESSAVG: 13640 -43.895 39.9581 -98.737 72.3925 40.7579 7.03238 -119.689 36.5851 12.751 GPRESSAVG: 13640 -45.5957 36.874 -103.683 74.6 43.2785 0.228957 -115.637 43.8005 12.0182 TIMING: 13640 CPU: 35.9058, 0.00255566/step Wall: 35.9058, 0.00255566/step, 0.000113585 hours remaining, 207.496094 MB of memory in use. ENERGY: 13640 260.4630 819.7474 1636.9879 37.9803 -266441.2754 32010.8786 67.4931 0.0000 9035.1191 -222572.6059 78.3572 -231607.7250 -222544.7713 78.0661 1.9238 42.8854 534040.5632 3.2046 3.2337 PRESSURE: 13680 -6.46283 8.51072 -153.898 -10.7618 80.9897 87.731 -183.407 49.3691 48.4563 GPRESSURE: 13680 55.4397 14.8411 -183.4 -14.9678 119.972 109.974 -185.731 53.0569 71.0725 PRESSAVG: 13680 -7.1157 33.5546 -103.945 36.249 12.6417 59.516 -139.591 40.4514 -10.9622 GPRESSAVG: 13680 -5.18347 30.3291 -99.1758 38.5885 9.60111 58.3757 -144.742 32.1491 -10.7684 TIMING: 13680 CPU: 36.0077, 0.00254674/step Wall: 36.0077, 0.00254674/step, 8.48912e-05 hours remaining, 207.636719 MB of memory in use. ENERGY: 13680 257.6035 827.7142 1652.6672 36.4415 -266508.8989 32093.0860 68.5955 0.0000 9014.0928 -222558.6981 78.1749 -231572.7909 -222531.6355 78.1933 40.9944 82.1613 533931.3302 -1.8121 -2.1169 PRESSURE: 13720 49.2531 -8.36025 -65.9766 -60.2743 64.6864 153.017 -80.3285 104.399 -30.9063 GPRESSURE: 13720 76.5091 13.1951 -142.672 -64.1244 114.807 212.365 -62.6066 102.256 13.0029 PRESSAVG: 13720 -60.7312 -23.7861 -92.8474 -55.0474 27.0924 84.3361 -114.887 36.2217 20.636 GPRESSAVG: 13720 -60.8755 -18.1962 -101.418 -58.5228 30.1553 89.2447 -109.151 42.6116 18.0953 TIMING: 13720 CPU: 36.1096, 0.00254683/step Wall: 36.1096, 0.00254684/step, 5.65963e-05 hours remaining, 207.636719 MB of memory in use. ENERGY: 13720 252.5357 823.1608 1644.4969 37.7152 -266514.5633 32074.3351 67.1318 0.0000 9055.1587 -222560.0292 78.5310 -231615.1879 -222529.4027 78.0158 27.6777 68.1064 534129.5535 -4.3343 -4.2083 PRESSURE: 13760 -176.409 -28.2667 -195.398 -88.0578 -111.739 110.49 -209.594 100.254 -45.4731 GPRESSURE: 13760 -126.968 20.3884 -194.006 -105.916 -48.6915 75.7951 -190.742 95.5594 -34.3668 PRESSAVG: 13760 -36.32 -14.2341 -94.0932 -73.9941 19.3481 118.91 -102.626 93.1405 2.54657 GPRESSAVG: 13760 -34.3412 -15.652 -91.0851 -69.8236 17.1837 120.47 -104.386 85.056 2.31843 TIMING: 13760 CPU: 36.2113, 0.00254233/step Wall: 36.2113, 0.00254233/step, 2.82481e-05 hours remaining, 207.636719 MB of memory in use. ENERGY: 13760 258.1343 828.0893 1652.9093 38.9090 -266218.5206 31807.1132 70.9259 0.0000 9004.6740 -222557.7657 78.0932 -231562.4397 -222528.0821 78.1785 -111.2071 -70.0089 534376.7078 -4.8085 -4.9463 PRESSURE: 13800 -251.989 11.0027 -128.134 2.95648 -107.694 15.6802 -146.348 21.218 -85.9943 GPRESSURE: 13800 -216.295 -1.69912 -200.529 4.76066 -45.8346 26.4787 -92.078 25.2614 -60.3319 PRESSAVG: 13800 -28.6402 -49.9544 -106.011 -90.9863 5.43761 49.828 -126.582 46.6618 55.008 GPRESSAVG: 13800 -32.4218 -48.0646 -101.732 -92.2934 7.55279 45.6797 -129.128 52.7925 56.4291 TIMING: 13800 CPU: 36.3126, 0.00253279/step Wall: 36.3126, 0.00253279/step, 0 hours remaining, 207.636719 MB of memory in use. ENERGY: 13800 253.1687 847.5181 1644.6307 39.3855 -266216.8219 31794.0336 71.3438 0.0000 9026.3200 -222540.4214 78.2809 -231566.7414 -222513.1346 78.1712 -148.5593 -107.4870 534430.8979 10.6018 10.5200 TCL: Setting parameter langevintemp to 82 TCL: Setting parameter langevinpistontemp to 82 TCL: Running for 600 steps PRESSURE: 13800 -251.659 13.002 -127.346 4.95572 -107.014 16.3956 -145.559 21.9335 -85.8947 GPRESSURE: 13800 -216.482 -1.63587 -200.387 4.82382 -45.7455 26.4121 -91.9364 25.1951 -60.3919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 13800 253.1687 847.5181 1644.6307 39.3855 -266216.8221 31794.0337 71.3438 0.0000 9026.0387 -222540.7029 78.2785 -231566.7416 -222512.9062 78.2785 -148.1890 -107.5399 534430.8979 -148.1890 -107.5399 PRESSURE: 13840 -117.724 -61.6127 -68.1223 37.9219 65.7955 83.8197 -51.4998 122.437 -64.1625 GPRESSURE: 13840 -70.4482 -25.9891 -40.9876 81.096 97.783 53.2911 -73.9808 136.514 -21.9497 PRESSAVG: 13840 -42.8171 8.33221 -78.4751 60.8909 -11.4532 78.653 -79.4348 102.595 52.386 GPRESSAVG: 13840 -41.9451 7.24431 -79.4902 60.2 -13.2532 77.8854 -80.4301 102.5 52.7935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13840 CPU: 36.4198, 0.00253727/step Wall: 36.4198, 0.00253727/step, 0.000394687 hours remaining, 207.636719 MB of memory in use. ENERGY: 13840 254.2123 829.5365 1651.2829 40.9016 -266231.1058 31813.8302 73.1975 0.0000 9046.8278 -222521.3171 78.4588 -231568.1448 -222494.4002 78.3180 -38.6971 1.7950 534269.9167 -0.6281 -0.8016 PRESSURE: 13880 -47.8485 -70.855 -136.516 54.4793 -36.5973 -10.253 -72.2447 48.0065 29.3708 GPRESSURE: 13880 9.70253 -79.7941 -121.516 31.0992 3.90619 10.2434 -98.9358 4.7654 49.5152 PRESSAVG: 13880 -39.2436 -40.8327 -120.901 76.8142 34.695 11.0987 -83.8285 62.285 9.12785 GPRESSAVG: 13880 -37.4712 -42.3593 -123.313 72.183 32.8324 10.4299 -81.7179 64.1974 9.52902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13880 CPU: 36.5216, 0.00254563/step Wall: 36.5216, 0.00254563/step, 0.000367702 hours remaining, 207.636719 MB of memory in use. ENERGY: 13880 259.7382 828.0425 1638.5980 37.0954 -266264.9316 31876.1739 71.2277 0.0000 9048.2519 -222505.8039 78.4711 -231554.0558 -222479.2768 78.4663 -18.3583 21.0413 534080.5490 1.5264 1.6301 PRESSURE: 13920 -30.4703 36.4027 -147.427 116.683 -22.6525 -35.7683 -104.598 25.6243 53.97 GPRESSURE: 13920 5.08827 -8.79083 -115.69 182.978 16.5133 -49.848 -76.3406 8.78297 95.6292 PRESSAVG: 13920 -19.7976 -7.73021 -118.138 92.778 48.4857 -24.0741 -56.5968 38.4425 38.1297 GPRESSAVG: 13920 -21.1736 -10.3577 -117.152 98.4682 50.3225 -22.2174 -56.8335 33.8898 38.0114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13920 CPU: 36.6232, 0.00254028/step Wall: 36.6232, 0.00254028/step, 0.000338704 hours remaining, 207.636719 MB of memory in use. ENERGY: 13920 250.5920 821.9026 1651.5907 45.9471 -266294.2065 31918.1884 70.9238 0.0000 9061.0602 -222474.0016 78.5822 -231535.0618 -222445.1297 78.7021 0.2824 39.0769 533955.7227 22.2726 22.3868 PRESSURE: 13960 -75.3128 -20.6687 -221.448 50.3749 51.8225 -2.32079 -254.429 34.7413 -67.8646 GPRESSURE: 13960 -17.2644 6.12821 -241.187 62.5335 89.5131 32.0372 -224.305 -9.90354 -39.6867 PRESSAVG: 13960 -48.7548 -13.9002 -119.763 57.6062 13.534 21.8704 -119.027 72.4609 15.7059 GPRESSAVG: 13960 -46.7558 -13.1171 -118.504 57.8514 14.0942 24.602 -114.767 72.7908 13.6967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13960 CPU: 36.725, 0.00254384/step Wall: 36.725, 0.00254384/step, 0.000310914 hours remaining, 207.636719 MB of memory in use. ENERGY: 13960 260.0957 825.3011 1638.6077 33.6861 -266207.1726 31878.6117 68.4830 0.0000 9046.7331 -222455.6543 78.4580 -231502.3874 -222426.9726 78.6893 -30.4516 10.8540 533952.0017 -6.5050 -6.3216 PRESSURE: 14000 27.5176 7.8702 -93.5498 58.7109 83.0471 36.1256 -193.524 23.6011 -56.4663 GPRESSURE: 14000 62.3786 61.8067 -128.498 27.1053 114.209 16.4592 -180.565 -4.7226 -0.977221 PRESSAVG: 14000 -59.0107 36.8249 -99.4223 100.816 60.4192 29.1428 -171.983 38.229 4.79864 GPRESSAVG: 14000 -60.9553 42.1571 -98.8075 101.612 58.8156 26.4702 -178.747 39.8363 8.52601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14000 CPU: 36.8285, 0.00258706/step Wall: 36.8285, 0.00258707/step, 0.000287452 hours remaining, 207.636719 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: 14000 260.5527 829.3718 1644.2247 39.9165 -266391.8434 31973.3640 72.7651 0.0000 9115.9850 -222455.6637 79.0585 -231571.6486 -222427.0067 78.5445 18.0328 58.5366 533981.3236 2.0690 2.1288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14040 12.646 124.764 53.7019 162.526 -43.2422 48.1239 -22.7966 1.66612 -31.8242 GPRESSURE: 14040 65.7962 104.761 20.1016 178.18 -4.0082 53.7551 -14.0083 1.6899 0.374008 PRESSAVG: 14040 -10.1011 65.2018 -111.439 104.956 54.3368 37.6253 -193.714 9.90658 -64.203 GPRESSAVG: 14040 -7.70418 65.0286 -111.292 100.878 55.1128 42.4047 -190.472 5.35427 -67.6174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14040 CPU: 36.9503, 0.00304591/step Wall: 36.9503, 0.00304591/step, 0.000304591 hours remaining, 207.761719 MB of memory in use. ENERGY: 14040 252.8102 826.4030 1645.9426 34.4104 -266282.3519 31947.1669 69.5396 0.0000 9053.7490 -222452.3302 78.5188 -231506.0792 -222423.0770 78.5719 -20.8068 20.7207 534450.6533 -6.6558 -6.7363 PRESSURE: 14080 -93.9685 -36.7188 -57.4011 -34.9829 -18.2166 102.58 -88.8661 21.8372 -75.0246 GPRESSURE: 14080 -44.6402 -21.3996 -100.18 -26.9318 17.3355 37.4362 -74.4279 43.226 -44.4215 PRESSAVG: 14080 16.4878 11.2287 -32.9673 32.1241 29.5562 105.742 -89.1699 38.8278 -56.3896 GPRESSAVG: 14080 14.6647 12.901 -26.4448 34.0781 29.7188 100.542 -95.4978 40.1824 -54.1062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14080 CPU: 37.0519, 0.00253973/step Wall: 37.0519, 0.00253973/step, 0.000225754 hours remaining, 207.761719 MB of memory in use. ENERGY: 14080 270.6045 824.7450 1647.5867 34.2393 -266239.9712 31899.0087 67.5249 0.0000 9079.0883 -222417.1738 78.7386 -231496.2621 -222390.2305 78.9230 -62.4032 -23.9087 534773.7985 -3.4485 -3.2409 PRESSURE: 14120 -97.3085 15.621 -98.4891 45.1455 -33.0352 79.294 -82.3272 17.5109 -97.268 GPRESSURE: 14120 -41.7942 -25.0666 -107.373 91.5784 -11.9051 122.132 -60.5892 -17.9426 -54.5653 PRESSAVG: 14120 -22.3355 69.759 -79.0008 78.9855 14.9075 63.3218 -80.0062 -9.896 13.7215 GPRESSAVG: 14120 -24.847 66.9698 -82.0611 81.4374 17.6189 66.7262 -77.1931 -9.05722 13.4587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14120 CPU: 37.1535, 0.00254001/step Wall: 37.1535, 0.00254002/step, 0.000197557 hours remaining, 207.761719 MB of memory in use. ENERGY: 14120 258.6308 827.6993 1655.5936 38.8706 -266082.0399 31792.8564 68.7375 0.0000 9058.3555 -222381.2962 78.5588 -231439.6516 -222354.6459 78.9022 -75.8706 -36.0882 534882.8391 2.0978 2.0769 PRESSURE: 14160 -88.8801 -3.0829 -29.4634 62.0767 90.5786 146.315 22.488 95.1932 94.6045 GPRESSURE: 14160 -30.2733 -41.9852 -52.8877 55.7025 97.0476 134.765 16.1927 69.9002 145.587 PRESSAVG: 14160 -26.6066 10.8104 -23.5735 57.0089 28.2956 83.5506 17.4921 28.3417 -20.4015 GPRESSAVG: 14160 -26.3478 5.66942 -24.7683 52.5639 26.041 79.5045 16.9165 30.3528 -17.2945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14160 CPU: 37.2548, 0.00253291/step Wall: 37.2548, 0.00253291/step, 0.000168861 hours remaining, 207.761719 MB of memory in use. ENERGY: 14160 263.2517 828.5213 1639.8027 39.0565 -266313.7319 32012.1324 73.8191 0.0000 9100.0515 -222357.0966 78.9204 -231457.1481 -222328.7913 79.0673 32.1010 70.7870 534383.7550 -6.2375 -5.8671 PRESSURE: 14200 -22.8754 26.9289 -156.661 90.1212 125.115 96.4691 -83.4392 48.9845 -124.809 GPRESSURE: 14200 44.5026 23.4965 -156.021 92.0617 153.323 82.527 -71.5705 29.4946 -96.99 PRESSAVG: 14200 -52.8657 -48.8633 -104.196 14.6633 39.2266 58.9132 -46.7181 6.28037 28.0058 GPRESSAVG: 14200 -49.3273 -46.9282 -106.691 13.1192 38.4637 59.2458 -43.9501 4.75352 24.7739 TIMING: 14200 CPU: 37.3562, 0.0025334/step Wall: 37.3562, 0.0025334/step, 0.000140744 hours remaining, 207.761719 MB of memory in use. ENERGY: 14200 281.1345 820.1244 1638.4193 40.6552 -266328.6561 31968.7731 72.2776 0.0000 9166.4528 -222340.8191 79.4962 -231507.2719 -222312.4790 79.3765 -7.5229 33.6118 534304.9451 4.7889 4.6368 PRESSURE: 14240 34.7657 -7.62754 -86.8408 85.3772 -51.0358 -4.6362 -5.39274 7.8489 -36.8794 GPRESSURE: 14240 85.4928 -68.7986 -49.1989 138.164 8.72575 -5.14983 -54.4399 18.6206 -26.0114 PRESSAVG: 14240 32.4425 27.8632 -139.648 105.085 30.0766 12.0405 -55.397 -3.18287 -77.8221 GPRESSAVG: 14240 31.7942 29.8071 -141.932 108.177 31.1569 15.7088 -57.1071 0.74272 -78.0383 TIMING: 14240 CPU: 37.4579, 0.00254297/step Wall: 37.4579, 0.00254297/step, 0.000113021 hours remaining, 207.761719 MB of memory in use. ENERGY: 14240 260.6793 816.8043 1631.3896 34.4759 -266315.2298 31945.5254 68.3021 0.0000 9228.5902 -222329.4630 80.0351 -231558.0532 -222299.8301 79.6470 -17.7165 22.7357 533908.7831 -5.1010 -5.0290 PRESSURE: 14280 -19.67 13.8332 -96.0319 120.235 121.317 39.2876 -68.7918 66.9728 -16.2167 GPRESSURE: 14280 58.1298 33.7461 -103.086 128.157 149.597 42.7381 -49.0481 34.882 0.606609 PRESSAVG: 14280 13.2119 9.03541 -54.349 111.212 15.8574 9.44797 -0.0155997 29.5 -7.82357 GPRESSAVG: 14280 11.1078 6.48695 -49.2872 109.673 18.4555 12.3298 -0.409262 28.4049 -9.0002 TIMING: 14280 CPU: 37.5596, 0.00254267/step Wall: 37.5596, 0.00254267/step, 8.47557e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 14280 260.5430 816.2603 1643.6397 38.6201 -266334.9121 32055.2777 65.8318 0.0000 9135.6553 -222319.0842 79.2291 -231454.7395 -222290.6083 79.4024 28.4766 69.4444 533753.1152 7.0819 6.8544 PRESSURE: 14320 -121.246 18.1689 -68.1943 140.119 -47.5052 1.38412 -80.9893 30.53 -66.3769 GPRESSURE: 14320 -76.6393 -4.39427 -36.2965 134.833 -1.31674 -58.8742 -69.5663 44.9412 -33.0671 PRESSAVG: 14320 -80.0749 47.1661 -174.882 165.099 68.2167 -18.2433 -173.405 11.9727 7.88957 GPRESSAVG: 14320 -79.8216 52.1049 -171.227 159.175 65.9739 -22.2903 -176.419 5.62782 10.2616 TIMING: 14320 CPU: 37.6613, 0.00254329/step Wall: 37.6613, 0.0025433/step, 5.65177e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 14320 251.9208 849.0437 1643.6831 36.0583 -266105.6356 31800.3140 66.5435 0.0000 9117.0531 -222341.0192 79.0678 -231458.0723 -222314.7994 79.2994 -78.3761 -37.0077 534212.0664 -1.3228 -1.1954 PRESSURE: 14360 72.212 17.1173 -124.839 139.477 81.4131 74.9375 -122.471 109.493 -32.7172 GPRESSURE: 14360 118.817 -10.0024 -114.492 171.253 112.259 -4.22817 -100.127 160.523 13.8247 PRESSAVG: 14360 -25.1557 -14.8226 -78.2953 109.649 59.5216 -2.3779 -83.9984 28.4876 -43.1362 GPRESSAVG: 14360 -23.4491 -20.6321 -84.7951 114.585 58.4191 -1.91538 -75.5922 30.5885 -44.077 TIMING: 14360 CPU: 37.763, 0.00254305/step Wall: 37.763, 0.00254305/step, 2.82561e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 14360 265.2604 839.8725 1647.5871 36.6806 -266376.5803 32053.1815 69.5930 0.0000 9101.5308 -222362.8744 78.9332 -231464.4052 -222333.7503 79.2166 40.3026 81.6337 534336.9238 -2.9234 -3.0357 PRESSURE: 14400 165.457 12.0046 -186.445 71.3896 67.1641 14.4603 -210.579 60.4205 54.4527 GPRESSURE: 14400 200.184 12.5624 -176.362 117.159 105.224 -13.8113 -175.977 100.307 102.313 PRESSAVG: 14400 30.5771 13.1938 -147.886 97.858 -22.7424 -3.58809 -159.194 36.4465 -2.88546 GPRESSAVG: 14400 29.5701 14.0688 -140.841 101.817 -20.717 -8.79191 -166.957 38.9309 -3.53343 TIMING: 14400 CPU: 37.8647, 0.00254136/step Wall: 37.8647, 0.00254136/step, 0 hours remaining, 207.761719 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: 14400 268.2988 824.1932 1639.4254 34.1752 -266365.4154 32047.3531 72.9136 0.0000 9087.7813 -222391.2749 78.8140 -231479.0562 -222362.8596 79.2339 95.6913 135.9070 533929.5720 1.6497 1.7732 TCL: Setting parameter langevintemp to 83 TCL: Setting parameter langevinpistontemp to 83 TCL: Running for 600 steps PRESSURE: 14400 164.904 13.7301 -187.883 73.1151 68.1065 16.3252 -212.018 62.2855 54.3638 GPRESSURE: 14400 200.375 12.5954 -176.508 117.192 105.277 -13.7619 -176.124 100.357 102.053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14400 268.2988 824.1932 1639.4254 34.1752 -266365.4144 32047.3531 72.9136 0.0000 9087.5002 -222391.5549 78.8115 -231479.0551 -222363.5700 78.8115 95.7914 135.9015 533929.5720 95.7914 135.9015 PRESSURE: 14440 15.151 37.069 -82.4481 80.6115 -21.134 -57.5246 -77.5066 -31.3912 -101.406 GPRESSURE: 14440 39.4446 44.947 -96.1226 20.6287 38.8347 -64.0044 -113.927 -28.1948 -59.032 PRESSAVG: 14440 55.9585 0.191813 -70.2163 50.3123 -32.8303 -4.98926 -83.2125 33.063 -36.0768 GPRESSAVG: 14440 55.3199 1.20624 -75.8115 46.8471 -33.2003 -1.28118 -79.8634 33.0548 -34.6736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14440 CPU: 37.9723, 0.00254561/step Wall: 37.9723, 0.00254561/step, 0.000395984 hours remaining, 207.761719 MB of memory in use. ENERGY: 14440 254.2803 826.3516 1639.4332 36.4081 -266190.5356 31852.4638 73.1766 0.0000 9142.1073 -222366.3146 79.2851 -231508.4219 -222338.1131 79.0611 -35.7963 6.4158 534151.6522 -4.3162 -4.1847 PRESSURE: 14480 -121.784 76.4545 3.19996 88.1338 -241.162 17.8856 44.8161 42.2124 -118.667 GPRESSURE: 14480 -85.8792 117.507 1.04199 56.5092 -200.179 -28.2737 70.0396 53.0947 -78.9158 PRESSAVG: 14480 8.2777 -1.18259 -90.6377 27.8295 53.3623 15.7119 -63.4029 40.6809 -60.5103 GPRESSAVG: 14480 8.706 3.17165 -93.1288 28.7461 52.3079 15.045 -61.0388 39.156 -60.4073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14480 CPU: 38.0737, 0.00253612/step Wall: 38.0737, 0.00253612/step, 0.000366328 hours remaining, 207.761719 MB of memory in use. ENERGY: 14480 268.4070 852.2755 1640.0444 35.3367 -266159.2491 31792.6594 67.7950 0.0000 9181.9014 -222320.8297 79.6302 -231502.7310 -222291.8306 79.4175 -160.5377 -121.6579 534037.7996 0.3766 0.2022 PRESSURE: 14520 -268.198 -62.7293 -59.7259 -32.9625 -30.9988 50.914 -35.3137 49.7658 -285.788 GPRESSURE: 14520 -235.813 -65.388 -86.6489 -20.8767 8.48117 34.5679 27.2174 30.0062 -242.508 PRESSAVG: 14520 -2.08895 76.7201 -41.4172 92.9721 35.7871 58.6953 -2.05106 73.6233 0.100743 GPRESSAVG: 14520 -3.84103 74.156 -35.4402 95.1763 35.515 64.8314 -5.4124 73.9649 2.19626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14520 CPU: 38.1755, 0.00254438/step Wall: 38.1755, 0.00254438/step, 0.000339251 hours remaining, 207.761719 MB of memory in use. ENERGY: 14520 265.1897 821.7403 1641.9403 41.6320 -265960.5291 31635.4590 62.7966 0.0000 9204.1678 -222287.6034 79.8233 -231491.7712 -222257.8632 79.6635 -194.9947 -156.6134 534114.3257 11.2663 11.2901 PRESSURE: 14560 -40.8336 -19.0861 -61.8964 56.9823 3.33807 98.5392 -32.1749 72.9436 -62.0142 GPRESSURE: 14560 2.58391 -25.3584 -72.8808 84.9223 60.5751 92.7826 -46.0141 58.9391 -38.8828 PRESSAVG: 14560 -10.7917 -9.78281 -89.0283 50.0985 36.1452 11.191 -67.8934 -2.78931 -11.8199 GPRESSAVG: 14560 -8.76374 -8.79865 -92.7081 47.8101 39.0161 9.86389 -66.9616 -6.72172 -17.0469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14560 CPU: 38.2778, 0.0025571/step Wall: 38.2778, 0.0025571/step, 0.000312534 hours remaining, 207.761719 MB of memory in use. ENERGY: 14560 266.4789 824.8270 1646.5386 38.1919 -266197.3052 31880.9280 68.9389 0.0000 9211.5356 -222259.8662 79.8872 -231471.4019 -222231.0784 79.7882 -33.1699 8.0921 533621.3985 4.5112 4.4018 PRESSURE: 14600 -105.65 -24.2682 -93.6944 46.2668 41.5986 124.126 -35.1243 126.492 32.6372 GPRESSURE: 14600 -61.9928 15.6008 -75.5863 34.0862 82.8058 134.622 -49.8654 114.286 69.7767 PRESSAVG: 14600 -69.4418 45.8361 -75.7933 111.458 59.2954 118.856 -32.0716 106.281 3.72807 GPRESSAVG: 14600 -69.7774 44.3527 -73.6255 114.102 56.8971 117.212 -32.1928 109.848 6.16597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14600 CPU: 38.3792, 0.0025342/step Wall: 38.3792, 0.0025342/step, 0.000281578 hours remaining, 207.761719 MB of memory in use. ENERGY: 14600 267.4444 820.7376 1651.4884 36.2585 -266156.1632 31844.0777 70.2344 0.0000 9251.0415 -222214.8808 80.2298 -231465.9223 -222186.5101 79.6990 -10.4716 30.1966 534092.3584 -2.1394 -2.2381 PRESSURE: 14640 -219.698 -104.829 -105.01 -4.34329 -32.2244 -15.8803 -71.2379 2.88025 -99.1713 GPRESSURE: 14640 -159.9 -65.6331 -81.7855 -0.353713 -8.84852 14.2796 -90.4456 12.2965 -69.0008 PRESSAVG: 14640 -120.529 -62.9918 -166.719 29.8929 76.8847 44.1884 -110.638 57.1511 27.5882 GPRESSAVG: 14640 -119.716 -63.8465 -167.031 28.8412 76.6468 44.6071 -113.076 54.1082 26.9023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14640 CPU: 38.4805, 0.00253478/step Wall: 38.4805, 0.00253478/step, 0.000253478 hours remaining, 207.761719 MB of memory in use. ENERGY: 14640 270.1043 823.2360 1646.8254 42.9756 -265981.1038 31675.5198 72.1555 0.0000 9232.7355 -222217.5517 80.0711 -231450.2872 -222188.1473 80.0686 -117.0313 -79.2499 534733.8326 -5.3519 -5.3890 PRESSURE: 14680 -64.9217 51.0773 -58.1744 139.177 154.432 110.015 -57.777 135.364 -137.131 GPRESSURE: 14680 -0.445305 38.8229 -10.672 159.429 157.25 72.4265 -112.284 143.72 -67.5072 PRESSAVG: 14680 60.8284 19.0339 -84.4873 115.486 10.3535 76.5141 -68.4931 98.8845 -37.7597 GPRESSAVG: 14680 59.3776 19.9004 -81.9432 114.229 8.561 80.8375 -67.2243 96.1213 -33.7783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14680 CPU: 38.5824, 0.00254737/step Wall: 38.5824, 0.00254737/step, 0.000226433 hours remaining, 207.761719 MB of memory in use. ENERGY: 14680 264.6334 823.5497 1645.0955 38.0613 -266204.3883 31913.6986 76.2305 0.0000 9230.1353 -222212.9839 80.0485 -231443.1193 -222184.8257 79.9679 -15.8735 29.7657 534060.8377 11.1407 11.3868 PRESSURE: 14720 17.3192 48.8793 -28.9162 138.005 -95.3989 3.86541 -36.1324 -4.74941 -25.2376 GPRESSURE: 14720 58.3642 61.9016 -73.6862 139.748 -34.0706 9.5927 -14.4215 -22.5127 -4.98244 PRESSAVG: 14720 42.6338 20.2965 -71.4415 110.948 1.17814 27.2808 -79.4706 36.2062 -25.7497 GPRESSAVG: 14720 43.3685 18.9568 -73.2306 113.088 4.85032 23.001 -77.7269 40.1968 -30.7581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14720 CPU: 38.6841, 0.00254215/step Wall: 38.6841, 0.00254215/step, 0.000197723 hours remaining, 207.761719 MB of memory in use. ENERGY: 14720 253.9170 826.9633 1646.7750 35.7455 -266071.8739 31792.7401 72.1039 0.0000 9217.9798 -222225.6493 79.9431 -231443.6291 -222192.4121 80.0885 -34.4391 6.4370 534142.3279 6.0207 5.8203 PRESSURE: 14760 55.2026 -21.0587 -69.992 28.0293 -9.85498 5.41692 -101.528 -29.6956 -87.8272 GPRESSURE: 14760 69.1656 -36.6933 -73.097 56.1536 46.4294 -0.0809726 -108.339 3.83968 -29.1485 PRESSAVG: 14760 40.2817 74.6793 -52.7699 149.699 -2.80131 42.4949 -68.4189 21.4587 -28.4094 GPRESSAVG: 14760 38.9338 74.1731 -56.568 146.253 -5.40357 42.0111 -68.949 20.8108 -25.0281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14760 CPU: 38.7859, 0.00254345/step Wall: 38.7859, 0.00254345/step, 0.000169563 hours remaining, 207.761719 MB of memory in use. ENERGY: 14760 266.3715 840.1150 1635.3360 40.6380 -266099.9364 31843.0216 62.6333 0.0000 9202.0199 -222209.8011 79.8047 -231411.8210 -222183.0258 79.9947 -14.1599 28.8155 533838.1177 3.0237 2.8340 PRESSURE: 14800 -28.9469 37.3544 -86.8157 40.0825 -71.9677 -70.1737 -121.144 -130.154 -81.1805 GPRESSURE: 14800 16.5118 29.7341 -102.277 40.3031 -42.7327 -90.181 -108.159 -94.4101 -34.7663 PRESSAVG: 14800 43.8967 -17.4855 -95.0413 4.74538 -26.9861 -12.1378 -128.586 -58.0064 -19.749 GPRESSAVG: 14800 43.9969 -15.5443 -94.1294 5.75771 -28.7783 -7.92282 -130.269 -57.6102 -17.9572 TIMING: 14800 CPU: 38.888, 0.00255376/step Wall: 38.888, 0.00255376/step, 0.000141876 hours remaining, 207.761719 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: 14800 259.3978 833.7720 1648.6843 39.9830 -266059.6333 31758.4944 64.9790 0.0000 9234.1851 -222220.1377 80.0836 -231454.3228 -222189.3493 80.0445 -60.6984 -20.3291 533751.2641 -0.9461 -0.9129 PRESSURE: 14840 -27.6617 -3.15405 -70.4742 -33.074 -72.1669 25.5544 -50.9689 -23.1518 73.0921 GPRESSURE: 14840 14.5097 -44.7136 -122.513 -49.4015 -45.1655 23.6942 -26.6483 -20.0088 124.069 PRESSAVG: 14840 65.7156 8.30853 -93.0424 -3.07448 4.92036 -8.84469 -97.3958 -66.3963 -18.4439 GPRESSAVG: 14840 64.6751 7.05261 -93.6611 -2.39272 7.34721 -9.73297 -96.9624 -66.8327 -19.7203 TIMING: 14840 CPU: 38.9898, 0.00254401/step Wall: 38.9898, 0.00254401/step, 0.000113067 hours remaining, 207.761719 MB of memory in use. ENERGY: 14840 272.5228 825.9771 1658.3155 36.3145 -266229.9725 31940.4218 69.2572 0.0000 9212.8853 -222214.2783 79.8989 -231427.1636 -222186.3508 79.8745 -8.9122 31.1379 533596.0424 17.3973 17.4340 PRESSURE: 14880 52.7084 15.4317 -99.6378 -0.380441 38.7358 -4.79456 -71.474 -32.7861 -33.6443 GPRESSURE: 14880 93.3716 38.7063 -116.212 -34.498 100.116 -25.6192 -76.2646 -29.0553 -2.7299 PRESSAVG: 14880 -46.0436 41.9332 -109.405 16.3873 95.8197 -19.1726 -84.2274 -60.9359 -51.5125 GPRESSAVG: 14880 -44.8032 46.3882 -107.873 13.7888 96.3953 -22.4081 -88.9816 -61.2105 -52.5054 TIMING: 14880 CPU: 39.0918, 0.00255073/step Wall: 39.0918, 0.00255073/step, 8.50242e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 14880 254.2500 827.8064 1649.8061 38.2668 -266259.0662 31989.3421 69.2359 0.0000 9240.1868 -222190.1720 80.1357 -231430.3588 -222163.8447 80.3603 19.2666 63.5861 533996.1550 -0.5788 -0.3044 PRESSURE: 14920 29.1374 -55.714 -102.442 -21.0403 82.8087 19.6519 -53.1956 4.79698 -62.2691 GPRESSURE: 14920 55.5284 -60.3503 -83.443 -10.3207 80.3553 24.2479 -57.0576 -13.4042 31.2138 PRESSAVG: 14920 -2.42605 11.9348 -91.8992 24.8412 41.125 47.8119 -51.7274 28.3067 -32.9967 GPRESSAVG: 14920 -1.50992 8.58056 -90.6384 26.0263 40.7018 44.1991 -49.9885 30.923 -33.7127 TIMING: 14920 CPU: 39.193, 0.0025302/step Wall: 39.193, 0.0025302/step, 5.62267e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 14920 259.7707 824.9789 1647.6953 38.3500 -266087.0486 31859.8549 67.3292 0.0000 9224.4904 -222164.5791 79.9996 -231389.0695 -222135.9396 80.2603 16.5590 55.6992 534180.2884 1.9007 1.8264 PRESSURE: 14960 -6.11109 -5.4087 -42.8313 70.9298 248.844 78.5552 -4.09887 63.6556 -3.3098 GPRESSURE: 14960 41.4778 20.9872 -20.3256 44.9162 277.842 63.8808 -1.01644 51.3452 46.3587 PRESSAVG: 14960 -25.897 47.7542 -81.8215 103.581 84.4098 25.3106 -45.7852 13.0094 -38.9569 GPRESSAVG: 14960 -23.5022 45.6624 -82.1746 109.456 83.4053 29.6168 -40.7965 10.1856 -40.2752 TIMING: 14960 CPU: 39.2947, 0.00254219/step Wall: 39.2947, 0.00254219/step, 2.82466e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 14960 283.0453 838.6245 1651.3333 38.6959 -266321.5792 32071.9108 68.1125 0.0000 9230.6998 -222139.1570 80.0534 -231369.8568 -222111.2355 80.2815 79.8078 121.8929 534284.3313 6.5186 6.5426 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES PRESSURE: 15000 145.699 -26.8517 -103.413 80.2423 178.478 72.5389 -49.384 30.3914 4.83089 GPRESSURE: 15000 167.678 0.535152 -122.489 40.693 189.563 69.0438 -29.901 50.7691 91.7835 PRESSAVG: 15000 -13.7885 -38.1372 -143.39 60.8715 70.5685 82.1676 -90.8331 57.5695 -91.8436 GPRESSAVG: 15000 -18.5813 -36.0521 -144.831 57.2382 72.3836 79.9108 -90.0694 58.571 -88.7951 TIMING: 15000 CPU: 39.5673, 0.00681517/step Wall: 39.5673, 0.00681517/step, 0 hours remaining, 207.761719 MB of memory in use. ENERGY: 15000 268.8271 838.9294 1643.0121 43.4731 -266304.9519 32064.5140 71.5647 0.0000 9264.3941 -222110.2375 80.3456 -231374.6316 -222081.6474 80.3621 109.6691 149.6748 534145.9660 -11.6879 -11.6643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 84 TCL: Setting parameter langevinpistontemp to 84 TCL: Running for 600 steps PRESSURE: 15000 147.816 -27.4195 -103.363 79.6746 178.729 71.1779 -49.3338 29.0304 4.93068 GPRESSURE: 15000 167.975 0.630713 -122.407 40.7887 189.533 69.0462 -29.8189 50.7714 91.9233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 15000 268.8271 838.9294 1643.0121 43.4731 -266304.9530 32064.5140 71.5647 0.0000 9264.1043 -222110.5283 80.3431 -231374.6326 -222083.4898 80.3431 110.4921 149.8104 534145.9660 110.4921 149.8104 PRESSURE: 15040 -32.5239 -150.037 -217.961 -22.2575 59.6418 97.8853 -144.442 54.4728 -29.6034 GPRESSURE: 15040 24.6441 -113.937 -193.885 -43.0405 103.966 85.7587 -133.354 55.767 -1.26506 PRESSAVG: 15040 24.5427 -82.4157 -183.628 32.661 102.86 84.7217 -117.49 39.7925 -106.11 GPRESSAVG: 15040 27.3478 -82.0375 -185.884 32.1425 104.753 84.3281 -120.47 44.0173 -110.942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15040 CPU: 39.6845, 0.00255447/step Wall: 39.6845, 0.00255447/step, 0.000397363 hours remaining, 207.761719 MB of memory in use. ENERGY: 15040 257.4882 847.2116 1652.2706 38.7923 -266127.5639 31854.4336 74.6321 0.0000 9326.3063 -222076.4294 80.8826 -231402.7357 -222048.7843 80.7993 -0.8285 42.4485 534602.1421 7.0976 7.0530 PRESSURE: 15080 -29.0726 -113.801 -136.813 -32.5787 10.6827 99.2069 -23.3125 36.5227 -206.934 GPRESSURE: 15080 4.58554 -111.434 -83.8536 3.42413 31.7594 81.021 -55.0233 28.9253 -134.216 PRESSAVG: 15080 -13.683 -67.5835 -146.866 51.3182 73.4716 109.699 -49.8655 55.6632 -53.3989 GPRESSAVG: 15080 -15.6759 -67.2256 -143.85 50.4214 73.8329 110.716 -51.8723 52.0366 -51.8285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15080 CPU: 39.7864, 0.00254742/step Wall: 39.7864, 0.00254742/step, 0.00036796 hours remaining, 207.761719 MB of memory in use. ENERGY: 15080 269.2994 846.2433 1648.0870 35.3854 -265971.5673 31707.8764 75.3620 0.0000 9308.1716 -222081.1424 80.7253 -231389.3140 -222049.6210 80.7969 -75.1078 -32.6238 534691.4660 2.1299 2.1095 PRESSURE: 15120 25.7108 21.0092 -133.147 14.1531 11.5599 25.1171 -60.4347 -52.6264 -221.109 GPRESSURE: 15120 84.1169 -6.32681 -136.809 42.7541 38.4433 34.3635 -14.9996 -75.1478 -183.198 PRESSAVG: 15120 86.0308 -26.082 -129.876 9.58693 57.3353 61.5457 -29.3894 -10.8754 -168.998 GPRESSAVG: 15120 87.4937 -27.7429 -135.866 8.61644 53.914 62.852 -25.9385 -14.5916 -167.183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15120 CPU: 39.8886, 0.00255439/step Wall: 39.8886, 0.00255439/step, 0.000340586 hours remaining, 207.761719 MB of memory in use. ENERGY: 15120 262.3342 845.1338 1642.1429 38.9551 -266053.3094 31785.4288 70.3789 0.0000 9342.8803 -222066.0554 81.0263 -231408.9357 -222036.0514 80.7629 -61.2793 -20.2126 534592.8272 -8.5439 -8.5919 PRESSURE: 15160 -4.4492 -6.56411 21.0535 -31.0129 -48.3224 134.661 26.046 97.1618 -99.2844 GPRESSURE: 15160 24.3864 6.57272 41.1887 -8.22695 -1.80917 151.685 32.4636 66.2081 -49.2009 PRESSAVG: 15160 -17.7319 5.73839 -21.8174 -17.4578 15.1343 116.895 14.9519 58.3696 -12.1525 GPRESSAVG: 15160 -19.3185 5.91095 -15.4621 -16.8488 20.2564 118.14 14.4977 59.7886 -15.5504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15160 CPU: 39.9898, 0.00253044/step Wall: 39.9898, 0.00253044/step, 0.000309276 hours remaining, 207.761719 MB of memory in use. ENERGY: 15160 256.5129 840.3373 1652.6459 40.5156 -266059.3700 31848.2902 67.8427 0.0000 9306.4760 -222046.7493 80.7106 -231353.2254 -222016.5091 80.9029 -50.6853 -8.8745 534650.6410 -4.9167 -4.8709 PRESSURE: 15200 -91.8938 119.993 21.8955 98.2247 -190.019 34.8955 -56.7293 42.2207 -60.0222 GPRESSURE: 15200 -64.1408 76.7898 6.67349 132.461 -144.982 7.09821 -41.5115 66.9854 -8.34389 PRESSAVG: 15200 49.575 72.3676 -29.2288 49.4926 -3.79658 19.3661 -71.1961 4.29516 -29.4404 GPRESSAVG: 15200 48.6153 75.2179 -29.7787 49.2742 -5.33039 16.0392 -75.8588 5.8556 -27.4971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15200 CPU: 40.0916, 0.00254449/step Wall: 40.0916, 0.00254449/step, 0.000282722 hours remaining, 207.761719 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: 15200 275.9012 857.4962 1642.9891 36.0638 -265898.1399 31659.2240 70.5668 0.0000 9334.5181 -222021.3806 80.9538 -231355.8987 -221990.6910 81.0104 -113.9785 -72.4889 534350.8902 5.4460 5.2626 PRESSURE: 15240 -67.01 51.2708 -23.7667 52.4007 -81.4157 48.879 -101.233 73.4444 -197.342 GPRESSURE: 15240 -26.3652 36.9241 -53.3668 30.2862 -47.8409 97.6335 -91.1313 66.6068 -151.167 PRESSAVG: 15240 -31.7088 58.5821 -21.6066 50.3331 15.721 63.7031 -101.06 82.6773 3.98398 GPRESSAVG: 15240 -32.0496 58.7432 -25.8164 49.7011 13.0545 63.8038 -99.3033 82.0578 6.68758 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15240 CPU: 40.193, 0.0025351/step Wall: 40.193, 0.0025351/step, 0.00025351 hours remaining, 207.761719 MB of memory in use. ENERGY: 15240 269.5613 834.9238 1655.2079 35.0438 -265904.5149 31682.3475 67.1263 0.0000 9347.1140 -222013.1902 81.0630 -231360.3043 -221984.3436 81.0683 -115.2559 -75.1244 534330.4107 -4.0013 -4.1025 PRESSURE: 15280 -168.189 48.5314 -45.6343 46.0713 -273.118 99.3966 -103.497 115.391 -146.704 GPRESSURE: 15280 -128.556 78.5231 -26.7136 30.3427 -246.42 87.0315 -51.2658 61.5226 -90.9437 PRESSAVG: 15280 -22.0777 73.962 -28.5376 67.6852 -8.73553 16.3231 -101.811 34.2148 21.9014 GPRESSAVG: 15280 -18.965 71.7892 -29.0147 71.1719 -7.61597 17.1358 -97.6288 33.1205 18.2231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15280 CPU: 40.2947, 0.00254276/step Wall: 40.2947, 0.00254276/step, 0.000226023 hours remaining, 207.761719 MB of memory in use. ENERGY: 15280 262.7900 850.9106 1647.6962 36.8177 -265874.6773 31645.4873 66.1030 0.0000 9371.6520 -221993.2203 81.2758 -231364.8723 -221963.6166 81.1508 -196.0036 -155.3067 534506.2497 -2.9706 -2.7860 PRESSURE: 15320 -11.7183 30.8986 -108.791 48.9016 20.9621 -9.81687 -86.7191 6.53714 -148.594 GPRESSURE: 15320 32.8591 43.7348 -64.3735 43.1268 57.389 -1.92374 -109.287 2.63399 -106.532 PRESSAVG: 15320 13.2045 48.5777 -51.4239 52.0819 53.197 -36.2589 -63.2595 -20.6326 -67.7371 GPRESSAVG: 15320 13.2398 45.6188 -48.9631 48.3603 49.6199 -35.1042 -63.5486 -21.9048 -64.2544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15320 CPU: 40.3965, 0.00254514/step Wall: 40.3965, 0.00254514/step, 0.000197955 hours remaining, 207.761719 MB of memory in use. ENERGY: 15320 263.2326 844.2027 1653.8303 40.7637 -266045.6410 31815.1937 70.8032 0.0000 9355.7954 -222001.8193 81.1383 -231357.6147 -221972.8315 81.1290 -46.4500 -5.4279 534193.2172 -0.4452 -0.4649 PRESSURE: 15360 -143.81 70.9586 -83.8431 104.882 68.078 45.9607 0.61395 23.3174 -154.735 GPRESSURE: 15360 -87.4291 59.0411 -85.9407 96.1187 71.1979 -22.8714 -16.6333 67.9497 -96.6822 PRESSAVG: 15360 19.8991 3.27624 -80.9109 32.6598 56.1883 2.86828 -26.1803 3.12212 -42.9204 GPRESSAVG: 15360 19.3413 5.88951 -75.8979 30.1144 59.1914 0.748161 -28.4512 9.96643 -45.0586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15360 CPU: 40.4981, 0.00254077/step Wall: 40.4981, 0.00254077/step, 0.000169384 hours remaining, 207.761719 MB of memory in use. ENERGY: 15360 264.1929 850.6022 1650.0311 36.5649 -266049.7470 31816.1779 70.4906 0.0000 9361.9684 -221999.7190 81.1918 -231361.6874 -221971.8036 81.2771 -76.8226 -37.6378 534630.2773 11.0556 11.1580 PRESSURE: 15400 -80.8712 -10.652 -105.202 45.5108 55.1005 -54.3604 -50.2806 -97.9798 -134.589 GPRESSURE: 15400 -34.2331 -45.1657 -117.049 39.8468 101.063 -34.4214 -51.7101 -125.283 -104.729 PRESSAVG: 15400 -39.89 -16.4075 -143.954 23.3715 47.7822 -39.6368 -72.6959 -79.4092 -29.7904 GPRESSAVG: 15400 -38.969 -22.5566 -146.214 31.0809 48.4976 -37.7349 -71.0241 -84.5429 -32.0184 TIMING: 15400 CPU: 40.6003, 0.002555/step Wall: 40.6003, 0.002555/step, 0.000141945 hours remaining, 207.761719 MB of memory in use. ENERGY: 15400 246.9124 855.7114 1647.8418 37.2060 -265995.3816 31811.8911 68.3670 0.0000 9359.6053 -221967.8466 81.1714 -231327.4519 -221939.2907 81.0709 -53.4531 -12.6331 534137.9744 -7.2994 -7.4966 PRESSURE: 15440 -8.31764 -59.0152 -162.618 57.9584 159.648 54.7898 -68.4367 23.4299 -12.0982 GPRESSURE: 15440 28.5794 -86.2227 -138.86 56.0503 190.681 24.7943 -71.3134 -3.84424 35.8678 PRESSAVG: 15440 -34.3959 -25.4611 -99.9208 69.5901 94.0439 17.1287 -27.7821 -17.0092 -36.1426 GPRESSAVG: 15440 -36.0399 -22.4903 -100.853 65.5568 95.8736 14.6872 -30.4766 -16.2611 -35.5822 TIMING: 15440 CPU: 40.7019, 0.00253955/step Wall: 40.7019, 0.00253955/step, 0.000112869 hours remaining, 207.761719 MB of memory in use. ENERGY: 15440 268.5966 849.2625 1657.4614 39.5113 -266140.9938 31912.8423 72.7537 0.0000 9372.9310 -221967.6350 81.2869 -231340.5661 -221939.4544 81.3337 46.4107 85.0426 533872.9231 7.8351 8.0839 PRESSURE: 15480 -140.704 -78.9102 -81.5679 31.2484 23.7004 67.274 16.1333 55.5854 -157.894 GPRESSURE: 15480 -138.362 0.176292 -126.475 -29.7198 69.7134 55.2588 22.3807 57.3057 -80.5658 PRESSAVG: 15480 -34.5097 -94.4658 -89.5962 14.6723 53.1634 70.6379 9.8435 49.961 -45.2414 GPRESSAVG: 15480 -35.9513 -89.126 -89.7455 10.0263 53.8489 71.2962 10.833 49.9421 -44.6436 TIMING: 15480 CPU: 40.8031, 0.00252909/step Wall: 40.8031, 0.00252909/step, 8.4303e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 15480 261.3526 815.4222 1654.7799 40.3637 -265824.3385 31657.5277 75.0448 0.0000 9353.3238 -221966.5237 81.1169 -231319.8476 -221935.7659 81.2585 -91.6325 -49.7382 534254.8126 -8.8626 -8.9153 PRESSURE: 15520 -37.8406 -8.94984 -116.034 83.3289 -75.7792 68.6077 -60.1282 40.1776 -130.16 GPRESSURE: 15520 21.2307 -13.103 -113.992 63.4905 -55.6829 99.9121 -21.6616 -20.1057 -86.1938 PRESSAVG: 15520 -2.40578 -17.4215 -152.637 87.1047 63.6721 55.8525 -76.0478 37.1484 -72.8367 GPRESSAVG: 15520 -2.78725 -16.4041 -157.257 85.9166 62.5981 57.8305 -73.9659 38.0865 -72.1139 TIMING: 15520 CPU: 40.9044, 0.00253269/step Wall: 40.9044, 0.00253269/step, 5.6282e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 15520 271.6570 835.1320 1656.9707 38.9156 -265904.4467 31771.1236 69.2802 0.0000 9294.9292 -221966.4382 80.6104 -231261.3675 -221936.8004 81.0898 -81.2600 -40.2153 533898.5629 -3.8568 -4.1010 PRESSURE: 15560 -73.7865 -5.53239 -69.9873 106.894 28.8179 26.6931 -40.1926 -14.458 -94.6929 GPRESSURE: 15560 -17.6223 16.1732 -111.726 107.089 63.7426 50.4853 -24.872 -48.4144 -58.9193 PRESSAVG: 15560 -60.3241 26.665 -118.104 121.925 40.175 66.5181 -75.5734 30.4461 6.98683 GPRESSAVG: 15560 -57.9183 24.1105 -117.976 125.316 40.4463 64.5763 -76.3959 30.4985 3.94926 TIMING: 15560 CPU: 41.0059, 0.00253784/step Wall: 41.0059, 0.00253784/step, 2.81983e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 15560 270.0272 852.7367 1638.8864 39.0723 -266065.3518 31871.3128 66.5391 0.0000 9369.7298 -221957.0476 81.2592 -231326.7774 -221926.7901 81.2738 -46.5538 -4.2663 533715.6213 -4.3874 -4.5076 PRESSURE: 15600 22.2078 -93.0841 -113.997 36.2202 122.019 3.74124 -75.553 -14.5114 -57.9587 GPRESSURE: 15600 78.2058 -75.7204 -86.9788 14.2805 126.729 -25.5663 -139.468 -4.2535 -1.12531 PRESSAVG: 15600 36.3613 -47.258 -106.304 82.0588 64.218 8.46668 -72.6648 -26.7013 -71.8552 GPRESSAVG: 15600 39.1654 -49.4569 -101.763 84.3652 62.8151 9.56288 -75.0725 -26.6482 -73.676 TIMING: 15600 CPU: 41.1077, 0.00254535/step Wall: 41.1077, 0.00254535/step, 0 hours remaining, 207.761719 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: 15600 267.9222 834.3770 1654.1098 38.6238 -266122.4354 31940.9461 71.8288 0.0000 9382.4626 -221932.1651 81.3696 -231314.6277 -221902.4778 81.4466 28.7561 67.9365 533728.0725 9.5747 9.4348 TCL: Setting parameter langevintemp to 85 TCL: Setting parameter langevinpistontemp to 85 TCL: Running for 600 steps PRESSURE: 15600 19.7038 -94.9731 -115.439 34.3315 122.388 2.87167 -76.9948 -15.3806 -60.3431 GPRESSURE: 15600 78.2688 -75.9046 -87.1028 14.0967 126.781 -25.7831 -139.592 -4.46995 -1.15849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15600 267.9222 834.3770 1654.1098 38.6238 -266122.4354 31940.9461 71.8288 0.0000 9382.1774 -221932.4504 81.3671 -231314.6277 -221903.9507 81.3671 27.2496 67.9639 533728.0725 27.2496 67.9639 PRESSURE: 15640 48.6335 40.2842 -117.335 172.23 -86.5807 26.9568 -116.763 39.5836 24.1466 GPRESSURE: 15640 67.8293 29.3089 -139.302 163.694 -31.9173 53.6778 -92.8187 15.1191 76.0443 PRESSAVG: 15640 -16.1155 4.39852 -115.28 140.692 25.3356 26.1642 -93.6609 23.3187 -13.901 GPRESSAVG: 15640 -18.4742 4.02392 -119.358 141.528 23.7794 25.8786 -85.5593 20.7975 -9.86215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15640 CPU: 41.2155, 0.00255379/step Wall: 41.2155, 0.0025538/step, 0.000397257 hours remaining, 207.761719 MB of memory in use. ENERGY: 15640 269.7000 844.8824 1651.4025 40.7960 -266022.5005 31874.2223 68.6353 0.0000 9388.6095 -221884.2525 81.4229 -231272.8620 -221857.9266 81.5930 -4.6002 37.3187 534212.1917 -1.5603 -1.5190 PRESSURE: 15680 253.82 38.9728 -71.3779 125.322 -6.27341 -42.2062 -67.9994 10.0031 111.003 GPRESSURE: 15680 284.379 43.4071 -112.248 91.8865 54.435 -60.4471 -34.7746 -48.4687 142.714 PRESSAVG: 15680 47.0828 59.2462 -86.9096 173.523 -44.2479 -20.4468 -97.6962 18.2889 -10.8205 GPRESSAVG: 15680 46.5532 57.3928 -87.174 174.828 -42.3905 -21.2385 -100.902 21.1548 -12.351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15680 CPU: 41.3173, 0.0025439/step Wall: 41.3173, 0.0025439/step, 0.000367452 hours remaining, 207.761719 MB of memory in use. ENERGY: 15680 251.8692 844.5038 1654.1964 36.3900 -266097.8891 31930.9132 68.0313 0.0000 9454.2198 -221857.7653 81.9919 -231311.9852 -221827.5804 81.6035 119.5164 160.5091 533582.0061 -2.6619 -2.7294 PRESSURE: 15720 41.7719 -73.009 -63.0751 -31.7443 -59.188 -72.9475 4.17388 -58.3286 9.82208 GPRESSURE: 15720 57.2277 -76.7081 -28.9053 -35.9858 -6.02708 -15.1009 -21.3622 -106.303 65.1452 PRESSAVG: 15720 79.5071 -3.82495 -70.1996 54.5581 -58.5579 -37.3075 -32.8858 -0.612974 -41.7242 GPRESSAVG: 15720 77.4796 -1.97954 -67.1574 53.2053 -61.6597 -39.6636 -31.8419 3.64796 -36.5733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15720 CPU: 41.4193, 0.00254984/step Wall: 41.4193, 0.00254985/step, 0.000339979 hours remaining, 207.761719 MB of memory in use. ENERGY: 15720 261.0203 840.4665 1646.5067 38.9125 -265973.5393 31826.8878 65.2989 0.0000 9459.3646 -221835.0819 82.0365 -231294.4466 -221807.4725 81.7704 -2.5314 38.7819 533655.5922 -6.9250 -6.9178 PRESSURE: 15760 52.2677 -11.3053 -39.3727 -16.6006 30.5124 49.3056 29.9313 18.4136 -32.7006 GPRESSURE: 15760 74.3068 -19.9857 -8.83829 26.7092 102.726 27.5365 43.1373 39.6136 5.66359 PRESSAVG: 15760 26.1322 8.37097 -44.9982 26.6134 1.29278 27.5265 22.9511 18.2067 9.18687 GPRESSAVG: 15760 25.9305 6.77588 -42.2754 26.3344 5.17475 32.634 23.1541 14.7304 5.79328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15760 CPU: 41.5215, 0.00255385/step Wall: 41.5215, 0.00255385/step, 0.000312137 hours remaining, 207.761719 MB of memory in use. ENERGY: 15760 259.8029 829.4370 1645.6085 42.8986 -266005.2787 31872.8425 66.8481 0.0000 9464.6470 -221823.1941 82.0823 -231287.8411 -221794.5135 81.9392 16.6932 60.8987 534095.7831 12.2039 12.2995 PRESSURE: 15800 36.3238 57.1551 -51.2572 57.057 149.453 61.0071 21.7896 11.6393 -53.6338 GPRESSURE: 15800 70.6552 61.0172 -20.8638 61.3139 178.78 45.3454 14.3376 33.5107 0.887233 PRESSAVG: 15800 11.8179 23.6183 -110.422 16.2842 31.6009 3.69791 -39.4828 -37.0202 -37.507 GPRESSAVG: 15800 14.6698 18.9022 -116.537 20.6717 29.0524 0.965486 -40.2067 -34.6815 -38.8536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15800 CPU: 41.6232, 0.0025442/step Wall: 41.6232, 0.0025442/step, 0.000282689 hours remaining, 207.761719 MB of memory in use. ENERGY: 15800 262.5054 842.9673 1644.2720 37.0246 -265991.9591 31859.9187 70.8131 0.0000 9466.1901 -221808.2679 82.0957 -231274.4579 -221779.6159 81.9297 44.0475 83.4407 533977.0601 1.9706 1.6229 PRESSURE: 15840 -57.2431 -31.2627 -167.148 -14.0065 -102.772 120.219 -133.993 66.5729 -58.2685 GPRESSURE: 15840 -20.0779 25.9564 -140.473 -67.3588 -65.0262 165.701 -66.837 1.78653 -17.2703 PRESSAVG: 15840 2.9793 4.01727 -80.5199 9.39501 54.1821 87.1718 -26.1555 34.4005 -38.8703 GPRESSAVG: 15840 3.35239 8.27937 -80.67 3.70748 55.9317 88.2131 -24.0625 33.8898 -40.8245 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15840 CPU: 41.7245, 0.00253283/step Wall: 41.7245, 0.00253282/step, 0.000253282 hours remaining, 207.761719 MB of memory in use. ENERGY: 15840 268.3241 836.1460 1652.9058 34.8333 -265914.7702 31752.8101 73.9178 0.0000 9522.2136 -221773.6194 82.5816 -231295.8330 -221742.3928 82.0114 -72.7611 -34.1248 534163.7313 6.0971 6.1532 PRESSURE: 15880 -113.007 47.295 -132.091 109.099 92.4927 36.9467 -127.207 16.5811 -227.032 GPRESSURE: 15880 -47.7116 36.9058 -110.318 131.464 122.932 45.2121 -154.499 -8.72974 -204.19 PRESSAVG: 15880 2.79604 1.91115 -80.7547 41.8193 110.243 42.0992 -66.621 3.5676 -57.4844 GPRESSAVG: 15880 4.18079 6.91283 -74.6412 39.5872 105.349 41.3663 -69.6055 2.2807 -54.1348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15880 CPU: 41.826, 0.0025356/step Wall: 41.826, 0.0025356/step, 0.000225386 hours remaining, 207.761719 MB of memory in use. ENERGY: 15880 259.7667 839.9371 1647.5018 37.9866 -265732.0639 31644.5311 71.3094 0.0000 9448.6072 -221782.4240 81.9432 -231231.0312 -221751.3678 82.1504 -82.5156 -42.9901 534196.0880 18.5183 18.4650 PRESSURE: 15920 -40.1136 36.7088 32.6608 142.471 58.6614 -54.0495 29.7419 -49.8006 -68.349 GPRESSURE: 15920 -7.83311 48.7312 49.9588 115.348 120.163 -82.1417 -9.07516 -49.6579 -36.749 PRESSAVG: 15920 44.9793 -7.64052 -78.0787 81.3342 68.1371 11.8873 -75.1794 4.08704 -68.5814 GPRESSAVG: 15920 40.9636 -1.7625 -75.863 80.8304 72.8642 8.71418 -80.7951 8.77479 -69.0911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15920 CPU: 41.927, 0.0025271/step Wall: 41.927, 0.0025271/step, 0.000196552 hours remaining, 207.761719 MB of memory in use. ENERGY: 15920 262.5917 844.9413 1646.4635 39.8712 -266007.6550 31871.1417 70.9937 0.0000 9499.8751 -221771.7768 82.3878 -231271.6519 -221743.3070 82.3232 -16.6004 25.1935 533946.2381 14.8450 14.9122 PRESSURE: 15960 -42.7951 12.4018 -93.7903 132.197 44.1144 27.3024 -46.9033 14.6308 -51.4961 GPRESSURE: 15960 10.8709 -14.5882 -75.1325 117.764 84.6649 -25.4444 -13.6517 56.1605 -18.6013 PRESSAVG: 15960 14.7825 35.2702 -65.0583 150.918 -51.0124 89.712 -41.9895 87.1243 7.00442 GPRESSAVG: 15960 20.8023 23.8303 -64.4032 157.005 -56.1589 91.7646 -40.6432 85.5885 5.8131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15960 CPU: 42.0292, 0.00255496/step Wall: 42.0292, 0.00255496/step, 0.00017033 hours remaining, 207.761719 MB of memory in use. ENERGY: 15960 252.8457 852.5349 1653.9989 40.3744 -265888.8485 31730.7154 72.3477 0.0000 9536.7724 -221749.2592 82.7078 -231286.0316 -221719.5439 82.4613 -16.7256 25.6448 534240.5682 -9.7418 -9.8478 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES PRESSURE: 16000 116.248 84.3276 -1.8735 216.358 30.6645 -21.129 29.3801 -31.7611 132.638 GPRESSURE: 16000 147.95 69.456 -22.17 233.019 64.1581 23.0267 53.8721 -49.8675 192.023 PRESSAVG: 16000 -30.016 -16.0763 -101.983 104.28 24.4477 -9.21792 -59.3462 -18.0228 -39.2803 GPRESSAVG: 16000 -33.1271 -16.769 -105.806 105.78 26.6943 -7.64711 -51.3644 -21.6567 -37.6459 TIMING: 16000 CPU: 42.1813, 0.00380206/step Wall: 42.1813, 0.00380206/step, 0.000211226 hours remaining, 207.761719 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: 16000 267.0425 845.8282 1659.7985 36.5078 -266080.3683 31976.5885 67.4240 0.0000 9468.7377 -221758.4410 82.1178 -231227.1787 -221728.4885 82.3727 93.1833 134.7103 533910.3657 -14.9496 -14.6929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16040 122.261 34.885 -133.804 141.479 31.745 9.26638 -128.235 -12.7919 21.4208 GPRESSURE: 16040 180.531 85.159 -137.257 37.2463 44.0551 4.05469 -123.286 15.7111 74.5453 PRESSAVG: 16040 -32.1211 62.9571 -59.6612 184.024 5.67059 47.9364 -37.1835 31.9904 -7.87645 GPRESSAVG: 16040 -29.5834 70.3091 -60.2852 178.139 4.03249 46.0974 -40.7141 32.8651 -8.528 TIMING: 16040 CPU: 42.2882, 0.00267284/step Wall: 42.2882, 0.00267284/step, 0.000118793 hours remaining, 207.761719 MB of memory in use. ENERGY: 16040 254.3219 860.1822 1643.3249 40.7696 -265962.4883 31896.3966 67.0405 0.0000 9452.8139 -221747.6388 81.9797 -231200.4527 -221717.6045 82.1391 58.4757 99.7105 533652.7500 -11.4423 -11.3596 PRESSURE: 16080 80.4237 -13.6936 -191.114 72.8878 9.82745 29.9742 -201.715 10.4678 -43.5682 GPRESSURE: 16080 119.365 -30.8399 -147.382 69.4194 24.512 31.81 -232.595 21.2823 26.22 PRESSAVG: 16080 17.5211 59.438 -147.178 159.371 12.1585 60.2834 -158.364 37.15 -26.9562 GPRESSAVG: 16080 17.9859 55.4266 -149.023 161.43 11.5283 63.0766 -159.592 36.8636 -26.6534 TIMING: 16080 CPU: 42.3895, 0.00253115/step Wall: 42.3895, 0.00253115/step, 8.43716e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 16080 255.4633 857.5321 1653.2751 40.8927 -265976.3516 31882.6599 67.3900 0.0000 9480.4575 -221738.6810 82.2194 -231219.1385 -221709.4634 82.5045 15.5610 56.6989 534241.6840 0.9078 0.9536 PRESSURE: 16120 169.68 43.2344 -93.6982 86.6003 147.473 85.4017 -111.704 89.9846 -23.181 GPRESSURE: 16120 222.478 35.8551 -88.9631 138.338 185.422 58.7835 -83.1148 105.501 12.9766 PRESSAVG: 16120 -10.1191 -32.1641 -69.1513 37.0344 15.6707 5.3668 -75.0412 0.296248 -13.828 GPRESSAVG: 16120 -14.6917 -32.4547 -66.5542 39.4952 17.8507 1.41011 -72.7573 1.22385 -10.9686 TIMING: 16120 CPU: 42.4909, 0.0025359/step Wall: 42.4909, 0.0025359/step, 5.63534e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 16120 267.5933 842.1727 1644.2868 37.5459 -266002.1747 31902.3807 74.7429 0.0000 9511.1544 -221722.2979 82.4857 -231233.4523 -221694.3552 82.6619 97.9906 140.2921 533876.5757 -2.7588 -2.6032 PRESSURE: 16160 42.9889 15.7598 -35.455 36.514 5.58285 43.5784 -69.7241 45.1798 15.8752 GPRESSURE: 16160 90.3283 -2.55955 -30.6863 22.7886 45.9424 74.6248 -104.055 -8.67203 39.9554 PRESSAVG: 16160 64.7143 80.7221 -82.7449 100.394 -5.16704 56.013 -111.607 61.8381 -51.2212 GPRESSAVG: 16160 67.5386 80.6163 -81.1503 92.9988 -5.04615 55.6396 -115.071 60.692 -53.983 TIMING: 16160 CPU: 42.5929, 0.00254977/step Wall: 42.5929, 0.00254977/step, 2.83308e-05 hours remaining, 207.761719 MB of memory in use. ENERGY: 16160 275.5819 854.4504 1645.9192 36.5117 -265966.1875 31815.5597 71.7789 0.0000 9534.6451 -221731.7406 82.6894 -231266.3857 -221701.6209 82.5585 21.4823 58.7420 533913.8809 2.7754 2.8365 PRESSURE: 16200 -123.992 98.5273 -83.0391 151.83 -151.317 -44.1903 -98.6278 -42.826 -49.8579 GPRESSURE: 16200 -79.2966 53.2384 -32.1023 188.201 -87.3536 -44.711 -135.152 -58.0299 -38.4307 PRESSAVG: 16200 -35.9079 7.32118 -68.4817 47.4741 -11.7495 13.9947 -100.123 17.8692 38.9959 GPRESSAVG: 16200 -36.1777 5.09197 -66.4914 50.6277 -12.1934 18.4695 -98.9134 17.7312 39.4667 TIMING: 16200 CPU: 42.6948, 0.00254626/step Wall: 42.6948, 0.00254626/step, 0 hours remaining, 207.761719 MB of memory in use. ENERGY: 16200 262.2809 848.1450 1645.5249 37.4770 -265633.8598 31537.2024 68.3582 0.0000 9530.4074 -221704.4640 82.6526 -231234.8714 -221674.4639 82.4941 -108.3891 -68.3603 534045.4873 -2.8871 -2.9681 TCL: Setting parameter langevintemp to 86 TCL: Setting parameter langevinpistontemp to 86 TCL: Running for 600 steps PRESSURE: 16200 -124.597 99.8911 -84.2587 153.194 -149.132 -44.4649 -99.8472 -43.1008 -51.063 GPRESSURE: 16200 -79.1186 53.1839 -31.9968 188.147 -87.1916 -44.5375 -135.046 -57.8566 -38.5964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 16200 262.2809 848.1450 1645.5249 37.4770 -265633.8592 31537.2024 68.3582 0.0000 9530.1192 -221704.7516 82.6501 -231234.8708 -221675.4591 82.6501 -108.2641 -68.3022 534045.4873 -108.2641 -68.3022 PRESSURE: 16240 -43.6449 104.97 -36.0732 215.803 17.8473 87.2738 -0.883851 66.1438 -76.2068 GPRESSURE: 16240 -27.6294 107.15 -46.1678 225.804 38.1253 63.7655 31.2047 77.1699 1.28808 PRESSAVG: 16240 26.4946 74.7976 -55.0782 155.9 -2.97646 3.37153 -44.702 -4.99525 1.38197 GPRESSAVG: 16240 24.0917 75.7004 -61.1013 159.102 -1.69745 2.4259 -40.2953 -8.0745 3.00938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16240 CPU: 42.8024, 0.00254701/step Wall: 42.8024, 0.002547/step, 0.000396201 hours remaining, 207.761719 MB of memory in use. ENERGY: 16240 272.2541 846.1451 1649.4255 36.8041 -265809.5101 31683.2328 70.6179 0.0000 9557.0109 -221694.0197 82.8834 -231251.0306 -221663.9870 82.6635 -34.0015 3.9280 533803.6757 8.3000 8.4679 LDB: ============= START OF LOAD BALANCING ============== 46.3891 LDB: ============== END OF LOAD BALANCING =============== 46.3892 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46.3907 PRESSURE: 16280 13.5808 -87.8037 -82.3133 26.7137 158.02 -31.5706 -30.3586 -56.0108 -1.69077 GPRESSURE: 16280 82.0946 -88.6008 -17.2067 -9.93746 172.692 -95.4285 -77.8705 -13.9676 31.4173 PRESSAVG: 16280 -32.2132 31.6071 -75.3835 150.418 84.049 13.2793 -23.9126 -14.3715 -52.3712 GPRESSAVG: 16280 -30.2045 30.8272 -77.6131 155.523 85.216 14.5939 -27.2538 -11.7082 -55.7967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16280 CPU: 42.9065, 0.0026035/step Wall: 42.9065, 0.0026035/step, 0.000376061 hours remaining, 208.039062 MB of memory in use. ENERGY: 16280 270.8551 848.0078 1653.5668 39.7529 -266016.8760 31916.0862 73.1351 0.0000 9538.6830 -221676.7891 82.7244 -231215.4721 -221647.6450 82.7249 56.6368 95.4011 533921.2915 -0.1785 -0.2618 PRESSURE: 16320 81.4544 -26.594 -101.464 30.026 65.8842 -9.48937 -7.7978 -34.8767 -135.985 GPRESSURE: 16320 112.671 -57.1647 -80.2303 59.5379 128.178 -53.776 -60.7029 10.9321 -107.804 PRESSAVG: 16320 -8.16916 6.15884 -60.8881 99.2449 -5.49866 -35.527 10.2845 -57.9197 -21.5525 GPRESSAVG: 16320 -8.78306 6.79452 -53.998 93.9985 -5.03098 -43.2616 5.96425 -51.1455 -21.4509 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16320 CPU: 43.009, 0.00256079/step Wall: 43.009, 0.0025608/step, 0.000341439 hours remaining, 208.039062 MB of memory in use. ENERGY: 16320 263.6493 844.4605 1652.9748 41.7422 -265928.9863 31832.2069 73.2656 0.0000 9563.1837 -221657.5033 82.9369 -231220.6869 -221627.5420 82.7013 3.7847 44.3482 534319.4542 -11.7401 -11.7550 PRESSURE: 16360 -141.5 -63.0283 -88.9295 -58.7456 97.2871 96.4112 -0.80198 101.79 -217.476 GPRESSURE: 16360 -96.1774 -97.1653 -55.19 -50.5408 133.344 98.5922 -9.10944 91.7569 -181.662 PRESSAVG: 16360 15.9466 -59.5554 -86.9166 -38.2435 75.1358 62.9969 10.0859 51.0123 -100.31 GPRESSAVG: 16360 15.2704 -56.7128 -85.439 -40.7773 72.9054 66.7391 11.5501 50.6417 -97.8002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16360 CPU: 43.1111, 0.00255343/step Wall: 43.1111, 0.00255343/step, 0.000312086 hours remaining, 208.039062 MB of memory in use. ENERGY: 16360 266.1051 875.1849 1635.7206 37.6433 -265790.0994 31758.1381 70.4568 0.0000 9508.3503 -221638.5003 82.4613 -231146.8506 -221608.2942 82.8605 -87.2295 -48.1649 534318.7443 -3.0760 -3.2081 LDB: ============= START OF LOAD BALANCING ============== 46.6471 LDB: Largest compute 5788 load 0.018364 is 15.6% of average load 0.117748 LDB: Average compute 0.001324 is 1.1% of average load 0.117748 LDB: TIME 46.6507 LOAD: AVG 0.117748 MAX 0.164333 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.039 MB LDB: TIME 46.651 LOAD: AVG 0.117748 MAX 0.164333 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 46.6511 LOAD: AVG 0.117748 MAX 0.164333 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 46.6529 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46.6574 PRESSURE: 16400 -3.12641 10.5229 -122.926 -13.8631 -71.5961 -58.5102 -56.347 -35.4872 -139.938 GPRESSURE: 16400 66.1264 -10.7341 -109.376 -20.6397 -6.49144 -34.7002 -74.1957 -69.4261 -144.769 PRESSAVG: 16400 57.6686 39.0001 -100.586 22.8565 20.7289 16.2946 -22.2413 30.7198 -61.3817 GPRESSAVG: 16400 56.478 36.4123 -106.187 23.0093 23.5542 16.0958 -23.4599 25.8803 -63.2697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16400 CPU: 43.2238, 0.00281681/step Wall: 43.2238, 0.00281681/step, 0.000312978 hours remaining, 206.433594 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: 16400 260.5329 821.4050 1653.9525 39.6119 -265739.3134 31693.2578 68.9105 0.0000 9575.6227 -221626.0202 83.0448 -231201.6429 -221596.1153 82.9488 -71.5536 -28.3779 534222.1829 5.6720 5.5875 PRESSURE: 16440 41.8426 32.8463 -90.6432 31.7931 -174.312 57.0073 -36.2324 96.9365 26.4365 GPRESSURE: 16440 59.4806 56.9584 -78.4912 38.1118 -139.478 34.3103 6.72933 76.9514 109.14 PRESSAVG: 16440 13.2722 34.8513 -90.825 23.9945 -18.6183 -24.6038 -33.9395 13.3161 9.14543 GPRESSAVG: 16440 13.674 33.3678 -91.8638 21.2473 -20.9036 -17.2565 -28.8578 12.178 11.2003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16440 CPU: 43.325, 0.00252927/step Wall: 43.325, 0.00252927/step, 0.000252927 hours remaining, 206.433594 MB of memory in use. ENERGY: 16440 273.6209 836.1092 1652.2390 38.1968 -265816.9988 31744.8691 69.5189 0.0000 9590.8234 -221611.6215 83.1766 -231202.4448 -221582.5768 83.0247 -35.3441 9.7144 533720.7894 1.2665 1.3236 PRESSURE: 16480 180.09 9.7647 -48.3216 0.217784 -80.6577 60.1336 -25.6745 88.0509 7.27967 GPRESSURE: 16480 212.353 20.9517 -14.7469 -20.1904 -49.0363 46.8516 -47.483 86.2375 66.475 PRESSAVG: 16480 98.933 -3.71366 -81.5474 -4.41711 -67.5164 44.4465 -43.904 78.4283 3.61492 GPRESSAVG: 16480 97.2118 -2.66339 -81.2984 -1.21825 -66.74 37.3546 -45.1802 80.6955 4.15645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16480 CPU: 43.4263, 0.00253462/step Wall: 43.4263, 0.00253462/step, 0.000225299 hours remaining, 206.433594 MB of memory in use. ENERGY: 16480 278.8362 854.2703 1636.1676 38.4921 -265830.8661 31768.1696 73.6405 0.0000 9591.5279 -221589.7618 83.1827 -231181.2897 -221559.3776 83.0722 35.5707 76.5973 533429.3677 11.6772 11.5428 PRESSURE: 16520 125.534 47.4163 -167.923 40.9138 193.803 22.2291 -152.829 5.96383 1.42625 GPRESSURE: 16520 165.015 27.081 -193.83 44.5588 238.523 0.831653 -162.883 -20.0767 35.3144 PRESSAVG: 16520 -3.05239 -23.8812 -72.4041 -37.3422 5.1271 23.455 -51.1144 27.9599 -46.3195 GPRESSAVG: 16520 -1.63834 -24.5283 -69.7884 -39.4896 5.3914 25.6267 -54.2246 25.6211 -47.9709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16520 CPU: 43.5282, 0.0025474/step Wall: 43.5282, 0.0025474/step, 0.000198131 hours remaining, 206.433594 MB of memory in use. ENERGY: 16520 261.3221 839.6659 1640.9121 38.5412 -265923.9014 31850.0196 72.5731 0.0000 9627.1130 -221593.7544 83.4913 -231220.8675 -221565.0016 83.1223 106.9212 146.2843 533383.6629 -14.7483 -14.7393 PRESSURE: 16560 -18.1328 -7.02809 -10.6572 33.615 -119.267 94.3219 47.1502 56.7481 -127 GPRESSURE: 16560 9.03625 -72.3926 22.7752 73.0376 -77.0358 114.674 18.787 57.2164 -80.0516 PRESSAVG: 16560 -2.37039 26.5272 -70.7641 50.5444 40.7696 46.4018 -37.3467 11.3741 3.6219 GPRESSAVG: 16560 -2.89944 20.9318 -72.558 54.2926 41.6351 40.7959 -36.502 10.5642 3.33901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16560 CPU: 43.63, 0.00254297/step Wall: 43.63, 0.00254297/step, 0.000169531 hours remaining, 206.433594 MB of memory in use. ENERGY: 16560 277.1693 824.2266 1656.4262 39.4473 -265662.2872 31637.1819 73.0267 0.0000 9568.1929 -221586.6163 82.9803 -231154.8092 -221557.5073 83.1882 -88.1331 -49.3504 533941.5926 14.0070 14.0249 PRESSURE: 16600 -48.8104 32.3581 -29.6154 115.523 51.5944 -34.6196 1.92005 -64.5755 -198.395 GPRESSURE: 16600 -5.23151 85.1422 -2.40625 78.8811 73.8002 -7.12958 18.625 -73.3627 -144.151 PRESSAVG: 16600 28.2931 44.4544 -3.13434 108.544 7.06699 72.8479 51.1296 44.0119 -86.8237 GPRESSAVG: 16600 27.5278 52.0996 2.97149 109.473 2.71771 79.5511 49.7312 46.5009 -82.2362 TIMING: 16600 CPU: 43.7313, 0.002533/step Wall: 43.7313, 0.002533/step, 0.000140722 hours remaining, 206.433594 MB of memory in use. ENERGY: 16600 268.0709 855.7859 1652.5133 37.5257 -265751.2556 31678.4794 67.7838 0.0000 9586.1740 -221604.9226 83.1363 -231191.0965 -221574.3883 82.9501 -65.2036 -25.1941 534189.5868 -17.1546 -17.3302 PRESSURE: 16640 -143.89 78.2519 -38.687 113.782 -76.5164 90.8013 -62.8049 61.7074 -189.006 GPRESSURE: 16640 -144.068 62.915 -37.5015 141.173 15.967 70.124 -75.2293 80.8835 -163.584 PRESSAVG: 16640 11.7586 73.0594 -33.401 138.502 72.8798 18.0381 -37.7277 -10.9384 -86.7986 GPRESSAVG: 16640 10.5391 75.2476 -35.2079 136.451 74.3064 18.0428 -33.3569 -11.3248 -87.1487 TIMING: 16640 CPU: 43.833, 0.00254237/step Wall: 43.833, 0.00254237/step, 0.000112994 hours remaining, 206.433594 MB of memory in use. ENERGY: 16640 273.5531 845.8692 1642.4399 38.2737 -265620.5027 31562.3525 68.6049 0.0000 9600.6192 -221588.7902 83.2615 -231189.4094 -221558.7121 83.3013 -136.4707 -97.2282 534247.6453 -0.7201 -0.7677 PRESSURE: 16680 21.3808 121.07 18.1415 152.91 147.78 52.7424 36.1309 37.0123 -121.366 GPRESSURE: 16680 58.9786 140.704 24.6804 123.264 191.647 13.7385 1.53176 51.9219 -84.4052 PRESSAVG: 16680 42.8789 43.3865 -47.782 72.4641 65.2305 47.8017 -52.9215 23.5491 -102.482 GPRESSAVG: 16680 44.7665 44.5722 -53.484 66.762 66.6971 47.0918 -51.7976 24.8965 -106.089 TIMING: 16680 CPU: 43.9345, 0.00253749/step Wall: 43.9345, 0.00253749/step, 8.4583e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 16680 262.3667 851.8918 1655.7622 40.3525 -265769.2572 31721.0533 68.2224 0.0000 9601.8720 -221567.7363 83.2724 -231169.6082 -221537.3368 83.3606 15.9317 55.4067 533455.2837 1.8757 1.7917 PRESSURE: 16720 26.5041 87.9492 -97.1894 113.942 115.692 70.9554 -69.3856 92.9341 77.4272 GPRESSURE: 16720 83.4414 44.1464 -33.3461 125.812 168.334 44.4854 -116.238 120.583 89.6546 PRESSAVG: 16720 8.83268 54.4144 -53.5265 85.5973 29.5993 48.0762 -27.4886 51.3261 -25.264 GPRESSAVG: 16720 10.1976 51.9114 -50.3082 87.3552 30.2816 44.7054 -27.1465 50.115 -27.9481 TIMING: 16720 CPU: 44.0359, 0.00253633/step Wall: 44.0359, 0.00253633/step, 5.63628e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 16720 281.0860 854.4548 1642.8311 38.3245 -265857.1575 31819.3228 67.9595 0.0000 9601.5873 -221551.5915 83.2699 -231153.1788 -221521.9796 83.2766 73.2079 113.8100 532940.2934 4.3893 4.1771 PRESSURE: 16760 54.3083 66.3906 -45.2466 77.4275 29.8449 44.9552 1.6572 71.6034 -174.01 GPRESSURE: 16760 90.0366 72.2544 -17.8232 70.8275 60.305 68.7879 24.3694 69.8427 -119.97 PRESSAVG: 16760 34.5673 8.10226 -75.9782 26.379 8.80146 34.6291 -35.9303 63.1384 -55.2286 GPRESSAVG: 16760 33.8437 9.22328 -71.9925 22.1259 6.76008 38.9662 -38.756 58.1523 -52.1359 TIMING: 16760 CPU: 44.1377, 0.00254393/step Wall: 44.1377, 0.00254393/step, 2.82659e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 16760 267.2093 858.8709 1631.1114 38.8997 -265663.4784 31648.5222 69.1578 0.0000 9615.7751 -221533.9321 83.3930 -231149.7072 -221504.3559 83.4380 -29.9524 10.1239 533914.1273 -3.9533 -3.8440 PRESSURE: 16800 -110.211 -57.3692 -85.8441 -16.8838 -140.915 -74.6269 -21.2903 -64.3999 -170.804 GPRESSURE: 16800 -60.0667 -24.3968 -130.651 -11.6501 -93.6749 -46.6153 -10.5531 -71.5819 -152.389 PRESSAVG: 16800 59.705 34.5041 -100.671 55.6002 15.7385 28.2469 -47.6329 48.6329 -74.2834 GPRESSAVG: 16800 60.6952 37.3484 -107.613 59.5284 15.8384 26.9789 -44.2705 51.6728 -75.7485 TIMING: 16800 CPU: 44.2391, 0.0025359/step Wall: 44.2391, 0.0025359/step, 0 hours remaining, 206.433594 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: 16800 271.2619 844.4173 1644.9266 36.8272 -265725.0459 31668.7184 68.3182 0.0000 9628.8922 -221561.6840 83.5067 -231190.5762 -221530.5885 83.6062 -140.6433 -102.0434 534021.0041 0.3867 0.2617 TCL: Setting parameter langevintemp to 87 TCL: Setting parameter langevinpistontemp to 87 TCL: Running for 600 steps PRESSURE: 16800 -109.423 -57.6898 -86.8309 -17.2044 -139.959 -76.1667 -22.2769 -65.9404 -173.631 GPRESSURE: 16800 -60.1535 -24.3462 -130.785 -11.5995 -93.6001 -46.5117 -10.6868 -71.479 -152.261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16800 271.2619 844.4173 1644.9266 36.8272 -265725.0461 31668.7184 68.3182 0.0000 9628.6010 -221561.9755 83.5042 -231190.5765 -221531.6455 83.5042 -141.0044 -102.0047 534021.0041 -141.0044 -102.0047 PRESSURE: 16840 -55.9011 0.986062 -204.837 40.535 80.7539 -61.7645 -119.079 -86.0039 -19.0687 GPRESSURE: 16840 -8.17563 8.48658 -159.548 24.6893 104.26 -26.7341 -150.861 -100.797 30.3046 PRESSAVG: 16840 -5.13137 -12.2505 -138.903 39.1336 63.4022 4.69092 -60.5317 -2.93373 -54.7466 GPRESSAVG: 16840 -5.77116 -12.8364 -135.33 40.72 63.2969 4.34122 -67.3422 -2.7562 -53.4071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16840 CPU: 44.347, 0.00255478/step Wall: 44.347, 0.00255478/step, 0.000397409 hours remaining, 206.433594 MB of memory in use. ENERGY: 16840 273.9831 854.3000 1646.6876 39.9338 -265865.9344 31815.1394 68.7364 0.0000 9626.9460 -221540.2082 83.4899 -231167.1543 -221511.5257 83.4564 1.9280 42.1298 533767.6124 1.1748 1.3729 PRESSURE: 16880 -139.399 133.666 -106.858 155.08 -124.95 -13.355 7.36113 -24.2364 -144.571 GPRESSURE: 16880 -88.2913 108.928 -145.917 156.3 -65.1419 -48.3733 60.1652 20.7194 -135.419 PRESSAVG: 16880 -55.3904 20.6465 -107.684 54.7784 47.6082 -6.3163 -4.88779 -26.84 32.6097 GPRESSAVG: 16880 -55.7401 21.7753 -110.593 53.1595 47.5186 -6.9074 1.75101 -25.7472 32.6714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16880 CPU: 44.4487, 0.00254226/step Wall: 44.4487, 0.00254226/step, 0.000367216 hours remaining, 206.433594 MB of memory in use. ENERGY: 16880 279.5951 853.4700 1655.5093 36.9604 -265674.5043 31615.6492 69.6348 0.0000 9657.9558 -221505.7297 83.7588 -231163.6855 -221477.0409 83.5341 -136.3065 -96.2841 534349.3501 8.2758 8.1500 PRESSURE: 16920 -154.491 67.2953 -75.5255 57.8537 -185.875 -60.1927 -4.01272 -49.6013 -124.359 GPRESSURE: 16920 -124.046 52.3706 -78.838 67.9327 -143.299 -85.75 50.5281 -43.8858 -79.1577 PRESSAVG: 16920 -40.8586 86.293 -97.6646 80.5261 26.8492 27.9217 -7.83941 25.943 7.01746 GPRESSAVG: 16920 -40.9381 86.5735 -95.7797 77.1535 30.5075 28.7132 -8.57876 25.0751 2.93832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16920 CPU: 44.5511, 0.00256169/step Wall: 44.5511, 0.00256168/step, 0.000341558 hours remaining, 206.433594 MB of memory in use. ENERGY: 16920 276.3062 850.8260 1650.7910 43.6778 -265613.5544 31603.5664 69.8684 0.0000 9633.1741 -221485.3444 83.5439 -231118.5185 -221455.1421 83.7830 -154.9081 -115.5009 534285.6302 -2.3306 -2.4975 PRESSURE: 16960 20.6556 66.4173 -74.0481 114.985 -148.972 7.43145 25.0423 53.1309 -123.683 GPRESSURE: 16960 43.6487 29.549 -112.37 172.134 -106.471 2.8138 35.2454 124.797 -69.3912 PRESSAVG: 16960 13.0947 50.6752 -104.772 72.4281 -6.47233 -14.4295 -15.1515 12.795 -32.7329 GPRESSAVG: 16960 13.4209 42.9828 -110.043 78.4904 -11.6865 -10.5278 -14.3651 10.4115 -27.4282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16960 CPU: 44.6534, 0.00255716/step Wall: 44.6534, 0.00255717/step, 0.000312543 hours remaining, 206.433594 MB of memory in use. ENERGY: 16960 257.6098 825.5676 1656.9823 40.2277 -265712.2646 31688.8240 65.3710 0.0000 9715.6118 -221462.0704 84.2588 -231177.6822 -221431.5118 83.7162 -83.9996 -44.0713 533881.4802 -8.7035 -8.5646 PRESSURE: 17000 -39.1221 39.2159 -138.78 104.455 19.1081 -115.088 -25.0812 -84.86 -161.597 GPRESSURE: 17000 -7.40221 73.7732 -117.929 77.6791 70.2935 -76.4637 -57.6369 -130.092 -123.901 PRESSAVG: 17000 11.0716 37.9724 -98.761 97.7073 44.708 -58.1978 6.42711 -16.2728 -60.3695 GPRESSAVG: 17000 10.518 42.1058 -97.0541 95.6267 47.146 -64.4671 7.39231 -9.70024 -62.8387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17000 CPU: 44.7566, 0.00257855/step Wall: 44.7565, 0.00257855/step, 0.000286505 hours remaining, 206.433594 MB of memory in use. ENERGY: 17000 259.4286 833.2277 1645.7158 35.5502 -265535.2511 31593.3523 63.8815 0.0000 9680.1342 -221423.9609 83.9511 -231104.0951 -221393.4493 83.9125 -60.5371 -20.3367 534137.5351 -1.5300 -1.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17040 19.8205 -18.0782 -173.517 81.2691 -7.51617 -10.7445 -74.4369 -34.4976 -309.348 GPRESSURE: 17040 42.3217 30.4792 -157.199 14.133 21.9596 2.26588 -70.2051 -13.7142 -236.368 PRESSAVG: 17040 48.8928 50.9081 -145.92 134.601 38.879 29.7231 -31.8104 32.708 -64.4322 GPRESSAVG: 17040 48.2565 50.1734 -140.703 136.119 36.9565 36.2372 -36.3002 27.0619 -60.1116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17040 CPU: 44.8901, 0.00333902/step Wall: 44.8901, 0.00333902/step, 0.000333902 hours remaining, 206.433594 MB of memory in use. ENERGY: 17040 275.7925 875.1395 1644.4799 38.5064 -265622.0379 31624.9376 71.3689 0.0000 9677.8670 -221413.9461 83.9315 -231091.8131 -221382.6425 84.1814 -99.0144 -57.3622 533965.1801 7.7799 8.3671 PRESSURE: 17080 -121.654 -47.4493 -151.052 34.1093 46.3941 160.881 -66.8757 119.295 -99.7649 GPRESSURE: 17080 -62.869 -1.96138 -182.286 10.6135 113.711 153.908 -44.485 112.939 -101.702 PRESSAVG: 17080 63.5356 -27.5468 -102.845 67.8174 88.5002 54.8071 -7.23235 19.3658 -135.358 GPRESSAVG: 17080 64.0901 -31.5386 -108.282 67.9909 89.6649 53.9878 -6.93882 23.9978 -138.145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17080 CPU: 44.9916, 0.00253708/step Wall: 44.9916, 0.00253708/step, 0.000225518 hours remaining, 206.433594 MB of memory in use. ENERGY: 17080 273.3378 850.9511 1641.5599 37.3844 -265639.9883 31686.9064 71.2840 0.0000 9686.4655 -221392.0992 84.0061 -231078.5646 -221362.2393 84.1352 -58.3415 -16.9533 534294.7623 5.5591 5.2033 PRESSURE: 17120 -88.9312 55.6581 -41.4446 94.7489 183.084 8.34603 21.4158 9.71823 -85.1477 GPRESSURE: 17120 -35.0879 53.2996 -39.2197 87.5244 227.093 13.6594 24.7575 32.6646 -64.3918 PRESSAVG: 17120 -67.7726 -13.4318 -83.2286 42.9543 72.976 97.6141 -9.10454 73.17 -60.8446 GPRESSAVG: 17120 -66.701 -11.0341 -82.87 42.7263 71.861 95.882 -11.0942 77.6269 -60.5113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17120 CPU: 45.0935, 0.00254714/step Wall: 45.0935, 0.00254714/step, 0.000198111 hours remaining, 206.433594 MB of memory in use. ENERGY: 17120 266.1118 855.6357 1639.7271 39.5530 -265618.1507 31685.3952 71.6792 0.0000 9666.8816 -221393.1671 83.8362 -231060.0486 -221365.3402 84.1400 3.0017 42.5377 534078.2916 -18.5470 -18.4504 PRESSURE: 17160 -243.16 -14.5589 -36.752 -42.7018 -102.474 62.0582 -14.0443 92.6035 -90.8719 GPRESSURE: 17160 -208.618 14.369 6.46018 -95.0596 -36.8986 33.0991 -21.9478 36.4156 -68.8963 PRESSAVG: 17160 -47.0871 2.84855 -51.398 1.74563 37.5736 -0.484691 -8.56085 13.7626 11.0995 GPRESSAVG: 17160 -46.1599 7.68469 -44.6252 -0.236528 38.9984 0.678546 -10.0264 6.95118 8.92739 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17160 CPU: 45.1949, 0.0025367/step Wall: 45.1949, 0.0025367/step, 0.000169113 hours remaining, 206.433594 MB of memory in use. ENERGY: 17160 275.8957 859.3060 1646.0864 40.8876 -265575.8600 31577.4451 73.1145 0.0000 9697.1464 -221405.9783 84.0987 -231103.1246 -221374.3739 84.0671 -145.5017 -104.8042 534174.8415 0.5287 0.5886 PRESSURE: 17200 -62.3194 73.1158 -116.888 39.1271 49.5738 10.3689 -101.498 31.5997 -5.69451 GPRESSURE: 17200 -40.1383 96.9015 -116.507 9.02512 105.079 36.479 -87.918 50.2008 37.9284 PRESSAVG: 17200 -3.55454 11.9114 -115.311 -19.5998 -9.45522 31.6989 -101.316 69.6044 13.5394 GPRESSAVG: 17200 -4.8751 8.87729 -115.66 -20.5129 -10.3145 28.9562 -95.2906 70.52 15.493 TIMING: 17200 CPU: 45.2967, 0.00254369/step Wall: 45.2967, 0.00254369/step, 0.000141316 hours remaining, 206.433594 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: 17200 263.9092 863.8645 1641.1543 40.5875 -265691.5182 31728.6589 70.9651 0.0000 9667.1956 -221415.1832 83.8389 -231082.3788 -221385.3384 84.2319 -6.1467 34.2897 534061.3174 0.1766 0.1011 PRESSURE: 17240 -86.0655 55.6487 -14.2315 18.6287 -54.2077 10.3552 -32.9707 15.8868 6.70569 GPRESSURE: 17240 -39.9936 69.9309 -16.4794 67.4693 -3.35215 -41.9444 -55.0197 39.9568 27.3663 PRESSAVG: 17240 -65.3478 68.9207 -60.9195 31.199 34.4021 57.9599 -61.6427 68.0385 15.7384 GPRESSAVG: 17240 -65.892 74.817 -62.0175 35.0373 35.2754 56.9594 -65.0076 67.4995 15.1672 TIMING: 17240 CPU: 45.3977, 0.00252474/step Wall: 45.3977, 0.00252474/step, 0.00011221 hours remaining, 206.433594 MB of memory in use. ENERGY: 17240 263.6790 854.2036 1650.3676 40.3505 -265647.4550 31637.1475 69.1485 0.0000 9709.1646 -221423.3938 84.2029 -231132.5584 -221392.4377 84.2104 -44.5225 -5.3265 534102.5292 -5.0691 -5.1498 PRESSURE: 17280 28.0897 17.6023 -1.75925 31.437 -69.9889 60.0034 -23.5583 54.8182 -118.327 GPRESSURE: 17280 45.0383 -22.1226 0.721521 46.4702 -15.4206 72.6745 18.4236 74.566 -58.4372 PRESSAVG: 17280 -11.3112 36.813 -87.6902 24.5152 2.11047 28.2893 -109.571 28.104 4.39323 GPRESSAVG: 17280 -11.4958 28.7927 -94.1067 23.0446 1.10424 29.3734 -101.173 30.9629 5.84604 TIMING: 17280 CPU: 45.4992, 0.0025378/step Wall: 45.4992, 0.0025378/step, 8.45934e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 17280 273.5358 845.8835 1647.7002 40.5486 -265592.2172 31610.0792 66.7621 0.0000 9736.7853 -221370.9225 84.4425 -231107.7077 -221339.8534 84.3797 -53.4088 -9.6065 533998.3822 -1.6025 -1.5152 PRESSURE: 17320 103.913 -28.2917 -98.4284 8.24629 206.435 54.1901 -103.005 25.6296 109.373 GPRESSURE: 17320 151.497 -33.0708 -63.941 22.2217 231.807 61.7548 -89.2039 11.2541 154.883 PRESSAVG: 17320 15.1646 37.0758 -78.0256 67.0867 37.6302 44.8774 -93.1831 26.6827 -67.3825 GPRESSAVG: 17320 13.8918 35.5214 -73.56 73.6374 39.9878 46.7934 -99.2688 26.406 -68.0995 TIMING: 17320 CPU: 45.6006, 0.00253605/step Wall: 45.6006, 0.00253605/step, 5.63567e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 17320 265.1135 860.5686 1650.3409 44.4889 -265856.0152 31902.2035 65.9923 0.0000 9721.0124 -221346.2951 84.3057 -231067.3075 -221318.1093 84.3661 139.9069 179.3955 533814.1052 -4.8626 -4.7399 PRESSURE: 17360 -0.432713 -47.8112 -104.127 2.83146 89.6369 5.89274 -81.6213 -17.1178 29.275 GPRESSURE: 17360 37.673 -28.1666 -94.2846 -11.1405 105.562 26.4624 -75.7567 -64.52 94.1196 PRESSAVG: 17360 -18.9455 36.3722 -67.1187 72.7984 36.8034 110.541 -54.6746 83.4836 -28.893 GPRESSAVG: 17360 -15.9532 44.311 -70.0029 60.9845 31.7083 108.467 -52.5236 81.0656 -26.8641 TIMING: 17360 CPU: 45.7023, 0.0025415/step Wall: 45.7023, 0.0025415/step, 2.82389e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 17360 257.6091 854.9393 1643.6127 35.8125 -265704.7528 31770.2006 68.7221 0.0000 9737.2069 -221336.6496 84.4461 -231073.8564 -221304.4471 84.3819 39.4931 79.1182 534291.6957 -3.6784 -3.7030 PRESSURE: 17400 -63.9066 -75.9638 -183.908 53.0149 101.467 70.3376 -166.691 49.3571 -110.875 GPRESSURE: 17400 -15.5799 -23.4745 -168.55 40.9964 132.337 117.994 -197.153 2.90448 -73.8634 PRESSAVG: 17400 -63.9815 -54.3303 -146.877 38.442 43.4634 -19.8805 -129.694 -41.4565 28.2046 GPRESSAVG: 17400 -66.9014 -57.3353 -144.078 43.2525 46.3005 -20.9084 -132.612 -40.5455 28.0653 TIMING: 17400 CPU: 45.8041, 0.00254416/step Wall: 45.8041, 0.00254416/step, 0 hours remaining, 206.433594 MB of memory in use. ENERGY: 17400 260.5754 863.5114 1637.2699 38.7062 -265574.0176 31672.8652 67.5979 0.0000 9709.6651 -221323.8266 84.2073 -231033.4917 -221293.1659 84.5463 -24.4381 14.2978 534570.0637 2.5622 2.4881 TCL: Setting parameter langevintemp to 88 TCL: Setting parameter langevinpistontemp to 88 TCL: Running for 600 steps PRESSURE: 17400 -65.2946 -75.0829 -183.64 53.8957 102.699 69.2141 -166.423 48.234 -110.149 GPRESSURE: 17400 -15.6903 -23.3558 -168.66 41.1151 132.462 118.013 -197.263 2.92455 -73.9525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 17400 260.5754 863.5114 1637.2699 38.7062 -265574.0162 31672.8652 67.5979 0.0000 9709.3674 -221324.1228 84.2047 -231033.4902 -221293.8781 84.2047 -24.2483 14.2729 534570.0637 -24.2483 14.2729 PRESSURE: 17440 -48.9834 18.7644 -117.68 137.801 24.568 19.3735 -120.397 35.9466 -73.6032 GPRESSURE: 17440 19.0429 -26.7553 -78.0889 186.238 38.8193 98.3107 -118.788 -16.8648 -38.3964 PRESSAVG: 17440 12.4333 22.9416 -201.299 159.269 55.4002 34.1106 -193.145 31.5899 -44.5952 GPRESSAVG: 17440 13.5055 20.0493 -198.527 156.871 57.2843 36.2194 -191.274 33.7834 -48.3324 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17440 CPU: 45.9116, 0.00254434/step Wall: 45.9116, 0.00254434/step, 0.000395786 hours remaining, 206.433594 MB of memory in use. ENERGY: 17440 266.9723 869.2657 1651.7516 41.7034 -265625.1823 31654.4298 70.8674 0.0000 9772.8307 -221297.3615 84.7551 -231070.1922 -221269.9240 84.5206 -32.6729 6.4886 534240.0086 7.7461 7.4858 PRESSURE: 17480 -150.874 13.4299 -118.172 99.983 -6.46916 34.5295 -111.768 66.525 -86.9224 GPRESSURE: 17480 -114.302 71.7727 -89.0195 113.05 14.5346 22.0932 -132.188 44.329 -29.0007 PRESSAVG: 17480 19.4554 -20.4568 -76.0471 81.3424 48.7851 8.64696 -72.6606 34.8267 -40.7193 GPRESSAVG: 17480 18.6728 -22.067 -81.5349 91.8116 47.3705 13.0122 -69.8977 31.1079 -38.4843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17480 CPU: 46.0133, 0.00254142/step Wall: 46.0133, 0.00254142/step, 0.000367094 hours remaining, 206.433594 MB of memory in use. ENERGY: 17480 274.8297 841.8177 1642.8895 40.1991 -265549.1025 31593.4870 72.1655 0.0000 9780.9388 -221302.7752 84.8254 -231083.7141 -221271.3902 84.8140 -81.4217 -42.9228 534257.3692 9.1737 9.1863 PRESSURE: 17520 24.4229 -37.6122 -131.266 52.4249 -46.8794 10.2461 -98.5458 24.9681 -50.9131 GPRESSURE: 17520 66.0529 -36.3516 -112.353 48.8271 8.45872 19.7703 -107.898 32.0724 -28.1585 PRESSAVG: 17520 37.8012 16.6844 -146.62 106.183 -30.8836 13.6791 -126.375 39.7373 8.69433 GPRESSAVG: 17520 38.0283 15.4071 -142.861 97.6641 -31.5425 9.97227 -130.117 35.9826 9.62983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17520 CPU: 46.1148, 0.00253861/step Wall: 46.1148, 0.00253861/step, 0.000338481 hours remaining, 206.433594 MB of memory in use. ENERGY: 17520 276.5775 852.7692 1653.6637 43.6631 -265732.0684 31752.2750 74.5658 0.0000 9812.7844 -221265.7698 85.1016 -231078.5542 -221235.2880 84.8726 -24.4565 15.4510 533817.3825 5.2040 5.3719 PRESSURE: 17560 75.4723 143.676 -20.0814 216.991 85.3963 119.354 -18.7843 101.069 -2.3944 GPRESSURE: 17560 111.534 170.763 17.4761 209.935 113.26 70.6309 -27.3322 136.491 54.2323 PRESSAVG: 17560 53.227 40.9639 -34.4855 123.761 10.9188 83.3134 -16.7295 80.8714 -55.5164 GPRESSAVG: 17560 52.5188 46.2973 -36.1998 121.699 12.099 86.0855 -13.8109 81.004 -55.3138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17560 CPU: 46.2168, 0.00254881/step Wall: 46.2168, 0.00254881/step, 0.000311521 hours remaining, 206.433594 MB of memory in use. ENERGY: 17560 259.9086 842.7221 1648.8609 41.4051 -265659.9498 31772.8424 72.1476 0.0000 9788.0751 -221233.9880 84.8873 -231022.0631 -221203.4134 85.0625 52.8248 93.0089 533655.1937 2.8765 3.1013 PRESSURE: 17600 -40.4193 -4.83984 -134.396 68.7323 -10.3297 118.615 -161.531 96.7059 -65.6923 GPRESSURE: 17600 -8.23547 41.2841 -107.473 114.575 52.8564 92.1616 -169.07 99.7069 -44.3096 PRESSAVG: 17600 -6.24299 34.6774 -70.8171 108.693 58.1487 78.8474 -85.6907 57.0829 -20.8471 GPRESSAVG: 17600 -4.67804 32.4041 -69.6034 114.117 57.0639 73.4338 -88.2652 65.3827 -21.0835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17600 CPU: 46.3187, 0.0025472/step Wall: 46.3187, 0.0025472/step, 0.000283022 hours remaining, 206.433594 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: 17600 271.9072 836.1018 1649.3001 42.0938 -265550.5277 31672.7917 70.2116 0.0000 9790.3052 -221217.8163 84.9066 -231008.1214 -221186.1022 84.9835 -38.8138 0.1038 533724.9585 10.3529 10.4341 PRESSURE: 17640 -91.7461 73.4818 -60.8066 102.155 -41.4862 39.2017 -114.146 24.5773 75.7334 GPRESSURE: 17640 -38.1326 39.1228 -78.2892 130.175 17.9572 29.3396 -128.654 3.25501 82.3467 PRESSAVG: 17640 -44.9361 61.238 -128.378 115.377 38.9206 54.0021 -176.477 36.6736 -26.3838 GPRESSAVG: 17640 -42.3528 58.6317 -126.959 114.311 39.3604 54.0673 -177.342 31.0455 -28.2844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17640 CPU: 46.4207, 0.00255004/step Wall: 46.4207, 0.00255004/step, 0.000255004 hours remaining, 206.433594 MB of memory in use. ENERGY: 17640 282.1298 856.7708 1655.5668 42.7426 -265634.1382 31702.3862 68.8217 0.0000 9797.0903 -221228.6300 84.9654 -231025.7203 -221197.4062 84.9005 -19.1663 20.7237 533707.3273 -10.7997 -10.4256 PRESSURE: 17680 -287.363 41.3398 -124.967 43.4673 -37.5631 64.3847 -130 50.5444 -176.565 GPRESSURE: 17680 -284.219 46.9243 -157.372 70.0678 4.46882 -7.28745 -108.32 73.2282 -104.794 PRESSAVG: 17680 -49.0779 47.5601 -116.405 58.0887 11.7354 35.0198 -143.421 16.8049 7.84412 GPRESSAVG: 17680 -47.5908 49.4093 -116.473 58.4212 14.016 32.2476 -145.611 21.1048 4.02662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17680 CPU: 46.5224, 0.00254389/step Wall: 46.5224, 0.00254389/step, 0.000226124 hours remaining, 206.433594 MB of memory in use. ENERGY: 17680 266.1724 848.6092 1651.2950 46.2355 -265410.0112 31520.9629 72.8083 0.0000 9789.0509 -221214.8770 84.8957 -231003.9279 -221183.1506 85.2092 -167.1638 -128.1813 534499.2415 -9.8328 -9.8494 PRESSURE: 17720 -193.11 -38.109 -90.0893 -6.7177 -297.707 -73.0919 -33.3273 -73.8359 -89.2504 GPRESSURE: 17720 -182.115 8.70721 -69.3747 -14.2687 -262.681 -106.248 -27.1053 -34.3865 -21.2582 PRESSAVG: 17720 -14.5162 26.8073 -106.364 42.3398 9.8387 51.9536 -76.6143 44.7715 41.5657 GPRESSAVG: 17720 -19.5859 25.7519 -109.406 42.5712 8.12933 52.5698 -74.1996 41.5841 47.3609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17720 CPU: 46.6242, 0.00254416/step Wall: 46.6242, 0.00254416/step, 0.000197879 hours remaining, 206.433594 MB of memory in use. ENERGY: 17720 267.2270 875.2314 1648.4669 37.0952 -265382.4248 31438.3443 69.5203 0.0000 9841.5486 -221204.9910 85.3510 -231046.5396 -221173.8445 85.3195 -193.3557 -155.3513 534722.5732 12.2961 11.9681 PRESSURE: 17760 -163.223 68.7193 -28.312 119.017 118.94 179.068 35.3483 174.882 -40.4845 GPRESSURE: 17760 -100.42 125.166 -64.2304 120.1 139.831 196.079 44.523 130.374 -7.78828 PRESSAVG: 17760 -85.6124 -2.69594 -136.623 37.1348 13.8176 22.3977 -73.7089 23.6815 33.2069 GPRESSAVG: 17760 -83.7434 4.3035 -135.844 32.8446 13.9624 22.5205 -73.7054 24.0035 31.7983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17760 CPU: 46.7259, 0.00254299/step Wall: 46.7259, 0.00254299/step, 0.000169533 hours remaining, 206.433594 MB of memory in use. ENERGY: 17760 269.3105 835.1111 1652.3276 42.1077 -265490.6382 31620.3100 67.5446 0.0000 9833.6236 -221170.3030 85.2823 -231003.9266 -221139.2028 85.0807 -28.2558 10.5411 534055.1120 -12.8626 -12.6609 PRESSURE: 17800 143.777 8.29546 -112.188 105.956 61.7849 15.0726 -53.1254 3.96753 -17.6632 GPRESSURE: 17800 163.113 -49.8471 -144.418 164.684 130.495 47.3826 -25.2894 0.476607 15.4157 PRESSAVG: 17800 -12.7119 4.88038 -67.7327 75.9313 28.9305 61.4057 -5.51126 52.3252 -12.5177 GPRESSAVG: 17800 -15.1758 -3.27225 -70.6371 81.7006 29.1683 65.2324 -2.95375 51.7471 -10.2924 TIMING: 17800 CPU: 46.8276, 0.00254154/step Wall: 46.8276, 0.00254154/step, 0.000141197 hours remaining, 206.433594 MB of memory in use. ENERGY: 17800 258.9418 873.0196 1651.8269 42.3938 -265683.0108 31791.9576 68.8484 0.0000 9823.1618 -221172.8610 85.1916 -230996.0228 -221142.1016 85.3044 62.6329 103.0080 533893.2078 1.2336 1.2333 PRESSURE: 17840 82.4089 23.2645 -180.324 110.763 -94.4469 190.067 -125.163 187.075 -73.3986 GPRESSURE: 17840 122.527 26.8427 -145.538 100.871 -65.7914 142.137 -166.498 217.385 -19.9555 PRESSAVG: 17840 30.1079 -24.6555 -115.921 80.6225 22.1341 100.615 -56.2854 91.7624 -16.0501 GPRESSAVG: 17840 33.2192 -21.2791 -112.905 79.0522 22.8591 100.732 -58.9317 92.3092 -19.7046 TIMING: 17840 CPU: 46.929, 0.00253679/step Wall: 46.929, 0.00253679/step, 0.000112746 hours remaining, 206.433594 MB of memory in use. ENERGY: 17840 272.3840 861.8062 1645.4126 38.9557 -265594.5988 31668.0534 72.0108 0.0000 9858.1482 -221177.8279 85.4950 -231035.9761 -221145.3706 85.4481 -28.4789 12.2602 533892.6961 12.0640 12.1246 PRESSURE: 17880 -46.3211 23.9602 -63.5676 83.3848 245.587 39.8998 -31.6998 19.1005 28.2578 GPRESSURE: 17880 -3.10351 -35.632 -94.6847 104.943 276.387 48.7458 -53.8175 -13.9679 75.4463 PRESSAVG: 17880 -2.40086 20.2911 -114.878 87.9765 3.87222 86.4539 -74.7496 77.4172 -42.0366 GPRESSAVG: 17880 -2.04291 23.647 -114.79 85.2126 4.40257 87.4706 -78.6156 77.658 -42.8911 TIMING: 17880 CPU: 47.0309, 0.00254515/step Wall: 47.0309, 0.00254515/step, 8.48383e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 17880 277.8193 856.4806 1644.6664 37.8437 -265769.0311 31858.7744 69.0534 0.0000 9868.8744 -221155.5189 85.5880 -231024.3933 -221125.4675 85.4639 75.8413 116.2432 533696.2879 -13.5217 -13.5105 PRESSURE: 17920 -46.2726 43.7182 -117.246 39.6497 -131.252 125.669 -60.2109 74.1309 -11.1809 GPRESSURE: 17920 -25.3486 20.6728 -161.78 59.2143 -98.6234 126.711 -65.8757 98.5157 58.0672 PRESSAVG: 17920 46.7013 33.5725 -132.496 60.1804 -29.192 114.114 -93.3638 72.3782 -18.7201 GPRESSAVG: 17920 47.1061 33.5031 -130.736 53.6026 -32.8344 117.753 -91.7888 77.7056 -15.2296 TIMING: 17920 CPU: 47.132, 0.00252982/step Wall: 47.132, 0.00252981/step, 5.62181e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 17920 277.6365 860.9072 1648.5499 39.9498 -265574.7335 31682.6204 72.3117 0.0000 9847.1311 -221145.6269 85.3994 -230992.7580 -221116.9490 85.5059 -62.9018 -21.9683 534053.5034 -0.4036 -0.3193 PRESSURE: 17960 -120.794 -58.4513 -14.4879 -79.5964 67.4604 103.271 37.4841 68.3827 -233.046 GPRESSURE: 17960 -54.546 -111.107 -6.75528 0.160366 108.784 73.5708 -12.1363 82.112 -219.501 PRESSAVG: 17960 -17.026 -0.0206845 -80.3119 -8.61385 98.6546 77.7523 -20.5945 34.051 -18.0472 GPRESSAVG: 17960 -18.899 -2.85705 -82.1476 0.126389 102.645 74.84 -20.1266 32.6908 -20.0268 TIMING: 17960 CPU: 47.2332, 0.00252844/step Wall: 47.2332, 0.00252844/step, 2.80938e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 17960 275.5889 846.5972 1652.0752 39.1652 -265543.1624 31649.3076 69.8872 0.0000 9874.6759 -221135.8652 85.6383 -231010.5411 -221105.3770 85.4910 -95.4597 -55.0874 534054.9874 21.1938 21.2399 PRESSURE: 18000 -189.152 32.6776 -198.638 54.5392 36.87 93.8757 -172.452 100.549 -4.31443 GPRESSURE: 18000 -149.006 31.3814 -173.906 46.3121 103.611 86.0142 -208.408 93.4281 6.3379 PRESSAVG: 18000 -32.8702 67.8029 -139.122 60.2532 96.2897 46.5681 -100.766 31.0534 -71.4588 GPRESSAVG: 18000 -28.71 66.686 -135.257 60.0062 95.6204 41.5488 -104.779 30.6674 -74.8425 TIMING: 18000 CPU: 47.3361, 0.00257297/step Wall: 47.3361, 0.00257297/step, 0 hours remaining, 206.433594 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: 18000 269.5530 849.1598 1649.0256 35.4409 -265451.1505 31580.4949 66.6462 0.0000 9882.3957 -221118.4344 85.7053 -231000.8301 -221087.7714 85.4614 -52.1989 -13.0190 534020.8471 -2.6798 -2.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 89 TCL: Setting parameter langevinpistontemp to 89 TCL: Running for 600 steps PRESSURE: 18000 -189.101 31.1926 -197.856 53.0539 36.4002 94.3044 -171.67 100.978 -4.27272 GPRESSURE: 18000 -148.908 31.3774 -173.764 46.3077 103.508 86.0394 -208.266 93.4531 6.33185 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 269.5530 849.1598 1649.0256 35.4409 -265451.1505 31580.4947 66.6462 0.0000 9882.0973 -221118.7330 85.7027 -231000.8303 -221088.2988 85.7027 -52.3246 -13.0227 534020.8471 -52.3246 -13.0227 PRESSURE: 18040 24.4032 -45.7888 -64.1054 -8.77832 41.178 8.21194 -81.2218 41.9043 93.7409 GPRESSURE: 18040 67.0334 -31.135 -29.2729 5.00026 60.0964 53.9815 -93.0183 28.029 147.779 PRESSAVG: 18040 -24.241 -14.1145 -141.627 17.2084 -9.08332 20.8388 -134.929 43.7729 19.5055 GPRESSAVG: 18040 -28.65 -9.50881 -142.901 12.9525 -8.91935 23.7029 -133.367 41.0667 24.1308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18040 CPU: 47.4602, 0.00254123/step Wall: 47.4602, 0.00254123/step, 0.000395302 hours remaining, 206.433594 MB of memory in use. ENERGY: 18040 268.6920 852.4413 1651.7056 37.2203 -265642.8480 31730.4485 69.0639 0.0000 9928.6100 -221104.6664 86.1061 -231033.2764 -221073.0832 85.5208 53.1074 91.6364 534054.0469 -4.6063 -4.4795 PRESSURE: 18080 -32.0981 52.1672 -89.0902 87.6571 -65.587 -42.7752 -107.101 -14.4759 -90.884 GPRESSURE: 18080 -9.14622 6.8548 -144.081 97.5034 -24.6161 -82.0727 -97.3792 56.7915 -34.4255 PRESSAVG: 18080 -38.7732 18.9996 -88.8909 60.9193 28.5306 61.9354 -106.663 91.2647 17.1499 GPRESSAVG: 18080 -36.203 17.2962 -88.5797 64.5828 24.1948 63.9233 -107.769 90.746 19.2391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18080 CPU: 47.5622, 0.00255052/step Wall: 47.5622, 0.00255052/step, 0.000368409 hours remaining, 206.433594 MB of memory in use. ENERGY: 18080 277.7959 851.8134 1645.9222 39.5510 -265483.1432 31568.4137 70.2196 0.0000 9961.0784 -221068.3491 86.3876 -231029.4275 -221035.7430 85.8994 -62.8564 -22.7293 533995.6742 2.3025 2.4103 PRESSURE: 18120 -50.4982 15.3758 -143.405 18.5763 81.2067 4.05325 -154.288 25.3541 48.5405 GPRESSURE: 18120 -5.27368 9.91458 -192.333 25.7643 147.128 -20.5368 -107.975 38.3738 50.3485 PRESSAVG: 18120 -24.4401 -16.1478 -120.064 0.243693 23.4053 57.3617 -130.225 86.7543 34.153 GPRESSAVG: 18120 -27.1866 -18.8527 -124.721 2.10661 26.5504 54.0911 -127.044 90.3923 34.7312 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18120 CPU: 47.6643, 0.00255187/step Wall: 47.6643, 0.00255187/step, 0.00034025 hours remaining, 206.433594 MB of memory in use. ENERGY: 18120 272.5663 858.2894 1643.3300 37.2505 -265539.7390 31707.9243 71.7490 0.0000 9907.3219 -221041.3076 85.9214 -230948.6295 -221010.6337 85.8875 26.4163 64.0676 534040.5532 11.0394 11.3650 PRESSURE: 18160 131.923 -48.664 -168.404 -60.0036 -11.717 -49.6859 -192.216 -27.0021 -72.0117 GPRESSURE: 18160 147.162 -48.1368 -143.557 -54.3078 53.3644 -52.0792 -179.521 -63.0339 -34.5125 PRESSAVG: 18160 18.8822 -10.1326 -149.671 -6.24249 31.9376 31.7705 -169.025 56.7567 -46.2897 GPRESSAVG: 18160 18.3651 -10.0245 -144.577 -11.8222 33.7726 29.0892 -174.816 55.3567 -48.1429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18160 CPU: 47.7662, 0.00254716/step Wall: 47.7662, 0.00254716/step, 0.000311319 hours remaining, 206.433594 MB of memory in use. ENERGY: 18160 257.7022 870.4853 1643.2987 41.2339 -265479.3795 31657.9063 74.6766 0.0000 9905.8991 -221028.1775 85.9091 -230934.0765 -220995.6412 85.9111 16.0648 55.3381 534602.5486 1.5100 1.3316 PRESSURE: 18200 51.5397 35.569 -22.6001 -10.0606 70.5403 -43.1572 46.3973 -50.2991 -29.0848 GPRESSURE: 18200 123.599 61.4695 -19.932 41.3612 86.9797 -25.44 35.8342 -83.6763 -1.40668 PRESSAVG: 18200 72.7205 56.2859 -114.31 20.5228 -24.9291 -29.5553 -102.747 -23.4075 -39.2074 GPRESSAVG: 18200 76.0524 57.1272 -116.681 21.0356 -25.055 -28.5135 -102.626 -20.9942 -42.6655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18200 CPU: 47.8678, 0.00254218/step Wall: 47.8678, 0.00254219/step, 0.000282465 hours remaining, 206.433594 MB of memory in use. ENERGY: 18200 256.8615 884.7697 1642.5219 43.6590 -265506.8183 31668.4247 72.7952 0.0000 9924.0793 -221013.7071 86.0668 -230937.7864 -220982.3883 86.1753 30.9984 69.7241 534381.0917 2.8613 2.7773 PRESSURE: 18240 -37.1951 -33.0142 -148.015 -72.2578 -28.5831 21.6489 -32.8854 16.2598 -156.506 GPRESSURE: 18240 21.5369 -50.6758 -179.908 -48.0694 -14.0245 8.05009 36.6367 25.3094 -106.65 PRESSAVG: 18240 16.2754 40.7888 -112.78 -6.04318 39 35.0781 -11.1288 27.1928 -84.1161 GPRESSAVG: 18240 14.5373 40.8947 -115.926 -3.85096 39.6774 33.5216 -3.10952 27.553 -82.9999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18240 CPU: 47.9698, 0.00254976/step Wall: 47.9698, 0.00254976/step, 0.000254976 hours remaining, 206.433594 MB of memory in use. ENERGY: 18240 267.1501 850.0359 1647.8338 38.6749 -265401.5683 31601.1913 70.1088 0.0000 9927.6656 -220998.9080 86.0979 -230926.5736 -220967.0465 86.1722 -74.0948 -33.0458 534466.2252 -9.6136 -9.5951 PRESSURE: 18280 0.300307 49.309 -235.038 67.7641 92.388 113.802 -132.051 98.9187 22.5328 GPRESSURE: 18280 22.3136 73.2504 -200.368 70.4826 122.705 115.864 -128.515 127.31 79.9227 PRESSAVG: 18280 -18.9556 46.8572 -154.736 29.1543 58.0237 27.7277 -39.448 23.0052 -50.4265 GPRESSAVG: 18280 -18.8118 47.3217 -149.165 32.6064 55.2797 35.9177 -42.7863 18.1714 -47.9834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18280 CPU: 48.0719, 0.00255115/step Wall: 48.0719, 0.00255116/step, 0.000226769 hours remaining, 206.433594 MB of memory in use. ENERGY: 18280 266.0260 861.9881 1650.2219 34.2170 -265621.9628 31805.0011 67.9481 0.0000 9958.1439 -220978.4168 86.3622 -230936.5607 -220947.4673 86.2930 38.4070 74.9803 534217.3133 -3.7861 -3.8385 PRESSURE: 18320 -85.3731 -0.393277 -123.118 75.5339 58.975 117.348 -62.398 67.1912 -31.6966 GPRESSURE: 18320 -77.6838 24.5258 -98.3759 -1.28836 134.499 153.493 -91.0773 24.3481 4.28052 PRESSAVG: 18320 -40.0864 -13.6821 -156.722 31.7824 16.2097 46.6637 -70.0543 10.7176 28.0483 GPRESSAVG: 18320 -41.4838 -15.2948 -160.04 29.8233 14.755 46.8412 -68.3939 6.7368 31.2632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18320 CPU: 48.1736, 0.00254426/step Wall: 48.1736, 0.00254426/step, 0.000197887 hours remaining, 206.433594 MB of memory in use. ENERGY: 18320 262.3324 850.5439 1650.8947 35.1217 -265419.6354 31587.2326 73.3765 0.0000 9997.1811 -220962.9523 86.7007 -230960.1335 -220932.9392 86.4387 -19.3649 20.3654 534128.1498 1.3905 1.5114 PRESSURE: 18360 48.3422 11.2833 -6.10318 98.9953 50.1851 51.7136 -34.7238 8.36755 -0.721188 GPRESSURE: 18360 99.3368 -12.6225 12.0072 99.2103 102.414 10.2813 -41.5962 49.3372 13.0554 PRESSAVG: 18360 -62.7281 31.6782 -137.615 126.962 72.5802 89.2387 -122.308 45.8331 -36.3734 GPRESSAVG: 18360 -60.2628 31.872 -135.504 124.772 73.7625 84.2546 -126.648 51.909 -39.6246 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18360 CPU: 48.2753, 0.00254054/step Wall: 48.2753, 0.00254054/step, 0.000169369 hours remaining, 206.433594 MB of memory in use. ENERGY: 18360 281.7699 861.1823 1640.6845 35.6252 -265591.3980 31799.8443 70.6829 0.0000 9939.2118 -220962.3971 86.1980 -230901.6089 -220932.6105 86.3094 32.6020 71.6019 533929.4768 -8.8404 -8.7083 PRESSURE: 18400 -263.309 -0.293045 -102.352 38.4048 -51.5638 102.013 -138.136 100.394 -96.6693 GPRESSURE: 18400 -244.017 31.264 -143.295 30.6522 19.2379 61.764 -82.4243 147.632 -68.3631 PRESSAVG: 18400 -81.2325 -15.785 -16.7878 47.9399 29.6099 82.5875 -62.8639 57.0465 25.1087 GPRESSAVG: 18400 -81.2943 -9.54134 -19.2597 47.5749 31.7924 74.8075 -60.6652 61.4003 23.4377 TIMING: 18400 CPU: 48.3775, 0.00255516/step Wall: 48.3775, 0.00255516/step, 0.000141953 hours remaining, 206.433594 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: 18400 274.4023 871.4393 1638.5829 36.2835 -265423.4104 31553.0478 68.8823 0.0000 9999.7208 -220981.0514 86.7228 -230980.7723 -220948.9717 86.3727 -137.1807 -97.7141 533846.6819 -8.8379 -8.6881 PRESSURE: 18440 -130.863 2.57562 4.06146 42.9975 -236.976 83.821 -0.965595 104.852 -55.9501 GPRESSURE: 18440 -83.7472 -42.6043 65.5716 90.8245 -183.584 66.5229 -65.6017 166.564 -34.6794 PRESSAVG: 18440 -58.4182 30.7893 -30.9679 71.5169 23.7932 79.0337 -51.2714 94.8133 55.8551 GPRESSAVG: 18440 -60.2236 27.6645 -33.4059 74.1374 23.9744 87.7435 -49.1854 91.1647 56.9319 TIMING: 18440 CPU: 48.4792, 0.00254326/step Wall: 48.4792, 0.00254326/step, 0.000113034 hours remaining, 206.433594 MB of memory in use. ENERGY: 18440 266.6887 867.3124 1650.1547 34.7880 -265395.0343 31604.1472 69.7086 0.0000 9926.8979 -220975.3367 86.0912 -230902.2346 -220944.5337 86.3899 -141.2628 -100.6703 534260.0199 7.0767 6.8943 PRESSURE: 18480 -39.2605 17.5056 -39.3645 63.8497 5.34359 130.009 -45.609 144.078 -81.7291 GPRESSURE: 18480 23.5351 63.0457 -39.5048 41.2097 -6.46743 156.129 -68.8345 133.335 -18.7561 PRESSAVG: 18480 -9.36242 -54.9713 -71.1341 -17.4069 8.24854 126.115 -77.8561 144.06 -9.11043 GPRESSAVG: 18480 -6.99662 -54.2267 -70.1838 -22.2136 5.71748 125.176 -76.9437 144.889 -8.72261 TIMING: 18480 CPU: 48.5807, 0.00253625/step Wall: 48.5807, 0.00253625/step, 8.45417e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 18480 258.8324 843.0293 1650.5662 39.1521 -265427.5198 31610.1311 65.8297 0.0000 10011.5576 -220948.4215 86.8254 -230959.9791 -220915.0448 86.4346 -38.5487 -0.5628 534413.5584 -3.4081 -3.3339 PRESSURE: 18520 29.8047 21.1849 -88.9707 29.3407 -15.82 -47.7819 -148.545 -16.5132 199.599 GPRESSURE: 18520 56.8228 31.9482 -23.6204 -9.1063 23.0844 -60.3112 -185.485 -0.487735 251.885 PRESSAVG: 18520 -23.683 -13.3662 -64.9513 18.4467 -13.7385 33.3967 -93.6262 54.9892 48.1598 GPRESSAVG: 18520 -23.4802 -17.2156 -61.9911 21.0754 -13.1191 34.5947 -99.8064 56.9398 48.0305 TIMING: 18520 CPU: 48.6825, 0.00254523/step Wall: 48.6825, 0.00254523/step, 5.65606e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 18520 275.8887 864.3716 1651.9343 35.9126 -265521.5724 31682.4754 66.1043 0.0000 9970.1783 -220974.7073 86.4666 -230944.8856 -220945.4431 86.5833 71.1946 110.5974 534080.3648 3.5795 3.8104 PRESSURE: 18560 -156.247 89.9043 -108.283 117.864 -42.0936 12.8143 -170.71 61.7204 -192.545 GPRESSURE: 18560 -121.329 95.0868 -113.156 124.04 -14.233 60.489 -176.364 -18.9282 -134.666 PRESSAVG: 18560 -16.1403 93.5597 -89.041 108.284 14.7462 -4.01207 -153.785 40.2131 5.97031 GPRESSAVG: 18560 -18.106 86.0887 -94.4996 115.145 14.9329 -4.92858 -142.79 35.9041 6.89727 TIMING: 18560 CPU: 48.7842, 0.00254243/step Wall: 48.7842, 0.00254243/step, 2.82492e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 18560 267.6584 852.4437 1651.4219 36.5973 -265137.9672 31355.7414 68.3516 0.0000 9942.2820 -220963.4710 86.2246 -230905.7530 -220933.1546 86.2511 -130.2951 -90.0759 534952.6585 1.5254 1.2414 PRESSURE: 18600 -121.098 63.8386 -99.4555 92.0216 6.86985 108.683 -110.665 137.672 -22.2124 GPRESSURE: 18600 -87.0183 100.608 -138.402 68.6541 35.5945 67.4739 -86.7885 121.871 29.4077 PRESSAVG: 18600 -25.055 81.6087 -69.2461 108.606 38.0163 95.2918 -113.793 137.515 -22.9878 GPRESSAVG: 18600 -27.6978 85.3418 -63.5374 107.244 37.1202 94.8549 -123.069 136.395 -19.3824 TIMING: 18600 CPU: 48.8859, 0.0025439/step Wall: 48.8859, 0.00254391/step, 0 hours remaining, 206.433594 MB of memory in use. ENERGY: 18600 263.3635 874.2439 1645.2489 38.2135 -265445.3462 31585.3461 72.2437 0.0000 10005.8770 -220960.8096 86.7762 -230966.6866 -220930.3987 86.5497 -45.4801 -7.3387 534239.1586 -3.3422 -3.3200 TCL: Setting parameter langevintemp to 90 TCL: Setting parameter langevinpistontemp to 90 TCL: Running for 600 steps PRESSURE: 18600 -126.316 63.4878 -99.9077 91.671 7.89913 109.745 -111.117 138.734 -23.102 GPRESSURE: 18600 -87.0762 100.614 -138.32 68.6597 35.4675 67.7103 -86.7071 122.107 29.5885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 18600 263.3635 874.2439 1645.2489 38.2135 -265445.3455 31585.3461 72.2437 0.0000 10005.5713 -220961.1146 86.7735 -230966.6859 -220930.6553 86.7735 -47.1728 -7.3401 534239.1586 -47.1728 -7.3401 PRESSURE: 18640 -166.196 -30.8832 -175.628 36.5801 -166.763 41.5878 -143.161 34.3753 -255.296 GPRESSURE: 18640 -133.464 20.4939 -191.396 -15.17 -114.31 40.3658 -110.887 35.6493 -217.299 PRESSAVG: 18640 -18.5631 17.7225 -137.12 63.3072 16.9018 14.1032 -120.488 23.4993 38.9511 GPRESSAVG: 18640 -16.3108 24.4484 -136.769 56.0381 17.3028 16.2359 -122.217 22.0442 36.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18640 CPU: 48.9929, 0.00253255/step Wall: 48.9929, 0.00253255/step, 0.000393952 hours remaining, 206.433594 MB of memory in use. ENERGY: 18640 275.7101 885.2829 1641.2714 40.4199 -265222.4783 31429.6444 71.6812 0.0000 9921.2822 -220957.1863 86.0425 -230878.4684 -220927.7317 86.6554 -196.0851 -155.0244 534360.3398 12.4299 12.4673 PRESSURE: 18680 -93.5118 32.5774 -172.822 101.884 -161.352 73.3216 -149.715 50.8677 -194.744 GPRESSURE: 18680 -56.4122 59.4037 -171.774 79.1629 -139.815 84.5059 -111.893 37.5002 -135.255 PRESSAVG: 18680 -22.2385 -16.7345 -128.963 53.2874 66.1157 93.0925 -109.221 81.0135 -43.1545 GPRESSAVG: 18680 -22.1906 -19.5879 -130.333 54.4109 66.3992 95.467 -102.277 86.23 -43.1069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18680 CPU: 49.0942, 0.00253468/step Wall: 49.0942, 0.00253469/step, 0.000366121 hours remaining, 206.433594 MB of memory in use. ENERGY: 18680 263.0127 878.1719 1629.3421 34.4854 -265176.0297 31395.2652 67.2937 0.0000 9979.1413 -220929.3173 86.5443 -230908.4585 -220899.4561 86.3992 -149.8691 -110.4940 534703.9377 0.2409 0.3672 PRESSURE: 18720 -11.9899 -87.5955 -152.872 -18.5037 -139.107 141.823 -108.425 89.3104 -85.2459 GPRESSURE: 18720 50.5123 -145.324 -207.791 33.0329 -102.058 176.109 -154.215 69.3199 -62.8091 PRESSAVG: 18720 40.4072 -19.6801 -172.881 64.4251 -21.9639 124.527 -136.937 84.5917 -8.27878 GPRESSAVG: 18720 41.4749 -22.0609 -170.622 66.9339 -19.2831 122.584 -140.625 81.4872 -11.3476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18720 CPU: 49.1958, 0.00253948/step Wall: 49.1958, 0.00253947/step, 0.000338596 hours remaining, 206.433594 MB of memory in use. ENERGY: 18720 273.5034 852.4307 1650.9294 36.0187 -265304.2954 31484.8273 64.5923 0.0000 10040.6096 -220901.3839 87.0774 -230941.9936 -220869.5086 86.7373 -78.7808 -38.1184 534186.0490 3.3882 3.6147 PRESSURE: 18760 -132.58 -124.769 -157.663 -104.993 -36.5316 147.21 -109.095 69.0132 -76.4298 GPRESSURE: 18760 -117.362 -87.7225 -147.68 -92.9539 6.84984 138.852 -99.8051 67.3011 -13.2378 PRESSAVG: 18760 58.1747 -48.1176 -99.9829 -1.40151 -33.1345 68.4942 -55.8436 -0.638517 15.7056 GPRESSAVG: 18760 58.8041 -44.1148 -104.062 -1.08353 -35.1734 68.4368 -52.4105 0.000211456 16.6089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18760 CPU: 49.2978, 0.00254904/step Wall: 49.2978, 0.00254905/step, 0.00031155 hours remaining, 206.433594 MB of memory in use. ENERGY: 18760 284.3714 853.2442 1632.8107 41.2050 -265314.8912 31528.6761 68.4335 0.0000 10029.8523 -220876.2980 86.9841 -230906.1503 -220845.0017 86.8594 -81.8472 -41.2500 534017.3710 13.5820 13.4132 PRESSURE: 18800 -74.1647 35.4687 -128.237 29.8363 21.7021 61.0706 -102.858 -6.0211 -52.1031 GPRESSURE: 18800 -22.2476 -0.687109 -155.398 26.5752 51.353 116.523 -133.133 -81.4954 -13.7748 PRESSAVG: 18800 -56.8298 -23.1936 -137.044 -22.7743 61.7717 81.1267 -95.3623 9.28906 -27.4599 GPRESSAVG: 18800 -57.016 -23.0498 -133.3 -20.7661 62.2862 79.4368 -99.0152 5.54442 -27.7576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18800 CPU: 49.3995, 0.00254335/step Wall: 49.3995, 0.00254335/step, 0.000282595 hours remaining, 206.433594 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: 18800 270.8718 884.4974 1646.9269 41.9697 -265424.4436 31686.2323 73.0400 0.0000 9979.9075 -220840.9980 86.5509 -230820.9055 -220812.0260 86.9490 -34.8552 5.1102 533796.0758 -7.5060 -7.4958 PRESSURE: 18840 -68.2906 78.3917 24.3211 108.871 85.6723 52.4543 -15.5552 18.7342 9.23549 GPRESSURE: 18840 -16.7349 58.4212 62.7801 99.2753 100.068 90.7993 -1.33568 -9.38776 62.2453 PRESSAVG: 18840 -25.3646 33.4498 -77.7845 40.6899 65.1362 119.788 -88.3788 70.0051 -9.30647 GPRESSAVG: 18840 -26.3819 36.3272 -80.3164 35.1708 65.8151 121.87 -89.7345 71.0314 -9.93002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18840 CPU: 49.5014, 0.00254591/step Wall: 49.5014, 0.00254591/step, 0.000254591 hours remaining, 206.433594 MB of memory in use. ENERGY: 18840 264.6299 856.0790 1655.1907 39.2044 -265385.0656 31630.6230 69.9737 0.0000 10033.2942 -220836.0707 87.0139 -230869.3649 -220804.1844 87.0446 8.8724 48.5261 533655.6341 10.1550 9.8344 PRESSURE: 18880 11.7278 -38.7693 -135.539 19.5996 161.634 42.232 -168.409 16.0546 -126.862 GPRESSURE: 18880 64.5274 -40.6051 -106.409 14.6987 170.487 93.4716 -177.943 -39.7172 -69.6112 PRESSAVG: 18880 18.6968 -18.6723 -62.7598 43.3636 23.9522 32.5921 -100.378 0.0765246 -27.9984 GPRESSAVG: 18880 19.1716 -18.6956 -62.9787 43.6935 23.2551 34.8597 -96.8315 3.31877 -27.5174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18880 CPU: 49.603, 0.00254143/step Wall: 49.603, 0.00254143/step, 0.000225905 hours remaining, 206.433594 MB of memory in use. ENERGY: 18880 271.1969 864.0133 1636.6731 39.6686 -265394.1897 31662.8346 72.0731 0.0000 10024.7735 -220822.9566 86.9400 -230847.7301 -220789.4855 87.0629 15.4999 55.1343 533588.8708 4.8835 4.9697 PRESSURE: 18920 -91.3471 -11.3842 30.1514 67.1869 -108.526 -67.3168 44.8569 -70.3922 -45.9392 GPRESSURE: 18920 -74.2092 -38.558 35.4054 82.5595 -66.7446 -80.7287 65.5296 -79.1419 15.6302 PRESSAVG: 18920 -69.6619 76.3095 2.40277 145.569 114.873 74.1868 -13.4484 60.1576 -38.3987 GPRESSAVG: 18920 -72.0219 77.1118 4.06917 146.824 117.968 68.2267 -14.9748 57.4929 -39.0026 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18920 CPU: 49.7051, 0.00255105/step Wall: 49.7051, 0.00255105/step, 0.000198415 hours remaining, 206.433594 MB of memory in use. ENERGY: 18920 267.7490 866.3089 1657.7591 33.7949 -265268.0385 31474.9270 71.4408 0.0000 10101.7289 -220794.3299 87.6074 -230896.0588 -220762.8393 87.0677 -81.9375 -41.7745 534000.3459 2.2708 2.3145 PRESSURE: 18960 -214.623 -4.46697 -88.7889 67.4574 -61.3843 192.611 -22.2645 199.053 -100.838 GPRESSURE: 18960 -163.211 -24.9377 -114.373 85.4756 -40.9953 212.733 -16.1706 145.288 -48.6336 PRESSAVG: 18960 28.9285 12.2455 -44.9981 92.5489 7.71433 52.233 -0.454973 54.3205 17.9186 GPRESSAVG: 18960 30.3332 9.40049 -44.1273 91.17 3.28718 55.93 -2.60955 53.3714 21.6837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18960 CPU: 49.8065, 0.00253588/step Wall: 49.8065, 0.00253588/step, 0.000169059 hours remaining, 206.433594 MB of memory in use. ENERGY: 18960 278.4365 855.4189 1648.1385 43.5231 -265122.7847 31370.6296 71.1139 0.0000 10066.2565 -220789.2675 87.2998 -230855.5241 -220757.9457 87.2820 -125.6148 -84.2799 534422.6589 18.1871 18.4347 PRESSURE: 19000 -3.89023 11.2356 -66.0636 14.8205 19.2144 134.57 -69.2852 146.902 152.422 GPRESSURE: 19000 48.5675 3.29645 -66.9198 15.9906 27.1182 141.513 -98.1128 116.598 208.427 PRESSAVG: 19000 -64.8245 28.0497 -125.918 70.0363 49.925 94.204 -85.9146 106.562 18.6016 GPRESSAVG: 19000 -64.7672 20.138 -125.287 75.6219 51.8744 88.9255 -82.7398 109.547 16.5687 TIMING: 19000 CPU: 49.91, 0.00258773/step Wall: 49.91, 0.00258772/step, 0.000143762 hours remaining, 206.433594 MB of memory in use. ENERGY: 19000 268.3653 863.5163 1648.2544 39.1055 -265532.3515 31726.4856 67.6216 0.0000 10101.9350 -220817.0677 87.6092 -230919.0027 -220786.0860 87.4288 55.9153 94.7044 534062.5184 1.2340 1.2253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19040 -122.061 85.763 -173.865 28.9278 88.6343 156.168 -235.104 113.923 -31.3906 GPRESSURE: 19040 -69.3257 86.5667 -168.419 18.1749 137.633 161.474 -203.12 124.539 -2.37996 PRESSAVG: 19040 0.920489 9.09316 -125.788 -22.3212 -31.5297 83.7825 -157.998 68.3934 -14.2442 GPRESSAVG: 19040 2.13144 12.555 -128.695 -24.091 -32.68 89.7097 -161.254 64.5925 -14.0402 TIMING: 19040 CPU: 50.3309, 0.0105215/step Wall: 50.3309, 0.0105215/step, 0.000467623 hours remaining, 206.433594 MB of memory in use. ENERGY: 19040 269.0395 828.7356 1654.5098 43.7722 -265342.0285 31640.5872 70.4594 0.0000 10039.7669 -220795.1579 87.0701 -230834.9249 -220762.8063 87.0952 -21.6059 21.9756 534273.0962 -14.9511 -14.8629 PRESSURE: 19080 -95.8971 -29.6873 -1.16746 -102.908 -87.829 58.8414 -115.744 24.2717 -23.6842 GPRESSURE: 19080 -51.5043 -22.298 18.8106 -229.51 -50.3174 -11.7115 -153.947 62.8193 11.9226 PRESSAVG: 19080 -129.447 32.3621 -40.8931 -39.1874 82.8391 139.096 -136.391 100.781 40.2587 GPRESSAVG: 19080 -129.862 31.3522 -39.3608 -43.1021 82.7828 134.47 -136.315 104.353 40.6642 TIMING: 19080 CPU: 50.4316, 0.002518/step Wall: 50.4316, 0.002518/step, 8.39334e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 19080 278.9371 875.3542 1640.3921 40.2900 -265316.4300 31558.8882 66.9535 0.0000 10068.0828 -220787.5321 87.3156 -230855.6149 -220758.0988 87.3296 -69.1368 -29.9664 534018.2979 -2.1163 -2.1384 PRESSURE: 19120 -240.438 -13.5128 -79.2378 -25.9353 -194.566 108.104 -133.624 72.5257 -129.842 GPRESSURE: 19120 -197.457 11.1926 -55.6105 -10.7883 -159.875 99.8796 -107.998 68.1508 -81.6149 PRESSAVG: 19120 -20.6343 7.25016 -47.2945 -33.6835 41.6083 68.1576 -136.943 34.8916 32.668 GPRESSAVG: 19120 -22.2558 11.2178 -50.7454 -34.3728 41.5303 71.0858 -135.448 38.4685 33.6275 TIMING: 19120 CPU: 50.5327, 0.00252806/step Wall: 50.5327, 0.00252806/step, 5.6179e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 19120 272.6982 860.8636 1644.5637 40.2737 -265064.0696 31351.8771 72.9989 0.0000 10041.8250 -220778.9693 87.0879 -230820.7943 -220745.0762 87.4350 -188.2821 -146.3159 534356.6867 17.8807 17.6340 PRESSURE: 19160 -167.112 -21.2389 -171.291 17.7925 -56.8912 81.4539 -210.686 77.4566 -129.056 GPRESSURE: 19160 -109.85 4.69098 -174.083 20.5137 -17.8427 113.512 -196.253 85.3917 -99.9117 PRESSAVG: 19160 -17.6831 15.2241 -82.3099 27.2065 -37.7099 78.8422 -126.9 52.8343 71.6869 GPRESSAVG: 19160 -14.1345 18.1379 -76.1496 30.1926 -40.1319 78.9138 -130.695 46.3406 70.1812 TIMING: 19160 CPU: 50.6341, 0.00253586/step Wall: 50.6341, 0.00253586/step, 2.81762e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 19160 271.4450 865.3125 1649.3578 38.5365 -265175.0618 31439.4086 70.6085 0.0000 10070.9139 -220769.4789 87.3402 -230840.3927 -220738.2899 87.3568 -117.6865 -75.8682 534178.3060 5.4313 5.3049 PRESSURE: 19200 39.598 -73.0838 -116.306 11.2879 -129.056 22.2255 -118.929 33.3904 -3.08212 GPRESSURE: 19200 62.9832 -114.825 -93.113 11.1457 -56.7334 79.9552 -121.535 29.1071 24.8612 PRESSAVG: 19200 33.6919 -90.336 -106.021 -26.6794 -35.5979 36.6315 -133.922 44.3421 -37.4878 GPRESSAVG: 19200 32.6927 -96.5526 -103.898 -25.0636 -31.8589 35.726 -128.596 52.9212 -40.3063 TIMING: 19200 CPU: 50.7354, 0.00253144/step Wall: 50.7354, 0.00253144/step, 0 hours remaining, 206.433594 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: 19200 280.0361 848.8321 1651.8973 40.1811 -265240.8625 31503.1462 71.8742 0.0000 10096.9494 -220747.9461 87.5660 -230844.8955 -220715.9119 87.6568 -30.8466 10.3703 533966.4390 -13.1313 -13.1575 TCL: Setting parameter langevintemp to 91 TCL: Setting parameter langevinpistontemp to 91 TCL: Running for 600 steps PRESSURE: 19200 38.3186 -74.3969 -116.664 9.97463 -129.173 21.697 -119.287 32.8621 -2.26758 GPRESSURE: 19200 63.0498 -114.902 -93.0416 11.0676 -56.472 79.9361 -121.464 29.0883 25.0071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19200 280.0361 848.8321 1651.8973 40.1811 -265240.8622 31503.1461 71.8742 0.0000 10096.6402 -220748.2550 87.5633 -230844.8952 -220717.9577 87.5633 -31.0407 10.5283 533966.4390 -31.0407 10.5283 PRESSURE: 19240 -35.6466 7.84138 -14.4076 144.618 -106.905 -69.5667 42.1824 -52.1491 -112.682 GPRESSURE: 19240 4.26536 5.32221 16.0458 154.031 -105.876 -38.9954 -15.6552 -40.4724 -33.7363 PRESSAVG: 19240 140.018 16.1337 -103.223 127.702 -100.756 -16.3557 -78.3378 -0.0848797 -45.3433 GPRESSAVG: 19240 140.317 18.1108 -103.722 126.792 -104.13 -16.5024 -80.1143 -2.9642 -42.7503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19240 CPU: 50.8431, 0.00255028/step Wall: 50.8431, 0.00255028/step, 0.00039671 hours remaining, 206.433594 MB of memory in use. ENERGY: 19240 277.3851 861.5622 1639.7377 40.5552 -265130.8566 31440.6694 70.5329 0.0000 10104.2431 -220696.1712 87.6292 -230800.4143 -220665.8647 87.7200 -85.0780 -45.1156 534082.3923 -2.0270 -2.1877 PRESSURE: 19280 29.7759 -133.141 -249.445 36.2068 134.767 96.6648 -166.996 83.3081 -13.0678 GPRESSURE: 19280 48.0091 -135.099 -197.493 -23.1913 159.631 110.3 -204.934 12.0253 64.2004 PRESSAVG: 19280 -51.0114 -108.815 -123.63 52.1977 63.5518 69.9178 -54.0649 71.437 19.3009 GPRESSAVG: 19280 -54.1742 -105.78 -125.313 49.3997 65.1198 71.1902 -59.8644 67.9712 21.346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19280 CPU: 50.9445, 0.00253539/step Wall: 50.9445, 0.00253539/step, 0.000366223 hours remaining, 206.433594 MB of memory in use. ENERGY: 19280 272.9290 878.7417 1658.1331 38.5947 -265277.7099 31580.2572 68.0509 0.0000 10119.5687 -220661.4346 87.7621 -230781.0033 -220628.6530 87.6815 50.4917 90.6136 533800.6694 10.6138 10.7638 PRESSURE: 19320 37.4508 20.4494 -128.5 168.854 156.7 -77.3247 -73.3896 -96.0177 113.457 GPRESSURE: 19320 86.6852 38.6782 -180.726 202.245 177.84 -32.72 -74.0465 -76.2086 164.391 PRESSAVG: 19320 -94.5023 -11.7768 -132.936 152.167 -6.11387 51.6206 -55.8654 35.9956 27.8526 GPRESSAVG: 19320 -95.1823 -9.77042 -133.426 155.551 -6.31968 52.9682 -50.5472 35.3536 29.126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19320 CPU: 51.0458, 0.00253148/step Wall: 51.0458, 0.00253148/step, 0.000337531 hours remaining, 206.433594 MB of memory in use. ENERGY: 19320 276.6493 857.9235 1660.3297 37.0355 -265440.4735 31690.1058 66.1390 0.0000 10211.3101 -220640.9805 88.5578 -230852.2907 -220608.4673 88.0645 102.5360 142.9720 533623.1088 -24.2545 -24.1253 PRESSURE: 19360 -265.544 38.2132 -77.1162 83.2642 -68.5985 154.253 -54.05 134.62 -83.9618 GPRESSURE: 19360 -221.401 -5.28474 -47.6729 106.611 -9.16471 146.317 -26.5785 115.96 -71.0908 PRESSAVG: 19360 -6.2338 -9.98526 -107.013 87.5151 84.2924 -2.68889 -71.4281 -20.4355 -9.95503 GPRESSAVG: 19360 -2.32821 -10.4304 -104.829 84.0691 82.6095 0.389058 -76.3284 -20.4611 -12.2325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19360 CPU: 51.1482, 0.00255989/step Wall: 51.1482, 0.00255989/step, 0.000312875 hours remaining, 206.433594 MB of memory in use. ENERGY: 19360 261.6882 855.4691 1645.9734 44.3836 -264992.4078 31376.8571 66.7315 0.0000 10121.0317 -220620.2733 87.7748 -230741.3050 -220586.6948 88.3556 -139.3682 -100.5523 534240.3327 22.7012 22.6829 PRESSURE: 19400 -181.003 -0.133688 8.63263 15.338 -17.8536 -43.5272 23.1404 -73.2502 -53.9921 GPRESSURE: 19400 -140.071 -9.56254 -3.69164 65.5633 28.411 -11.0798 20.6127 -83.7611 -18.1297 PRESSAVG: 19400 -139.583 15.6473 -20.6468 35.4547 70.1217 48.7335 4.40848 21.224 30.8205 GPRESSAVG: 19400 -142.175 10.2658 -25.1088 40.9546 70.3774 45.2536 9.3792 22.2751 33.3952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19400 CPU: 51.2493, 0.00252693/step Wall: 51.2493, 0.00252694/step, 0.000280771 hours remaining, 206.433594 MB of memory in use. ENERGY: 19400 281.2952 854.2459 1651.0636 42.5174 -265248.6358 31556.9951 65.4316 0.0000 10202.7930 -220594.2941 88.4839 -230797.0871 -220562.2069 88.1417 -84.2829 -43.2633 534101.2486 -12.8801 -12.8009 PRESSURE: 19440 -125.145 64.6296 -63.0521 84.9794 -36.8657 165.617 -90.6769 164.857 -72.3491 GPRESSURE: 19440 -100.206 32.748 -50.2454 103.571 23.3221 87.7969 -98.4027 148.186 -29.4779 PRESSAVG: 19440 -5.04878 40.5349 -54.2321 60.022 0.0729531 107.233 -59.5533 87.3871 -14.6315 GPRESSAVG: 19440 -4.3076 46.2741 -51.3196 57.1847 0.393955 107.696 -59.1644 85.739 -15.1087 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19440 CPU: 51.3501, 0.00252009/step Wall: 51.3501, 0.00252009/step, 0.000252009 hours remaining, 206.433594 MB of memory in use. ENERGY: 19440 272.2853 849.5084 1650.6215 39.8205 -265210.1357 31469.6679 68.9784 0.0000 10256.1510 -220603.1028 88.9467 -230859.2537 -220567.5890 88.3387 -78.1201 -35.4541 534014.5491 -6.5358 -6.3408 PRESSURE: 19480 -72.1819 81.2852 -17.6563 92.1902 -127.711 1.10655 -66.1321 39.5469 -69.4352 GPRESSURE: 19480 -20.5827 79.9359 29.8484 98.304 -89.2425 43.7671 -158.221 29.3105 -38.2705 PRESSAVG: 19480 -79.9869 37.2818 -47.5056 47.8422 -13.5264 43.9834 -96.0517 67.8545 82.1981 GPRESSAVG: 19480 -79.7345 41.4057 -48.8235 43.5982 -10.6078 42.5807 -96.2001 66.6055 79.182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19480 CPU: 51.4514, 0.00253244/step Wall: 51.4514, 0.00253243/step, 0.000225105 hours remaining, 206.433594 MB of memory in use. ENERGY: 19480 286.1242 875.2186 1657.8262 38.3407 -265148.3837 31440.0580 72.9565 0.0000 10205.1505 -220572.7090 88.5044 -230777.8595 -220539.4484 88.4967 -89.7761 -49.3652 533960.7720 -3.7718 -3.7201 PRESSURE: 19520 -93.097 -10.2484 -79.8796 24.6068 -119.307 45.4199 -43.1398 110.184 2.95002 GPRESSURE: 19520 -30.3029 -31.3582 -92.1844 34.5391 -110.597 53.2375 -79.0217 60.9405 40.6473 PRESSAVG: 19520 -40.7358 -1.29491 -119.196 19.0031 -15.2221 82.9845 -132.324 134.342 29.491 GPRESSAVG: 19520 -38.6015 -7.26902 -114.474 21.2532 -19.5288 79.8011 -134.619 138.773 31.4584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19520 CPU: 51.5529, 0.00253778/step Wall: 51.5529, 0.00253779/step, 0.000197383 hours remaining, 206.433594 MB of memory in use. ENERGY: 19520 268.3292 865.0043 1647.3659 40.5676 -265024.7081 31372.6455 75.7335 0.0000 10181.8983 -220573.1638 88.3027 -230755.0620 -220541.0396 88.4650 -69.8182 -33.4175 533835.8639 -8.8223 -8.8906 PRESSURE: 19560 135.211 -113 -131.6 -59.6213 -174.964 133.551 -33.7598 175.165 -65.171 GPRESSURE: 19560 143.651 -139.862 -136.832 -38.6292 -111.351 196.163 -39.6534 186.178 -15.2056 PRESSAVG: 19560 125.824 74.3036 -63.9247 116.732 -87.6907 47.2861 18.3976 104.692 -15.878 GPRESSAVG: 19560 123.696 72.8179 -65.5972 118.634 -87.9809 44.7902 18.7939 105.816 -12.7518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19560 CPU: 51.6546, 0.00254255/step Wall: 51.6546, 0.00254255/step, 0.000169503 hours remaining, 206.433594 MB of memory in use. ENERGY: 19560 279.0560 881.5658 1639.1001 36.6590 -265223.9186 31565.8205 75.8997 0.0000 10144.6053 -220601.2123 87.9793 -230745.8176 -220571.6514 88.2778 -34.9746 5.6983 533955.5456 7.4183 7.6544 PRESSURE: 19600 100.988 -80.4971 -96.7052 -36.7142 -31.9004 -24.896 -14.1193 -19.2261 30.4221 GPRESSURE: 19600 118.977 -60.6165 -129.228 -11.0721 38.8426 -12.5465 6.96268 -32.1226 73.9786 PRESSAVG: 19600 47.993 -116.14 -128.879 -63.9531 -74.8788 79.9818 -46.0909 103.593 5.40795 GPRESSAVG: 19600 45.7769 -115.502 -137.433 -61.5912 -72.7643 83.0108 -40.565 96.0635 5.9356 TIMING: 19600 CPU: 51.7559, 0.00253305/step Wall: 51.7559, 0.00253305/step, 0.000140725 hours remaining, 206.433594 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: 19600 277.3428 871.7190 1656.3551 37.8235 -265357.5527 31631.3086 68.3199 0.0000 10185.9881 -220628.6956 88.3382 -230814.6838 -220597.4555 88.0489 33.1699 77.2660 534177.0234 -7.1593 -7.0172 PRESSURE: 19640 85.6379 -47.4529 -94.5723 -6.50426 -95.3834 94.4283 -28.0911 32.3152 -104.244 GPRESSURE: 19640 140.35 -98.5593 -122.987 -20.8426 -75.4861 98.1315 -20.7901 41.4063 -61.6118 PRESSAVG: 19640 64.0995 -55.7998 -126.921 -17.8304 -18.1751 57.7421 -47.9005 29.1141 -16.9657 GPRESSAVG: 19640 66.5688 -59.1701 -120.322 -21.6457 -19.1598 55.4172 -54.1734 34.1095 -19.1835 TIMING: 19640 CPU: 51.8573, 0.00253468/step Wall: 51.8573, 0.00253467/step, 0.000112652 hours remaining, 206.433594 MB of memory in use. ENERGY: 19640 277.5336 862.9479 1638.4295 41.9508 -265359.4766 31606.5766 70.1613 0.0000 10208.7857 -220653.0911 88.5359 -230861.8768 -220621.6329 88.2956 -37.9965 1.0841 534181.9658 9.6529 9.4085 PRESSURE: 19680 -36.7674 -12.2197 -102.391 54.5658 -125.772 75.7617 -88.4691 0.540678 50.2617 GPRESSURE: 19680 10.2724 -16.2954 -117.848 44.6007 -72.8887 77.8912 -138.604 -24.107 67.6064 PRESSAVG: 19680 40.4778 17.8396 -93.6686 68.412 -10.1148 81.3401 -61.2297 4.689 -18.4295 GPRESSAVG: 19680 38.5682 19.1754 -99.5002 69.9561 -7.51644 82.3001 -59.9038 5.2017 -18.9441 TIMING: 19680 CPU: 51.959, 0.00254242/step Wall: 51.959, 0.00254242/step, 8.47474e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 19680 261.9040 867.4599 1632.6430 43.3850 -265283.7467 31525.9928 70.3132 0.0000 10249.4150 -220632.6338 88.8882 -230882.0488 -220599.0540 88.3411 -37.4260 1.6634 534286.8073 3.9779 4.0359 PRESSURE: 19720 -39.5936 8.79923 17.0293 72.0163 22.6441 9.50904 1.62974 -40.3884 10.2435 GPRESSURE: 19720 -14.1714 14.4978 49.8067 73.4384 46.1676 -12.0715 -27.892 -34.0389 77.1655 PRESSAVG: 19720 37.5161 -28.0647 -87.7811 38.3087 -27.0889 66.3278 -95.2392 6.92244 -4.28071 GPRESSAVG: 19720 39.1646 -23.7201 -83.6765 36.3351 -28.553 64.9478 -99.2232 5.86542 -4.61906 TIMING: 19720 CPU: 52.061, 0.00254953/step Wall: 52.061, 0.00254953/step, 5.66563e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 19720 276.7272 865.9393 1650.6954 44.9066 -265289.6951 31600.5472 70.1705 0.0000 10170.9894 -220609.7195 88.2081 -230780.7088 -220577.2896 88.3827 -2.2354 36.3872 534336.5244 2.0488 1.9975 PRESSURE: 19760 53.1132 59.5679 -124.683 130.07 94.9179 144.022 -109.118 116.823 -6.60178 GPRESSURE: 19760 104.395 102.802 -129.916 96.3924 120.48 147.453 -81.2292 87.5836 41.5848 PRESSAVG: 19760 11.4031 -7.84683 -43.5405 56.3793 10.2038 64.1509 -40.8706 19.6196 -46.0603 GPRESSAVG: 19760 10.0169 -6.92248 -40.609 55.0121 9.63097 69.0996 -38.114 19.8009 -44.5039 TIMING: 19760 CPU: 52.1626, 0.00254177/step Wall: 52.1626, 0.00254177/step, 2.82419e-05 hours remaining, 206.433594 MB of memory in use. ENERGY: 19760 265.4716 861.4613 1654.1051 35.0263 -265251.3902 31602.7784 65.6773 0.0000 10184.4793 -220582.3908 88.3251 -230766.8701 -220550.5602 88.2404 47.1431 88.8199 534002.4840 -8.1511 -8.2853 PRESSURE: 19800 -165.583 -83.9717 -85.8615 2.58 -97.8379 59.4833 3.1089 64.8859 -49.1164 GPRESSURE: 19800 -124.139 -68.3264 -52.0955 -23.4026 -82.9319 98.8261 31.1514 78.3778 4.88949 PRESSAVG: 19800 -42.6115 49.8003 -85.697 127.405 -32.7578 82.2207 -34.2067 75.6452 96.3438 GPRESSAVG: 19800 -39.9093 48.9198 -84.0524 129.426 -34.5076 82.8854 -29.7403 74.9847 95.5836 TIMING: 19800 CPU: 52.2646, 0.00254878/step Wall: 52.2646, 0.00254878/step, 0 hours remaining, 206.433594 MB of memory in use. ENERGY: 19800 267.0681 881.6862 1663.5252 42.1427 -265215.7489 31501.2869 69.4223 0.0000 10224.4219 -220566.1955 88.6715 -230790.6174 -220535.1669 88.6215 -104.1792 -67.3937 534354.2960 6.9915 7.0556 TCL: Setting parameter langevintemp to 92 TCL: Setting parameter langevinpistontemp to 92 TCL: Running for 600 steps PRESSURE: 19800 -168.678 -83.8327 -84.9186 2.71936 -98.1814 57.587 4.05172 62.9894 -50.4079 GPRESSURE: 19800 -124.307 -68.4338 -52.001 -23.5097 -82.8727 98.576 31.2458 78.1274 4.88715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 19800 267.0681 881.6862 1663.5252 42.1427 -265215.7483 31501.2868 69.4223 0.0000 10224.1158 -220566.5012 88.6688 -230790.6170 -220535.2289 88.6688 -105.7558 -67.4309 534354.2960 -105.7558 -67.4309 PRESSURE: 19840 -82.964 -81.3546 -115.804 12.1619 -39.1696 -13.7565 -49.2341 -15.3777 64.3517 GPRESSURE: 19840 -60.6247 -113.745 -135.056 -8.12105 5.98738 -43.8588 -131.285 41.967 124.338 PRESSAVG: 19840 -104.508 -77.7138 -77.1283 18.0782 96.9593 64.1194 12.6776 69.1068 65.2462 GPRESSAVG: 19840 -106.203 -75.7769 -83.0053 14.6288 99.3034 58.6677 15.5114 76.5533 65.4156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19840 CPU: 52.3722, 0.00254472/step Wall: 52.3722, 0.00254472/step, 0.000395845 hours remaining, 206.433594 MB of memory in use. ENERGY: 19840 284.8660 874.4845 1638.5613 38.6857 -265409.3697 31687.3533 70.1865 0.0000 10282.5834 -220532.6489 89.1759 -230815.2324 -220498.1418 88.6598 -19.2606 23.2334 534240.7051 19.2324 19.5052 PRESSURE: 19880 -105.454 64.9118 -107 124.427 -92.629 71.8212 -87.8365 74.1919 53.9525 GPRESSURE: 19880 -62.3308 47.9098 -76.9212 110.78 -54.4123 62.8667 -153.23 98.6367 97.8654 PRESSAVG: 19880 -16.3606 -15.0756 -58.6234 63.3864 -22.3231 14.0415 -18.324 9.74326 44.0931 GPRESSAVG: 19880 -15.2084 -21.6259 -55.1361 69.3602 -25.5678 15.6714 -26.8624 6.54135 45.1107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19880 CPU: 52.4741, 0.00254574/step Wall: 52.4741, 0.00254574/step, 0.000367718 hours remaining, 206.421875 MB of memory in use. ENERGY: 19880 293.2084 863.0638 1636.4863 42.9735 -265290.0942 31583.0986 65.9051 0.0000 10304.6334 -220500.7250 89.3671 -230805.3584 -220469.6266 88.8703 -48.0434 -6.2926 534133.4307 1.8031 1.4448 PRESSURE: 19920 -76.4815 -26.5047 -37.3009 -20.3298 -67.1244 -14.5371 -104.533 -15.9398 3.69958 GPRESSURE: 19920 -48.1048 -22.8646 -58.385 -16.2221 -67.7121 -19.6203 -98.4642 -11.9051 90.8275 PRESSAVG: 19920 24.1219 -3.75256 -142.219 26.7525 -44.368 51.0505 -166.544 53.5832 41.7813 GPRESSAVG: 19920 22.4224 0.979744 -147.424 25.6268 -40.0411 52.3357 -163.956 55.2721 39.4596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19920 CPU: 52.5752, 0.00252801/step Wall: 52.5752, 0.00252801/step, 0.000337068 hours remaining, 206.421875 MB of memory in use. ENERGY: 19920 273.0214 859.7368 1648.5167 45.8633 -265227.2745 31613.3440 64.4853 0.0000 10222.6694 -220499.6375 88.6563 -230722.3069 -220467.6912 88.9017 -46.6355 -8.3298 533973.6443 7.1784 7.2803 PRESSURE: 19960 17.578 -12.1728 -119.93 -3.3812 -17.3311 -30.5241 -219.202 -8.50556 21.611 GPRESSURE: 19960 70.189 -19.1284 -89.5976 13.1817 -41.2555 -50.3315 -172.399 24.7321 109.432 PRESSAVG: 19960 10.503 -3.43392 -65.4021 -7.19529 -62.1036 56.3799 -160.315 66.7673 47.5663 GPRESSAVG: 19960 12.7203 -0.57214 -67.4585 -8.63145 -64.87 51.3258 -158.981 65.1734 47.403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19960 CPU: 52.6767, 0.00253844/step Wall: 52.6767, 0.00253844/step, 0.000310253 hours remaining, 206.421875 MB of memory in use. ENERGY: 19960 271.6593 858.2043 1648.5258 38.6911 -265220.3454 31574.4560 70.8916 0.0000 10259.5577 -220498.3596 88.9762 -230757.9173 -220466.3245 88.7619 7.2860 46.1217 534030.6223 -1.3448 -1.5822 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20000 -5.52885 -17.1994 -59.0516 10.1063 74.5693 -50.8007 -135.664 -43.048 -250.633 GPRESSURE: 20000 6.05192 -22.5082 -30.092 12.3924 107.468 -53.8104 -147.332 -38.4883 -167.45 PRESSAVG: 20000 -7.10409 11.1674 -83.8371 34.7407 4.71034 -50.3306 -173.425 -32.433 -0.422063 GPRESSAVG: 20000 -8.59526 6.12512 -76.3724 38.3498 6.10222 -40.9604 -177.228 -33.9914 -0.0156326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20000 CPU: 52.8105, 0.00334464/step Wall: 52.8105, 0.00334464/step, 0.000371627 hours remaining, 206.433594 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: 20000 265.7135 865.2069 1660.3889 40.8905 -265227.2465 31512.4267 73.5787 0.0000 10314.4770 -220494.5644 89.4525 -230809.0413 -220461.5212 89.1012 -60.5308 -17.9767 534420.7240 -0.9386 -0.8362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 PRESSURE: 20040 -116.07 -10.5119 -43.0253 6.18408 -144.276 37.1715 -26.8292 24.0056 56.8588 GPRESSURE: 20040 -78.3258 18.1898 -97.8405 0.497314 -104.509 72.7765 42.3808 -3.79962 101.248 PRESSAVG: 20040 23.4704 -38.5669 -38.8892 -21.4493 31.0042 35.896 -75.2715 33.3661 0.832583 GPRESSAVG: 20040 20.9377 -33.3896 -37.0451 -21.4766 30.0346 34.496 -73.8267 29.9769 2.86548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20040 CPU: 52.914, 0.00258705/step Wall: 52.914, 0.00258705/step, 0.000258705 hours remaining, 206.433594 MB of memory in use. ENERGY: 20040 274.0050 869.4423 1643.7047 39.4070 -265173.5914 31550.1666 68.2855 0.0000 10246.1585 -220482.4219 88.8600 -230728.5804 -220448.7035 89.0528 -67.8291 -27.1956 534199.7451 18.4357 17.9459 PRESSURE: 20080 64.0194 -65.461 -154.963 -44.9455 -118.08 87.7663 -57.0183 96.328 -30.7821 GPRESSURE: 20080 115.032 -88.2028 -178.685 -49.1698 -66.6672 48.3043 -29.6658 155.754 -8.89795 PRESSAVG: 20080 2.17831 -71.4636 -70.9275 -52.9763 0.152412 62.5561 -6.34544 54.2301 8.41513 GPRESSAVG: 20080 4.90703 -79.2375 -70.3453 -55.387 1.44577 57.6111 -7.55292 57.7873 4.74916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20080 CPU: 53.0157, 0.00254235/step Wall: 53.0157, 0.00254235/step, 0.000225987 hours remaining, 206.433594 MB of memory in use. ENERGY: 20080 290.2012 858.9315 1647.2145 46.0612 -265269.8964 31595.7956 69.0123 0.0000 10273.6566 -220489.0235 89.0985 -230762.6801 -220456.4981 89.0057 -28.2809 13.1555 534075.1372 3.5819 3.7007 PRESSURE: 20120 -75.7866 8.44853 -106.923 82.4226 -61.8316 24.2678 -18.4692 64.2285 -47.1149 GPRESSURE: 20120 -22.702 -2.41524 -117.393 78.4332 -29.4248 7.14536 -70.3764 45.1634 -7.86115 PRESSAVG: 20120 -69.3405 -39.4608 -74.3401 3.38514 86.8053 46.6517 15.1059 75.8528 10.6494 GPRESSAVG: 20120 -69.7619 -35.3387 -84.2175 3.23214 85.1783 44.7665 24.4054 77.7021 12.9378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20120 CPU: 53.1175, 0.00254471/step Wall: 53.1175, 0.00254471/step, 0.000197922 hours remaining, 206.433594 MB of memory in use. ENERGY: 20120 294.2831 847.8009 1650.3032 41.8053 -265210.4147 31570.0758 68.1091 0.0000 10266.2474 -220471.7900 89.0342 -230738.0374 -220440.7854 88.9890 -61.5777 -19.9960 534396.1236 9.3714 9.4514 PRESSURE: 20160 -182.558 -86.3733 -66.1998 20.8523 63.071 21.7722 -12.8954 46.6369 -19.2635 GPRESSURE: 20160 -108.737 -77.8626 -11.2185 25.0105 72.2644 24.8415 -42.574 73.1279 18.7807 PRESSAVG: 20160 -68.4229 -8.47465 -109.929 82.581 -1.94908 -11.7247 -40.11 21.2947 62.9063 GPRESSAVG: 20160 -68.0345 -9.97045 -103.945 84.6223 -1.90583 -11.9839 -42.8658 20.0867 62.6788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20160 CPU: 53.2194, 0.00254792/step Wall: 53.2194, 0.00254792/step, 0.000169862 hours remaining, 206.433594 MB of memory in use. ENERGY: 20160 274.1083 867.0707 1643.0666 41.8384 -265219.6779 31599.3528 71.0351 0.0000 10279.4016 -220443.8044 89.1483 -230723.2060 -220413.5953 89.0239 -46.2500 -5.8973 534319.8700 -2.4886 -2.4205 PRESSURE: 20200 -62.8985 10.6814 -77.6857 141.145 -75.5221 95.3514 -35.9033 98.5356 -21.2738 GPRESSURE: 20200 -14.3108 18.4391 -165.62 151.784 -40.1296 93.5866 9.61064 82.0749 9.61526 PRESSAVG: 20200 -8.69598 -1.30158 -90.9818 124.577 59.4628 21.3666 -43.2125 37.3557 -18.4056 GPRESSAVG: 20200 -10.2341 -0.221485 -92.4918 130.007 61.3139 23.8798 -50.0471 37.7374 -18.7422 TIMING: 20200 CPU: 53.3212, 0.0025453/step Wall: 53.3212, 0.0025453/step, 0.000141405 hours remaining, 206.433594 MB of memory in use. ENERGY: 20200 268.8392 879.2767 1650.3316 43.2808 -265285.4214 31591.4586 69.0984 0.0000 10340.1472 -220442.9889 89.6751 -230783.1361 -220409.7802 89.1506 -53.2315 -14.9417 534272.4982 10.7871 10.7792 PRESSURE: 20240 -82.6064 33.9293 -106.742 101 -4.41545 73.7897 -76.4078 86.6085 89.117 GPRESSURE: 20240 -41.8903 54.4638 -58.6942 84.0269 34.8134 82.5841 -63.5203 94.593 126.999 PRESSAVG: 20240 -0.846541 21.2987 -100.652 124.398 -57.0729 60.638 -69.875 66.7251 40.034 GPRESSAVG: 20240 -0.696677 20.4706 -97.9781 119.379 -57.026 63.7786 -64.5471 67.9976 40.1953 TIMING: 20240 CPU: 53.4228, 0.00253886/step Wall: 53.4228, 0.00253885/step, 0.000112838 hours remaining, 206.433594 MB of memory in use. ENERGY: 20240 266.9387 874.9822 1652.4555 37.4829 -265266.2820 31654.4108 72.1069 0.0000 10285.4042 -220422.5006 89.2004 -230707.9049 -220392.6472 89.1687 0.6984 39.9739 534049.9527 -5.9618 -5.8425 LDB: ============= START OF LOAD BALANCING ============== 56.9949 LDB: ============== END OF LOAD BALANCING =============== 56.9951 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56.9967 PRESSURE: 20280 287.517 25.5345 8.64087 96.4858 72.3636 86.0715 47.3208 86.5658 111.203 GPRESSURE: 20280 310.655 35.0596 -17.2202 97.0169 131.443 100.656 60.4174 81.7125 145.775 PRESSAVG: 20280 -7.87976 41.9988 -3.15538 105.65 -24.8118 53.5828 38.0644 59.8546 40.1046 GPRESSAVG: 20280 -8.1013 46.0253 -7.50441 100.704 -19.5878 54.3894 39.2241 59.9006 35.2975 TIMING: 20280 CPU: 53.5275, 0.002619/step Wall: 53.5275, 0.002619/step, 8.72998e-05 hours remaining, 207.976562 MB of memory in use. ENERGY: 20280 281.4513 869.6122 1656.9629 37.2532 -265485.2341 31847.9155 75.5357 0.0000 10307.5034 -220408.9999 89.3920 -230716.5033 -220377.3086 89.3595 157.0280 195.9576 533520.3529 2.4710 2.5361 PRESSURE: 20320 -108.822 106.695 4.51925 195.248 -184.639 55.6481 30.3591 80.4872 65.9216 GPRESSURE: 20320 -74.7687 49.8236 59.2748 196.416 -109.069 79.5898 -4.50989 74.5728 86.3601 PRESSAVG: 20320 33.2668 40.3511 -79.7152 121.476 -60.0713 90.8138 -51.5189 107.806 38.8151 GPRESSAVG: 20320 32.8666 39.3987 -72.7966 120.473 -63.8461 91.5171 -54.9684 105.051 44.3485 TIMING: 20320 CPU: 53.6296, 0.00255124/step Wall: 53.6296, 0.00255124/step, 5.66942e-05 hours remaining, 207.976562 MB of memory in use. ENERGY: 20320 280.4148 845.9824 1648.8091 42.1943 -265115.9015 31491.0689 72.5731 0.0000 10349.0328 -220385.8261 89.7522 -230734.8589 -220353.2472 89.3668 -75.8464 -32.4926 534243.6610 4.0035 4.4563 PRESSURE: 20360 59.173 -18.3504 -129.883 98.7464 0.391209 31.9921 -95.1015 41.177 36.2847 GPRESSURE: 20360 110.825 -44.8577 -157.702 67.6408 46.0901 21.4554 -134.195 59.8322 55.5319 PRESSAVG: 20360 9.01817 52.523 -87.2769 157.92 27.7416 46.2399 -55.6017 59.1259 -1.75801 GPRESSAVG: 20360 9.46711 45.2041 -87.4634 160.113 28.4422 41.9693 -55.8574 61.0428 -3.07393 TIMING: 20360 CPU: 53.7307, 0.00252921/step Wall: 53.7307, 0.00252921/step, 2.81024e-05 hours remaining, 207.976562 MB of memory in use. ENERGY: 20360 284.7836 871.0340 1658.1775 44.0934 -265204.1499 31622.5806 67.8178 0.0000 10305.5033 -220350.1597 89.3747 -230655.6630 -220318.7143 89.6694 31.9496 70.8156 534144.7239 11.6673 11.6118 LDB: ============= START OF LOAD BALANCING ============== 57.2516 LDB: Largest compute 5788 load 0.018342 is 15.6% of average load 0.117802 LDB: Average compute 0.001326 is 1.1% of average load 0.117802 LDB: TIME 57.2551 LOAD: AVG 0.117802 MAX 0.163807 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.977 MB LDB: TIME 57.2555 LOAD: AVG 0.117802 MAX 0.163807 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 57.2556 LOAD: AVG 0.117802 MAX 0.163807 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 57.2573 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.2619 PRESSURE: 20400 125.043 -42.0822 -110.796 18.4682 74.2038 10.8409 -100.682 53.0502 134.317 GPRESSURE: 20400 163.218 -21.3335 -148.552 3.45177 110.541 39.2118 -88.8128 48.4387 179.501 PRESSAVG: 20400 54.4516 20.042 -79.906 113.94 -3.93982 3.46807 -63.087 27.1649 -70.0094 GPRESSAVG: 20400 54.8834 30.1348 -78.8915 109.443 -6.48539 -2.55805 -62.2626 30.1292 -67.9831 TIMING: 20400 CPU: 53.8433, 0.00281329/step Wall: 53.8433, 0.00281328/step, 0 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: 20400 279.1422 884.4674 1660.6073 41.3036 -265288.1882 31642.4208 71.1544 0.0000 10358.5794 -220350.5130 89.8350 -230709.0923 -220316.3453 89.5827 111.1878 151.0865 533992.8876 -6.4992 -6.5284 TCL: Setting parameter langevintemp to 93 TCL: Setting parameter langevinpistontemp to 93 TCL: Running for 600 steps PRESSURE: 20400 126.074 -40.3911 -111.574 20.1592 73.9541 11.6042 -101.461 53.8133 132.432 GPRESSURE: 20400 163.793 -21.6059 -148.781 3.17914 110.635 39.2535 -89.0418 48.4802 179.239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20400 279.1422 884.4674 1660.6073 41.3036 -265288.1869 31642.4208 71.1544 0.0000 10358.2671 -220350.8240 89.8323 -230709.0910 -220318.5483 89.8323 110.8200 151.2225 533992.8876 110.8200 151.2225 PRESSURE: 20440 -89.5277 -4.16516 -90.977 39.0156 -283.712 35.3614 -72.1206 82.8462 -120.252 GPRESSURE: 20440 -54.2689 -11.1716 -100.871 28.5995 -218.325 2.02036 -101.146 144.651 -108.478 PRESSAVG: 20440 39.4317 -32.2685 -110.433 19.207 -38.1663 43.2779 -97.5786 90.4722 34.9588 GPRESSAVG: 20440 41.1454 -39.81 -114.761 25.7246 -37.5453 47.5182 -103.704 86.9395 32.9212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20440 CPU: 53.9511, 0.00255003/step Wall: 53.9511, 0.00255003/step, 0.000396671 hours remaining, 208.003906 MB of memory in use. ENERGY: 20440 279.9158 858.3746 1660.5384 42.9660 -264920.6226 31336.6815 72.9820 0.0000 10351.3172 -220317.8472 89.7720 -230669.1644 -220284.9071 89.6449 -164.4971 -127.0240 534721.1945 12.0747 12.1738 PRESSURE: 20480 -38.4053 15.7624 -154.44 47.5171 -177.4 149.568 -159.08 199.505 -29.5741 GPRESSURE: 20480 -19.1615 -8.52425 -153.902 92.8626 -157.186 106.74 -122.309 195.947 55.4722 PRESSAVG: 20480 31.0987 -13.9686 -108.995 12.7797 -92.0058 19.7001 -103.7 70.4285 49.8539 GPRESSAVG: 20480 31.7322 -15.9564 -109.466 11.3109 -93.4119 14.1224 -95.6602 71.6729 50.0766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20480 CPU: 54.0529, 0.00254663/step Wall: 54.0529, 0.00254663/step, 0.000367847 hours remaining, 208.046875 MB of memory in use. ENERGY: 20480 284.5651 892.2011 1653.5068 41.9561 -265055.1269 31432.5209 71.5938 0.0000 10367.6672 -220311.1160 89.9138 -230678.7832 -220277.6141 89.5522 -81.7930 -40.2919 534336.5271 -3.6844 -3.8677 PRESSURE: 20520 -60.8234 14.8787 4.94481 37.7849 -44.2517 59.401 -11.5407 96.6069 -36.0298 GPRESSURE: 20520 6.00127 44.5205 18.2793 1.72675 -10.061 97.6523 -79.6424 72.5098 -16.3401 PRESSAVG: 20520 25.5133 8.90613 -135.632 42.6957 -9.26197 40.4476 -151.136 81.2386 -19.2734 GPRESSAVG: 20520 24.7216 13.4112 -133.959 36.5285 -6.77955 45.9479 -153.059 77.9277 -20.2649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20520 CPU: 54.1547, 0.00254338/step Wall: 54.1547, 0.00254338/step, 0.000339118 hours remaining, 208.046875 MB of memory in use. ENERGY: 20520 280.2379 885.5759 1664.0000 40.7744 -265115.8625 31508.6299 71.6312 0.0000 10355.7675 -220309.2457 89.8106 -230665.0131 -220277.6147 89.8904 -47.0350 -6.7999 534427.1313 -1.0073 -0.7743 PRESSURE: 20560 20.2449 -13.2854 -94.4538 37.3666 -42.5943 37.0449 -79.8855 75.2918 -73.2183 GPRESSURE: 20560 11.7961 -39.7304 -63.2656 5.44108 1.60728 62.7174 -86.7509 63.8431 5.90695 PRESSAVG: 20560 26.1369 2.34004 -38.5813 43.9925 -54.3457 29.3811 -40.0999 70.1226 40.7367 GPRESSAVG: 20560 22.0061 2.39229 -35.6788 45.3139 -53.318 31.5663 -42.1777 74.1116 43.8673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20560 CPU: 54.2566, 0.00254767/step Wall: 54.2566, 0.00254767/step, 0.000311381 hours remaining, 208.046875 MB of memory in use. ENERGY: 20560 278.1979 861.8815 1661.5051 40.8394 -265183.0221 31591.9100 70.8174 0.0000 10381.7770 -220296.0937 90.0362 -230677.8708 -220260.7019 89.9126 -31.8559 6.4368 534288.6862 4.1760 4.1851 PRESSURE: 20600 14.6868 -56.4064 -122.917 -10.6594 -56.481 31.6691 -102.525 29.0171 -7.19973 GPRESSURE: 20600 57.8618 -103.164 -153.867 32.8018 5.4827 101.464 -104.995 -34.4651 2.77355 PRESSAVG: 20600 69.7759 -31.8625 -122.774 13.9872 -103.728 54.016 -102.059 72.8994 13.1715 GPRESSAVG: 20600 71.8914 -31.9573 -125.578 17.5752 -104.206 57.4064 -104.686 68.6358 12.0698 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20600 CPU: 54.358, 0.00253638/step Wall: 54.358, 0.00253638/step, 0.00028182 hours remaining, 208.046875 MB of memory in use. ENERGY: 20600 280.6279 893.5101 1643.8900 42.0563 -265127.2942 31567.5619 69.7264 0.0000 10327.3916 -220302.5300 89.5645 -230629.9216 -220269.3212 89.8967 -16.3313 22.0394 533999.0030 -6.9268 -6.7484 PRESSURE: 20640 -62.6022 51.2712 -131.032 76.6991 5.0725 79.7166 -114.805 26.9539 -199.932 GPRESSURE: 20640 -20.7418 72.0918 -78.8193 119.688 47.4876 145.719 -121.442 14.4911 -172.666 PRESSAVG: 20640 27.6603 9.05218 -98.8902 48.4798 28.2338 65.4113 -77.6625 32.9798 -30.9202 GPRESSAVG: 20640 29.6062 9.12212 -102.816 54.2928 28.0471 62.9483 -74.8125 38.2361 -32.9432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20640 CPU: 54.4598, 0.00254538/step Wall: 54.4598, 0.00254538/step, 0.000254538 hours remaining, 208.046875 MB of memory in use. ENERGY: 20640 273.2830 877.9047 1638.1476 38.9951 -265017.5276 31437.4567 70.4717 0.0000 10404.3820 -220276.8869 90.2322 -230681.2689 -220243.6757 90.0406 -85.8205 -48.6401 534018.7403 8.3246 8.2367 PRESSURE: 20680 -25.6927 -31.1429 -46.8747 -23.7379 45.3228 10.2315 -57.5208 -54.6606 0.576026 GPRESSURE: 20680 5.90449 -5.82762 -9.71349 -52.9621 57.534 -5.32607 -86.0781 -24.242 77.905 PRESSAVG: 20680 -24.9043 30.9333 -114.762 47.66 -2.21112 7.73197 -110.37 -46.6176 28.9847 GPRESSAVG: 20680 -23.0816 33.0787 -118.582 41.598 -5.52719 7.89898 -104.95 -52.0419 30.9669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20680 CPU: 54.5621, 0.00255753/step Wall: 54.5621, 0.00255753/step, 0.000227336 hours remaining, 208.046875 MB of memory in use. ENERGY: 20680 281.2837 877.3244 1639.2397 37.5862 -265102.8123 31527.3795 67.4168 0.0000 10423.6338 -220248.9482 90.3992 -230672.5820 -220216.8465 90.1439 6.7354 47.1145 534051.4204 0.6231 0.7860 PRESSURE: 20720 16.0072 -108.032 44.449 -154.982 58.3427 25.3284 9.74111 -43.5353 -9.60408 GPRESSURE: 20720 32.3424 -108.922 101.454 -154.997 109.286 63.8173 7.92851 -33.7069 41.4937 PRESSAVG: 20720 25.5889 -5.36697 14.2239 -32.3898 38.963 35.8169 -10.7651 -34.1841 -16.2629 GPRESSAVG: 20720 21.8038 -8.17149 25.0387 -29.0841 44.3957 34.9844 -19.6143 -28.5439 -17.7474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20720 CPU: 54.6639, 0.00254538/step Wall: 54.6639, 0.00254538/step, 0.000197974 hours remaining, 208.046875 MB of memory in use. ENERGY: 20720 273.9926 860.8016 1649.5500 38.4527 -265137.0021 31588.2857 69.4337 0.0000 10437.9601 -220218.5257 90.5234 -230656.4858 -220185.0921 90.1622 21.5819 61.0406 533785.3018 16.0963 16.1507 PRESSURE: 20760 54.4168 114.709 -94.2374 83.6037 -68.9878 76.7753 -92.4733 10.805 -50.0734 GPRESSURE: 20760 71.5521 127.538 -77.2167 67.8457 -10.5785 26.856 -102.821 -8.79589 -4.27438 PRESSAVG: 20760 35.1359 41.3852 -84.8563 4.53325 -24.7434 45.4256 -102.263 -27.296 -3.32625 GPRESSAVG: 20760 35.8053 38.2197 -87.6193 2.20474 -26.964 42.3472 -97.6501 -28.8002 -2.52305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20760 CPU: 54.7652, 0.00253041/step Wall: 54.7652, 0.00253041/step, 0.000168694 hours remaining, 208.046875 MB of memory in use. ENERGY: 20760 281.7811 894.6387 1655.7339 42.9029 -265017.9457 31517.7578 73.4993 0.0000 10329.6722 -220221.9598 89.5843 -230551.6320 -220191.8401 90.1884 -21.5481 18.8997 533985.9958 2.3554 2.1061 PRESSURE: 20800 -83.7687 -10.142 -75.4641 -2.26366 -32.9269 166.825 -64.8069 142.51 -8.3902 GPRESSURE: 20800 -53.7915 -27.5466 -125.941 45.7425 28.5332 165.126 -24.5332 169.718 22.8493 PRESSAVG: 20800 -16.2101 16.2748 -16.5978 -1.6179 73.6753 117.041 -10.9547 69.8817 -54.5721 GPRESSAVG: 20800 -14.1644 19.5803 -19.5603 -2.18145 72.9425 120.165 -10.3297 70.6798 -55.3507 TIMING: 20800 CPU: 54.8666, 0.0025369/step Wall: 54.8666, 0.00253691/step, 0.000140939 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: 20800 279.9210 870.4571 1648.6411 42.5907 -265042.3141 31562.7252 72.3882 0.0000 10358.8710 -220206.7198 89.8375 -230565.5908 -220173.8489 90.2478 -41.6953 -0.8030 533939.5366 0.9644 1.1425 PRESSURE: 20840 -17.1107 8.9088 -23.7438 58.1424 -25.6647 61.4347 -19.1515 63.0577 -65.4518 GPRESSURE: 20840 -4.68469 19.6358 -9.78374 24.4442 26.2388 76.5943 -59.6106 77.0539 -11.031 PRESSAVG: 20840 19.5475 16.7561 -63.8571 51.1871 12.63 93.0223 -57.8613 88.6106 -13.2235 GPRESSAVG: 20840 19.5755 13.1871 -64.3643 48.9901 12.7239 96.7435 -61.2601 87.5777 -13.1693 TIMING: 20840 CPU: 54.9682, 0.00253886/step Wall: 54.9682, 0.00253886/step, 0.000112838 hours remaining, 208.046875 MB of memory in use. ENERGY: 20840 278.9237 854.8497 1649.4710 38.8543 -265087.7168 31513.4067 75.3265 0.0000 10452.3161 -220224.5686 90.6479 -230676.8847 -220192.9672 90.4393 -36.0757 3.5077 534009.8558 6.3180 6.3767 PRESSURE: 20880 280.495 -50.8986 -16.9549 -11.6713 13.2181 15.8409 10.628 34.5591 126.24 GPRESSURE: 20880 303.927 -43.7232 24.3872 22.0925 53.4068 32.4893 -39.5094 -29.5678 179.979 PRESSAVG: 20880 3.18575 -7.3885 -8.23118 50.4022 -55.5684 24.9336 9.85585 31.0673 29.2797 GPRESSAVG: 20880 1.11262 -3.79801 -6.01648 50.789 -57 19.484 12.0099 27.781 33.1945 TIMING: 20880 CPU: 55.07, 0.00254464/step Wall: 55.07, 0.00254464/step, 8.48214e-05 hours remaining, 208.046875 MB of memory in use. ENERGY: 20880 273.1813 870.7239 1648.7219 39.4907 -265258.3360 31674.3488 76.2141 0.0000 10455.4341 -220220.2212 90.6749 -230675.6553 -220185.9693 90.3168 139.9846 179.1044 533612.6563 -7.7010 -7.5643 PRESSURE: 20920 -46.4953 -15.0528 -38.1342 -19.6432 -16.3066 29.7037 34.7686 78.8415 6.93787 GPRESSURE: 20920 -10.3695 -45.2257 -40.1807 -8.84033 5.88424 45.8798 -36.1662 90.061 70.6563 PRESSAVG: 20920 12.4962 23.2232 -70.5461 31.6649 38.8281 44.6498 -19.6449 78.7529 -45.4837 GPRESSAVG: 20920 9.87143 24.0194 -69.403 32.493 41.0302 42.5809 -24.0657 82.0936 -45.6053 TIMING: 20920 CPU: 55.1718, 0.0025465/step Wall: 55.1718, 0.0025465/step, 5.65888e-05 hours remaining, 208.046875 MB of memory in use. ENERGY: 20920 269.9978 879.9732 1643.9361 43.5170 -265017.4501 31531.2156 71.6455 0.0000 10352.5304 -220224.6344 89.7825 -230577.1648 -220194.0284 90.3041 -18.6214 22.0570 534070.9056 1.9469 1.7654 PRESSURE: 20960 54.0544 -0.725942 -162.338 -18.9029 -57.1967 1.14955 -102.803 54.1302 -38.5607 GPRESSURE: 20960 110.1 -71.9573 -111.373 22.8126 -52.9838 2.97658 -75.7446 58.1299 23.6563 PRESSAVG: 20960 -17.4552 31.7583 -122.646 19.4353 -54.1593 13.7332 -54.4567 68.8334 82.7515 GPRESSAVG: 20960 -14.8085 33.9234 -122.726 19.8778 -56.6269 13.975 -45.2699 72.0177 82.2054 TIMING: 20960 CPU: 55.2743, 0.00256191/step Wall: 55.2743, 0.00256191/step, 2.84657e-05 hours remaining, 208.046875 MB of memory in use. ENERGY: 20960 277.0103 871.2597 1653.8555 38.6575 -265176.2593 31626.1298 69.6264 0.0000 10446.7110 -220193.0090 90.5993 -230639.7200 -220159.3670 90.3071 -13.9010 26.9241 534124.6570 3.7123 3.5900 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES PRESSURE: 21000 73.0705 113.928 11.9321 96.3821 -23.1443 60.7457 28.6462 79.2274 30.456 GPRESSURE: 21000 87.8891 108.331 35.3893 20.173 21.2174 62.7184 35.8197 76.9171 98.1632 PRESSAVG: 21000 -34.5447 9.3266 -92.8081 -10.2058 0.811359 24.8082 -52.619 58.47 71.4368 GPRESSAVG: 21000 -34.3789 4.21111 -89.0707 -12.6569 3.62604 27.7396 -56.048 57.1016 69.4906 TIMING: 21000 CPU: 55.3875, 0.00283001/step Wall: 55.3875, 0.00283001/step, 0 hours remaining, 208.171875 MB of memory in use. ENERGY: 21000 266.3082 879.8756 1661.0714 38.2411 -265192.1502 31661.2263 68.0226 0.0000 10421.0874 -220196.3175 90.3771 -230617.4049 -220166.0572 90.5078 26.7941 69.0899 534142.6906 12.5678 12.9126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 94 TCL: Setting parameter langevinpistontemp to 94 TCL: Running for 600 steps PRESSURE: 21000 72.7854 114.099 11.9374 96.553 -21.4224 59.5475 28.6511 78.0292 28.9282 GPRESSURE: 21000 87.8052 108.26 35.4022 20.1015 21.1894 62.664 35.8323 76.8627 98.1132 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 21000 266.3082 879.8756 1661.0714 38.2411 -265192.1504 31661.2263 68.0226 0.0000 10420.7735 -220196.6315 90.3744 -230617.4050 -220165.7302 90.3744 26.7637 69.0359 534142.6906 26.7637 69.0359 PRESSURE: 21040 -108.654 -22.0857 -75.7772 -30.577 -90.974 57.6791 -71.7835 56.4808 -91.1088 GPRESSURE: 21040 -98.5206 22.2875 -99.1322 -66.9054 -25.7438 75.5364 -58.4511 13.3082 -48.5099 PRESSAVG: 21040 -69.9205 67.5935 -58.1309 51.4499 -29.3388 14.5187 -51.6052 23.2523 87.4917 GPRESSAVG: 21040 -70.0581 66.2625 -67.2464 54.3598 -27.1352 13.6843 -50.0046 21.2026 85.0548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21040 CPU: 55.5008, 0.00254707/step Wall: 55.5008, 0.00254707/step, 0.00039621 hours remaining, 208.171875 MB of memory in use. ENERGY: 21040 285.2639 869.2246 1646.9041 39.1063 -264998.5623 31476.0630 62.8377 0.0000 10419.6105 -220199.5522 90.3643 -230619.1627 -220168.8538 90.5449 -96.9124 -57.5914 534233.1112 -3.9225 -4.0462 PRESSURE: 21080 2.30987 -0.118715 -90.1461 -61.4081 156.485 112.637 -106.278 120 146.615 GPRESSURE: 21080 53.1345 -26.662 -129.162 -64.769 187.306 112.671 -54.4065 99.5086 189.642 PRESSAVG: 21080 -24.219 56.1091 -99.1619 20.5024 16.2397 4.17379 -105.294 5.87034 4.645 GPRESSAVG: 21080 -24.7404 60.364 -97.9116 15.5805 11.8167 1.51638 -104.024 5.21556 10.3175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21080 CPU: 55.6023, 0.00253955/step Wall: 55.6023, 0.00253955/step, 0.000366823 hours remaining, 208.171875 MB of memory in use. ENERGY: 21080 293.3756 887.6447 1653.1390 40.5867 -265431.3897 31835.1897 66.9109 0.0000 10473.3793 -220181.1638 90.8306 -230654.5431 -220149.5411 90.6309 101.8032 143.3609 533781.2705 -1.1114 -0.8687 PRESSURE: 21120 47.9015 95.2566 -140.487 44.6327 -90.8884 -33.2518 -182.156 -15.0518 63.716 GPRESSURE: 21120 75.6588 94.9492 -183.668 11.3367 -24.6185 -58.7258 -164.934 19.3305 85.7325 PRESSAVG: 21120 -24.8297 67.6057 -97.4315 9.98892 16.1926 53.5406 -132.603 71.6229 16.9229 GPRESSAVG: 21120 -23.7025 66.8508 -93.6792 12.1159 18.1588 57.0706 -136.403 69.0305 13.9565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21120 CPU: 55.7043, 0.00254882/step Wall: 55.7043, 0.00254882/step, 0.000339842 hours remaining, 208.171875 MB of memory in use. ENERGY: 21120 268.1314 857.9338 1670.3923 46.9441 -265119.4328 31577.4480 66.7119 0.0000 10453.9929 -220177.8784 90.6624 -230631.8713 -220143.6127 90.6240 6.9097 45.5909 534506.8545 2.7620 2.8043 PRESSURE: 21160 -150.559 18.9141 -114.389 -15.6462 -90.5781 45.2537 -180.615 67.1271 -175.304 GPRESSURE: 21160 -83.3927 26.1889 -45.4042 -47.3341 -47.9773 81.8723 -193.657 21.7994 -158.85 PRESSAVG: 21160 -20.155 29.1345 -56.8648 -7.5879 -24.1048 18.7132 -116.128 35.5345 6.77694 GPRESSAVG: 21160 -20.371 28.7291 -56.6458 -8.30289 -19.3882 24.7861 -117.279 28.4079 2.56016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21160 CPU: 55.8069, 0.00256421/step Wall: 55.8069, 0.00256421/step, 0.000313403 hours remaining, 208.171875 MB of memory in use. ENERGY: 21160 269.0228 877.1582 1649.1756 41.2043 -264749.8883 31259.8175 65.1961 0.0000 10429.4290 -220158.8847 90.4494 -230588.3137 -220126.3511 90.5072 -138.8137 -96.7401 534579.2840 -12.4943 -12.3997 PRESSURE: 21200 52.2473 37.6587 -77.3316 78.6915 -27.8058 83.8383 -98.2308 85.4027 -111.034 GPRESSURE: 21200 62.7365 7.24218 -42.1811 77.052 2.36348 42.5327 -122.801 82.6488 -28.2941 PRESSAVG: 21200 47.5153 1.07671 -41.0029 -3.42582 -39.8204 82.037 -75.9359 95.5162 -7.78295 GPRESSAVG: 21200 48.013 0.292777 -38.0802 0.147726 -44.6983 74.5257 -73.8612 99.9481 -3.05292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21200 CPU: 55.9086, 0.002544/step Wall: 55.9086, 0.002544/step, 0.000282667 hours remaining, 208.171875 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: 21200 266.8108 884.2689 1655.3115 39.2043 -265075.0149 31509.8728 67.6378 0.0000 10509.2500 -220142.6589 91.1417 -230651.9089 -220108.4391 90.7646 -28.8642 12.2687 533922.0690 -0.0293 0.0873 PRESSURE: 21240 17.9081 -23.3564 -43.1119 115.008 103.17 77.0291 -95.9023 54.3 152.497 GPRESSURE: 21240 71.7623 -57.1507 -86.2563 127.593 142.985 72.1211 -72.8815 76.9758 179.916 PRESSAVG: 21240 18.5692 14.8761 -34.4248 111.57 59.0132 60.7218 -75.838 50.9048 -49.6859 GPRESSAVG: 21240 19.4402 11.9059 -36.6164 115.017 58.2613 62.2894 -78.4133 52.8985 -48.9391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21240 CPU: 56.0104, 0.00254492/step Wall: 56.0104, 0.00254492/step, 0.000254492 hours remaining, 208.171875 MB of memory in use. ENERGY: 21240 275.2746 869.7334 1644.5371 39.7634 -265073.3592 31594.8955 71.1197 0.0000 10446.6850 -220131.3504 90.5991 -230578.0354 -220100.8317 90.7321 91.1919 131.5546 533626.8201 9.2988 9.5875 PRESSURE: 21280 18.1434 62.7627 -179.287 220.301 -71.4194 122.109 -189.605 87.9825 95.1801 GPRESSURE: 21280 69.8053 122.687 -179.417 184.946 -40.4592 50.3128 -156.332 75.5599 131.114 PRESSAVG: 21280 -43.2308 3.15442 -132.979 163.132 -65.2256 55.1782 -169.129 25.3501 92.3328 GPRESSAVG: 21280 -43.6333 3.30179 -136.381 161.781 -62.3999 48.8586 -164.257 30.0197 89.7741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21280 CPU: 56.1125, 0.00255312/step Wall: 56.1125, 0.00255312/step, 0.000226944 hours remaining, 208.171875 MB of memory in use. ENERGY: 21280 285.7458 873.7665 1659.9050 43.7160 -265017.5013 31501.3977 73.3727 0.0000 10445.8670 -220133.7308 90.5920 -230579.5978 -220100.6087 90.6149 13.9680 53.4868 534045.7902 -5.3745 -5.4197 PRESSURE: 21320 -202.897 -21.9229 -75.2682 90.2916 0.110162 30.0901 -50.9743 2.45229 -1.54715 GPRESSURE: 21320 -141.486 -24.2745 -22.1153 97.175 -4.45135 12.8898 -38.4247 34.4381 66.435 PRESSAVG: 21320 36.0204 5.43413 -88.3841 144.212 -3.76498 9.88517 -76.524 -22.0574 8.79359 GPRESSAVG: 21320 37.9165 6.31437 -89.0951 137.356 -9.09397 14.2517 -84.6783 -27.2641 11.7456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21320 CPU: 56.2142, 0.00254094/step Wall: 56.2142, 0.00254094/step, 0.000197628 hours remaining, 208.171875 MB of memory in use. ENERGY: 21320 264.1661 861.0031 1662.4388 41.5974 -264893.1813 31412.4911 73.1932 0.0000 10478.7859 -220099.5057 90.8775 -230578.2916 -220066.7960 90.9075 -68.1112 -26.5007 534643.9417 13.6830 13.5227 PRESSURE: 21360 -34.5647 -13.2376 -33.199 71.9047 -18.7755 38.2577 0.864609 5.38326 67.3804 GPRESSURE: 21360 1.61204 -25.7143 -63.4104 93.0098 4.36814 80.3765 -16.582 -8.13894 124.467 PRESSAVG: 21360 -27.8769 30.9417 -66.4845 119.5 -28.5744 27.6926 -36.9305 -2.61038 28.3472 GPRESSAVG: 21360 -30.5809 34.1379 -57.4848 122.881 -26.891 24.0213 -37.8132 -0.308678 29.1197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21360 CPU: 56.3158, 0.00253965/step Wall: 56.3158, 0.00253964/step, 0.00016931 hours remaining, 208.171875 MB of memory in use. ENERGY: 21360 287.0771 873.7461 1657.1393 42.0745 -265102.3333 31599.0837 71.7999 0.0000 10501.9810 -220069.4318 91.0786 -230571.4127 -220036.8357 91.0318 4.6801 43.4823 534135.8286 -9.3681 -9.4508 PRESSURE: 21400 197.466 40.8479 16.0204 118.889 -85.3453 -45.479 35.4902 -51.4359 12.7777 GPRESSURE: 21400 260.337 38.3803 -50.488 176.605 -102.135 -4.00334 106.102 -38.7991 78.0635 PRESSAVG: 21400 -38.2452 10.7263 -98.9524 88.4579 -19.4096 2.76257 -71.8984 -13.0512 52.6139 GPRESSAVG: 21400 -38.1821 9.81161 -107.45 91.9828 -17.7033 9.32126 -65.5585 -18.5039 50.7613 TIMING: 21400 CPU: 56.4173, 0.00253954/step Wall: 56.4173, 0.00253954/step, 0.000141086 hours remaining, 208.171875 MB of memory in use. ENERGY: 21400 273.7278 869.0057 1656.6071 38.0559 -265073.9582 31621.5908 68.7070 0.0000 10492.9148 -220053.3491 91.0000 -230546.2639 -220020.4345 91.2059 41.6327 78.7553 534009.6810 -1.6803 -1.7080 PRESSURE: 21440 -108.944 -38.5912 -134.014 41.4688 43.3441 -83.2743 -96.8145 -55.4763 53.413 GPRESSURE: 21440 -75.4186 23.2305 -162.592 -26.1866 72.4172 -75.0147 -142.026 -58.1147 116.638 PRESSAVG: 21440 -6.65576 9.22117 -75.8973 97.1241 -49.2887 -71.0028 -38.8192 -58.9437 77.1674 GPRESSAVG: 21440 -6.44046 10.1005 -78.9445 98.7536 -48.9047 -70.2711 -36.9192 -54.2274 76.6084 TIMING: 21440 CPU: 56.5191, 0.0025451/step Wall: 56.5191, 0.0025451/step, 0.000113116 hours remaining, 208.171875 MB of memory in use. ENERGY: 21440 273.4207 863.2184 1666.1057 37.0011 -265037.5652 31595.1236 64.4251 0.0000 10504.0737 -220034.1969 91.0968 -230538.2707 -220002.6746 91.2183 -4.0622 37.8789 533810.6196 7.0743 7.0877 PRESSURE: 21480 -20.3383 -9.63541 -2.65233 -6.27352 13.5316 68.9636 -20.4995 97.203 13.8784 GPRESSURE: 21480 26.925 15.4173 -24.3803 19.068 29.8291 14.4375 -43.9164 116.786 63.9283 PRESSAVG: 21480 -51.6803 -67.2496 -116.309 -27.6088 1.3416 60.7824 -110.606 88.1606 54.9598 GPRESSAVG: 21480 -52.6696 -67.8396 -117.167 -32.7996 3.35098 63.0426 -110.896 88.175 54.1751 TIMING: 21480 CPU: 56.6209, 0.0025428/step Wall: 56.6209, 0.0025428/step, 8.476e-05 hours remaining, 208.171875 MB of memory in use. ENERGY: 21480 283.7354 883.0476 1658.5825 40.9530 -264992.9918 31550.7044 62.7578 0.0000 10470.1499 -220043.0612 90.8026 -230513.2111 -220011.4958 91.1652 2.3572 40.2275 534104.0017 1.5404 1.6188 PRESSURE: 21520 -35.4705 13.5037 -212.941 7.66829 -52.1764 30.7313 -304.891 32.9101 -88.8702 GPRESSURE: 21520 -10.6014 56.046 -197.967 -17.3657 -15.8021 31.4906 -290.906 33.5281 -20.9484 PRESSAVG: 21520 -6.41536 3.96357 -99.04 -4.12093 -5.94624 0.421168 -149.222 17.5683 53.5856 GPRESSAVG: 21520 -4.3066 4.60144 -98.2467 -2.03128 -11.7901 0.569868 -147.546 16.256 57.4805 TIMING: 21520 CPU: 56.7218, 0.00252352/step Wall: 56.7218, 0.00252352/step, 5.60783e-05 hours remaining, 208.171875 MB of memory in use. ENERGY: 21520 257.9402 892.5804 1650.4506 40.7040 -264939.5299 31493.3099 67.0069 0.0000 10498.7931 -220038.7449 91.0510 -230537.5380 -220004.6492 91.1555 -58.8391 -15.7840 534016.8475 13.7413 13.7946 PRESSURE: 21560 -27.1071 -93.7883 -56.7445 -75.4338 -28.4503 104.242 -153.319 109.531 -48.5832 GPRESSURE: 21560 -11.4024 -86.1606 -89.8632 -84.0263 27.5008 104.254 -149.966 106.911 3.55771 PRESSAVG: 21560 -0.495968 -29.5236 -142.724 -35.4851 -14.8167 3.02383 -245.941 2.34172 -27.0754 GPRESSAVG: 21560 -4.90728 -29.318 -138.212 -36.5383 -9.43915 -2.34894 -250.272 6.05508 -27.583 TIMING: 21560 CPU: 56.8232, 0.00253406/step Wall: 56.8232, 0.00253406/step, 2.81562e-05 hours remaining, 208.171875 MB of memory in use. ENERGY: 21560 263.3104 896.2607 1645.6783 42.6903 -264904.1717 31438.5267 71.9004 0.0000 10513.9736 -220031.8314 91.1826 -230545.8050 -219999.3871 91.1707 -34.7135 6.5521 534308.9751 -14.1294 -13.9765 PRESSURE: 21600 -32.7809 72.161 -107.73 175.974 -151.656 -96.4466 -145.415 -71.1753 -90.9477 GPRESSURE: 21600 15.957 61.3091 -81.8666 170.192 -133.14 -119.78 -186.235 -53.1777 -34.6522 PRESSAVG: 21600 -15.2007 41.7827 -110.817 101.912 64.0972 -2.18494 -189.971 16.5393 -29.9348 GPRESSAVG: 21600 -11.3496 36.8957 -111.399 104.29 63.0469 0.600638 -186.806 13.3538 -33.3441 TIMING: 21600 CPU: 56.9249, 0.0025428/step Wall: 56.9249, 0.0025428/step, 0 hours remaining, 208.171875 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: 21600 291.3429 875.2242 1655.9258 42.6339 -264916.2128 31438.4425 71.6222 0.0000 10551.4933 -219989.5279 91.5080 -230541.0213 -219958.9715 91.3547 -91.7950 -50.6116 534285.8343 6.3205 6.1177 TCL: Setting parameter langevintemp to 95 TCL: Setting parameter langevinpistontemp to 95 TCL: Running for 600 steps PRESSURE: 21600 -30.5332 71.017 -106.256 174.83 -151.056 -96.5806 -143.942 -71.3094 -92.1366 GPRESSURE: 21600 15.5332 61.0428 -81.8603 169.926 -133.252 -119.723 -186.229 -53.1204 -34.6756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21600 291.3429 875.2242 1655.9258 42.6339 -264916.2126 31438.4425 71.6222 0.0000 10551.1683 -219989.8527 91.5052 -230541.0210 -219957.6255 91.5052 -91.2421 -50.7981 534285.8343 -91.2421 -50.7981 PRESSURE: 21640 -9.12485 53.9592 -102.622 155.967 30.3106 -29.6413 -30.7603 4.74111 101.238 GPRESSURE: 21640 52.2386 63.8775 -100.952 170.859 62.4286 -13.1298 -39.1896 30.9114 128.624 PRESSAVG: 21640 26.3214 -11.9041 -93.6018 102.668 -99.271 -6.42934 -78.2551 25.8291 19.023 GPRESSAVG: 21640 25.653 -12.5836 -88.0439 99.6902 -100.836 -4.48809 -81.3404 25.4606 21.0356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21640 CPU: 57.0325, 0.0025441/step Wall: 57.0325, 0.0025441/step, 0.000395748 hours remaining, 208.171875 MB of memory in use. ENERGY: 21640 276.3721 873.0236 1651.8622 38.5071 -264858.1091 31484.4920 69.7133 0.0000 10477.2351 -219986.9036 90.8640 -230464.1387 -219953.1731 91.4589 40.8081 81.0970 533760.0606 -17.9755 -18.0491 PRESSURE: 21680 -122.513 -59.7911 -174.706 10.4969 -76.7831 75.7352 -34.0068 78.7554 88.2428 GPRESSURE: 21680 -68.9755 -53.1373 -140.687 16.5687 -54.7054 93.2712 -82.2094 54.6915 132.471 PRESSAVG: 21680 1.31505 9.69133 -136.5 102.897 0.546867 42.317 -19.9218 62.9634 -13.4176 GPRESSAVG: 21680 3.84431 11.7204 -142.699 102.538 0.982665 45.5103 -21.4914 62.1577 -16.6823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21680 CPU: 57.1345, 0.00255071/step Wall: 57.1345, 0.00255071/step, 0.000368435 hours remaining, 208.171875 MB of memory in use. ENERGY: 21680 283.3641 884.7449 1644.4526 38.4484 -264929.8460 31488.5691 74.3466 0.0000 10565.5683 -219950.3520 91.6301 -230515.9202 -219917.4483 91.2691 -37.0177 2.9300 533473.3517 -3.8519 -3.9518 PRESSURE: 21720 130.49 -35.9075 -31.1616 12.1587 86.251 -11.0655 116.747 -60.6993 69.6715 GPRESSURE: 21720 202.552 6.9448 -32.1061 12.8269 114.536 -38.1046 151.638 -50.9015 96.0504 PRESSAVG: 21720 -29.2476 -85.3461 -94.342 -30.2398 -21.5888 66.8766 52.1818 41.751 61.43 GPRESSAVG: 21720 -28.4063 -84.6657 -98.636 -31.9976 -21.1653 66.2897 58.8228 43.1059 61.4246 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21720 CPU: 57.2359, 0.00253619/step Wall: 57.2359, 0.00253619/step, 0.000338159 hours remaining, 208.171875 MB of memory in use. ENERGY: 21720 274.5391 852.4993 1660.7651 37.4944 -265171.6428 31725.5855 70.2440 0.0000 10617.2740 -219933.2413 92.0785 -230550.5153 -219898.6581 91.6896 95.4708 137.7128 533447.2158 3.5312 3.9510 PRESSURE: 21760 -0.665838 -10.5071 -285.24 40.6675 180.031 48.4192 -183.16 -2.92729 143.55 GPRESSURE: 21760 57.8271 -7.45635 -299.124 82.5054 215.603 11.9348 -155.259 3.68993 173.749 PRESSAVG: 21760 -50.9931 4.63602 -163.741 48.238 34.5241 66.48 -34.8944 10.6857 -2.62461 GPRESSAVG: 21760 -50.2983 3.69572 -163.011 57.49 33.7747 58.1827 -34.0472 14.7161 -2.92786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21760 CPU: 57.3376, 0.00254222/step Wall: 57.3376, 0.00254222/step, 0.000310716 hours remaining, 208.171875 MB of memory in use. ENERGY: 21760 277.6246 876.7216 1664.7399 43.6439 -265108.2499 31761.5868 64.5199 0.0000 10514.3115 -219905.1016 91.1856 -230419.4132 -219873.5721 91.6984 107.6384 149.0597 533652.4929 -6.3646 -6.4838 PRESSURE: 21800 224.214 -17.6771 -124.556 80.5816 -8.52901 68.099 -39.9525 39.8105 197.699 GPRESSURE: 21800 244.829 -22.986 -146.309 103.763 39.2006 113.81 -37.2738 17.2492 245.369 PRESSAVG: 21800 -30.8527 -16.2592 -127.452 66.2412 22.695 79.9948 -29.6212 42.6293 40.9943 GPRESSAVG: 21800 -34.0105 -13.791 -127.391 59.0935 23.4803 83.4158 -28.4934 40.2312 43.8965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21800 CPU: 57.4393, 0.00254164/step Wall: 57.4393, 0.00254164/step, 0.000282404 hours remaining, 208.171875 MB of memory in use. ENERGY: 21800 275.8173 887.4457 1657.0873 39.5682 -265102.4048 31695.8182 66.8397 0.0000 10581.6264 -219898.2021 91.7694 -230479.8285 -219865.0576 91.5637 137.7946 176.4662 533765.7334 10.9456 11.1221 PRESSURE: 21840 -236.006 -47.3068 -134.979 27.0973 116.047 123.157 -165.129 98.0383 -47.4536 GPRESSURE: 21840 -186.958 -55.001 -160.695 61.195 152.265 134.478 -188.34 113.604 -14.8466 PRESSAVG: 21840 3.22454 -32.1798 -158.48 59.274 -5.04377 40.5106 -135.804 12.33 12.9923 GPRESSAVG: 21840 2.4889 -32.3993 -158.387 58.0303 -1.87672 43.7125 -142.732 12.2627 10.3484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21840 CPU: 57.5412, 0.00254687/step Wall: 57.5412, 0.00254686/step, 0.000254686 hours remaining, 208.171875 MB of memory in use. ENERGY: 21840 286.1269 878.9800 1652.6163 39.8792 -264758.7862 31344.6898 68.0701 0.0000 10584.0889 -219904.3350 91.7907 -230488.4239 -219871.1102 91.6370 -55.8043 -16.5131 534228.9189 3.7243 3.6535 PRESSURE: 21880 27.6101 -10.0485 -50.0923 44.4084 63.5511 -44.5792 -105.535 -70.6567 97.8981 GPRESSURE: 21880 89.9767 -35.6195 -37.6641 -9.75018 73.1441 -59.9024 -113.508 -101.587 147.023 PRESSAVG: 21880 -125.674 4.45086 -125.258 62.4132 16.7214 27.3633 -178.345 2.84579 111.206 GPRESSAVG: 21880 -127.034 3.79635 -121.659 66.8315 15.4178 29.502 -180.523 0.779413 112.917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21880 CPU: 57.6428, 0.00254196/step Wall: 57.6428, 0.00254196/step, 0.000225952 hours remaining, 208.171875 MB of memory in use. ENERGY: 21880 286.7575 890.0687 1649.5540 39.3200 -264937.7711 31522.3404 70.4026 0.0000 10634.2977 -219845.0302 92.2261 -230479.3278 -219812.4521 92.0897 63.0198 103.3812 533883.0474 0.7510 0.4337 PRESSURE: 21920 -117.515 19.1622 -107.773 63.0428 -218.735 75.0341 -180.12 64.3561 -19.4176 GPRESSURE: 21920 -63.0096 -0.16786 -132.894 81.1234 -176.782 46.4605 -193.867 110.397 11.0856 PRESSAVG: 21920 8.33098 -22.6642 -50.45 36.9704 0.0687818 129.801 -109.304 106.824 28.7634 GPRESSAVG: 21920 11.7483 -22.373 -53.4347 33.7748 -1.31242 131.977 -108.354 109.944 26.6407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21920 CPU: 57.7441, 0.00253054/step Wall: 57.7441, 0.00253055/step, 0.00019682 hours remaining, 208.171875 MB of memory in use. ENERGY: 21920 286.0091 889.7006 1658.5893 46.6543 -264706.4013 31320.3085 73.5392 0.0000 10600.3823 -219831.2180 91.9320 -230431.6003 -219797.8762 92.3015 -118.5560 -76.2353 534219.7524 12.3877 12.3588 PRESSURE: 21960 180.448 124.548 4.25319 165.684 76.3567 201.728 -82.4208 210.165 150.048 GPRESSURE: 21960 231.528 120.542 -7.04435 157.528 112.704 199.876 -60.6089 188.826 179.331 PRESSAVG: 21960 -37.5101 39.9286 -95.0743 77.9856 -1.10602 108.778 -177.21 114.388 32.3013 GPRESSAVG: 21960 -37.1106 39.6765 -94.1154 73.3563 -4.47255 107.966 -172.958 109.638 35.6308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21960 CPU: 57.8465, 0.00256092/step Wall: 57.8465, 0.00256091/step, 0.000170728 hours remaining, 208.171875 MB of memory in use. ENERGY: 21960 281.0855 885.8336 1657.5880 37.4185 -265050.6466 31606.7644 72.0333 0.0000 10699.7763 -219810.1470 92.7940 -230509.9233 -219776.3491 92.1039 135.6176 174.5211 533775.7819 -2.1049 -1.9841 PRESSURE: 22000 -82.2707 -134.911 -114.18 -112.708 -162.411 79.9172 -186.976 83.8972 -101.699 GPRESSURE: 22000 -9.27074 -139.812 -64.0828 -81.3991 -138.168 32.001 -205.267 153.075 -70.721 PRESSAVG: 22000 -60.038 3.27542 6.70445 43.4191 -22.2927 45.865 -79.9165 51.6871 74.8009 GPRESSAVG: 22000 -58.6321 0.809053 3.16154 45.5482 -20.8555 43.0413 -77.2304 56.2091 72.0139 TIMING: 22000 CPU: 57.9499, 0.00258535/step Wall: 57.9499, 0.00258535/step, 0.00014363 hours remaining, 208.171875 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: 22000 290.7217 898.0488 1654.7698 41.2095 -264711.1877 31381.2734 68.3105 0.0000 10601.0596 -219775.7944 91.9379 -230376.8540 -219744.4979 92.2904 -115.4605 -72.7200 534290.3824 -2.5099 -2.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22040 -12.6469 117.647 -46.8156 147.851 -111.728 5.65406 -93.464 -1.44118 94.5494 GPRESSURE: 22040 14.8767 81.7046 -3.45082 190.612 -34.4423 -2.11265 -118.877 25.4032 119.138 PRESSAVG: 22040 13.263 5.75863 -20.5632 28.8733 -38.1063 66.4086 -83.1103 58.5431 23.5057 GPRESSAVG: 22040 14.3914 1.97239 -15.3058 33.3875 -38.1727 62.6429 -91.247 61.6032 22.3213 TIMING: 22040 CPU: 58.0838, 0.00334788/step Wall: 58.0838, 0.00334788/step, 0.000148795 hours remaining, 208.296875 MB of memory in use. ENERGY: 22040 293.5982 892.0984 1646.7220 40.6545 -264879.6805 31521.4475 69.6482 0.0000 10655.4433 -219760.0684 92.4095 -230415.5117 -219729.0884 92.2656 -9.9418 33.1907 533875.6760 -0.4459 -0.4867 PRESSURE: 22080 -194.841 -57.7948 -90.895 -5.87502 -145.503 5.97427 -123.611 37.5646 55.9936 GPRESSURE: 22080 -145.083 -99.9015 -102.249 -14.3237 -81.562 -77.0926 -117.17 59.9075 70.7593 PRESSAVG: 22080 -33.7802 -0.960192 -107.443 34.2474 -23.1176 20.3268 -149.721 35.3675 86.4494 GPRESSAVG: 22080 -36.4257 7.6655 -105.225 29.2282 -21.8447 16.6613 -148.839 42.672 87.4971 TIMING: 22080 CPU: 58.1859, 0.00255064/step Wall: 58.1859, 0.00255064/step, 8.50213e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 22080 290.5263 866.4776 1652.0554 41.8953 -264738.0158 31410.9217 67.5032 0.0000 10693.7467 -219714.8897 92.7417 -230408.6364 -219682.1838 92.3989 -94.7836 -51.9617 533934.8045 9.8506 9.7422 PRESSURE: 22120 -49.2244 8.95421 29.4776 147.495 -35.3968 -41.4236 36.3504 14.0265 55.2678 GPRESSURE: 22120 -18.4801 -4.84639 15.2929 132.601 29.1188 -57.8502 33.423 1.4384 77.0229 PRESSAVG: 22120 -41.3907 12.7282 -72.6267 103.897 -93.7856 -22.2061 -80.5676 27.9295 87.9739 GPRESSAVG: 22120 -41.6241 8.87509 -75.7778 110.489 -92.1727 -12.0319 -78.6076 15.7498 85.7029 TIMING: 22120 CPU: 58.2873, 0.00253601/step Wall: 58.2873, 0.00253601/step, 5.63558e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 22120 275.5071 893.6034 1654.3928 42.1466 -264662.3299 31369.2993 67.7006 0.0000 10669.3075 -219690.3724 92.5298 -230359.6799 -219654.9749 92.6415 -9.7844 29.2206 533977.1417 -15.7341 -16.0313 PRESSURE: 22160 -78.7014 -24.1437 -179.101 149.935 70.8977 -4.37938 -144.058 55.6816 239.644 GPRESSURE: 22160 -19.756 -73.8188 -212.975 159.059 144.403 -39.9409 -96.0175 51.585 230.326 PRESSAVG: 22160 -86.478 -32.1043 -106.651 135.109 -23.2137 -7.33445 -87.6325 47.7541 114.29 GPRESSAVG: 22160 -86.6575 -28.0259 -108.163 129.731 -23.2544 -10.2212 -86.517 48.4563 114.358 TIMING: 22160 CPU: 58.3889, 0.00254003/step Wall: 58.3889, 0.00254003/step, 2.82226e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 22160 271.8337 887.5893 1645.4238 43.2231 -264952.2586 31593.3165 70.7894 0.0000 10732.9621 -219707.1208 93.0818 -230440.0829 -219672.1456 92.5502 77.2802 118.3243 533625.4701 1.5327 1.4820 PRESSURE: 22200 -118.129 -110.281 -198.621 49.539 -74.2192 -106.533 -161.717 -36.6732 56.7173 GPRESSURE: 22200 -65.5794 -131.247 -218.051 63.8163 -49.5946 -78.7312 -146.537 -57.3485 99.3621 PRESSAVG: 22200 -33.9521 -45.8404 -105.865 129.849 -8.96534 -11.646 -69.4195 53.6835 86.4124 GPRESSAVG: 22200 -36.7865 -47.7506 -103.711 130.259 -9.28014 -17.3074 -67.1292 55.4742 89.7165 TIMING: 22200 CPU: 58.4902, 0.00253195/step Wall: 58.4902, 0.00253195/step, 0 hours remaining, 208.296875 MB of memory in use. ENERGY: 22200 283.4044 887.4348 1653.3001 45.2306 -264629.1369 31298.8322 73.4478 0.0000 10673.0514 -219714.4356 92.5622 -230387.4869 -219680.7641 92.6831 -45.2103 -5.2706 533627.0620 14.4983 14.5500 TCL: Setting parameter langevintemp to 96 TCL: Setting parameter langevinpistontemp to 96 TCL: Running for 600 steps PRESSURE: 22200 -119.248 -109.156 -197.931 50.6637 -78.6079 -107.549 -161.027 -37.6888 57.4851 GPRESSURE: 22200 -65.7214 -131.256 -217.99 63.8066 -49.652 -78.8888 -146.476 -57.5061 99.6703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 22200 283.4044 887.4348 1653.3001 45.2306 -264629.1371 31298.8322 73.4478 0.0000 10672.7289 -219714.7583 92.5594 -230387.4872 -219681.8685 92.5594 -46.7902 -5.2344 533627.0620 -46.7902 -5.2344 PRESSURE: 22240 -3.66677 -7.8508 -150.265 98.3246 -175.686 -63.5046 -126.806 1.19684 33.9843 GPRESSURE: 22240 42.0052 -16.269 -151.322 118.296 -135.065 -46.602 -75.2523 -42.2273 76.4663 PRESSAVG: 22240 44.3178 -36.2468 -153.072 103.23 -92.7382 -48.6714 -125.598 23.8923 20.4703 GPRESSAVG: 22240 51.9032 -36.8228 -150.177 101.343 -97.1365 -43.0549 -129.414 23.6773 17.6977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22240 CPU: 58.5974, 0.00253678/step Wall: 58.5974, 0.00253679/step, 0.000394611 hours remaining, 208.296875 MB of memory in use. ENERGY: 22240 287.8657 889.9862 1642.0430 42.4627 -264725.4705 31378.5832 74.9900 0.0000 10730.9018 -219678.6378 93.0639 -230409.5396 -219642.2350 92.5885 -48.4560 -5.5311 533689.1335 -9.3167 -9.1785 PRESSURE: 22280 31.4967 -33.3968 -89.8879 28.4597 -96.5485 0.692271 -119.516 31.3045 -12.7708 GPRESSURE: 22280 46.163 -30.6221 -127.3 24.9096 -74.3974 -16.2516 -106.378 -21.4131 64.2554 PRESSAVG: 22280 -73.4404 -15.0893 -59.5145 69.6549 -34.4794 -79.6861 -59.7364 -29.5172 130.662 GPRESSAVG: 22280 -77.9302 -19.7021 -61.9692 75.4121 -34.6916 -84.1596 -57.0574 -29.2586 135.23 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22280 CPU: 58.6991, 0.0025422/step Wall: 58.6991, 0.0025422/step, 0.000367207 hours remaining, 208.296875 MB of memory in use. ENERGY: 22280 272.8220 889.3831 1658.9565 42.3046 -264739.2106 31460.3991 69.7049 0.0000 10687.9931 -219657.6473 92.6918 -230345.6404 -219626.1964 93.0336 -25.9409 12.0070 533856.0767 7.5807 7.5362 PRESSURE: 22320 -90.7477 0.177942 -122.25 -4.53235 -185.698 9.31274 -147.976 7.14796 -72.6051 GPRESSURE: 22320 -82.4414 61.5391 -85.1029 4.71191 -128.423 -17.7461 -155.144 22.0305 -9.37604 PRESSAVG: 22320 84.645 52.066 -123.503 79.5097 -128.259 56.6035 -153.32 68.7741 66.3748 GPRESSAVG: 22320 84.1166 55.3711 -117.982 78.5501 -127.02 55.3263 -155.404 66.6716 66.2593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22320 CPU: 58.8005, 0.00253424/step Wall: 58.8005, 0.00253424/step, 0.000337899 hours remaining, 208.296875 MB of memory in use. ENERGY: 22320 290.3203 892.2521 1652.5168 40.7823 -264712.9536 31404.5178 66.9640 0.0000 10715.1942 -219650.4059 92.9277 -230365.6001 -219617.9102 93.1662 -116.3502 -73.4135 533999.5078 7.5871 7.7854 PRESSURE: 22360 42.8467 -17.1403 -83.4161 -36.7559 -206.511 34.3859 -94.3412 13.2411 228.507 GPRESSURE: 22360 41.2909 -16.0308 -103.084 -64.8054 -147.253 55.4992 -88.2264 -1.03661 285.394 PRESSAVG: 22360 61.3163 24.6822 -103.519 3.82571 -92.8534 63.6273 -120.459 52.4489 53.9376 GPRESSAVG: 22360 59.5168 27.66 -109.569 2.84632 -91.911 67.8025 -122.298 51.2244 54.4017 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22360 CPU: 58.9025, 0.00255009/step Wall: 58.9025, 0.00255009/step, 0.000311677 hours remaining, 208.296875 MB of memory in use. ENERGY: 22360 274.5816 904.8433 1660.6057 42.2096 -264737.3387 31462.9208 71.3932 0.0000 10685.5695 -219635.2150 92.6708 -230320.7845 -219601.9445 93.0176 21.6141 59.8109 533911.0920 7.4668 7.3358 PRESSURE: 22400 52.5141 95.373 -89.8159 123.966 18.9693 186.203 -76.2629 174.47 -84.4798 GPRESSURE: 22400 97.9271 102.076 -44.9983 119.214 61.2895 260.817 -87.3084 143.787 -52.8551 PRESSAVG: 22400 -27.5659 11.3053 -72.7573 11.0068 -37.3473 68.8208 -78.1894 47.8117 41.8915 GPRESSAVG: 22400 -29.2334 13.5152 -69.9243 6.85851 -34.0323 64.9914 -76.5978 52.6121 40.49 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22400 CPU: 59.004, 0.00253807/step Wall: 59.004, 0.00253807/step, 0.000282007 hours remaining, 208.296875 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: 22400 269.7571 901.6348 1650.1290 42.4139 -264720.1800 31415.1299 67.8209 0.0000 10744.4209 -219628.8734 93.1812 -230373.2943 -219597.7714 92.9843 -4.3321 35.4538 534020.9948 -7.6739 -7.5919 PRESSURE: 22440 -250.823 68.8468 -83.9607 139.083 -191.633 66.4417 -57.8391 60.8504 -124.997 GPRESSURE: 22440 -212.698 28.1133 -69.1715 183.026 -168.856 93.6811 -71.0119 36.0892 -70.2819 PRESSAVG: 22440 2.00876 37.5846 -32.956 94.7299 -80.8945 125.088 0.22821 117.381 67.1751 GPRESSAVG: 22440 4.76323 35.3961 -38.8859 93.6278 -82.6532 130.591 0.156808 113.014 66.0537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22440 CPU: 59.1058, 0.00254622/step Wall: 59.1058, 0.00254622/step, 0.000254622 hours remaining, 208.296875 MB of memory in use. ENERGY: 22440 296.7829 894.6710 1634.0671 43.0512 -264538.3719 31260.1068 70.8352 0.0000 10718.0876 -219620.7701 92.9528 -230338.8578 -219587.6410 93.0536 -189.1510 -150.6119 534243.7080 -3.9035 -3.9454 PRESSURE: 22480 -142.641 -13.7546 -85.9991 52.1982 -137.176 91.9673 -69.9481 99.3377 63.159 GPRESSURE: 22480 -92.3565 -24.8548 -111.897 62.6699 -109.705 75.3235 -76.2821 128.21 100.263 PRESSAVG: 22480 -9.27926 29.5034 -95.2664 99.2224 -80.359 93.1027 -79.0873 97.746 91.063 GPRESSAVG: 22480 -11.6538 26.8587 -90.7353 103.196 -78.8473 90.8666 -80.914 97.5464 91.5291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22480 CPU: 59.2075, 0.00254238/step Wall: 59.2075, 0.00254238/step, 0.00022599 hours remaining, 208.296875 MB of memory in use. ENERGY: 22480 276.0424 882.9497 1663.2534 43.4679 -264605.3883 31368.3131 68.8300 0.0000 10691.3011 -219611.2308 92.7205 -230302.5319 -219578.0354 92.8477 -72.2192 -33.9327 534215.9880 0.4749 0.3426 PRESSURE: 22520 -90.423 47.7653 -62.6384 61.7201 -155.395 84.7898 -12.587 65.2992 88.2434 GPRESSURE: 22520 -31.2947 38.6961 -67.1389 81.9043 -99.8201 124.074 -25.1969 28.8131 96.348 PRESSAVG: 22520 -16.9649 13.0035 -143.289 49.9972 -100.144 114.515 -115.343 108.895 139.394 GPRESSAVG: 22520 -15.4811 13.4926 -145.677 49.6257 -101.01 120.318 -115.605 109.226 138.511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22520 CPU: 59.3095, 0.00255/step Wall: 59.3095, 0.00255/step, 0.000198334 hours remaining, 208.296875 MB of memory in use. ENERGY: 22520 284.5366 895.8926 1650.2012 40.7524 -264605.4260 31309.4527 67.4564 0.0000 10772.1943 -219584.9396 93.4221 -230357.1340 -219548.3992 93.2006 -52.5249 -11.5889 534503.9390 7.4285 7.3401 PRESSURE: 22560 -21.2836 37.348 -12.4629 55.1578 140.883 97.0322 23.1258 44.8089 -10.3617 GPRESSURE: 22560 15.7394 76.8001 15.7547 22.3148 140.703 70.0008 -2.90796 101.99 72.0955 PRESSAVG: 22560 -149.14 36.5159 -72.3903 57.9339 26.2319 77.6477 -22.1008 44.3556 52.4183 GPRESSAVG: 22560 -148.72 36.9784 -73.1288 60.0449 21.857 69.015 -20.0466 48.52 56.6188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22560 CPU: 59.4109, 0.00253396/step Wall: 59.4109, 0.00253396/step, 0.000168931 hours remaining, 208.296875 MB of memory in use. ENERGY: 22560 292.8681 889.1726 1651.7152 40.7952 -264781.8803 31456.7276 72.3472 0.0000 10823.6539 -219554.6004 93.8683 -230378.2543 -219520.1695 93.4952 36.4126 76.1793 534076.0723 -23.4967 -23.4147 PRESSURE: 22600 -201.912 17.932 -115.48 48.5907 -166.176 133.696 -116.796 99.7421 -159.633 GPRESSURE: 22600 -152.339 40.7647 -131.523 52.9114 -141.754 219.845 -96.6949 62.8941 -109.1 PRESSAVG: 22600 42.6439 24.0102 -59.8297 46.576 -50.5578 68.002 -41.4947 18.6957 14.9242 GPRESSAVG: 22600 44.0798 23.2921 -57.999 46.0431 -48.8856 75.0179 -42.444 15.1484 11.3696 TIMING: 22600 CPU: 59.5122, 0.00253245/step Wall: 59.5122, 0.00253245/step, 0.000140692 hours remaining, 208.296875 MB of memory in use. ENERGY: 22600 288.6969 883.5568 1649.8692 38.7872 -264443.8051 31208.9356 76.6624 0.0000 10745.8969 -219551.4001 93.1940 -230297.2970 -219518.3690 93.5099 -175.9068 -134.3978 534409.6934 2.3367 2.1879 PRESSURE: 22640 101.577 18.7473 -33.9935 96.9129 127.847 115.664 -52.6624 99.2376 127.794 GPRESSURE: 22640 127.136 31.9075 -31.5398 81.7534 175.394 153.383 -51.9971 83.4764 175.421 PRESSAVG: 22640 -15.3288 -20.0295 -106.855 30.1473 -7.72759 114.065 -120.954 92.9648 50.3726 GPRESSAVG: 22640 -19.6789 -12.9653 -104.446 26.5594 -6.32528 109.49 -121.215 96.3053 52.385 TIMING: 22640 CPU: 59.6136, 0.00253485/step Wall: 59.6136, 0.00253485/step, 0.00011266 hours remaining, 208.296875 MB of memory in use. ENERGY: 22640 287.5105 893.2180 1648.9577 41.4786 -264882.2446 31635.3028 74.1859 0.0000 10784.5625 -219517.0286 93.5293 -230301.5910 -219483.4422 93.6259 119.0728 159.3169 533811.1804 9.1054 8.7936 PRESSURE: 22680 6.34276 -32.6692 -39.0458 65.9631 -234.461 157.891 -50.6883 152.502 -91.2488 GPRESSURE: 22680 35.7883 -16.96 -32.3359 117.564 -202.52 186.942 -58.4181 92.1522 -33.2173 PRESSAVG: 22680 -13.4615 30.7017 -10.8654 128.291 -50.4974 85.189 -30.6101 70.5592 3.75799 GPRESSAVG: 22680 -11.9776 26.899 -13.4605 128.991 -51.1049 87.3583 -28.5877 66.8693 2.53558 TIMING: 22680 CPU: 59.7149, 0.00253385/step Wall: 59.7149, 0.00253385/step, 8.44616e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 22680 287.7137 893.8122 1651.0021 39.0225 -264507.6948 31284.5765 72.4048 0.0000 10781.3695 -219497.7935 93.5016 -230279.1630 -219464.1331 93.5979 -106.4556 -66.6497 534143.8301 -20.0670 -20.1823 PRESSURE: 22720 -161.671 -119.254 -81.3946 -74.3477 -290.086 107.192 -64.9268 104.938 -200.872 GPRESSURE: 22720 -103.171 -80.1254 -113.417 -99.7024 -250.278 73.8792 -72.4161 153.417 -174.852 PRESSAVG: 22720 22.474 -27.2861 -61.6334 54.1219 -47.0553 149.273 -58.0639 156.854 8.2222 GPRESSAVG: 22720 25.4193 -30.7593 -65.0548 57.633 -48.0897 149.564 -55.7605 156.829 7.08461 TIMING: 22720 CPU: 59.8165, 0.00253919/step Wall: 59.8165, 0.00253918/step, 5.64263e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 22720 297.5433 921.8497 1651.1976 39.1610 -264451.6667 31175.5958 72.0987 0.0000 10791.2418 -219502.9787 93.5872 -230294.2205 -219472.1281 93.6035 -217.5428 -176.1005 534229.3149 -5.4530 -5.1953 PRESSURE: 22760 -30.6082 -59.2967 -131.692 -45.8131 66.2185 8.12041 -128.038 -15.1363 19.3811 GPRESSURE: 22760 -19.8948 -64.0852 -138.874 -42.4409 133.758 49.8496 -156.684 8.41301 65.1794 PRESSAVG: 22760 7.7008 -25.5095 -99.763 -5.48033 -54.5373 59.2071 -81.0942 39.1282 43.8138 GPRESSAVG: 22760 7.73191 -19.4948 -97.7458 -12.1175 -54.7684 60.0698 -86.2445 39.0192 43.5277 TIMING: 22760 CPU: 59.9179, 0.00253408/step Wall: 59.9179, 0.00253408/step, 2.81564e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 22760 270.4519 889.4875 1655.6391 40.1467 -264553.8461 31373.0848 69.3533 0.0000 10754.1335 -219501.5492 93.2654 -230255.6828 -219466.3346 93.7257 18.3305 59.6810 533801.0838 -1.0076 -1.1696 PRESSURE: 22800 23.3262 4.59469 -84.6378 -1.15621 -31.8391 -3.95932 -114.311 -8.5307 69.4703 GPRESSURE: 22800 77.2871 3.47826 -84.1921 13.7826 8.33843 25.6918 -94.7928 2.48924 106.178 PRESSAVG: 22800 -68.427 -39.1583 -132.339 -34.3496 25.9778 32.2492 -149.179 19.5687 81.2765 GPRESSAVG: 22800 -70.7436 -45.2693 -127.201 -26.754 28.2333 25.4852 -148.969 19.5562 81.6658 TIMING: 22800 CPU: 60.0199, 0.00254987/step Wall: 60.0199, 0.00254987/step, 0 hours remaining, 208.296875 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: 22800 272.2319 893.4477 1661.6385 47.5526 -264743.3398 31542.5964 70.2809 0.0000 10765.1404 -219490.4515 93.3609 -230255.5918 -219457.0994 93.6104 20.3191 63.9344 533754.8854 12.9425 13.0518 TCL: Setting parameter langevintemp to 97 TCL: Setting parameter langevinpistontemp to 97 TCL: Running for 600 steps PRESSURE: 22800 23.2467 3.22744 -85.7636 -2.52329 -30.1351 -3.60121 -115.437 -8.17247 69.9413 GPRESSURE: 22800 76.9319 3.22465 -84.3949 13.5291 8.67688 25.7299 -94.9956 2.52751 106.141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22800 272.2319 893.4477 1661.6385 47.5526 -264743.3398 31542.5964 70.2809 0.0000 10764.8091 -219490.7827 93.3580 -230255.5918 -219457.6578 93.3580 21.0176 63.9165 533754.8854 21.0176 63.9165 PRESSURE: 22840 -127.892 -45.3773 -156.154 -64.6009 -70.958 73.7878 -165.996 76.5876 2.83788 GPRESSURE: 22840 -73.4858 -15.5304 -138.502 -61.1344 -16.5112 67.3545 -145.398 52.5612 12.5311 PRESSAVG: 22840 5.7693 -50.4743 -120.127 -60.9879 -69.5405 43.4094 -147.568 38.5936 38.1182 GPRESSAVG: 22840 7.64065 -50.5428 -121.127 -63.5157 -69.1341 55.1355 -147.546 32.5352 35.671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22840 CPU: 60.1278, 0.00255633/step Wall: 60.1278, 0.00255633/step, 0.000397652 hours remaining, 208.296875 MB of memory in use. ENERGY: 22840 291.6047 912.8073 1648.8675 43.5341 -264639.5711 31347.9921 69.7977 0.0000 10818.6744 -219506.2934 93.8252 -230324.9678 -219473.0680 93.6408 -65.3372 -25.8220 533890.6903 -8.5510 -8.6075 PRESSURE: 22880 91.4517 77.43 -182.713 94.5515 48.9771 -163.242 -153.007 -110.855 123.906 GPRESSURE: 22880 151.445 89.3652 -157.162 57.2232 64.6138 -148.209 -163.958 -113.772 176.601 PRESSAVG: 22880 35.5646 41.2536 -133.45 34.8812 -55.557 -48.1706 -121.086 -17.3405 69.1645 GPRESSAVG: 22880 34.0363 40.6045 -136.304 29.1415 -54.3107 -57.0469 -117.724 -8.78746 70.4326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22880 CPU: 60.2295, 0.00254119/step Wall: 60.2295, 0.00254119/step, 0.00036706 hours remaining, 208.296875 MB of memory in use. ENERGY: 22880 286.3453 896.2929 1650.0195 38.8900 -264861.0207 31552.8819 70.0207 0.0000 10877.6449 -219488.9254 94.3366 -230366.5704 -219453.4807 93.9083 88.1115 130.8868 533748.3458 16.3907 16.7194 PRESSURE: 22920 75.7428 95.7061 -82.8509 153.83 82.9324 -20.0006 -94.6637 53.5949 152.222 GPRESSURE: 22920 113.789 90.4067 -82.5012 173.493 121.949 -13.3118 -126.615 42.8792 201.378 PRESSAVG: 22920 -0.566049 51.9454 -144.614 94.0112 -56.4696 -37.9622 -134.48 28.2389 31.5823 GPRESSAVG: 22920 -1.9669 51.8087 -147.847 98.0974 -57.2527 -35.9763 -131.786 23.1002 33.249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22920 CPU: 60.3313, 0.00254661/step Wall: 60.3313, 0.00254661/step, 0.000339548 hours remaining, 208.296875 MB of memory in use. ENERGY: 22920 279.7804 889.6704 1658.2023 44.6630 -264859.5373 31583.7599 74.3605 0.0000 10817.7448 -219511.3560 93.8171 -230329.1009 -219477.5328 94.0424 103.6325 145.7053 533939.0029 -8.4845 -8.6569 PRESSURE: 22960 -153.909 25.5682 -41.6377 31.3888 -130.078 142.581 -66.5787 217.257 63.6015 GPRESSURE: 22960 -97.4704 96.2465 -84.4892 65.2408 -89.6664 157.43 -57.8673 268.961 89.3596 PRESSAVG: 22960 -29.6553 81.1915 -45.9345 116.758 -58.1279 -19.3163 -59.2355 57.4505 117.836 GPRESSAVG: 22960 -26.4733 83.7343 -44.8031 115.227 -55.4188 -21.3321 -60.9669 63.8905 112.799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22960 CPU: 60.433, 0.00254119/step Wall: 60.433, 0.00254119/step, 0.000310589 hours remaining, 208.296875 MB of memory in use. ENERGY: 22960 293.5724 900.1419 1653.3990 42.2277 -264677.0146 31410.3334 73.5541 0.0000 10805.8426 -219497.9434 93.7139 -230303.7860 -219461.1262 93.8896 -73.4617 -32.5924 534431.8220 10.0176 10.3023 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES PRESSURE: 23000 -93.8399 2.51276 -104.054 -36.0623 -147.897 8.56028 -103.287 46.6821 -12.8886 GPRESSURE: 23000 -66.2795 -19.2218 -40.1913 -33.5887 -86.06 6.88495 -150.816 8.34906 24.4246 PRESSAVG: 23000 -5.93128 -10.8942 -93.5391 -34.3636 -15.1723 106.515 -109.509 163.915 18.7139 GPRESSAVG: 23000 -7.19033 -12.6547 -93.2887 -32.9951 -17.2757 104.634 -111.466 164.631 22.3014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23000 CPU: 60.5621, 0.00322727/step Wall: 60.5621, 0.00322727/step, 0.000358586 hours remaining, 208.296875 MB of memory in use. ENERGY: 23000 302.4132 886.6791 1649.4843 45.6945 -264595.9011 31308.3729 71.3350 0.0000 10827.6452 -219504.2769 93.9030 -230331.9222 -219469.0022 93.7184 -84.8753 -42.6383 534140.7551 -0.7966 -0.7215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23040 111.972 39.0589 -35.6829 28.4994 101.194 87.2199 -49.5127 96.0035 110.066 GPRESSURE: 23040 150.828 12.0829 21.9157 40.3609 147.669 47.8416 -67.3191 145.168 149.542 PRESSAVG: 23040 -34.1015 -5.5177 -33.5109 -31.9473 -69.5026 -15.0538 -36.2863 9.41378 67.204 GPRESSAVG: 23040 -36.1482 -1.474 -39.223 -33.5564 -68.4182 -11.3205 -38.4449 10.0023 68.7925 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23040 CPU: 60.6691, 0.00267514/step Wall: 60.6691, 0.00267514/step, 0.000267514 hours remaining, 208.296875 MB of memory in use. ENERGY: 23040 279.7234 916.1281 1646.2603 41.9988 -264804.9832 31534.0724 72.9465 0.0000 10803.9197 -219509.9339 93.6972 -230313.8536 -219477.0181 93.6380 107.7439 149.3463 533841.8782 -12.1334 -11.9246 PRESSURE: 23080 104.276 -31.7662 -122.687 11.0767 -287.356 15.141 -121.058 -16.5859 -3.45996 GPRESSURE: 23080 142.66 12.9812 -115.832 -27.0789 -233.72 6.55203 -83.2694 -63.4931 19.4334 PRESSAVG: 23080 53.9816 -17.1703 -83.3846 -1.23112 -49.4581 52.8913 -87.5696 40.0824 62.715 GPRESSAVG: 23080 56.0167 -14.14 -78.0109 -4.1366 -50.945 56.8654 -83.699 31.4467 62.5082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23080 CPU: 60.7704, 0.00253385/step Wall: 60.7704, 0.00253385/step, 0.000225231 hours remaining, 208.296875 MB of memory in use. ENERGY: 23080 283.4735 914.6899 1637.6736 42.5346 -264619.8519 31372.4121 69.1202 0.0000 10786.6112 -219513.3368 93.5471 -230299.9480 -219479.1623 93.8560 -62.1799 -23.8755 534260.5347 22.4128 22.5267 PRESSURE: 23120 54.9472 -64.4359 -203.531 41.7865 38.1236 28.1357 -164.895 5.4959 89.2241 GPRESSURE: 23120 69.1583 -81.3908 -180.613 63.6512 61.9147 36.7319 -172.674 -31.2313 170.353 PRESSAVG: 23120 83.9092 -13.869 -94.3878 70.2485 -120.153 115.933 -75.1965 81.9582 0.110712 GPRESSAVG: 23120 84.1162 -21.8627 -94.2656 74.77 -121.382 117.626 -76.7707 90.4719 0.476796 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23120 CPU: 60.8723, 0.0025462/step Wall: 60.8723, 0.0025462/step, 0.000198038 hours remaining, 208.296875 MB of memory in use. ENERGY: 23120 281.0210 913.3731 1639.0090 42.5282 -264747.2973 31481.0893 68.2180 0.0000 10819.7896 -219502.2689 93.8348 -230322.0585 -219466.8227 94.0454 60.7650 100.4753 534139.2548 -12.0443 -12.2628 PRESSURE: 23160 -12.6707 -109.14 -179.431 19.7724 -262.556 102.348 -132.17 87.7535 31.8789 GPRESSURE: 23160 54.0167 -105.003 -125.765 -7.45422 -211.752 63.1589 -180.316 137.604 36.1897 PRESSAVG: 23160 9.88521 -22.8638 -104.051 92.0853 -91.8024 83.6592 -58.4939 65.984 83.4815 GPRESSAVG: 23160 9.18935 -17.3113 -103.206 85.5743 -91.316 76.5907 -62.4685 70.7281 84.2611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23160 CPU: 60.9735, 0.00253061/step Wall: 60.9735, 0.00253061/step, 0.000168707 hours remaining, 208.296875 MB of memory in use. ENERGY: 23160 284.1450 912.2145 1643.9735 39.4188 -264527.0539 31317.3333 69.4352 0.0000 10791.3963 -219469.1372 93.5886 -230260.5335 -219435.0383 94.0897 -81.1161 -40.5151 534492.6251 0.5214 0.7115 PRESSURE: 23200 -54.5681 28.7621 -36.4693 87.4068 53.8062 -53.8674 22.1756 -98.0568 -108.471 GPRESSURE: 23200 -18.0169 3.08223 -64.0503 67.6638 83.3907 -11.7823 -1.73881 -125.221 -46.764 PRESSAVG: 23200 49.4206 11.1606 -83.4439 113.585 -2.42998 36.297 -33.3957 7.83964 -41.2178 GPRESSAVG: 23200 50.2755 6.60712 -83.5506 119.608 -1.43512 39.6648 -29.592 1.81895 -43.165 TIMING: 23200 CPU: 61.0748, 0.00253289/step Wall: 61.0748, 0.00253289/step, 0.000140716 hours remaining, 208.296875 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: 23200 271.8764 913.8181 1652.9396 36.0808 -264527.9639 31297.8466 69.9562 0.0000 10810.9882 -219474.4580 93.7585 -230285.4462 -219442.4744 93.9174 -36.4110 6.2033 534384.1399 1.9243 1.8918 PRESSURE: 23240 -18.7939 -3.87575 -129.664 46.8217 126.472 86.2329 -111.781 19.6191 98.3699 GPRESSURE: 23240 21.3702 -18.0463 -135.358 5.28292 152.636 64.2123 -151.153 47.8744 155.169 PRESSAVG: 23240 -54.8871 42.4626 -70.0319 88.9049 24.4557 110.467 -26.9239 53.7993 37.265 GPRESSAVG: 23240 -54.1978 39.1413 -63.6885 90.8936 24.441 106.409 -37.2696 54.3155 36.7843 TIMING: 23240 CPU: 61.1765, 0.0025416/step Wall: 61.1765, 0.0025416/step, 0.00011296 hours remaining, 208.296875 MB of memory in use. ENERGY: 23240 284.8958 910.1178 1646.8434 39.3182 -264869.9581 31543.8331 70.3093 0.0000 10901.0064 -219473.6342 94.5392 -230374.6406 -219440.7755 93.8753 68.6826 109.7248 533914.4225 2.2779 2.3425 PRESSURE: 23280 -203.775 -2.24203 -22.6372 18.683 -329.181 53.8385 -43.7828 -27.9111 -217.6 GPRESSURE: 23280 -133.96 -13.9676 -29.5227 44.268 -328.443 36.1013 -41.8753 39.9301 -168.762 PRESSAVG: 23280 36.8796 -49.9856 -42.6486 -8.57793 -2.94705 77.1602 -40.1767 3.34084 -1.12058 GPRESSAVG: 23280 37.4484 -43.0793 -42.1678 -14.0981 -2.88923 77.7821 -34.471 4.04388 -1.31525 TIMING: 23280 CPU: 61.2776, 0.00252694/step Wall: 61.2776, 0.00252694/step, 8.42313e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 23280 301.1996 884.5926 1651.7363 40.4220 -264433.8992 31165.9092 72.2924 0.0000 10840.8501 -219476.8970 94.0175 -230317.7471 -219444.8164 94.1576 -250.1853 -210.3884 534359.2811 10.9373 11.0813 PRESSURE: 23320 104.433 -5.87594 -25.9913 30.5577 -125.863 60.2221 -38.1959 1.70644 75.6597 GPRESSURE: 23320 124.877 -59.2048 -35.2615 33.6379 -76.4227 46.8529 -75.9826 -5.91728 128.953 PRESSAVG: 23320 3.49314 40.9291 -35.6059 63.8742 -58.6477 95.731 -57.6161 18.4085 42.1976 GPRESSAVG: 23320 -0.192242 39.7076 -40.8394 66.3705 -57.5189 99.1813 -58.1783 15.8523 44.9417 TIMING: 23320 CPU: 61.3789, 0.00253403/step Wall: 61.3789, 0.00253403/step, 5.63119e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 23320 283.5574 905.8687 1667.4378 47.5332 -264709.5964 31421.0938 70.3177 0.0000 10860.4299 -219453.3579 94.1873 -230313.7877 -219420.4561 94.3018 18.0765 59.1359 533979.8757 -4.3190 -4.2565 PRESSURE: 23360 -118.022 5.33314 -26.0986 65.1246 -204.575 3.38062 -44.1546 -35.4978 -64.2737 GPRESSURE: 23360 -86.4771 16.1139 -0.584425 61.1933 -188.253 43.4833 -48.2373 -11.8803 3.62073 PRESSAVG: 23360 10.514 -41.3155 -69.7658 11.8175 -41.6228 86.5041 -90.1032 38.6393 57.4653 GPRESSAVG: 23360 9.77341 -42.7763 -65.5562 5.02924 -41.0038 87.099 -83.427 38.0932 57.6233 TIMING: 23360 CPU: 61.4802, 0.00253142/step Wall: 61.4802, 0.00253142/step, 2.81269e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 23360 289.0771 905.7078 1657.0519 40.3678 -264384.8440 31159.4048 70.2881 0.0000 10822.0689 -219440.8775 93.8546 -230262.9464 -219406.4545 94.1578 -128.9570 -90.3698 534747.0438 8.7855 8.7976 PRESSURE: 23400 31.1511 -20.6267 -175.086 21.7284 -52.4221 163.377 -179.173 127.544 -97.6177 GPRESSURE: 23400 47.9502 -35.4644 -158.794 37.2954 -18.0304 173.392 -176.897 113.853 -30.5531 PRESSAVG: 23400 47.7758 -5.29598 -62.4264 42.1146 -127.634 71.8811 -69.5096 39.2637 82.2021 GPRESSAVG: 23400 52.394 -4.20975 -59.028 42.8074 -132.876 77.7801 -76.7057 38.2556 83.3583 TIMING: 23400 CPU: 61.5816, 0.00253657/step Wall: 61.5816, 0.00253657/step, 0 hours remaining, 208.296875 MB of memory in use. ENERGY: 23400 283.9757 901.4789 1648.5675 40.1028 -264417.3418 31187.6069 69.0629 0.0000 10865.7977 -219420.7494 94.2338 -230286.5471 -219387.4877 94.2412 -39.6296 -0.2111 534293.7598 0.7814 0.9586 TCL: Setting parameter langevintemp to 98 TCL: Setting parameter langevinpistontemp to 98 TCL: Running for 600 steps PRESSURE: 23400 30.2465 -22.783 -175.021 19.572 -51.0147 164.154 -179.107 128.322 -99.2153 GPRESSURE: 23400 48.1904 -35.6545 -158.565 37.1053 -18.2976 173.399 -176.667 113.86 -30.6703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 23400 283.9757 901.4789 1648.5675 40.1028 -264417.3421 31187.6070 69.0629 0.0000 10865.4629 -219421.0846 94.2309 -230286.5474 -219386.9944 94.2309 -39.9945 -0.2592 534293.7598 -39.9945 -0.2592 PRESSURE: 23440 123.042 -83.7706 -17.1999 -76.6081 26.4445 148.3 -59.7731 141.676 44.9643 GPRESSURE: 23440 159.054 -77.4446 12.0597 -85.2838 52.3549 144.868 -96.439 123.855 109.831 PRESSAVG: 23440 13.9673 -93.9383 -58.3572 -62.2298 -62.6371 160.763 -85.8637 138.448 40.7053 GPRESSAVG: 23440 14.1611 -98.2396 -61.9843 -54.2696 -62.3712 149.147 -89.2583 137.461 40.2284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23440 CPU: 61.69, 0.0025653/step Wall: 61.69, 0.0025653/step, 0.000399047 hours remaining, 208.296875 MB of memory in use. ENERGY: 23440 296.7551 872.7905 1650.7405 38.5305 -264732.0349 31438.5362 70.2036 0.0000 10953.7956 -219410.6829 94.9970 -230364.4785 -219375.2127 94.4628 64.8168 107.0799 533616.4209 -2.6548 -2.6606 PRESSURE: 23480 -253.701 59.7324 -89.9325 43.1957 -52.2595 -4.81877 -164.282 -19.2329 94.0988 GPRESSURE: 23480 -230.918 62.5997 -103.759 40.1128 29.3219 -43.0735 -143.335 13.4558 114.888 PRESSAVG: 23480 -33.5648 -92.7128 -79.7506 -108.314 -32.9196 16.6288 -138.022 7.61178 83.1302 GPRESSAVG: 23480 -33.3019 -94.9484 -80.1303 -109.166 -32.0649 22.4066 -135.698 7.26112 82.8849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23480 CPU: 61.7923, 0.00255829/step Wall: 61.7923, 0.00255829/step, 0.000369531 hours remaining, 208.296875 MB of memory in use. ENERGY: 23480 291.5791 905.7199 1656.6357 45.0389 -264572.6747 31307.7917 70.7623 0.0000 10895.9712 -219399.1760 94.4955 -230295.1471 -219365.1216 94.4286 -70.6206 -28.9027 533752.6617 5.5486 5.8394 PRESSURE: 23520 -150.959 -101.81 -13.2156 -115.539 -198.845 67.9919 -82.34 52.6996 32.4547 GPRESSURE: 23520 -99.4418 -101.328 0.438336 -105.256 -139.201 35.0268 -76.1978 69.3096 51.0409 PRESSAVG: 23520 -64.4396 -36.6418 -27.5514 -49.1734 -7.17113 69.318 -104.828 55.7926 71.2383 GPRESSAVG: 23520 -65.3757 -33.078 -32.0342 -53.3872 -6.75501 65.721 -99.884 60.5561 71.996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23520 CPU: 61.8949, 0.00256341/step Wall: 61.8949, 0.00256341/step, 0.000341788 hours remaining, 208.296875 MB of memory in use. ENERGY: 23520 293.3022 870.0926 1649.2821 39.0512 -264433.8415 31258.4626 69.9472 0.0000 10846.5384 -219407.1653 94.0668 -230253.7036 -219373.1526 94.6484 -105.7830 -62.5338 534062.1131 -0.1242 -0.0449 PRESSURE: 23560 2.54227 17.9973 -66.2968 -36.9263 -109.206 5.40776 -86.8211 -22.5545 21.6028 GPRESSURE: 23560 30.7427 75.3081 -30.712 -67.5054 -68.87 -39.7725 -87.2216 7.66864 73.2176 PRESSAVG: 23560 2.05015 -1.15952 -24.594 -36.8511 -100.911 51.1515 -70.1935 33.0498 135.218 GPRESSAVG: 23560 1.00459 1.13258 -20.1244 -33.1178 -100.114 48.2925 -74.5405 31.3031 135.06 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23560 CPU: 61.9961, 0.0025315/step Wall: 61.9961, 0.0025315/step, 0.000309406 hours remaining, 208.296875 MB of memory in use. ENERGY: 23560 289.3199 918.7825 1646.8641 44.6966 -264493.0272 31303.2560 67.9189 0.0000 10827.2326 -219394.9565 93.8994 -230222.1891 -219362.4382 94.2177 -28.3538 11.6968 534014.0826 12.1193 11.9837 PRESSURE: 23600 -19.1951 -87.3347 -144.979 -116.418 -187.067 61.8796 -116.393 37.4092 98.6595 GPRESSURE: 23600 22.8265 -93.4488 -151.048 -155.54 -133.03 27.0545 -107.95 23.2644 122.924 PRESSAVG: 23600 32.5152 40.9339 -88.7132 -4.85218 -74.04 19.3434 -80.7017 -13.4553 50.6826 GPRESSAVG: 23600 33.9965 48.0026 -91.0773 -11.5546 -75.3941 25.9717 -77.619 -17.1413 51.3441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23600 CPU: 62.0979, 0.00254505/step Wall: 62.0979, 0.00254505/step, 0.000282783 hours remaining, 208.296875 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: 23600 277.1748 906.6692 1660.8552 44.1361 -264647.6051 31358.8192 69.7529 0.0000 10962.9494 -219367.2483 95.0764 -230330.1977 -219331.1036 94.3955 -35.8675 4.2403 534116.6232 3.0526 3.3155 PRESSURE: 23640 -214.315 56.5296 -91.6281 48.6503 24.909 -37.2336 -48.1831 -24.514 53.3309 GPRESSURE: 23640 -177.352 -11.6211 -83.3288 133.681 52.7631 -44.8784 -101.982 8.83112 111.989 PRESSAVG: 23640 -19.0774 24.2376 -149.351 4.51257 -105.008 79.5119 -113.866 73.9381 106.536 GPRESSAVG: 23640 -17.7207 13.0726 -148.286 17.7863 -105.462 78.9579 -115.386 71.8778 106.364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23640 CPU: 62.2001, 0.00255462/step Wall: 62.2001, 0.00255462/step, 0.000255462 hours remaining, 208.296875 MB of memory in use. ENERGY: 23640 303.7174 893.2895 1654.9660 41.2266 -264682.0946 31446.7395 74.2952 0.0000 10898.0000 -219369.8603 94.5131 -230267.8604 -219332.3709 94.7244 -45.3584 -4.1999 533686.5349 -5.8495 -5.6064 PRESSURE: 23680 -3.63363 -31.4764 -157.333 -7.23362 77.0942 95.8453 -82.3008 105.753 -79.8077 GPRESSURE: 23680 15.978 -84.7192 -112.132 42.6834 126.481 64.7535 -138.129 162.076 -22.0076 PRESSAVG: 23680 -21.2175 55.3026 -135.814 66.9026 -15.3353 33.7082 -75.9614 51.5957 49.396 GPRESSAVG: 23680 -22.881 57.8218 -135.321 62.0231 -12.7165 33.6919 -78.8292 53.5168 48.8285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23680 CPU: 62.3018, 0.00254291/step Wall: 62.3018, 0.00254291/step, 0.000226036 hours remaining, 208.296875 MB of memory in use. ENERGY: 23680 299.8129 882.9279 1657.6622 39.4910 -264781.2880 31570.2022 73.5488 0.0000 10880.4785 -219377.1646 94.3612 -230257.6431 -219343.1376 94.4489 -2.1157 40.1506 534176.1214 4.2810 4.4103 PRESSURE: 23720 -168.615 25.6552 -175.395 40.3852 -5.7695 39.5682 -118.806 42.2834 64.2568 GPRESSURE: 23720 -96.2723 -6.82038 -198.536 19.212 14.6817 38.7457 -72.0409 69.0728 89.4617 PRESSAVG: 23720 -4.63457 -46.5516 -112.616 -29.7404 40.3374 96.3563 -38.979 103.969 -15.7997 GPRESSAVG: 23720 -3.17211 -45.3385 -112.143 -31.8929 41.8407 101.059 -35.4129 103.265 -18.7452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23720 CPU: 62.4034, 0.00253861/step Wall: 62.4034, 0.00253861/step, 0.000197448 hours remaining, 208.296875 MB of memory in use. ENERGY: 23720 285.6439 895.8039 1651.6264 44.3669 -264641.9965 31391.6810 73.9360 0.0000 10940.3677 -219358.5708 94.8805 -230298.9384 -219325.7050 94.7398 -36.7092 2.6237 533948.0191 6.6344 6.6412 PRESSURE: 23760 4.76527 71.9357 -118.613 61.0213 -4.01336 182.163 -149.818 188.041 28.1915 GPRESSURE: 23760 33.5226 110.005 -109.879 6.32554 49.1988 179.886 -168.733 220.307 71.5842 PRESSAVG: 23760 -5.79794 28.7725 -119.433 28.7365 -20.5435 73.8906 -106.664 79.0332 -7.21385 GPRESSAVG: 23760 -7.5856 36.2443 -119.656 21.7225 -22.6475 65.8697 -106.873 79.451 -3.37632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23760 CPU: 62.5052, 0.00254489/step Wall: 62.5052, 0.00254489/step, 0.000169659 hours remaining, 208.296875 MB of memory in use. ENERGY: 23760 283.6427 907.4625 1652.8841 44.4967 -264765.5180 31507.3550 69.9498 0.0000 10950.2654 -219349.4618 94.9664 -230299.7272 -219312.7991 94.7825 9.6478 51.4352 533871.0064 -11.1851 -11.2031 PRESSURE: 23800 -83.1386 -47.7182 -133.631 -59.9888 17.7113 87.772 -163.577 106.215 -31.9035 GPRESSURE: 23800 -29.792 -44.8743 -129.888 -62.0341 35.9335 106.745 -172.885 117.722 19.8449 PRESSAVG: 23800 -56.9791 31.5468 -114.057 14.3603 5.61662 39.3845 -155.452 52.4475 52.0842 GPRESSAVG: 23800 -54.1233 25.6748 -112.672 19.9385 4.15899 45.7653 -163.785 51.273 51.484 TIMING: 23800 CPU: 62.6074, 0.00255578/step Wall: 62.6074, 0.00255579/step, 0.000141988 hours remaining, 208.296875 MB of memory in use. ENERGY: 23800 285.3200 912.0177 1655.8527 44.0969 -264604.7976 31377.4041 69.2775 0.0000 10923.9547 -219336.8741 94.7382 -230260.8287 -219302.8747 94.8849 -32.4436 8.6621 533836.2679 0.2406 0.5065 PRESSURE: 23840 -126.189 98.8656 73.2203 107.943 -126.669 -39.2636 91.8683 -50.7209 49.8748 GPRESSURE: 23840 -110.318 60.9997 97.2583 149.752 -51.7802 -33.4453 137.935 -6.87988 85.9976 PRESSAVG: 23840 -47.7729 17.3267 -25.0101 17.633 23.6489 104 -25.3687 104.341 52.2658 GPRESSAVG: 23840 -51.0272 14.1443 -28.5304 21.9885 25.6551 95.3087 -13.7506 112.1 54.2018 TIMING: 23840 CPU: 62.7098, 0.00255985/step Wall: 62.7098, 0.00255985/step, 0.000113771 hours remaining, 208.296875 MB of memory in use. ENERGY: 23840 304.3194 908.6732 1654.3531 38.9019 -264651.0142 31352.6153 63.3906 0.0000 10981.8269 -219346.9339 95.2401 -230328.7607 -219314.2866 94.8068 -67.6610 -25.3670 533481.0888 9.3806 9.6099 PRESSURE: 23880 -3.40327 -20.6361 -132.256 10.2799 38.4288 43.7763 -138.415 33.3144 54.5973 GPRESSURE: 23880 3.43927 -11.3419 -103.704 14.8946 126.791 32.0722 -152.919 46.2323 80.9295 PRESSAVG: 23880 -6.4536 -35.3717 -58.6098 -19.63 14.0695 58.2371 -48.2434 44.2148 24.8295 GPRESSAVG: 23880 -9.95458 -33.6372 -53.3573 -22.664 18.6015 54.989 -53.4454 46.6848 23.1993 TIMING: 23880 CPU: 62.8124, 0.00256432/step Wall: 62.8124, 0.00256432/step, 8.54772e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 23880 281.8170 885.4171 1640.4955 43.2108 -264573.9933 31436.0166 66.7863 0.0000 10881.1524 -219339.0976 94.3670 -230220.2499 -219304.1388 94.8060 29.8743 70.3867 533183.5050 10.8151 10.6154 PRESSURE: 23920 75.6558 -15.1672 -131.241 10.2324 -142.061 -20.6979 -118.886 -24.4304 160.528 GPRESSURE: 23920 114.091 26.9647 -174.163 -26.9966 -127.078 -18.4955 -99.4116 -56.3955 225.967 PRESSAVG: 23920 8.74259 55.2367 -92.0455 91.9604 -27.1366 16.6066 -91.5839 16.1056 23.008 GPRESSAVG: 23920 10.8618 53.9621 -96.5567 92.0242 -30.4713 25.6913 -90.0929 12.0951 23.4499 TIMING: 23920 CPU: 62.9151, 0.00256752/step Wall: 62.9151, 0.00256752/step, 5.7056e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 23920 292.7471 895.3557 1658.4212 42.2324 -264751.8817 31539.8383 68.5418 0.0000 10917.1518 -219337.5934 94.6792 -230254.7452 -219303.1330 94.8122 31.3742 70.9933 533784.7119 1.5380 1.2802 PRESSURE: 23960 133.35 -58.3436 -148.621 -43.3052 52.529 106.76 -116.339 67.5208 157.483 GPRESSURE: 23960 142.831 -0.235656 -138.719 -68.0775 123.987 75.7006 -105.06 31.6664 202.556 PRESSAVG: 23960 -19.604 -4.29344 -42.5314 11.9922 -80.4416 51.1794 -19.9935 22.732 91.2745 GPRESSAVG: 23960 -20.7945 -5.37182 -38.7573 14.1523 -79.8603 54.3565 -20.0183 16.7944 91.7003 TIMING: 23960 CPU: 63.0178, 0.00256949/step Wall: 63.0178, 0.00256949/step, 2.85499e-05 hours remaining, 208.296875 MB of memory in use. ENERGY: 23960 284.3679 894.5182 1657.4547 42.6408 -264729.9061 31512.4178 72.1193 0.0000 10967.6962 -219298.6912 95.1175 -230266.3874 -219265.3522 95.0175 114.4541 156.4580 533646.1675 -2.9237 -2.9849 WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES PRESSURE: 24000 -146.205 154.308 -74.2343 207.659 -146.126 57.8592 -1.58678 45.5965 -60.1291 GPRESSURE: 24000 -86.4142 180.545 -105.133 212.663 -109.339 35.6672 -20.2579 52.647 -29.0689 PRESSAVG: 24000 25.7033 -47.8947 -127.316 -13.4016 -63.3121 42.6269 -73.873 13.5969 42.6059 GPRESSAVG: 24000 28.2889 -40.2136 -126.685 -15.9152 -62.2013 32.8474 -80.1501 22.2552 39.4918 TIMING: 24000 CPU: 63.1352, 0.00293499/step Wall: 63.1352, 0.00293499/step, 0 hours remaining, 208.296875 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: 24000 283.6008 888.9254 1655.1319 40.0413 -264356.7776 31161.4005 69.5180 0.0000 10943.4959 -219314.6639 94.9077 -230258.1597 -219280.5404 94.9364 -117.4866 -74.9405 534058.7957 1.6657 1.8598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 TCL: Setting parameter langevintemp to 99 TCL: Setting parameter langevinpistontemp to 99 TCL: Running for 600 steps PRESSURE: 24000 -147.36 152.629 -73.7284 205.98 -145.62 56.9062 -1.0805 44.6434 -61.1989 GPRESSURE: 24000 -86.5768 180.648 -105.417 212.766 -109.6 35.4577 -20.541 52.4374 -28.8566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 283.6008 888.9254 1655.1319 40.0413 -264356.7783 31161.4005 69.5180 0.0000 10943.1586 -219315.0018 94.9047 -230258.1605 -219280.3978 94.9047 -118.0594 -75.0110 534058.7957 -118.0594 -75.0110 PRESSURE: 24040 -94.0626 -220.77 -195.192 -144.3 -146.888 91.435 -87.7728 84.0544 -32.5457 GPRESSURE: 24040 -78.7099 -212.045 -158.064 -98.1681 -78.3687 53.5122 -110.072 34.6774 1.64913 PRESSAVG: 24040 15.1738 -29.7359 -42.9222 36.4306 -87.2515 51.7938 46.6467 43.9963 55.0889 GPRESSAVG: 24040 16.309 -29.2294 -44.273 33.5535 -87.4917 55.1844 50.2245 39.1568 54.2908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24040 CPU: 63.2447, 0.00254965/step Wall: 63.2447, 0.00254965/step, 0.000396612 hours remaining, 208.296875 MB of memory in use. ENERGY: 24040 288.4157 904.1067 1650.3186 34.8753 -264495.0911 31296.8202 67.6024 0.0000 10979.7211 -219273.2311 95.2218 -230252.9522 -219237.6756 94.9826 -91.1655 -51.8098 534220.4494 -5.6629 -5.6306 PRESSURE: 24080 -212.24 19.6123 9.26864 111.66 -209.576 100.498 161.058 75.4954 -64.8578 GPRESSURE: 24080 -163.834 -52.2113 8.02596 181.749 -162.232 103.194 102.867 14.2187 -37.7169 PRESSAVG: 24080 -5.4136 -37.0705 -109.723 53.3264 -41.3237 64.4357 25.3792 47.6925 62.2607 GPRESSAVG: 24080 -11.2277 -42.3906 -116.248 57.3505 -39.1528 64.5189 26.5901 42.411 66.0129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24080 CPU: 63.3463, 0.00254073/step Wall: 63.3463, 0.00254074/step, 0.000366995 hours remaining, 208.296875 MB of memory in use. ENERGY: 24080 278.4956 919.1253 1655.6779 40.3306 -264308.5496 31154.4713 64.1150 0.0000 10959.1059 -219237.2281 95.0430 -230196.3340 -219204.4255 95.3415 -162.2248 -121.2609 534530.1022 5.1745 5.2108 PRESSURE: 24120 -3.1171 69.5628 -158.449 173.994 91.7854 106.521 -27.4081 69.6802 48.9589 GPRESSURE: 24120 40.6331 55.4274 -128.051 189.012 124.696 72.7673 13.9111 7.49417 86.2611 PRESSAVG: 24120 -23.1578 -18.2523 -159.856 81.8725 -44.8776 107.091 -10.2182 75.3805 72.6956 GPRESSAVG: 24120 -20.7481 -16.5869 -149.304 77.0979 -45.5962 103.94 -13.4951 78.585 70.8932 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24120 CPU: 63.4483, 0.00255034/step Wall: 63.4483, 0.00255034/step, 0.000340046 hours remaining, 208.296875 MB of memory in use. ENERGY: 24120 301.8380 917.7423 1652.2840 49.8266 -264743.5178 31531.7967 71.2024 0.0000 10986.5064 -219232.3214 95.2807 -230218.8279 -219196.5875 95.3177 45.8757 83.8633 533939.1472 1.5534 1.5163 PRESSURE: 24160 -90.3556 31.9119 -38.9457 144.29 -122.497 5.95894 54.6251 4.50092 -105.167 GPRESSURE: 24160 -26.332 89.4884 -59.245 105.117 -96.1458 39.4193 49.154 -13.3153 -70.4578 PRESSAVG: 24160 40.0134 -20.5905 -61.769 90.2889 -98.7116 57.0072 52.2596 35.2991 49.4509 GPRESSAVG: 24160 43.8887 -21.8314 -64.4162 90.8062 -101.797 56.2065 56.2584 37.6228 49.5037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24160 CPU: 63.5503, 0.00255043/step Wall: 63.5503, 0.00255043/step, 0.000311719 hours remaining, 208.296875 MB of memory in use. ENERGY: 24160 292.4023 912.1566 1645.0211 45.4351 -264411.4284 31238.9370 72.9101 0.0000 11002.9894 -219201.5769 95.4236 -230204.5663 -219167.7841 95.5927 -106.0064 -64.3119 534670.0300 -3.0824 -2.8017 PRESSURE: 24200 -87.695 -38.5636 -135.681 50.0397 -96.6752 -78.3664 -134.432 -18.5382 -227.288 GPRESSURE: 24200 -39.1675 -12.4584 -124.215 5.09577 -83.5039 -57.9522 -131.861 -19.5319 -166.561 PRESSAVG: 24200 49.4625 -16.0739 -123.877 78.54 2.53665 20.1161 -76.1263 51.9636 1.32316 GPRESSAVG: 24200 48.4186 -12.0752 -123.036 76.2017 1.64707 25.4702 -78.8498 50.8503 2.79218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24200 CPU: 63.6521, 0.00254431/step Wall: 63.6521, 0.00254431/step, 0.000282701 hours remaining, 208.296875 MB of memory in use. ENERGY: 24200 289.0098 904.0094 1663.0537 32.8424 -264326.5377 31205.9732 74.7837 0.0000 11006.0856 -219150.7799 95.4505 -230156.8656 -219115.3986 95.5975 -137.2193 -96.4107 534618.6044 17.7741 17.6193 PRESSURE: 24240 -0.199907 3.07358 -34.4314 102.387 -21.4696 45.1245 -72.7787 74.7936 36.7457 GPRESSURE: 24240 44.662 13.5356 -62.9988 142.395 -16.8368 -4.5323 -70.5164 110.865 109.018 PRESSAVG: 24240 8.10373 35.1567 -90.0357 136.364 -30.0051 9.61584 -107.089 63.6832 9.03914 GPRESSAVG: 24240 7.69382 36.6873 -94.3174 138.414 -30.3201 6.09074 -104.304 67.4575 10.0237 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24240 CPU: 63.7547, 0.00256457/step Wall: 63.7547, 0.00256457/step, 0.000256457 hours remaining, 208.296875 MB of memory in use. ENERGY: 24240 278.1576 883.1087 1645.0305 40.4500 -264474.5819 31367.5531 78.1473 0.0000 11069.0545 -219113.0802 95.9966 -230182.1347 -219077.2087 95.7826 5.0254 45.6145 534392.6433 -4.2874 -4.2009 LDB: ============= START OF LOAD BALANCING ============== 67.3076 LDB: ============== END OF LOAD BALANCING =============== 67.3078 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.3095 PRESSURE: 24280 21.4057 24.8233 -3.92779 97.7693 95.4352 115.114 -36.1258 91.8079 138.022 GPRESSURE: 24280 19.6974 6.55314 -10.5414 78.9779 153.837 115.571 -16.728 130.568 199.792 PRESSAVG: 24280 -44.0413 -31.6618 40.6966 55.1939 -55.8739 89.8746 3.59783 84.6434 47.9819 GPRESSAVG: 24280 -42.2432 -34.6647 39.3604 51.6856 -54.7428 92.8019 8.38143 81.853 45.4563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24280 CPU: 63.8591, 0.00260962/step Wall: 63.8591, 0.00260962/step, 0.000231966 hours remaining, 207.203125 MB of memory in use. ENERGY: 24280 282.3704 892.1379 1659.4033 43.4225 -264804.8294 31640.7083 77.5545 0.0000 11117.0154 -219092.2171 96.4125 -230209.2324 -219057.8850 96.0286 84.9544 124.4419 534022.8064 -17.3111 -17.1766 PRESSURE: 24320 -61.6079 41.8219 -8.85599 61.7912 -26.7181 73.4787 -54.2017 39.269 39.6586 GPRESSURE: 24320 -5.56839 25.708 5.71228 119.6 -25.027 117.104 -108.494 17.8311 113.359 PRESSAVG: 24320 14.6927 35.9903 4.29628 90.8061 -88.3382 67.4054 -32.5291 38.1641 156.241 GPRESSAVG: 24320 12.8785 34.2488 8.05704 94.2263 -85.2325 61.4195 -38.2926 48.0437 154.378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24320 CPU: 63.961, 0.00254803/step Wall: 63.961, 0.00254803/step, 0.00019818 hours remaining, 207.269531 MB of memory in use. ENERGY: 24320 273.7983 907.9242 1655.2865 41.3872 -264530.7735 31414.4584 69.1366 0.0000 11093.8067 -219074.9757 96.2112 -230168.7824 -219040.3871 96.0447 -16.2225 27.5879 534286.0725 27.5319 27.3413 LDB: ============= START OF LOAD BALANCING ============== 67.5642 LDB: Largest compute 5788 load 0.018317 is 15.6% of average load 0.117787 LDB: Average compute 0.001323 is 1.1% of average load 0.117787 LDB: TIME 67.5679 LOAD: AVG 0.117787 MAX 0.164801 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.27 MB LDB: TIME 67.5683 LOAD: AVG 0.117787 MAX 0.164801 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: TIME 67.5685 LOAD: AVG 0.117787 MAX 0.164801 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: ============== END OF LOAD BALANCING =============== 67.5702 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.5746 PRESSURE: 24360 12.3571 18.7159 -4.62889 -0.687303 -142.053 -33.3996 -36.339 -42.0922 160.303 GPRESSURE: 24360 49.9173 68.7772 8.1687 -26.5956 -97.2097 -7.95792 -83.3798 -57.7459 203.639 PRESSAVG: 24360 10.3875 47.772 -19.4719 39.2041 -52.027 73.031 -67.4704 47.2309 26.086 GPRESSAVG: 24360 12.4054 45.6398 -18.2281 43.7886 -52.9174 79.0935 -69.3012 31.4702 25.0736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24360 CPU: 64.073, 0.00280062/step Wall: 64.073, 0.00280062/step, 0.000186708 hours remaining, 207.109375 MB of memory in use. ENERGY: 24360 285.1732 926.6917 1643.9790 38.3897 -264521.1338 31406.4336 66.0381 0.0000 11079.8391 -219074.5895 96.0901 -230154.4286 -219037.4773 96.1869 10.2025 52.1155 534115.3210 -5.1845 -5.1462 PRESSURE: 24400 20.2644 32.0216 -105.525 8.13726 -68.8091 174.281 -57.7658 182.639 -2.83263 GPRESSURE: 24400 54.7667 66.5476 -141.679 -0.331304 -33.0021 136.498 -1.08829 210.925 56.6318 PRESSAVG: 24400 60.8936 26.093 -42.7531 6.50517 -58.1567 57.2351 -34.7377 59.6723 62.5748 GPRESSAVG: 24400 56.6234 25.9081 -44.8358 7.70599 -57.7338 53.1227 -36.2658 66.5988 65.5469 TIMING: 24400 CPU: 64.1747, 0.00254279/step Wall: 64.1747, 0.00254279/step, 0.000141266 hours remaining, 207.109375 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: 24400 288.1006 895.4399 1656.3372 44.1476 -264439.4562 31376.2615 66.5895 0.0000 11044.3601 -219068.2197 95.7824 -230112.5798 -219033.4938 95.9611 -17.1258 26.1321 533912.7133 21.7706 21.4788 PRESSURE: 24440 -64.9624 78.3686 -79.9793 43.2289 -55.91 -3.42458 -5.72652 13.9367 9.90524 GPRESSURE: 24440 -15.6405 92.0564 -20.8471 41.9601 -13.958 44.7341 -54.1679 19.4997 45.3486 PRESSAVG: 24440 13.7371 4.00378 -101.11 -28.4905 -70.7115 38.3039 -33.9855 52.1074 8.92149 GPRESSAVG: 24440 16.42 7.33886 -99.1402 -37.2874 -71.6607 42.1365 -30.1917 52.1395 8.25383 TIMING: 24440 CPU: 64.2771, 0.00255987/step Wall: 64.2771, 0.00255987/step, 0.000113772 hours remaining, 207.109375 MB of memory in use. ENERGY: 24440 298.5922 895.9331 1646.2333 42.9788 -264350.4731 31316.2739 65.0020 0.0000 11032.5746 -219052.8852 95.6802 -230085.4598 -219020.7562 96.3119 -36.9890 5.2500 533953.1047 -16.0176 -15.6623 PRESSURE: 24480 -53.7223 -16.9697 -20.7714 -37.0075 -86.9788 86.1198 26.3997 104.133 17.6219 GPRESSURE: 24480 -15.2924 34.263 -2.6965 -68.4815 -58.8599 95.8074 -1.79488 89.0594 75.0981 PRESSAVG: 24480 3.0521 65.2296 -93.8887 36.1105 -18.6933 29.0602 -32.7025 47.2443 58.4226 GPRESSAVG: 24480 4.83726 59.7854 -100.429 46.2393 -17.2714 24.4453 -27.1218 48.8821 54.8034 TIMING: 24480 CPU: 64.3791, 0.00255029/step Wall: 64.3791, 0.0025503/step, 8.50098e-05 hours remaining, 207.109375 MB of memory in use. ENERGY: 24480 287.6471 886.7526 1652.3094 44.0560 -264459.7629 31318.1567 66.9924 0.0000 11148.6050 -219055.2435 96.6865 -230203.8485 -219021.2710 96.1379 -41.0264 0.3153 533716.6992 14.2605 14.1231 PRESSURE: 24520 -298.188 -5.49431 6.46429 9.43512 -85.2666 -17.3774 39.9713 -1.15879 95.4081 GPRESSURE: 24520 -233.931 -5.56941 -10.7921 42.9542 -83.8513 -41.655 60.7912 0.718452 149.623 PRESSAVG: 24520 -112.457 -14.7607 3.26328 -10.9986 26.9596 113.902 46.87 128.768 86.5457 GPRESSAVG: 24520 -111.437 -9.04532 4.83343 -15.3992 23.9209 118.444 39.0615 123.935 88.9098 TIMING: 24520 CPU: 64.4814, 0.00255792/step Wall: 64.4814, 0.00255792/step, 5.68426e-05 hours remaining, 207.109375 MB of memory in use. ENERGY: 24520 288.1972 898.2021 1655.6662 43.3037 -264432.8445 31270.2239 69.8263 0.0000 11164.5823 -219042.8427 96.8250 -230207.4250 -219007.7647 96.5039 -96.0154 -56.0530 534122.5036 0.3495 0.4644 PRESSURE: 24560 -134.496 94.5811 57.5837 102.665 -142.114 65.1604 58.2297 68.2262 -101.313 GPRESSURE: 24560 -122.799 107.626 58.8321 81.7859 -107.536 58.8896 45.0113 82.0315 -31.8561 PRESSAVG: 24560 -23.4584 35.0847 -40.8353 41.9156 -59.79 11.4181 -26.6622 25.3252 101.365 GPRESSAVG: 24560 -24.6968 37.7494 -39.4615 41.4666 -60.9735 6.47282 -24.4401 30.8024 103.852 TIMING: 24560 CPU: 64.5836, 0.00255447/step Wall: 64.5836, 0.00255447/step, 2.8383e-05 hours remaining, 207.109375 MB of memory in use. ENERGY: 24560 282.4073 905.4818 1649.0313 45.7051 -264245.9696 31144.0134 72.1272 0.0000 11147.3597 -218999.8436 96.6757 -230147.2034 -218964.7721 96.4708 -125.9742 -87.3971 534250.2608 6.0389 6.0605 PRESSURE: 24600 -2.00008 52.0497 -58.6106 34.5599 -172.525 129.03 -65.7979 114.445 41.5985 GPRESSURE: 24600 39.6038 23.9627 -63.3023 80.5152 -122.926 125.883 -70.6863 134.994 78.4268 PRESSAVG: 24600 3.08133 20.1236 -21.1726 29.5605 -68.4785 90.3892 -27.3447 82.7981 45.4078 GPRESSAVG: 24600 -0.867779 19.5891 -18.1251 27.4891 -67.2297 91.4766 -28.434 84.1041 48.146 TIMING: 24600 CPU: 64.6849, 0.0025331/step Wall: 64.6849, 0.0025331/step, 0 hours remaining, 207.207031 MB of memory in use. ENERGY: 24600 290.2876 903.3843 1659.3453 42.8804 -264415.6276 31327.7649 69.0134 0.0000 11102.8147 -219020.1369 96.2894 -230122.9516 -218986.3860 96.3240 -44.3088 -1.6317 533968.6051 -6.6631 -6.6505 TCL: Setting parameter langevintemp to 100 TCL: Setting parameter langevinpistontemp to 100 TCL: Running for 600 steps PRESSURE: 24600 -1.93123 53.8131 -57.916 36.3231 -171.385 130.415 -65.1031 115.83 40.9595 GPRESSURE: 24600 39.2459 24.0126 -63.2514 80.565 -122.867 125.882 -70.6352 134.993 78.3835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 24600 290.2876 903.3843 1659.3453 42.8804 -264415.6274 31327.7649 69.0134 0.0000 11102.4745 -219020.4769 96.2864 -230122.9515 -218984.9407 96.2864 -44.1189 -1.7459 533968.6051 -44.1189 -1.7459 PRESSURE: 24640 170.969 -6.67119 -161.363 -63.0839 94.4794 39.0999 -121.72 23.6979 207.772 GPRESSURE: 24640 209.275 8.41041 -134.414 -75.9211 148.323 -28.1798 -156.042 75.0513 240.67 PRESSAVG: 24640 30.881 45.9387 -53.2959 2.48231 -160.965 -21.3172 -31.0232 -38.842 131.986 GPRESSAVG: 24640 30.542 37.2337 -58.7387 10.3376 -160.254 -16.7088 -29.1486 -40.3363 131.812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24640 CPU: 64.7927, 0.00255042/step Wall: 64.7927, 0.00255042/step, 0.000396732 hours remaining, 207.207031 MB of memory in use. ENERGY: 24640 293.7070 894.3832 1654.0431 43.2838 -264550.2687 31497.5142 74.9409 0.0000 11092.9031 -218999.4933 96.2034 -230092.3964 -218964.6629 96.2563 157.7401 199.4227 533519.2192 0.6337 0.7000 PRESSURE: 24680 164.247 58.4947 41.2082 13.0209 -169.817 4.34755 43.2333 -8.67655 -51.3588 GPRESSURE: 24680 234.796 83.1671 77.5256 -46.5486 -124.849 56.2291 25.2514 -10.5058 -43.1486 PRESSAVG: 24680 109.027 -9.44285 -45.9032 -62.3622 -101.273 47.877 -27.8916 29.724 -24.481 GPRESSAVG: 24680 111.702 -4.83447 -43.7279 -72.4033 -100.763 42.5085 -26.8226 26.2545 -27.2246 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24680 CPU: 64.8948, 0.00255339/step Wall: 64.8948, 0.00255339/step, 0.000368823 hours remaining, 207.207031 MB of memory in use. ENERGY: 24680 290.1586 906.1645 1652.0039 44.6442 -264354.3697 31229.5653 74.5667 0.0000 11168.9649 -218988.3015 96.8631 -230157.2664 -218953.2089 96.6127 -18.9761 22.2662 534081.7096 -5.5756 -5.4287 PRESSURE: 24720 -98.9168 2.9616 62.0443 -5.95057 -115.381 42.0032 55.9715 53.3403 34.8944 GPRESSURE: 24720 -83.587 57.1081 -10.0466 -24.3702 -74.508 42.1947 64.5871 57.6816 93.3439 PRESSAVG: 24720 3.50344 52.859 -41.5294 27.0841 2.7778 63.6756 -40.0379 61.2747 -1.63691 GPRESSAVG: 24720 3.8369 58.4474 -43.5145 27.054 0.0093014 60.7725 -43.9469 63.0656 0.532992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24720 CPU: 64.9966, 0.00254425/step Wall: 64.9966, 0.00254425/step, 0.000339233 hours remaining, 207.207031 MB of memory in use. ENERGY: 24720 301.6025 905.8733 1660.2133 40.4355 -264348.5957 31225.7918 69.6845 0.0000 11210.0120 -218934.9828 97.2190 -230144.9948 -218901.8208 97.0256 -59.8010 -21.5837 534327.9900 1.5481 1.4597 PRESSURE: 24760 -29.6698 -72.6474 -109.74 -32.7047 -119.475 -50.6316 -124.653 4.34213 -138.295 GPRESSURE: 24760 -4.84181 -71.0112 -92.2864 -11.5142 -71.4478 25.2833 -105.227 -4.04233 -92.8881 PRESSAVG: 24760 66.6243 -22.6623 -13.2691 -8.39514 -106.272 -29.7191 -28.9896 3.25258 47.1133 GPRESSAVG: 24760 64.2564 -22.6106 -9.89952 -7.09772 -104.518 -25.6787 -28.6849 0.364224 48.2603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24760 CPU: 65.0988, 0.00255603/step Wall: 65.0988, 0.00255603/step, 0.000312404 hours remaining, 207.207031 MB of memory in use. ENERGY: 24760 289.3437 888.4679 1650.6187 36.8120 -264103.8287 31112.0824 67.5415 0.0000 11138.2993 -218920.6634 96.5971 -230058.9627 -218884.5755 96.9318 -95.8135 -56.3926 534081.5395 2.4887 2.6662 PRESSURE: 24800 88.0081 -53.8916 -82.3864 30.22 -169.64 18.2081 -98.5893 109.595 147.313 GPRESSURE: 24800 111.878 -66.8887 -41.1799 68.7146 -131.256 50.1472 -115.711 91.8934 205.519 PRESSAVG: 24800 30.5006 -11.8248 -59.2913 51.8213 -84.3464 32.0616 -76.8274 101.457 14.662 GPRESSAVG: 24800 29.8279 -17.8035 -61.5996 53.6749 -82.4099 30.8972 -77.1882 103.333 12.6891 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24800 CPU: 65.2009, 0.00255132/step Wall: 65.2009, 0.00255132/step, 0.00028348 hours remaining, 207.207031 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: 24800 270.1621 913.6141 1664.3189 44.0811 -264410.7070 31313.1245 67.2302 0.0000 11211.2499 -218926.9261 97.2298 -230138.1759 -218892.4168 96.7044 21.8937 62.0470 534027.3163 -13.0613 -13.2976 PRESSURE: 24840 -90.524 -64.5652 3.76785 9.47056 -352.859 -8.57761 -6.99207 31.2667 -101.983 GPRESSURE: 24840 -33.4995 -63.8538 37.2045 -26.5833 -326.882 -15.4406 21.7529 -5.52899 -62.1662 PRESSAVG: 24840 126.491 -54.4025 -43.3855 26.1627 -145.985 -28.3043 -56.0849 49.8678 56.6394 GPRESSAVG: 24840 128.236 -49.6537 -46.9163 22.718 -148.104 -27.5589 -50.0953 47.999 57.0499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24840 CPU: 65.303, 0.00255349/step Wall: 65.303, 0.00255349/step, 0.000255349 hours remaining, 207.207031 MB of memory in use. ENERGY: 24840 278.6350 903.0874 1647.9908 49.4987 -264105.6066 31079.2263 67.3022 0.0000 11137.5841 -218942.2821 96.5909 -230079.8662 -218907.2691 96.6919 -181.7888 -140.8492 534650.2913 12.3817 12.3938 PRESSURE: 24880 -51.7602 -47.4159 100.508 -3.43047 -68.8339 89.3213 135.187 67.3807 22.6504 GPRESSURE: 24880 -6.24742 4.50319 111.17 -13.1893 -45.9796 17.1949 98.5119 135.892 83.3951 PRESSAVG: 24880 53.1384 -43.6173 -3.52668 16.1859 -81.861 90.9353 7.03804 91.9931 37.7983 GPRESSAVG: 24880 53.859 -44.2082 1.32313 19.3727 -83.1863 85.8957 1.96324 97.1523 38.7168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24880 CPU: 65.4046, 0.00254111/step Wall: 65.4046, 0.00254111/step, 0.000225876 hours remaining, 207.207031 MB of memory in use. ENERGY: 24880 318.0062 907.4558 1652.2214 43.2913 -264326.0780 31287.1785 66.5269 0.0000 11132.7993 -218918.5986 96.5494 -230051.3979 -218883.4808 96.8494 -32.6479 10.3893 534046.9168 3.0252 3.1298 PRESSURE: 24920 -109.203 44.7441 -15.5245 68.5747 -161.593 92.9552 36.0021 24.8019 -10.5727 GPRESSURE: 24920 -78.3068 43.8996 -4.27015 88.3652 -88.5036 90.7832 32.5684 -12.6833 6.32384 PRESSAVG: 24920 26.4075 -77.8632 -58.1586 -45.1751 -33.0173 87.2863 -17.5959 40.0716 69.9332 GPRESSAVG: 24920 27.4983 -79.8489 -61.3621 -41.4038 -29.0674 88.4969 -8.18939 40.3724 64.8887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24920 CPU: 65.5065, 0.00254565/step Wall: 65.5065, 0.00254565/step, 0.000197995 hours remaining, 207.207031 MB of memory in use. ENERGY: 24920 293.5473 903.0762 1649.9817 47.4649 -264308.3594 31203.9311 70.5800 0.0000 11216.9597 -218922.8186 97.2793 -230139.7783 -218886.3795 96.7287 -93.7894 -53.4955 534356.2143 21.1078 21.1065 PRESSURE: 24960 -149.325 96.2817 -80.2313 97.9607 87.9538 66.0651 -32.2612 -29.3913 -27.6337 GPRESSURE: 24960 -138.425 142.309 -131.377 74.3215 147.187 101.73 -8.43321 -46.1544 21.3738 PRESSAVG: 24960 -71.7029 26.3139 -43.6524 33.0609 -54.2343 108.224 12.0351 25.1437 120.983 GPRESSAVG: 24960 -74.2394 29.9842 -38.3923 29.3746 -55.3882 116.629 -4.48898 20.8564 124.096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24960 CPU: 65.6087, 0.00255694/step Wall: 65.6087, 0.00255694/step, 0.000170463 hours remaining, 207.207031 MB of memory in use. ENERGY: 24960 285.5293 899.6607 1657.5472 40.8352 -264187.0130 31170.4492 72.0890 0.0000 11148.4715 -218912.4310 96.6853 -230060.9024 -218878.3373 96.9209 -29.6682 10.0451 534361.1150 -1.6513 -1.8439 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25000 -3.92038 -4.28839 -91.1127 -11.7385 -109.326 41.1744 -49.1045 -14.6812 -24.5309 GPRESSURE: 25000 41.5176 23.2287 -85.9803 36.499 -74.4145 16.3225 -105.115 23.8177 8.30853 PRESSAVG: 25000 1.22143 50.0603 -62.1681 47.825 11.1712 89.1222 -21.5831 16.8565 29.1123 GPRESSAVG: 25000 2.87112 50.6372 -69.7111 47.3909 12.8488 83.5375 -10.227 19.9207 25.2759 TIMING: 25000 CPU: 65.7433, 0.00336424/step Wall: 65.7433, 0.00336424/step, 0.000186902 hours remaining, 207.207031 MB of memory in use. ENERGY: 25000 291.3552 917.4555 1651.1133 41.4510 -264356.3368 31270.4307 68.7456 0.0000 11209.5435 -218906.2419 97.2150 -230115.7854 -218871.5206 96.9342 -45.9257 -8.1962 534094.7711 13.8350 13.6653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 PRESSURE: 25040 -46.1098 18.634 -82.1709 52.7481 -21.2814 51.3059 -57.102 21.5282 163.359 GPRESSURE: 25040 -30.5308 -37.8702 -67.9866 42.2888 26.3024 31.8631 -13.7665 96.498 229.3 PRESSAVG: 25040 -3.96681 0.198494 -134.796 7.49515 -67.9256 34.0359 -91.5032 -6.88441 81.4265 GPRESSAVG: 25040 -3.83069 -7.81022 -128.052 13.5921 -70.0339 28.0921 -98.4562 -5.04986 83.6119 TIMING: 25040 CPU: 65.8473, 0.00259882/step Wall: 65.8473, 0.00259883/step, 0.000115503 hours remaining, 207.207031 MB of memory in use. ENERGY: 25040 286.2696 913.1679 1645.5736 41.9097 -264402.9497 31326.8020 66.3237 0.0000 11254.3387 -218868.5645 97.6035 -230122.9032 -218830.0326 97.0952 31.9893 75.0239 533768.7576 3.1780 3.2491 PRESSURE: 25080 -40.3143 -121.89 32.7353 -87.4045 94.5448 99.7163 44.7395 109.041 102.913 GPRESSURE: 25080 -3.83146 -173.547 63.3637 -88.052 167.387 122.351 58.443 54.2774 115.237 PRESSAVG: 25080 -119.124 -48.0177 -3.07829 -12.2296 37.2636 98.4403 2.78558 85.6574 77.5671 GPRESSAVG: 25080 -118.728 -45.0156 -3.83575 -14.3791 37.237 106.318 4.58406 80.9066 77.1885 TIMING: 25080 CPU: 65.9498, 0.00256308/step Wall: 65.9498, 0.00256308/step, 8.54359e-05 hours remaining, 207.207031 MB of memory in use. ENERGY: 25080 296.9096 914.0868 1656.7196 46.5925 -264565.8451 31543.3346 63.2070 0.0000 11171.2866 -218873.7085 96.8832 -230044.9951 -218838.3884 97.3434 52.3813 92.9309 533601.5300 -1.4310 -1.4342 PRESSURE: 25120 -30.7854 44.4251 -69.1161 49.2258 -100.898 151.74 -61.4333 165.188 -185.297 GPRESSURE: 25120 11.6001 15.1893 -50.3162 50.4132 -51.467 119.634 -60.7556 202.362 -154.291 PRESSAVG: 25120 2.32771 13.2658 -33.2801 35.3506 30.2204 41.0259 -22.8213 58.7439 28.8822 GPRESSAVG: 25120 -0.0207575 15.2559 -34.4867 31.1772 31.8552 38.8985 -21.1145 56.6995 30.0955 TIMING: 25120 CPU: 66.0521, 0.00255781/step Wall: 66.0521, 0.00255781/step, 5.68403e-05 hours remaining, 207.207031 MB of memory in use. ENERGY: 25120 299.3855 896.3676 1661.0677 41.3715 -264204.3888 31198.4434 63.2458 0.0000 11182.1452 -218862.3621 96.9774 -230044.5073 -218828.9505 97.0377 -105.6602 -64.7193 534353.5402 20.4768 20.6433 PRESSURE: 25160 -24.9683 26.7572 -118.707 33.7385 -17.4598 109.485 -95.7366 114.194 49.2858 GPRESSURE: 25160 13.8994 -35.544 -88.1786 45.1368 8.2018 135.716 -140.597 101.1 99.2441 PRESSAVG: 25160 42.1431 -19.0357 -47.5469 -22.208 -9.95612 107.174 -38.9533 114.16 -49.006 GPRESSAVG: 25160 44.1028 -23.0735 -46.2014 -18.1867 -12.2548 110.066 -35.1301 112.537 -48.7556 TIMING: 25160 CPU: 66.1537, 0.00253952/step Wall: 66.1537, 0.00253951/step, 2.82168e-05 hours remaining, 207.207031 MB of memory in use. ENERGY: 25160 292.5690 924.2469 1645.1195 44.6896 -264246.2913 31229.8772 62.0463 0.0000 11210.1161 -218837.6266 97.2199 -230047.7428 -218803.2832 97.0402 2.2859 40.4484 534284.1373 -5.6063 -5.6359 PRESSURE: 25200 -1.40471 -7.41796 -44.6961 35.9942 -132.671 79.8848 -14.5124 81.9546 -7.17095 GPRESSURE: 25200 52.4606 -38.8144 29.6364 47.1898 -90.7863 87.9921 -67.7137 56.0083 26.9614 PRESSAVG: 25200 108.289 41.2824 -42.955 62.337 -100.383 81.402 -22.4896 86.35 -0.521822 GPRESSAVG: 25200 105.024 39.206 -40.9021 63.4743 -98.8747 85.0731 -31.469 83.9464 1.65704 TIMING: 25200 CPU: 66.2557, 0.00254913/step Wall: 66.2557, 0.00254913/step, 0 hours remaining, 207.207031 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: 25200 286.3661 888.9615 1660.1275 38.1023 -264328.1098 31261.5366 66.9108 0.0000 11288.2071 -218837.8979 97.8972 -230126.1049 -218799.3200 97.2743 -47.0823 -3.7881 534104.8341 2.4612 2.6022 TCL: Setting parameter langevintemp to 101 TCL: Setting parameter langevinpistontemp to 101 TCL: Running for 600 steps PRESSURE: 25200 -1.4128 -7.52685 -45.5837 35.8854 -128.938 81.2335 -15.3995 83.3041 -8.17752 GPRESSURE: 25200 52.6074 -39.0475 29.6207 46.9568 -90.7422 87.7736 -67.7289 55.7906 27.4132 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25200 286.3661 888.9615 1660.1275 38.1023 -264328.1096 31261.5367 66.9108 0.0000 11287.8608 -218838.2438 97.8942 -230126.1046 -218802.8643 97.8942 -46.1761 -3.5738 534104.8341 -46.1761 -3.5738 PRESSURE: 25240 -94.9925 101.05 -73.7719 191.938 -89.5401 164.206 -18.2446 161.132 57.3105 GPRESSURE: 25240 -65.2229 112.217 -52.5135 151.096 -57.1128 187.36 -50.8624 138.667 112.66 PRESSAVG: 25240 -125.031 34.9974 -98.5963 108.175 41.8439 60.8305 -53.3798 61.388 98.9424 GPRESSAVG: 25240 -122.416 40.0683 -99.0628 103.819 40.5562 50.5538 -48.4149 69.0487 97.4009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25240 CPU: 66.3635, 0.00255289/step Wall: 66.3635, 0.00255289/step, 0.000397116 hours remaining, 207.410156 MB of memory in use. ENERGY: 25240 287.6309 921.2635 1658.1808 40.7878 -264265.1004 31236.0471 69.9146 0.0000 11229.3363 -218821.9394 97.3866 -230051.2757 -218786.5253 97.2692 -42.4074 -3.2253 534071.5127 5.2517 5.1803 PRESSURE: 25280 1.56435 111.435 -77.1886 199.007 6.43648 11.6824 -60.9449 5.11318 112.933 GPRESSURE: 25280 24.8771 114.187 -84.6932 181.175 74.1097 42.3939 -80.0367 -24.506 142.156 PRESSAVG: 25280 0.608009 19.7359 -40.9911 108.92 -62.2037 37.8921 -6.6188 32.6618 78.6194 GPRESSAVG: 25280 0.320622 18.2979 -41.2209 108.685 -60.1659 39.9759 -6.21361 32.287 77.0691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25280 CPU: 66.465, 0.0025381/step Wall: 66.465, 0.0025381/step, 0.000366614 hours remaining, 207.410156 MB of memory in use. ENERGY: 25280 279.4136 926.1064 1653.4067 45.1618 -264429.3142 31413.9355 70.3300 0.0000 11246.8817 -218794.0785 97.5388 -230040.9601 -218761.7721 97.3163 40.3114 80.3810 534198.0561 5.6746 5.7413 PRESSURE: 25320 -112.562 8.15035 -93.9599 96.0118 5.71961 52.0062 -109.437 3.72643 -79.8267 GPRESSURE: 25320 -94.8585 -7.3362 -94.9443 136.376 50.0441 25.3604 -102.602 -15.3988 -30.0945 PRESSAVG: 25320 -63.8212 29.0876 -43.4914 123.252 -32.006 98.3302 -45.3818 76.5599 83.5637 GPRESSAVG: 25320 -64.8325 28.8354 -46.323 129.381 -33.9454 98.0936 -48.8057 76.5894 86.4263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25320 CPU: 66.5666, 0.00254125/step Wall: 66.5666, 0.00254125/step, 0.000338833 hours remaining, 207.410156 MB of memory in use. ENERGY: 25320 292.5858 912.9943 1652.3406 43.6677 -264198.2957 31215.8587 67.4462 0.0000 11260.8179 -218752.5845 97.6597 -230013.4023 -218718.4490 97.8236 -62.2230 -24.9696 533973.8740 -4.0878 -4.1172 PRESSURE: 25360 -232.875 98.1387 50.8461 117.201 -169.574 14.6812 17.2017 -50.8546 -62.1767 GPRESSURE: 25360 -197.056 65.9044 56.8267 51.0708 -86.5324 16.5806 28.5323 -98.8738 -57.3915 PRESSAVG: 25360 -75.4067 -39.395 -9.27172 18.5779 45.1501 20.3811 -34.3084 -39.911 43.3451 GPRESSAVG: 25360 -76.2615 -36.2447 -8.06237 11.4704 47.4794 17.6393 -30.6084 -38.284 41.6631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25360 CPU: 66.6691, 0.00256181/step Wall: 66.6691, 0.00256181/step, 0.00031311 hours remaining, 207.410156 MB of memory in use. ENERGY: 25360 295.0705 917.5651 1657.4346 39.9270 -264112.2892 31120.5249 65.6481 0.0000 11285.3333 -218730.7858 97.8723 -230016.1191 -218696.2552 97.7754 -154.8752 -113.6600 534313.2606 4.3628 4.2936 PRESSURE: 25400 -36.4785 20.9463 1.03021 -26.2063 -56.2649 59.1954 -61.7427 -12.2629 26.8723 GPRESSURE: 25400 11.815 40.1496 5.28262 -25.1948 -15.8393 47.7778 -117.006 -36.3067 58.9719 PRESSAVG: 25400 -106.906 14.6201 -0.278931 -9.97813 36.4504 20.0723 -47.265 -48.4456 76.7054 GPRESSAVG: 25400 -105.038 18.8999 1.15664 -11.8443 34.1405 27.8479 -46.7322 -51.7937 77.0288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25400 CPU: 66.7714, 0.00255677/step Wall: 66.7714, 0.00255677/step, 0.000284085 hours remaining, 207.410156 MB of memory in use. ENERGY: 25400 290.3214 941.0887 1658.2247 42.4279 -264358.3308 31353.1748 66.9241 0.0000 11300.3147 -218705.8545 98.0022 -230006.1692 -218670.8083 97.7706 -21.9570 18.3158 534106.0868 2.0832 2.0438 PRESSURE: 25440 170.13 68.1519 -64.1235 33.3966 -0.461088 181.421 -90.2398 140.718 11.2188 GPRESSURE: 25440 217.32 90.4572 -74.4398 -16.67 42.4945 170.549 -105.847 120.129 35.8279 PRESSAVG: 25440 23.0675 9.54606 -59.4267 -33.0402 -24.5 121.861 -109.783 61.5563 1.84964 GPRESSAVG: 25440 21.1593 3.41689 -62.5417 -30.7724 -23.8787 118.853 -113.06 61.5021 2.35272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25440 CPU: 66.8733, 0.0025466/step Wall: 66.8733, 0.0025466/step, 0.00025466 hours remaining, 207.410156 MB of memory in use. ENERGY: 25440 279.4602 915.0129 1653.5049 43.4696 -264380.1727 31460.1603 70.7143 0.0000 11275.4306 -218682.4200 97.7864 -229957.8506 -218645.7247 97.9854 60.2959 98.5476 534061.4814 0.1391 -0.1222 PRESSURE: 25480 114.058 11.0836 -107.73 3.57255 -14.1383 61.5012 -124.68 70.1258 54.7941 GPRESSURE: 25480 146.705 -34.8626 -98.3945 35.3832 43.1905 44.6524 -141.567 55.521 80.6296 PRESSAVG: 25480 18.2823 22.1296 -33.1515 -3.65496 -32.9889 64.3248 -51.3808 51.7561 52.8731 GPRESSAVG: 25480 19.9108 18.9142 -32.9322 -1.86387 -33.3397 66.4977 -51.8525 45.6834 51.6197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25480 CPU: 66.9751, 0.00254636/step Wall: 66.9751, 0.00254636/step, 0.000226343 hours remaining, 207.410156 MB of memory in use. ENERGY: 25480 287.0363 927.6212 1655.4074 42.2837 -264309.0691 31376.9366 68.5628 0.0000 11276.7804 -218674.4407 97.7981 -229951.2210 -218637.0150 97.8840 51.5714 90.1749 534276.7383 12.7221 12.7303 PRESSURE: 25520 141.256 22.485 44.6633 46.1576 113.004 93.2058 17.8071 105.69 204.088 GPRESSURE: 25520 152.181 19 70.019 65.8771 180.891 107.588 29.0795 75.3852 240.789 PRESSAVG: 25520 -25.6648 -21.8052 -66.4006 -11.506 6.58555 111.761 -89.2829 123.494 12.003 GPRESSAVG: 25520 -25.4825 -14.7076 -62.8089 -9.21829 7.16879 113.226 -92.349 125.307 11.0119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25520 CPU: 67.0764, 0.00253266/step Wall: 67.0764, 0.00253266/step, 0.000196985 hours remaining, 207.410156 MB of memory in use. ENERGY: 25520 310.4802 910.5213 1650.8375 40.3092 -264519.3036 31526.9766 66.3127 0.0000 11370.6181 -218643.2479 98.6119 -230013.8660 -218606.3219 98.2075 152.7826 191.2870 534015.7176 -2.3588 -2.4339 PRESSURE: 25560 -147.546 -6.46633 2.58834 50.5934 -214.121 7.99959 81.5496 25.573 -50.8572 GPRESSURE: 25560 -104.423 -56.4454 -68.6378 97.2901 -189.408 -31.9971 124.087 58.7968 -2.65063 PRESSAVG: 25560 82.4315 -16.8774 5.54324 25.4973 -86.6686 56.2364 30.1199 70.8025 61.3415 GPRESSAVG: 25560 82.3383 -23.1323 -1.22225 26.0002 -88.6289 50.4367 35.8475 71.3783 63.7851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25560 CPU: 67.1779, 0.00253737/step Wall: 67.1779, 0.00253738/step, 0.000169158 hours remaining, 207.410156 MB of memory in use. ENERGY: 25560 300.8551 919.1048 1663.6092 48.1760 -264020.2721 31066.4117 67.5241 0.0000 11317.0838 -218637.5075 98.1476 -229954.5913 -218600.5876 98.2210 -137.5079 -98.8270 534372.5959 19.0348 19.1648 PRESSURE: 25600 -128.919 64.3677 -77.7925 132.978 -183.851 -91.6999 29.6252 -61.5837 -100.019 GPRESSURE: 25600 -120.353 56.6929 -129.765 133.786 -107.04 -72.7515 48.2833 -68.2919 -63.5453 PRESSAVG: 25600 13.7354 56.0284 -46.6332 113.861 -56.3003 -17.0401 52.0786 11.682 41.5579 GPRESSAVG: 25600 10.9501 60.7969 -51.2206 115.039 -50.9622 -9.10821 55.964 10.3699 38.2762 TIMING: 25600 CPU: 67.2796, 0.00254221/step Wall: 67.2796, 0.00254221/step, 0.000141234 hours remaining, 207.410156 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: 25600 292.8333 919.4177 1659.1312 45.9346 -263984.9682 31023.0660 66.7364 0.0000 11361.6461 -218616.2028 98.5341 -229977.8490 -218580.0126 98.1697 -137.5962 -96.9791 533964.7782 -0.3357 -0.5786 PRESSURE: 25640 -97.0224 -28.5308 -94.5119 61.3126 36.6772 69.9204 -30.127 67.9515 208.634 GPRESSURE: 25640 -22.3363 -52.0253 -42.8955 70.1519 70.2243 74.7797 -52.5967 17.9396 226.62 PRESSAVG: 25640 -10.9005 5.91693 -51.776 87.9031 4.28187 -47.205 40.2209 -33.0242 -0.306509 GPRESSAVG: 25640 -8.24658 1.46558 -45.9844 86.7486 0.467927 -53.4889 33.6985 -28.2229 0.54814 TIMING: 25640 CPU: 67.3814, 0.00254572/step Wall: 67.3814, 0.00254572/step, 0.000113143 hours remaining, 207.410156 MB of memory in use. ENERGY: 25640 290.0988 932.5597 1647.7992 41.7312 -264214.0501 31306.5237 65.7205 0.0000 11337.7395 -218591.8775 98.3268 -229929.6170 -218555.7741 98.3700 49.4298 91.5027 533796.1144 -2.3084 -2.4102 PRESSURE: 25680 -94.0138 27.3977 -41.6545 82.8968 -7.02717 41.7093 -59.0823 9.56351 -185.126 GPRESSURE: 25680 -43.644 48.7954 -33.1042 83.6976 6.13742 59.9921 -28.2631 -30.0912 -135.642 PRESSAVG: 25680 -57.1063 25.8442 -83.5818 106.769 54.7878 54.0936 -64.4634 35.7382 28.7862 GPRESSAVG: 25680 -56.5637 29.1366 -78.4034 102.999 52.6123 56.7273 -65.2739 32.9838 29.6102 TIMING: 25680 CPU: 67.4829, 0.00253717/step Wall: 67.4829, 0.00253717/step, 8.45724e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 25680 289.1886 927.5063 1654.8152 45.0509 -264070.6833 31154.9353 64.2165 0.0000 11345.5956 -218589.3749 98.3949 -229934.9705 -218550.5226 98.1700 -95.3889 -57.7160 534283.3485 8.8226 8.5529 PRESSURE: 25720 -144.448 7.02927 -59.2895 35.5123 -50.939 85.0303 -76.147 43.9632 126.433 GPRESSURE: 25720 -88.9879 -12.7249 -70.4505 50.2586 -41.312 44.2868 -1.46525 -8.92874 184.36 PRESSAVG: 25720 -56.2336 17.5203 7.98452 58.2419 -50.1651 14.4588 -15.0325 -19.7217 106.58 GPRESSAVG: 25720 -55.2737 11.7481 1.95691 60.85 -50.4969 7.83362 -11.9201 -12.2479 105.992 TIMING: 25720 CPU: 67.5846, 0.00254325/step Wall: 67.5846, 0.00254325/step, 5.65168e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 25720 297.5110 935.9870 1650.6724 41.2301 -264129.3164 31225.7734 68.6805 0.0000 11379.4569 -218530.0050 98.6886 -229909.4619 -218495.6923 98.4089 -22.9845 18.0201 534299.4238 0.0603 0.0737 PRESSURE: 25760 -89.1846 -60.0799 19.0795 -70.754 -167.896 55.3084 32.2063 -22.7409 -36.7534 GPRESSURE: 25760 -95.3921 -53.9937 -7.34853 -45.6391 -109.922 124.922 56.5621 -46.8552 30.0329 PRESSAVG: 25760 5.50134 0.842334 -46.2886 5.00488 -81.8805 105.962 -53.7298 45.7958 92.4475 GPRESSAVG: 25760 3.68992 5.83191 -45.3254 6.30393 -78.124 106.618 -53.8391 42.324 90.7313 TIMING: 25760 CPU: 67.6862, 0.00253954/step Wall: 67.6862, 0.00253954/step, 2.82171e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 25760 298.7419 928.8518 1659.2942 43.3944 -264036.7257 31134.2809 71.3860 0.0000 11408.2785 -218492.4979 98.9385 -229900.7764 -218458.9709 98.9949 -97.9448 -58.4270 534614.2755 5.3561 5.4324 PRESSURE: 25800 -136.599 -15.621 -116.332 -6.09908 -43.5697 -31.2079 -102.95 -100.819 30.5278 GPRESSURE: 25800 -57.5556 -26.1168 -105.457 -20.9525 -34.8616 -54.4682 -102.63 -126.734 64.8492 PRESSAVG: 25800 -28.4641 -2.03049 -24.3757 -2.62289 -68.4298 45.0553 -5.52408 -32.3737 106.511 GPRESSAVG: 25800 -27.7516 0.303524 -24.4627 -5.0441 -70.4466 48.9368 -4.52452 -30.594 107.837 TIMING: 25800 CPU: 67.7876, 0.00253416/step Wall: 67.7876, 0.00253417/step, 0 hours remaining, 207.410156 MB of memory in use. ENERGY: 25800 301.1379 915.4700 1651.9157 41.8022 -264151.6707 31271.8214 69.6534 0.0000 11404.8336 -218495.0365 98.9086 -229899.8701 -218458.8538 98.8916 -49.8801 -9.1893 534268.8760 3.2058 3.2131 TCL: Setting parameter langevintemp to 102 TCL: Setting parameter langevinpistontemp to 102 TCL: Running for 600 steps PRESSURE: 25800 -136.777 -14.7258 -115.293 -5.20395 -44.6876 -28.5944 -101.912 -98.2057 30.6726 GPRESSURE: 25800 -57.937 -26.3674 -105.382 -21.2031 -34.6082 -54.4047 -102.556 -126.67 64.9795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 25800 301.1379 915.4700 1651.9157 41.8022 -264151.6693 31271.8213 69.6534 0.0000 11404.4866 -218495.3822 98.9056 -229899.8688 -218459.4169 98.9056 -50.2642 -9.1886 534268.8760 -50.2642 -9.1886 PRESSURE: 25840 49.25 40.6984 -64.2067 32.5457 -90.8533 122.854 -101.374 93.3217 91.9001 GPRESSURE: 25840 61.6179 41.5703 -97.0556 3.62043 -9.58561 168.432 -90.0224 60.0709 111.241 PRESSAVG: 25840 -20.9759 -8.83918 -52.5588 -7.16343 -8.17293 48.0986 -67.783 -1.99591 50.6361 GPRESSAVG: 25840 -18.6119 -11.6903 -48.2007 -5.98397 -10.2562 48.8654 -64.7605 -3.33777 50.6493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25840 CPU: 67.8951, 0.00254342/step Wall: 67.8951, 0.00254342/step, 0.000395644 hours remaining, 207.398438 MB of memory in use. ENERGY: 25840 290.6096 922.9170 1651.3986 42.4503 -264178.0366 31284.6583 67.2332 0.0000 11425.5419 -218493.2277 99.0882 -229918.7696 -218458.3919 98.8522 16.7656 54.4246 533967.0508 7.1624 7.2604 PRESSURE: 25880 -69.079 -41.5833 12.4451 -43.8804 -26.406 40.1716 -29.2417 48.5954 35.3783 GPRESSURE: 25880 -19.0971 -76.8611 54.4723 0.0915372 9.30657 -1.4821 -67.4361 79.3015 81.9426 PRESSAVG: 25880 -33.8456 15.5156 69.7833 5.71632 -64.4547 40.9796 31.4859 38.0935 90.6378 GPRESSAVG: 25880 -34.0041 11.9502 71.9395 3.08272 -62.8753 40.8909 23.995 37.7888 89.4717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25880 CPU: 67.9967, 0.0025397/step Wall: 67.9967, 0.0025397/step, 0.000366845 hours remaining, 207.398438 MB of memory in use. ENERGY: 25880 287.9655 910.0841 1650.9697 46.5385 -263972.9830 31182.5678 72.2284 0.0000 11359.2972 -218463.3319 98.5137 -229822.6291 -218426.3915 98.9211 -20.0356 24.0507 534236.2833 -2.5542 -2.4692 PRESSURE: 25920 -16.4093 -4.72418 134.207 4.79662 83.2327 159.526 68.0288 181.105 131.145 GPRESSURE: 25920 24.0828 60.8352 131.018 -5.42195 140.389 168.51 61.5492 144.109 150.723 PRESSAVG: 25920 -59.9 -68.2464 37.939 -60.0177 -24.3733 105.167 -17.8686 116.17 88.105 GPRESSAVG: 25920 -59.8415 -62.2241 34.483 -59.4723 -23.8567 104.138 -18.3849 120.73 87.4254 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25920 CPU: 68.0981, 0.00253352/step Wall: 68.0981, 0.00253352/step, 0.000337803 hours remaining, 207.398438 MB of memory in use. ENERGY: 25920 304.6791 933.8874 1655.1935 45.6914 -264274.1055 31372.2421 73.2096 0.0000 11440.4362 -218448.7663 99.2174 -229889.2024 -218411.7731 98.8947 65.9895 105.0648 533815.1428 1.2772 1.2424 PRESSURE: 25960 -189.443 -9.30944 -187.152 -23.4881 50.909 63.24 -198.302 47.9899 -137.286 GPRESSURE: 25960 -132.281 45.0763 -202.98 -95.5495 69.6914 37.0065 -163.861 63.9306 -93.3571 PRESSAVG: 25960 -117.814 -26.9145 -40.1924 -38.2266 111.515 84.8072 -84.0955 90.6018 -15.7277 GPRESSAVG: 25960 -120.018 -32.4167 -38.2922 -35.0492 111.185 86.4544 -82.7579 85.7606 -14.4747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25960 CPU: 68.2001, 0.00255016/step Wall: 68.2001, 0.00255016/step, 0.000311687 hours remaining, 207.398438 MB of memory in use. ENERGY: 25960 286.8801 931.0966 1655.3561 44.1703 -263971.9599 31127.9712 71.9069 0.0000 11448.6858 -218405.8930 99.2889 -229854.5788 -218370.7884 99.3467 -91.9398 -51.9824 534221.1700 -7.3422 -7.7694 PRESSURE: 26000 -56.2905 -11.525 -20.2479 -31.1274 150.171 68.1568 -3.35351 30.6684 126.041 GPRESSURE: 26000 -3.07792 -65.7008 -7.38193 -18.1569 151.977 133.344 -6.46087 12.0953 190.197 PRESSAVG: 26000 -156.491 -47.1952 -51.6974 -58.5645 59.2887 92.1929 -46.0738 67.856 66.2248 GPRESSAVG: 26000 -152.693 -44.7614 -55.2352 -62.3481 56.7108 89.7888 -45.3497 68.5548 66.2651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26000 CPU: 68.3031, 0.00257462/step Wall: 68.3031, 0.00257462/step, 0.000286068 hours remaining, 207.398438 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: 26000 288.7210 937.1875 1658.8801 43.1551 -264108.5921 31290.0541 71.2417 0.0000 11400.5370 -218418.8156 98.8714 -229819.3525 -218381.9935 99.1049 73.3070 113.0322 533802.3813 -10.3257 -9.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26040 -192.723 -22.8832 -71.8706 -83.0442 -152.225 150.993 -65.1448 147.094 3.41608 GPRESSURE: 26040 -163.376 1.0024 -76.4773 -126.817 -112.795 170.497 -67.2042 146.117 57.8379 PRESSAVG: 26040 -45.4835 16.1472 -160.559 -30.2125 21.2619 51.5549 -151.16 24.4098 55.0974 GPRESSAVG: 26040 -45.9595 19.4438 -158.035 -27.5633 22.2082 58.2691 -153.058 28.2776 54.1858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26040 CPU: 68.4344, 0.00328349/step Wall: 68.4344, 0.00328348/step, 0.000328348 hours remaining, 207.398438 MB of memory in use. ENERGY: 26040 290.3110 929.7188 1648.0699 43.3776 -263783.3965 31024.0634 70.1627 0.0000 11411.0012 -218366.6918 98.9621 -229777.6931 -218331.3829 99.3611 -113.8441 -72.7778 534338.5054 10.2920 10.1448 PRESSURE: 26080 12.3475 -40.5683 -66.2864 -75.3845 84.9757 24.5039 -4.81893 26.5784 -19.2124 GPRESSURE: 26080 46.2199 -54.3212 -65.5315 -38.8947 135.884 51.6414 -23.3503 31.3404 18.4238 PRESSAVG: 26080 -52.5016 -91.1783 7.1831 -143.25 6.52098 35.0879 44.2307 39.9588 48.4294 GPRESSAVG: 26080 -55.3006 -101.637 7.31633 -141.204 6.09327 32.9915 47.3425 35.9471 53.1937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26080 CPU: 68.5358, 0.00253491/step Wall: 68.5358, 0.00253491/step, 0.000225325 hours remaining, 207.398438 MB of memory in use. ENERGY: 26080 281.8225 936.7295 1651.8348 46.8824 -264082.2764 31212.1006 70.7130 0.0000 11526.0476 -218356.1459 99.9599 -229882.1935 -218319.8943 99.4373 26.0369 66.8424 533877.6974 0.8163 1.3288 PRESSURE: 26120 174.757 24.5736 -61.3251 13.3874 -180.319 83.5905 13.1823 84.3004 119.67 GPRESSURE: 26120 206.283 16.3167 -32.8291 35.0918 -127.162 29.8565 -7.83905 110.242 156.458 PRESSAVG: 26120 67.1067 -1.98905 -72.6448 -20.4432 -85.7775 31.9226 2.9935 34.5909 -25.8345 GPRESSAVG: 26120 67.8966 3.56709 -75.3843 -24.3053 -81.791 27.0376 4.9636 43.7247 -31.3203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26120 CPU: 68.6378, 0.00255039/step Wall: 68.6378, 0.00255039/step, 0.000198364 hours remaining, 207.398438 MB of memory in use. ENERGY: 26120 292.3114 914.3005 1642.8177 43.0953 -264181.6383 31387.1502 65.9274 0.0000 11472.9718 -218363.0640 99.4996 -229836.0358 -218324.8889 99.6656 38.0362 78.5262 533741.9826 -14.8351 -15.0716 PRESSURE: 26160 -19.6209 34.9531 -2.39506 -7.37782 21.4695 88.4227 61.1025 77.0022 -49.7125 GPRESSURE: 26160 29.8685 -14.0235 -13.4636 -2.22322 50.5349 65.3184 94.4294 64.4476 -9.6181 PRESSAVG: 26160 -24.5977 51.4004 -55.4099 24.9078 -23.1626 89.7767 18.6402 85.1009 7.80044 GPRESSAVG: 26160 -19.5666 48.3401 -53.1038 29.0898 -27.9372 97.5145 17.3782 69.6646 8.50201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26160 CPU: 68.7397, 0.00254725/step Wall: 68.7397, 0.00254725/step, 0.000169817 hours remaining, 207.398438 MB of memory in use. ENERGY: 26160 300.9142 908.9517 1644.1662 45.2197 -264004.7185 31217.6971 63.0415 0.0000 11480.7030 -218344.0252 99.5666 -229824.7282 -218306.9101 99.5344 -15.9546 23.5951 533894.2176 -13.3199 -13.0006 PRESSURE: 26200 -287.378 97.1752 -68.9191 97.9889 80.3895 155.554 -24.1087 126.376 8.53432 GPRESSURE: 26200 -258.484 150.92 -68.6681 103.891 146.298 175.471 -72.2943 92.9288 31.5906 PRESSAVG: 26200 -114.594 43.9403 -95.4085 22.1436 5.0303 114.205 -45.5487 90.0238 110.862 GPRESSAVG: 26200 -118.979 49.2449 -101.586 17.8662 9.4247 105.165 -45.3082 95.2221 109.991 TIMING: 26200 CPU: 68.842, 0.00255674/step Wall: 68.842, 0.00255674/step, 0.000142041 hours remaining, 207.398438 MB of memory in use. ENERGY: 26200 293.2056 944.8734 1653.0051 42.8461 -263956.2003 31197.5065 69.0486 0.0000 11435.8582 -218319.8569 99.1777 -229755.7150 -218285.6105 99.5420 -66.1514 -26.8654 534330.6991 0.4327 0.1453 PRESSURE: 26240 1.86885 26.2257 9.72712 48.3021 -5.79761 45.5126 44.1554 5.03051 -62.3092 GPRESSURE: 26240 7.02657 10.5464 0.157582 59.4951 38.1057 141.675 50.4251 -14.951 12.4358 PRESSAVG: 26240 -97.9001 49.9909 -37.8054 60.0901 29.6164 75.396 10.0404 45.5339 54.1617 GPRESSAVG: 26240 -101.08 49.538 -37.4281 57.8126 31.6964 83.7767 15.2227 42.8261 55.8268 TIMING: 26240 CPU: 68.9443, 0.00255782/step Wall: 68.9443, 0.00255782/step, 0.000113681 hours remaining, 207.398438 MB of memory in use. ENERGY: 26240 285.2594 928.7559 1645.1548 47.1360 -264042.4999 31277.6792 65.8897 0.0000 11500.6190 -218292.0060 99.7393 -229792.6250 -218256.3775 99.6350 -22.0793 19.1893 534120.6072 -4.7073 -4.5191 PRESSURE: 26280 -261.785 -100.471 61.8209 -22.0316 -126.253 118.6 42.2697 76.3202 -3.64361 GPRESSURE: 26280 -216.319 -109.699 73.3111 0.109466 -90.4703 167.743 -40.7107 48.315 34.9693 PRESSAVG: 26280 -61.1603 -5.36618 -43.338 48.119 -3.51777 88.8321 -41.8941 42.1492 75.1867 GPRESSAVG: 26280 -62.6722 -7.60399 -37.6141 51.3266 -5.09351 86.871 -51.9036 46.215 78.0529 TIMING: 26280 CPU: 69.0467, 0.00256015/step Wall: 69.0467, 0.00256015/step, 8.53383e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 26280 300.6605 931.8218 1655.0921 45.0056 -263965.2504 31116.1225 69.5686 0.0000 11554.1364 -218292.8428 100.2035 -229846.9792 -218258.8162 99.8535 -130.5604 -90.6065 534215.4953 3.5029 3.4291 PRESSURE: 26320 48.265 12.3503 -97.646 118.769 -109.926 -85.7434 -150.218 -93.8521 154.589 GPRESSURE: 26320 95.608 41.552 -84.4847 133.774 -91.5516 -92.4481 -135.244 -94.7571 213.779 PRESSAVG: 26320 -15.487 -48.847 -5.87379 38.3733 -68.8818 -8.48042 -40.4711 -39.8278 70.7869 GPRESSAVG: 26320 -12.3803 -46.5524 -6.05088 38.8649 -69.6716 -8.37637 -35.2718 -38.5862 69.1957 TIMING: 26320 CPU: 69.1483, 0.00253934/step Wall: 69.1483, 0.00253934/step, 5.64298e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 26320 302.4953 925.6951 1660.9837 41.5379 -264120.6212 31353.1157 62.2788 0.0000 11469.8352 -218304.6796 99.4724 -229774.5148 -218270.4000 99.9299 30.9757 72.6117 534153.8247 -4.5273 -4.2854 PRESSURE: 26360 -55.948 -38.3505 -58.294 50.2009 -115.542 -15.352 -78.5583 16.3494 87.6447 GPRESSURE: 26360 -2.37156 -59.8926 -68.0653 81.1961 -85.2282 -6.68193 -120.332 -4.83354 127.465 PRESSAVG: 26360 -45.6377 -46.1149 -54.5729 56.688 -88.0686 71.0082 -91.983 88.64 138.806 GPRESSAVG: 26360 -42.727 -42.6684 -52.7831 57.3901 -91.8528 74.5873 -97.074 84.3955 138.841 TIMING: 26360 CPU: 69.2505, 0.00255464/step Wall: 69.2505, 0.00255464/step, 2.83849e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 26360 296.1562 917.2960 1661.9392 44.6812 -263956.9656 31171.9667 64.1574 0.0000 11515.3161 -218285.4528 99.8668 -229800.7688 -218252.7004 99.8652 -27.9483 13.2883 534398.8967 1.7000 1.4205 PRESSURE: 26400 174.222 -81.0665 -195.233 -37.3465 18.4902 114.656 -206.902 154.035 140.614 GPRESSURE: 26400 198.38 -119.971 -181.862 -59.1122 47.7693 119.107 -214.277 121.59 214.376 PRESSAVG: 26400 46.809 3.17235 -131.268 70.4367 -49.829 23.6421 -145.87 61.7376 31.798 GPRESSAVG: 26400 43.7109 4.28271 -133.544 63.6133 -45.8158 24.1171 -137.878 62.7017 30.909 TIMING: 26400 CPU: 69.3515, 0.00252738/step Wall: 69.3515, 0.00252738/step, 0 hours remaining, 207.398438 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: 26400 293.5022 937.6540 1650.3638 37.5943 -264104.2292 31354.7277 66.7769 0.0000 11501.8382 -218261.7721 99.7499 -229763.6103 -218226.0208 99.6967 111.1086 153.5085 533886.4184 9.5927 9.6014 TCL: Setting parameter langevintemp to 103 TCL: Setting parameter langevinpistontemp to 103 TCL: Running for 600 steps PRESSURE: 26400 174.647 -78.3683 -195.08 -34.6479 22.1118 112.674 -206.749 152.054 141.743 GPRESSURE: 26400 198.142 -119.763 -181.74 -58.9038 47.944 118.885 -214.156 121.367 214.504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26400 293.5022 937.6540 1650.3638 37.5943 -264104.2288 31354.7277 66.7769 0.0000 11501.4945 -218262.1154 99.7469 -229763.6099 -218227.5079 99.7469 112.8340 153.5299 533886.4184 112.8340 153.5299 PRESSURE: 26440 -56.6975 16.0072 -54.3685 53.6127 -244.7 -56.9793 -75.8696 -12.4517 -92.1459 GPRESSURE: 26440 -27.8063 -4.53488 -109.906 112.015 -191.105 -70.352 -123.227 6.78811 -59.4402 PRESSAVG: 26440 23.5369 -29.9705 -125.628 2.85465 -123.777 7.0142 -138.559 49.5422 75.4462 GPRESSAVG: 26440 24.9024 -34.7256 -127.09 7.80736 -124.255 2.07858 -144.436 51.7284 74.5296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26440 CPU: 69.459, 0.00254201/step Wall: 69.459, 0.00254201/step, 0.000395424 hours remaining, 207.398438 MB of memory in use. ENERGY: 26440 285.7582 926.4930 1642.2009 43.0194 -263673.2929 30991.1911 65.3269 0.0000 11473.1828 -218246.1207 99.5014 -229719.3034 -218212.0508 99.9720 -131.1812 -92.7838 534588.7909 -8.2646 -8.2743 PRESSURE: 26480 106.883 62.9707 -75.9768 109.937 51.0258 146.768 -91.834 158.085 -14.4049 GPRESSURE: 26480 151.816 70.2065 -50.9354 85.2208 71.336 151.961 -101.049 158.982 42.2171 PRESSAVG: 26480 29.0669 -14.4968 -75.2294 31.5684 3.59056 63.2679 -101.32 95.5375 -1.57332 GPRESSAVG: 26480 29.6994 -13.2997 -72.8338 30.7087 0.688441 64.3566 -103.732 94.1114 0.320116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26480 CPU: 69.5603, 0.00253229/step Wall: 69.5603, 0.00253229/step, 0.000365775 hours remaining, 207.398438 MB of memory in use. ENERGY: 26480 286.9055 950.6071 1654.4693 39.6549 -264099.8849 31297.1241 71.7790 0.0000 11577.7937 -218221.5514 100.4086 -229799.3451 -218186.8084 100.1655 47.8347 88.4564 533855.3443 10.3614 10.2360 PRESSURE: 26520 -26.9792 52.5447 -58.5347 56.6121 35.7785 113.093 -51.0984 77.424 250.53 GPRESSURE: 26520 -16.1895 81.9408 -36.2742 47.2848 102.026 139.015 -63.3895 78.9522 294.816 PRESSAVG: 26520 -12.0749 50.9734 -68.2947 83.3583 -45.546 121.146 -75.9291 109.849 77.6781 GPRESSAVG: 26520 -12.1385 48.0253 -68.6115 83.8554 -42.7468 113.975 -71.5798 116.978 75.6938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26520 CPU: 69.6621, 0.00254713/step Wall: 69.6621, 0.00254713/step, 0.000339617 hours remaining, 207.398438 MB of memory in use. ENERGY: 26520 297.1601 949.7534 1648.9900 38.2786 -264098.0852 31292.4903 74.6863 0.0000 11539.6897 -218257.0368 100.0782 -229796.7265 -218221.1387 100.2095 86.4430 126.8841 533308.5060 6.6857 6.9362 PRESSURE: 26560 35.1457 -97.2193 -135.851 -105.366 -187.269 107.217 -85.6623 80.6434 3.80945 GPRESSURE: 26560 59.1225 -83.063 -119.384 -63.616 -148.109 145.838 -82.3847 67.4365 61.357 PRESSAVG: 26560 -13.9273 -11.0929 -58.5776 -13.2042 -39.8215 83.3573 -16.403 47.4623 88.1932 GPRESSAVG: 26560 -12.4541 -6.9784 -55.0493 -9.4041 -44.3077 86.9408 -19.8111 46.6217 90.3153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26560 CPU: 69.764, 0.00254689/step Wall: 69.764, 0.00254689/step, 0.000311287 hours remaining, 207.398438 MB of memory in use. ENERGY: 26560 295.8889 913.8735 1665.1393 40.2653 -263811.1657 31039.4684 71.3062 0.0000 11520.9152 -218264.3090 99.9154 -229785.2242 -218226.8708 100.0237 -49.4378 -9.2099 533673.5737 11.4814 11.1845 PRESSURE: 26600 113.902 45.697 -143.485 85.6983 -163.398 0.318882 -115.223 -23.3687 224.299 GPRESSURE: 26600 157.546 57.2398 -139.451 83.6045 -115.418 -73.9556 -88.3041 15.6111 249.074 PRESSAVG: 26600 22.1118 14.6117 -50.8332 30.178 -108.009 92.5319 -13.323 64.5656 82.409 GPRESSAVG: 26600 19.0165 12.1259 -57.2566 32.0616 -108.401 94.0454 -15.0906 61.126 85.7925 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26600 CPU: 69.8659, 0.00254713/step Wall: 69.8659, 0.00254713/step, 0.000283014 hours remaining, 207.398438 MB of memory in use. ENERGY: 26600 290.7097 939.6523 1645.7969 49.2587 -264051.3645 31284.1477 67.9655 0.0000 11568.8767 -218204.9570 100.3313 -229773.8338 -218168.2496 99.9145 58.2678 97.0672 533578.9459 -1.1627 -1.1975 PRESSURE: 26640 -197.683 -34.7461 -82.6383 5.37825 11.4056 41.2204 -93.5636 38.8403 -35.2774 GPRESSURE: 26640 -128.884 7.22206 -97.1233 -16.329 33.7952 22.1719 -93.8017 111.327 2.00682 PRESSAVG: 26640 -60.102 -6.00156 -80.1924 44.334 -24.232 57.2848 -71.4171 42.8061 65.2433 GPRESSAVG: 26640 -61.5796 -6.96772 -78.6152 39.8564 -20.9332 56.9623 -63.0542 39.2332 63.4825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26640 CPU: 69.9679, 0.00254884/step Wall: 69.9679, 0.00254884/step, 0.000254884 hours remaining, 207.398438 MB of memory in use. ENERGY: 26640 289.1817 930.4166 1654.7057 44.8113 -263845.8223 31108.1640 66.0859 0.0000 11577.3641 -218175.0932 100.4049 -229752.4572 -218139.2997 100.3977 -73.8516 -31.0275 534467.7160 -6.3636 -6.3434 PRESSURE: 26680 72.5391 2.73513 -112.714 2.3449 24.2726 116.725 -174.968 125.436 -61.0498 GPRESSURE: 26680 110.264 34.6858 -73.5443 -57.5575 98.0549 93.2374 -161.364 111.418 -46.4189 PRESSAVG: 26680 64.2952 -3.58406 -103.063 13.5849 -60.4885 20.7572 -142.509 25.2114 -17.1467 GPRESSAVG: 26680 66.8469 -2.11548 -103.349 12.154 -62.8829 19.5563 -150.236 26.1863 -16.3559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26680 CPU: 70.07, 0.0025531/step Wall: 70.07, 0.0025531/step, 0.000226942 hours remaining, 207.398438 MB of memory in use. ENERGY: 26680 304.3189 929.0424 1647.9123 47.3052 -263995.0766 31287.7775 61.9082 0.0000 11530.4059 -218186.4062 99.9977 -229716.8121 -218151.2569 100.4991 11.9206 53.9668 534286.5269 -4.4467 -4.1306 PRESSURE: 26720 190.142 53.3365 -56.637 51.42 10.0136 17.2099 -109.303 -7.21402 77.2875 GPRESSURE: 26720 188.63 74.1178 -89.574 15.5234 72.8417 15.6246 -138.862 15.018 136.026 PRESSAVG: 26720 -1.22488 8.88398 -65.9107 12.9248 33.8901 74.7604 -122.364 76.5147 -17.1811 GPRESSAVG: 26720 -2.94599 8.30507 -69.6173 12.9959 39.7868 74.3883 -123.742 81.7158 -21.5679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26720 CPU: 70.172, 0.00254998/step Wall: 70.172, 0.00254998/step, 0.000198332 hours remaining, 207.398438 MB of memory in use. ENERGY: 26720 310.0588 931.8232 1665.8692 43.2859 -264109.6325 31335.7242 69.0950 0.0000 11605.4004 -218148.3757 100.6481 -229753.7762 -218110.7346 100.3605 92.4811 132.4991 534162.9712 5.1614 5.0909 PRESSURE: 26760 -384.541 3.35261 -23.7238 -90.3961 -151.4 180.306 -81.9707 122.059 -66.5173 GPRESSURE: 26760 -353.586 -5.05953 -14.2706 -124.197 -99.5062 177.925 -82.2359 80.5384 -27.6555 PRESSAVG: 26760 -62.5581 -3.95953 -40.2279 -53.8135 -0.134404 110.973 -93.3751 65.3373 50.5297 GPRESSAVG: 26760 -63.234 2.91619 -34.5835 -58.3572 -2.16285 112.739 -92.6832 62.1378 53.7843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26760 CPU: 70.2737, 0.00254297/step Wall: 70.2737, 0.00254297/step, 0.000169532 hours remaining, 207.398438 MB of memory in use. ENERGY: 26760 294.0344 918.2364 1651.3661 38.9988 -263701.5537 31045.0538 74.6037 0.0000 11543.4933 -218135.7673 100.1112 -229679.2605 -218098.6734 100.5301 -200.8195 -160.2493 534895.4198 -4.0543 -3.8709 PRESSURE: 26800 -119.266 97.1564 51.6998 3.56889 -157.316 142.935 5.66871 117.363 -76.7462 GPRESSURE: 26800 -43.092 91.3547 54.1915 -12.0453 -121.002 125.789 -26.526 129.016 -68.1807 PRESSAVG: 26800 -114.564 77.8444 -19.635 -24.4388 28.0136 96.1591 -81.6297 45.8574 92.1495 GPRESSAVG: 26800 -113.664 69.4818 -25.0976 -18.1914 25.0362 92.6167 -75.9706 47.6143 94.1126 TIMING: 26800 CPU: 70.3753, 0.00253942/step Wall: 70.3753, 0.00253942/step, 0.000141079 hours remaining, 207.398438 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: 26800 285.4893 910.2024 1665.9414 41.7364 -263809.6035 31098.6397 72.0106 0.0000 11574.7030 -218160.8807 100.3818 -229735.5838 -218124.0488 100.5035 -117.7764 -77.4250 534984.7364 1.8664 1.8283 PRESSURE: 26840 46.5981 129.293 -97.2437 35.9169 60.1854 118.56 -59.2437 115.34 75.7047 GPRESSURE: 26840 137.144 142.058 -85.8364 28.7776 83.3335 127.031 -63.9675 71.456 85.1959 PRESSAVG: 26840 30.5817 6.84562 -67.1421 -87.3726 -10.9925 69.8177 -67.9896 57.0029 15.4957 GPRESSAVG: 26840 33.0923 7.19269 -62.808 -86.3919 -10.4195 69.257 -72.5901 55.1111 12.0962 TIMING: 26840 CPU: 70.4766, 0.0025333/step Wall: 70.4766, 0.0025333/step, 0.000112591 hours remaining, 207.398438 MB of memory in use. ENERGY: 26840 299.1360 936.4308 1652.0354 44.3468 -264004.5996 31294.0381 67.6956 0.0000 11556.7513 -218154.1655 100.2261 -229710.9168 -218118.0239 100.6192 60.8294 101.8910 534228.7509 11.6949 11.5897 PRESSURE: 26880 -76.8006 24.5608 -79.2995 -12.5493 -105.701 77.9341 29.4672 81.6244 -139.507 GPRESSURE: 26880 -52.0947 -29.596 -70.5415 -9.06039 -73.4592 57.7707 17.5264 108.103 -80.1742 PRESSAVG: 26880 -26.2839 79.6225 -51.285 2.43938 -13.3967 64.3657 20.972 68.9822 62.9388 GPRESSAVG: 26880 -27.302 78.2024 -56.508 5.75403 -12.4626 64.6848 25.0741 68.7778 63.7532 TIMING: 26880 CPU: 70.5787, 0.00255132/step Wall: 70.5787, 0.00255132/step, 8.50441e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 26880 290.8265 934.2094 1648.3958 42.5181 -263879.7460 31156.9477 72.6486 0.0000 11552.5604 -218181.6395 100.1898 -229734.1999 -218145.6245 100.3449 -107.3362 -68.5760 534588.6949 7.7527 7.9962 PRESSURE: 26920 126.892 77.8222 -46.7176 139.222 -138.26 48.9065 34.4473 36.1603 24.4627 GPRESSURE: 26920 171.749 16.2497 -88.9393 160.914 -116.975 2.39605 66.2732 40.2582 80.3141 PRESSAVG: 26920 23.6812 81.8652 -85.5894 103.901 -64.8649 41.2487 14.4469 40.8941 9.52267 GPRESSAVG: 26920 24.0447 82.9574 -80.3266 97.6992 -64.9731 37.97 11.5002 41.3821 7.87346 TIMING: 26920 CPU: 70.6808, 0.00255321/step Wall: 70.6808, 0.00255321/step, 5.6738e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 26920 285.9928 926.5851 1658.0069 46.8228 -264062.9265 31298.3267 73.6790 0.0000 11641.9001 -218131.6131 100.9646 -229773.5132 -218094.8062 100.6724 4.3650 45.0292 534494.0889 -10.5537 -11.0183 PRESSURE: 26960 189.924 108.747 -84.7521 164.618 86.8089 14.9228 -55.0649 -17.8377 40.2358 GPRESSURE: 26960 250.736 108.366 -164.998 169.067 98.6018 33.4759 -65.3883 -14.9765 85.2035 PRESSAVG: 26960 2.41079 12.1011 -48.7892 74.3417 -56.1425 -3.91641 2.13571 -29.4084 17.5339 GPRESSAVG: 26960 0.423312 13.6743 -54.0309 74.3593 -56.2616 -4.31848 4.00735 -26.2829 19.822 TIMING: 26960 CPU: 70.7829, 0.002553/step Wall: 70.7829, 0.002553/step, 2.83667e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 26960 282.8389 961.2764 1647.2555 48.9705 -264159.4613 31417.6615 71.2404 0.0000 11600.3277 -218129.8903 100.6041 -229730.2180 -218096.2622 100.4053 105.6562 144.8471 533761.4800 -12.0659 -12.0054 PRESSURE: 27000 -89.7077 52.2353 -3.10058 54.0228 -78.9001 126.004 50.2593 84.9604 48.2747 GPRESSURE: 27000 -32.5802 5.41916 -10.5553 91.9534 -65.1206 138.592 81.8485 40.9752 106.422 PRESSAVG: 27000 53.4276 60.5824 -80.3778 99.2749 -93.9993 49.9282 -45.6359 13.832 99.7582 GPRESSAVG: 27000 57.1273 58.2746 -81.4081 100.305 -94.7476 49.9126 -44.415 13.8071 97.1947 TIMING: 27000 CPU: 70.8859, 0.00257489/step Wall: 70.8859, 0.00257489/step, 0 hours remaining, 207.398438 MB of memory in use. ENERGY: 27000 292.5152 943.2384 1643.1391 48.8999 -263894.3016 31217.5014 70.8654 0.0000 11550.4074 -218127.7349 100.1711 -229678.1423 -218091.2243 100.5164 -40.1110 2.9072 534366.1136 19.7288 19.8581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 104 TCL: Setting parameter langevinpistontemp to 104 TCL: Running for 600 steps PRESSURE: 27000 -91.4753 52.7546 -3.53059 54.5424 -80.7953 124.897 49.8291 83.8537 52.2386 GPRESSURE: 27000 -32.6496 5.25757 -10.7144 91.792 -65.0359 138.665 81.6891 41.0485 106.534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 27000 292.5152 943.2384 1643.1391 48.8999 -263894.3009 31217.5014 70.8654 0.0000 11550.0567 -218128.0849 100.1681 -229678.1416 -218092.3625 100.1681 -40.0107 2.9495 534366.1136 -40.0107 2.9495 PRESSURE: 27040 35.0836 -2.74946 -97.2666 -31.5208 -44.5106 41.0263 -52.0502 8.64095 -23.2883 GPRESSURE: 27040 51.4617 28.4908 -77.8634 -92.5199 2.9381 30.571 -87.8053 31.5315 34.2403 PRESSAVG: 27040 -21.3237 8.34444 -78.231 -8.89897 -23.5443 89.9746 -19.4502 49.0352 17.8739 GPRESSAVG: 27040 -24.9718 14.1557 -72.3467 -13.4926 -20.3669 92.7884 -20.0553 50.1222 18.6308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27040 CPU: 71.008, 0.00254545/step Wall: 71.008, 0.00254544/step, 0.000395958 hours remaining, 207.398438 MB of memory in use. ENERGY: 27040 287.6522 929.6295 1651.1916 41.8656 -263917.4259 31193.9109 68.6422 0.0000 11614.0900 -218130.4439 100.7234 -229744.5339 -218094.3132 100.5093 -10.9051 29.5467 534297.1940 -8.9980 -8.9026 PRESSURE: 27080 -26.2854 156.058 -74.2549 112.008 -32.9246 98.165 -111.496 77.1007 -45.5988 GPRESSURE: 27080 37.8617 134.614 -48.0401 126.914 -27.7094 80.6411 -85.0597 86.7453 13.6086 PRESSAVG: 27080 -32.7022 54.8039 -21.976 16.9853 -35.5416 -8.32116 -12.9667 -37.7751 47.1383 GPRESSAVG: 27080 -32.975 47.361 -24.8019 21.9269 -37.7916 -7.10904 -13.1322 -41.4669 48.7239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27080 CPU: 71.1097, 0.00254345/step Wall: 71.1097, 0.00254345/step, 0.000367387 hours remaining, 207.398438 MB of memory in use. ENERGY: 27080 305.8836 923.2180 1650.0436 38.6936 -264038.6374 31287.3798 65.3363 0.0000 11676.1333 -218091.9492 101.2615 -229768.0825 -218056.5921 100.6336 -34.9363 7.9203 534030.5903 -7.0352 -7.3476 PRESSURE: 27120 34.3256 72.1821 41.1308 -1.39678 -106.539 -76.5652 -73.3118 -83.5556 119.706 GPRESSURE: 27120 73.1351 73.8791 41.0155 2.78598 -60.0932 -151.938 -93.2823 -89.0236 156.636 PRESSAVG: 27120 29.7393 63.7204 -20.2451 7.32918 -46.1719 73.8342 -100.4 62.5973 35.9812 GPRESSAVG: 27120 28.2582 71.7098 -17.0539 2.33506 -45.512 70.257 -103.491 66.4111 37.3375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27120 CPU: 71.2113, 0.00253802/step Wall: 71.2113, 0.00253802/step, 0.000338403 hours remaining, 207.398438 MB of memory in use. ENERGY: 27120 307.1868 924.7003 1650.5508 46.9496 -264111.1321 31393.4599 66.1600 0.0000 11634.3888 -218087.7360 100.8995 -229722.1248 -218050.3438 101.2179 15.8307 56.5592 534483.6609 6.5162 6.6946 PRESSURE: 27160 -46.2444 81.6193 -12.9589 8.53192 -47.8645 205 -102.7 174.79 30.8665 GPRESSURE: 27160 0.23437 141.639 -42.4289 2.07123 -22.7949 226.468 -41.9216 185.644 83.9366 PRESSAVG: 27160 -44.3062 126.356 80.3572 51.391 -71.7255 81.9055 -34.0365 64.5839 72.1851 GPRESSAVG: 27160 -45.1762 125.44 80.8398 57.3616 -71.1626 82.3527 -29.3926 65.8422 72.0366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27160 CPU: 71.3133, 0.00255107/step Wall: 71.3133, 0.00255107/step, 0.000311798 hours remaining, 207.398438 MB of memory in use. ENERGY: 27160 296.2867 919.7994 1647.0388 43.1758 -263902.0430 31229.4422 66.6250 0.0000 11624.1750 -218075.5002 100.8109 -229699.6752 -218038.3699 101.0007 -21.0808 20.4587 534316.8224 -14.6155 -14.7674 PRESSURE: 27200 -177.23 44.0773 -22.1222 -22.0879 -99.9262 -18.6542 -14.0183 -22.069 -31.5011 GPRESSURE: 27200 -111.091 38.4416 -47.1096 -4.09775 -75.6921 -18.2972 -4.66281 -80.3428 1.19583 PRESSAVG: 27200 -20.1731 34.9237 -63.8185 -36.3759 -52.3998 60.9311 -101.09 38.2021 87.2822 GPRESSAVG: 27200 -20.0917 32.0725 -63.9107 -38.1132 -52.7898 66.1832 -104.267 30.7445 87.1347 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27200 CPU: 71.4149, 0.00253901/step Wall: 71.4149, 0.00253901/step, 0.000282112 hours remaining, 207.398438 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: 27200 305.2814 953.6088 1653.6636 47.5382 -263747.1814 31064.3043 68.4935 0.0000 11605.5802 -218048.7114 100.6496 -229654.2916 -218012.0456 100.8078 -102.8856 -61.8623 534514.2949 4.9031 4.7511 PRESSURE: 27240 -9.28351 89.4377 -101.639 101.893 -136.065 14.3128 -44.9639 44.5159 37.2681 GPRESSURE: 27240 56.7938 27.2685 -65.8936 98.091 -89.5245 44.8986 -55.3665 32.5206 45.1509 PRESSAVG: 27240 -7.02388 66.0673 -55.9292 37.5126 -27.6156 14.1402 -12.2897 39.2261 54.2395 GPRESSAVG: 27240 -7.66303 65.0522 -55.0257 40.5074 -28.6527 16.1051 -12.5128 41.8019 55.4267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27240 CPU: 71.5164, 0.00253882/step Wall: 71.5164, 0.00253882/step, 0.000253882 hours remaining, 207.398438 MB of memory in use. ENERGY: 27240 302.7543 941.3718 1666.3788 42.7643 -263867.6702 31155.6844 70.9695 0.0000 11646.0166 -218041.7306 101.0003 -229687.7472 -218004.4754 100.9120 -36.0269 4.1401 534543.2436 6.5333 6.3703 PRESSURE: 27280 -130.879 80.8719 -126.743 120.602 -115.99 56.8239 -77.1379 89.4484 -116.251 GPRESSURE: 27280 -64.9976 98.1689 -56.462 89.6993 -91.7182 -39.2245 -101.157 114.539 -83.1075 PRESSAVG: 27280 31.5529 54.0184 -82.0055 79.6397 -47.341 88.3214 -32.4147 113.241 -11.0064 GPRESSAVG: 27280 34.8852 56.1701 -84.5687 78.7796 -50.521 87.041 -32.6779 111.076 -11.4097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27280 CPU: 71.6187, 0.00255608/step Wall: 71.6187, 0.00255608/step, 0.000227207 hours remaining, 207.398438 MB of memory in use. ENERGY: 27280 313.3300 933.2571 1662.0995 44.1667 -263818.0449 31067.2238 69.8143 0.0000 11707.9580 -218020.1956 101.5375 -229728.1536 -217987.2206 101.3850 -121.0402 -79.9411 534644.3087 -8.9315 -9.0152 PRESSURE: 27320 105.687 123.617 -46.203 179.49 -143.661 39.9102 8.44226 61.1916 44.2321 GPRESSURE: 27320 117.658 105.328 9.6798 175.763 -86.9464 3.33424 19.6642 97.8043 104.523 PRESSAVG: 27320 -33.0169 22.2671 -90.3034 75.5742 -13.5965 29.259 -39.3325 56.5349 79.6702 GPRESSAVG: 27320 -32.5995 20.9234 -88.9744 77.1315 -12.1812 27.0351 -41.3144 55.9045 77.4093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27320 CPU: 71.7204, 0.00254433/step Wall: 71.7204, 0.00254432/step, 0.000197892 hours remaining, 207.398438 MB of memory in use. ENERGY: 27320 301.5506 941.7138 1640.4268 47.7905 -263895.3806 31203.2852 72.9353 0.0000 11676.6032 -218011.0753 101.2656 -229687.6785 -217977.0151 101.2546 2.0859 45.0782 534288.9040 11.0190 10.8762 PRESSURE: 27360 72.5429 43.1493 -43.9633 85.131 -73.0851 62.461 25.4915 37.2182 -130.802 GPRESSURE: 27360 97.4342 8.21341 -45.41 89.3168 -50.349 -26.3203 35.5292 79.0931 -54.6659 PRESSAVG: 27360 70.78 66.3375 -50.8766 120.957 -140.417 37.0982 17.702 41.3822 64.3704 GPRESSAVG: 27360 71.7286 65.6646 -49.6317 119.23 -139.162 36.87 17.9427 44.5201 62.4446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27360 CPU: 71.8225, 0.00255116/step Wall: 71.8225, 0.00255116/step, 0.000170077 hours remaining, 207.398438 MB of memory in use. ENERGY: 27360 300.6515 935.7238 1645.6246 43.9235 -263829.9827 31174.0323 72.7341 0.0000 11667.9603 -217989.3326 101.1906 -229657.2929 -217955.3192 101.1526 -43.7812 -2.5269 534592.9734 -1.7555 -1.6629 PRESSURE: 27400 213.408 -29.1253 -136.549 10.5014 -100.815 145.144 -62.9344 70.9376 -36.1818 GPRESSURE: 27400 249.563 -46.4905 -168.564 -2.17806 -38.843 154.678 -4.9425 103.726 -1.58255 PRESSAVG: 27400 99.4967 33.7693 -116.578 66.8182 -64.9312 129.363 -40.5375 74.2567 -57.597 GPRESSAVG: 27400 99.5718 30.1694 -116.952 68.9314 -61.1287 130.528 -39.8396 71.5796 -61.5191 TIMING: 27400 CPU: 71.9245, 0.00254992/step Wall: 71.9245, 0.00254993/step, 0.000141663 hours remaining, 207.398438 MB of memory in use. ENERGY: 27400 302.3430 946.3702 1652.0140 46.0310 -263896.7195 31243.0023 70.2713 0.0000 11664.5855 -217972.1023 101.1613 -229636.6878 -217935.8979 101.2786 25.4704 69.7125 534599.0933 -7.6772 -7.6920 PRESSURE: 27440 -77.663 -29.0436 -61.2387 80.4825 -51.5556 108.483 -14.4061 53.9521 -56.1508 GPRESSURE: 27440 -31.558 -13.5475 -118.894 62.8871 -25.707 98.0737 -26.543 67.2102 -8.82917 PRESSAVG: 27440 7.70506 -55.534 -141.961 20.5379 10.6054 52.8045 -85.8624 -16.376 17.5309 GPRESSAVG: 27440 7.93159 -48.4867 -146.696 20.7652 7.91033 53.255 -84.7096 -13.9395 19.7632 TIMING: 27440 CPU: 72.0262, 0.00254339/step Wall: 72.0262, 0.00254339/step, 0.000113039 hours remaining, 207.398438 MB of memory in use. ENERGY: 27440 278.9211 963.0959 1644.5182 42.7581 -263769.0974 31088.2760 66.4131 0.0000 11740.7082 -217944.4067 101.8215 -229685.1149 -217905.6724 101.4249 -61.7898 -22.0314 534836.2093 11.9471 11.8684 PRESSURE: 27480 -39.2594 -16.0775 -90.7902 165.335 -239.422 20.0126 -43.0315 -4.65386 -21.826 GPRESSURE: 27480 -13.6373 -23.9168 0.738067 149.787 -174.328 -28.4451 -59.4397 40.3391 12.2556 PRESSAVG: 27480 70.6895 -20.6151 -63.8018 132.345 -19.1627 86.4988 -18.7453 45.7202 -16.9625 GPRESSAVG: 27480 70.2436 -20.0438 -63.4095 123.686 -17.976 86.6615 -15.0679 44.8756 -16.949 TIMING: 27480 CPU: 72.1283, 0.00255342/step Wall: 72.1283, 0.00255342/step, 8.51139e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 27480 298.6721 933.6584 1648.6452 50.1592 -263739.9659 31060.6303 66.4551 0.0000 11749.8828 -217931.8626 101.9011 -229681.7454 -217893.5321 101.7810 -100.1692 -58.5699 534949.9225 11.5214 11.7729 PRESSURE: 27520 83.9721 -122.466 -106.417 18.2858 72.4655 -56.5703 -50.0434 -58.419 -58.1563 GPRESSURE: 27520 118.06 -106.159 -86.934 31.2036 93.0562 -93.4023 -29.383 -15.9473 16.0746 PRESSAVG: 27520 7.93714 -31.1133 -82.9377 138.978 -76.6204 -3.32482 -28.2849 -18.6504 16.6894 GPRESSAVG: 27520 10.8859 -37.0782 -80.3942 149.681 -77.4183 -3.98719 -28.1342 -19.045 15.2223 TIMING: 27520 CPU: 72.2303, 0.0025499/step Wall: 72.2303, 0.0025499/step, 5.66643e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 27520 305.9602 942.2778 1649.7049 40.5954 -263833.5673 31274.7963 62.9501 0.0000 11639.3496 -217917.9329 100.9425 -229557.2825 -217880.8449 101.7720 32.7604 75.7304 534614.2455 -17.3313 -17.1034 PRESSURE: 27560 -36.2155 -28.4132 33.7877 36.9351 137.856 11.6911 97.4489 2.97394 58.2592 GPRESSURE: 27560 -12.4246 -32.2721 50.7552 69.8021 199.753 29.2023 93.0867 -2.01444 96.6772 PRESSAVG: 27560 -38.2953 -37.8785 -97.5675 59.8967 62.7088 -55.7226 -32.4294 -59.331 -22.4258 GPRESSAVG: 27560 -43.8804 -36.4316 -95.499 49.2629 67.8533 -60.0815 -36.7956 -53.949 -22.8244 TIMING: 27560 CPU: 72.3328, 0.0025611/step Wall: 72.3328, 0.00256111/step, 2.84567e-05 hours remaining, 207.398438 MB of memory in use. ENERGY: 27560 301.0124 929.4365 1655.6047 39.4512 -263986.7770 31345.8384 64.3890 0.0000 11731.5361 -217919.5088 101.7420 -229651.0448 -217883.6316 101.6548 53.3000 94.6684 534151.2001 0.6626 0.3828 PRESSURE: 27600 79.9167 72.2839 -110.469 40.2347 -72.1271 71.1635 -48.2666 41.4332 -10.2662 GPRESSURE: 27600 85.2458 120.221 -114.83 56.5988 -21.4288 50.0716 -48.3585 29.3695 58.9344 PRESSAVG: 27600 -6.44013 3.51874 -58.0545 25.0094 -72.1911 57.9033 8.87047 40.5406 27.3325 GPRESSAVG: 27600 -4.79884 4.6126 -60.3224 25.7455 -77.1193 59.3812 12.4442 42.4855 30.8156 TIMING: 27600 CPU: 72.4342, 0.00253653/step Wall: 72.4342, 0.00253653/step, 0 hours remaining, 207.398438 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: 27600 307.2935 939.6694 1649.2321 47.6686 -263866.4699 31269.9948 70.3427 0.0000 11676.2952 -217905.9735 101.2629 -229582.2687 -217871.2620 101.6597 -0.8255 40.9171 534211.8686 -17.0996 -17.0342 TCL: Setting parameter langevintemp to 105 TCL: Setting parameter langevinpistontemp to 105 TCL: Running for 600 steps PRESSURE: 27600 79.775 72.7873 -109.218 40.7381 -70.4717 71.6559 -47.0162 41.926 -11.4866 GPRESSURE: 27600 85.0719 120.209 -114.617 56.5865 -21.6748 50.1495 -48.1462 29.4479 58.8148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27600 307.2935 939.6694 1649.2321 47.6686 -263866.4688 31269.9947 70.3427 0.0000 11675.9393 -217906.3285 101.2598 -229582.2677 -217869.9040 101.2598 -0.7278 40.7373 534211.8686 -0.7278 40.7373 PRESSURE: 27640 -40.4501 21.3303 -60.5873 -64.7191 27.0071 51.0779 -38.0882 23.3284 107.335 GPRESSURE: 27640 -15.4515 47.8977 -78.1562 -50.3869 51.0459 75.7258 -8.5702 4.75225 174.454 PRESSAVG: 27640 -30.8193 0.976993 -94.9412 -70.842 39.4007 38.2963 -46.2919 3.99491 80.3451 GPRESSAVG: 27640 -30.1541 -0.445584 -100.827 -68.2216 39.0512 40.6602 -47.9991 -0.387725 79.1836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27640 CPU: 72.5415, 0.00254304/step Wall: 72.5415, 0.00254304/step, 0.000395584 hours remaining, 207.398438 MB of memory in use. ENERGY: 27640 310.0792 926.6527 1656.2861 43.9636 -263800.0434 31211.8330 71.1891 0.0000 11729.4913 -217850.5483 101.7242 -229580.0396 -217812.6583 102.0270 31.2973 70.0161 534109.0713 29.6422 29.3603 PRESSURE: 27680 146.481 4.82113 -79.3079 -29.8227 -235.433 4.30518 -108.376 -14.4118 105.519 GPRESSURE: 27680 192.461 43.1376 -0.163314 2.97364 -207.236 -4.36082 -148.427 8.7564 161.298 PRESSAVG: 27680 -14.9107 79.8257 -72.9137 11.637 -141.2 9.11821 -76.2062 -12.389 117.941 GPRESSAVG: 27680 -14.7452 83.6358 -65.6345 15.6191 -142.892 11.625 -81.7709 -14.5069 119.942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27680 CPU: 72.6439, 0.00255839/step Wall: 72.6439, 0.00255839/step, 0.000369545 hours remaining, 207.410156 MB of memory in use. ENERGY: 27680 297.6647 929.5563 1649.2069 48.8723 -263784.2262 31182.4284 70.5227 0.0000 11769.2558 -217836.7191 102.0691 -229605.9749 -217799.2658 101.9473 5.5227 48.8410 534235.5188 -12.7230 -12.5652 PRESSURE: 27720 66.053 111.403 -108.478 160.381 -2.32506 69.4581 -133.801 53.8025 9.56482 GPRESSURE: 27720 114.362 67.6305 -56.6537 192.584 29.5375 90.3224 -171.912 68.8638 53.4208 PRESSAVG: 27720 67.0681 14.3778 -26.2372 25.5199 -59.4492 36.1114 -63.9995 20.4508 8.84857 GPRESSAVG: 27720 66.7188 16.2597 -29.4143 18.4102 -57.9013 38.3773 -57.614 20.2317 7.69642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27720 CPU: 72.7458, 0.00254903/step Wall: 72.7458, 0.00254903/step, 0.00033987 hours remaining, 207.410156 MB of memory in use. ENERGY: 27720 293.4448 926.3364 1641.2827 52.3639 -263773.7764 31188.5859 72.3846 0.0000 11770.0047 -217829.3736 102.0756 -229599.3782 -217790.1415 101.9269 24.4309 65.7736 534296.4672 5.4892 5.5046 PRESSURE: 27760 -38.0979 -23.1738 -94.3009 74.5533 70.9487 -8.84354 -86.4909 19.4608 -166.738 GPRESSURE: 27760 -22.3369 -42.0568 -95.9287 91.1899 112.049 -21.9406 -127.284 12.3318 -102.199 PRESSAVG: 27760 61.804 13.8125 -86.0242 101.238 -137.42 28.5902 -91.7005 36.0243 55.2259 GPRESSAVG: 27760 62.1101 2.81835 -80.2939 114.595 -140.718 26.8833 -92.2189 36.3431 57.6893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27760 CPU: 72.8477, 0.00254764/step Wall: 72.8477, 0.00254764/step, 0.000311378 hours remaining, 207.410156 MB of memory in use. ENERGY: 27760 307.7965 921.5548 1664.2822 46.3356 -263727.0432 31155.9391 74.1697 0.0000 11731.0603 -217825.9050 101.7378 -229556.9653 -217790.6275 102.1256 -44.6292 -4.1622 534629.8053 -6.7965 -6.9730 PRESSURE: 27800 -102.547 -45.9073 -64.1105 55.549 59.4778 64.3094 -77.1507 68.4864 171.352 GPRESSURE: 27800 -61.7804 -19.2979 -39.4064 62.0686 113.271 22.2602 -98.546 56.2639 196.395 PRESSAVG: 27800 -59.596 8.17583 -37.3621 108.431 35.407 82.9185 -34.8263 104.012 9.4909 GPRESSAVG: 27800 -61.3141 15.7372 -37.8836 103.33 38.6821 81.6653 -38.6739 104.061 7.48077 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27800 CPU: 72.9501, 0.00255934/step Wall: 72.9501, 0.00255934/step, 0.000284371 hours remaining, 207.410156 MB of memory in use. ENERGY: 27800 296.7784 924.5638 1654.0461 44.8555 -263829.5986 31230.2460 68.4018 0.0000 11795.4956 -217815.2114 102.2967 -229610.7071 -217779.1282 102.2913 42.7609 82.6287 534501.8020 -4.8994 -5.0504 PRESSURE: 27840 -37.6752 68.2225 -13.5154 135.91 -49.1942 121.452 -42.755 99.3665 -33.5214 GPRESSURE: 27840 5.37294 79.7902 -35.4496 101.757 -8.32354 169.772 -3.68699 30.9806 3.63389 PRESSAVG: 27840 -31.21 25.6819 -24.0072 115.173 -17.8697 54.8269 -48.3558 45.1368 26.8255 GPRESSAVG: 27840 -30.071 26.4613 -26.5965 112.172 -17.8603 55.254 -47.6755 42.9749 25.6602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27840 CPU: 73.052, 0.00254807/step Wall: 73.052, 0.00254807/step, 0.000254807 hours remaining, 207.410156 MB of memory in use. ENERGY: 27840 285.7444 948.3212 1667.3419 43.2879 -263692.4841 31088.3178 64.2734 0.0000 11828.0798 -217767.1175 102.5792 -229595.1974 -217729.5932 102.1274 -40.1303 0.2278 534569.6993 -7.4181 -7.4237 PRESSURE: 27880 123.389 -40.6563 -100.6 -12.0653 -0.553915 165.599 -126.432 133.602 41.3962 GPRESSURE: 27880 149.499 -33.4902 -13.3174 42.1376 55.3606 185.219 -93.9335 147.411 74.1942 PRESSAVG: 27880 -16.8032 -32.8831 -60.0103 10.807 52.4436 79.6293 -83.0972 50.0039 11.1719 GPRESSAVG: 27880 -13.7083 -31.7169 -56.1681 4.03342 50.6951 73.6472 -81.8241 54.9978 9.5748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27880 CPU: 73.1536, 0.00253816/step Wall: 73.1536, 0.00253816/step, 0.000225614 hours remaining, 207.410156 MB of memory in use. ENERGY: 27880 300.3046 949.9089 1644.8862 43.2657 -263792.6964 31211.0692 64.5837 0.0000 11798.8085 -217779.8696 102.3254 -229578.6781 -217743.3675 102.3424 54.7439 93.0179 534119.8929 15.6041 15.5205 PRESSURE: 27920 -295.735 -80.6725 -62.4976 -28.4125 -173.698 8.48284 -75.25 -4.6303 -184.968 GPRESSURE: 27920 -234.817 -113.793 -65.9276 -17.8101 -178.259 14.3406 -34.8183 9.47781 -120.57 PRESSAVG: 27920 14.6445 -1.09293 -32.2952 37.324 -61.9973 29.1473 -53.1535 2.80371 23.2215 GPRESSAVG: 27920 13.3095 -7.74457 -30.9011 45.9969 -60.7815 29.4799 -53.8388 5.04834 23.99 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27920 CPU: 73.2555, 0.00254741/step Wall: 73.2555, 0.00254741/step, 0.000198132 hours remaining, 207.410156 MB of memory in use. ENERGY: 27920 310.1735 918.2697 1641.3294 53.4149 -263465.9779 30893.2318 65.6292 0.0000 11843.4053 -217740.5239 102.7122 -229583.9292 -217704.4863 102.4232 -218.1337 -177.8818 534611.3922 -8.0438 -7.8273 PRESSURE: 27960 -155.432 86.871 -9.82453 165.908 -207.087 -39.6863 -1.87238 -22.1753 -26.2926 GPRESSURE: 27960 -137.911 146.248 -41.679 149.42 -150.082 -26.4778 27.5636 -27.9641 21.0877 PRESSAVG: 27960 1.80571 6.63622 7.2777 74.0305 -44.0515 -2.81015 8.99623 3.23535 0.946947 GPRESSAVG: 27960 -0.591811 13.8892 -3.29809 71.9806 -46.4565 3.66267 8.99207 -1.4952 4.37366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27960 CPU: 73.358, 0.0025642/step Wall: 73.358, 0.0025642/step, 0.000170947 hours remaining, 207.410156 MB of memory in use. ENERGY: 27960 295.3294 945.3033 1650.2981 44.4616 -263572.3357 31048.4540 67.8961 0.0000 11801.7169 -217718.8763 102.3506 -229520.5932 -217680.8368 102.4634 -129.6041 -88.9686 534768.5212 -13.7663 -14.2249 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28000 -1.74812 -6.76119 56.8642 74.4294 -5.20923 -46.9101 54.1639 -30.6422 127.125 GPRESSURE: 28000 74.4649 -17.231 85.1907 69.7311 23.3189 17.0982 -4.2531 -21.0348 146.693 PRESSAVG: 28000 -12.9267 50.1921 -20.6182 131.397 50.0167 3.7722 -16.5135 25.3686 -48.3506 GPRESSAVG: 28000 -10.9302 45.6902 -17.0348 131.758 52.9511 6.42577 -18.8372 27.726 -53.3878 TIMING: 28000 CPU: 73.5396, 0.00453959/step Wall: 73.5396, 0.00453959/step, 0.000252199 hours remaining, 207.410156 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: 28000 309.7809 931.9659 1656.8931 39.4848 -263756.1748 31251.9141 72.0889 0.0000 11794.6343 -217699.4127 102.2892 -229494.0470 -217659.3704 102.4316 40.0560 81.4923 534356.7106 -3.7535 -3.7889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 PRESSURE: 28040 -128.895 17.585 -118.903 109.566 63.0122 -1.38785 -84.4377 -23.0433 39.7592 GPRESSURE: 28040 -79.057 56.1089 -77.8868 88.1204 107.132 -2.53139 -151.628 -55.3455 64.8601 PRESSAVG: 28040 -56.9327 28.14 -37.1826 118.06 17.6875 -59.3429 -27.9402 -61.5155 32.4039 GPRESSAVG: 28040 -59.8695 31.6722 -38.0115 113.253 19.2042 -68.4263 -25.1581 -59.3097 34.4371 TIMING: 28040 CPU: 73.6435, 0.00259799/step Wall: 73.6435, 0.00259799/step, 0.000115466 hours remaining, 207.410156 MB of memory in use. ENERGY: 28040 306.2379 926.8109 1659.2582 37.7966 -263784.0132 31226.3764 69.6593 0.0000 11882.2556 -217675.6183 103.0491 -229557.8740 -217639.7254 102.6566 -8.7079 30.9784 534061.3109 -2.2804 -2.0761 PRESSURE: 28080 -167.835 15.5415 -55.3257 82.8224 69.9922 95.3332 53.5989 20.6362 -71.0248 GPRESSURE: 28080 -129.727 34.359 -79.9363 39.8948 80.9849 167.269 40.8747 -76.021 10.8506 PRESSAVG: 28080 -109.287 57.5772 -72.0774 136.525 82.5398 130.328 3.09611 80.4804 -38.1907 GPRESSAVG: 28080 -105.539 57.3576 -75.5032 137.672 80.3109 136.969 3.11224 76.1438 -39.1279 TIMING: 28080 CPU: 73.745, 0.00253681/step Wall: 73.745, 0.00253682/step, 8.45605e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 28080 305.5584 930.4457 1662.0592 40.9010 -263654.9892 31116.0289 64.4472 0.0000 11870.3295 -217665.2193 102.9457 -229535.5488 -217628.0254 103.0064 -56.2893 -12.6306 534550.2607 -21.6460 -21.4521 PRESSURE: 28120 -192.504 -35.7693 -47.1918 -28.0366 82.1043 30.6309 35.7039 -32.0488 48.2343 GPRESSURE: 28120 -133.409 -37.5409 -73.8472 -29.5118 113.191 -0.614513 14.9015 6.67707 78.625 PRESSAVG: 28120 -97.6125 46.285 -54.0686 85.8077 -3.58447 47.5017 54.8849 -26.902 106.448 GPRESSAVG: 28120 -98.9882 45.695 -49.7952 88.4851 -5.93737 50.5195 56.1586 -27.5503 109.677 TIMING: 28120 CPU: 73.8468, 0.00254453/step Wall: 73.8468, 0.00254452/step, 5.6545e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 28120 286.5816 959.8376 1656.9922 43.2445 -263661.3991 31134.0527 67.6569 0.0000 11834.2561 -217678.7775 102.6328 -229513.0337 -217640.9802 103.0346 -20.7218 19.4690 534704.3344 1.7503 1.5838 PRESSURE: 28160 -146.84 149.265 -74.7748 109.624 -46.4501 51.6424 -33.128 24.6803 40.4042 GPRESSURE: 28160 -100.788 144.381 -51.1482 66.8493 -8.08853 -0.104214 -27.4287 86.6788 85.2559 PRESSAVG: 28160 -13.3723 50.5531 -109.357 31.3095 65.2215 9.82786 -53.2333 -30.2106 -30.3371 GPRESSAVG: 28160 -17.4114 47.4473 -109.45 33.6184 69.3142 7.10288 -57.5836 -25.4684 -30.6464 TIMING: 28160 CPU: 73.9484, 0.00253988/step Wall: 73.9484, 0.00253988/step, 2.82208e-05 hours remaining, 207.410156 MB of memory in use. ENERGY: 28160 287.7123 933.7375 1653.3968 45.5549 -263510.6963 31014.1575 69.8246 0.0000 11809.6096 -217696.7030 102.4191 -229506.3125 -217658.1618 102.8635 -50.9619 -7.8734 534641.4837 7.1707 7.0855 PRESSURE: 28200 -51.2534 85.7209 -165.444 60.7322 -131.254 -7.67572 -147.217 0.152075 -103.611 GPRESSURE: 28200 19.8181 91.7163 -206.583 39.4562 -97.7367 19.1074 -136.958 -56.8141 -92.4167 PRESSAVG: 28200 -2.50192 68.155 -105.246 35.2342 -78.3705 -3.59818 -79.2687 -8.15582 67.6146 GPRESSAVG: 28200 -1.68239 66.3033 -104.002 38.0432 -79.0612 -1.25627 -77.0516 -13.5397 67.2402 TIMING: 28200 CPU: 74.0495, 0.00252824/step Wall: 74.0495, 0.00252824/step, 0 hours remaining, 207.410156 MB of memory in use. ENERGY: 28200 291.1028 944.7106 1651.2407 48.9592 -263404.3096 30920.8967 67.0726 0.0000 11785.9050 -217694.4221 102.2135 -229480.3271 -217655.3706 102.6632 -95.3728 -56.7784 534493.0684 -4.4193 -4.5011 TCL: Setting parameter langevintemp to 106 TCL: Setting parameter langevinpistontemp to 106 TCL: Running for 600 steps PRESSURE: 28200 -53.2159 87.2378 -165.433 62.2491 -129.784 -6.71839 -147.206 1.10928 -104.004 GPRESSURE: 28200 20.3077 91.6674 -206.514 39.4073 -97.5125 19.0725 -136.89 -56.8491 -92.7396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 28200 291.1028 944.7106 1651.2407 48.9592 -263404.3095 30920.8966 67.0726 0.0000 11785.5449 -217694.7822 102.2104 -229480.3271 -217658.2037 102.2104 -95.6678 -56.6481 534493.0684 -95.6678 -56.6481 PRESSURE: 28240 38.9419 -12.3338 -47.1099 -26.593 114.673 84.1193 0.700616 90.7093 64.4902 GPRESSURE: 28240 61.9266 8.53899 3.677 -66.943 142.536 41.7616 -32.3231 116.185 137.75 PRESSAVG: 28240 38.1528 31.5837 -118.609 10.9074 21.4141 -11.0781 -81.2001 -5.24263 -40.8005 GPRESSAVG: 28240 36.3422 35.98 -121.975 7.8064 20.72 -10.6063 -80.5805 -7.92855 -38.2908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28240 CPU: 74.1568, 0.00254093/step Wall: 74.1568, 0.00254093/step, 0.000395256 hours remaining, 207.410156 MB of memory in use. ENERGY: 28240 275.6075 959.9162 1644.3836 52.4817 -263675.8542 31114.2734 66.5956 0.0000 11903.6279 -217658.9683 103.2344 -229562.5962 -217621.8415 102.5421 72.7015 114.0710 533737.3599 6.2554 6.2572 LDB: ============= START OF LOAD BALANCING ============== 77.6931 LDB: ============== END OF LOAD BALANCING =============== 77.6933 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.6948 PRESSURE: 28280 -23.2326 -26.2561 -43.6588 -2.88328 -270.292 -23.8247 2.97849 -5.7648 -84.5055 GPRESSURE: 28280 13.4791 -48.2658 35.2331 24.2748 -227.542 -9.24652 -48.2921 -19.5073 -41.7767 PRESSAVG: 28280 0.755989 41.2863 -79.3217 45.2982 -38.8977 20.8923 -24.9136 35.365 65.3688 GPRESSAVG: 28280 3.37924 40.5214 -76.8396 46.2964 -37.1556 15.3949 -19.4435 41.9899 61.0275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28280 CPU: 74.2615, 0.00261763/step Wall: 74.2615, 0.00261763/step, 0.000378102 hours remaining, 206.273438 MB of memory in use. ENERGY: 28280 310.0614 914.7288 1656.1864 44.8685 -263603.1549 31057.0315 66.7586 0.0000 11891.5549 -217661.9646 103.1297 -229553.5195 -217623.3116 102.9932 -126.0099 -85.2797 534437.6618 9.0757 9.0837 PRESSURE: 28320 102.415 -24.4862 -59.4311 45.2041 3.69299 -99.6121 -58.857 -99.2563 130.549 GPRESSURE: 28320 128.992 -18.328 -30.7693 64.7587 70.3926 -4.45744 -88.8752 -66.2015 162.973 PRESSAVG: 28320 1.87853 -9.93235 -14.8859 42.0619 -53.9129 -13.3521 4.10285 -4.34175 17.1314 GPRESSAVG: 28320 4.05794 -12.4267 -10.0576 46.3975 -56.9276 -7.38475 -2.36227 -7.71251 17.1649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28320 CPU: 74.3637, 0.00255423/step Wall: 74.3637, 0.00255423/step, 0.000340564 hours remaining, 206.273438 MB of memory in use. ENERGY: 28320 304.2413 935.3664 1663.3466 39.6048 -263926.7852 31338.4992 70.6684 0.0000 11912.5831 -217662.4755 103.3121 -229575.0586 -217622.2578 103.1203 78.8859 120.7861 534025.4807 -11.6343 -11.9016 LDB: ============= START OF LOAD BALANCING ============== 77.9511 LDB: Largest compute 5788 load 0.018171 is 15.4% of average load 0.117790 LDB: Average compute 0.001326 is 1.1% of average load 0.117790 LDB: TIME 77.9548 LOAD: AVG 0.11779 MAX 0.164322 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.312 MB LDB: TIME 77.9551 LOAD: AVG 0.11779 MAX 0.164322 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.426 MB LDB: TIME 77.9552 LOAD: AVG 0.11779 MAX 0.164322 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 77.9569 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.9614 PRESSURE: 28360 9.96788 -38.3773 -10.9571 25.2257 -106.214 9.72966 -0.301529 22.0172 -159.491 GPRESSURE: 28360 29.463 -27.0812 -31.7115 6.39646 -37.3687 63.1337 -18.4195 -5.91136 -130.879 PRESSAVG: 28360 70.2502 34.3867 -64.5599 100.444 -25.7189 -73.4276 -67.6367 -70.8328 -25.8758 GPRESSAVG: 28360 69.4722 33.5352 -68.9981 96.1472 -25.0454 -80.3215 -65.1389 -61.3047 -25.855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28360 CPU: 74.4773, 0.00284066/step Wall: 74.4773, 0.00284066/step, 0.000347192 hours remaining, 206.457031 MB of memory in use. ENERGY: 28360 285.6680 946.8468 1651.9106 47.2497 -263537.1475 30975.4767 68.3058 0.0000 11933.5806 -217628.1093 103.4942 -229561.6899 -217591.1407 103.1809 -85.2457 -46.2614 534461.3756 6.2185 6.1906 PRESSURE: 28400 111.778 38.7135 -97.5832 107.622 -125.688 -101.929 -74.4335 -94.4049 40.3483 GPRESSURE: 28400 117.073 71.5039 -71.5986 89.241 -72.899 -111.06 -83.1693 -70.9679 93.2284 PRESSAVG: 28400 78.846 -3.04821 -56.5419 64.9827 -26.4036 -11.2538 -34.6544 4.03895 -40.4955 GPRESSAVG: 28400 80.6563 2.27902 -56.3326 62.8799 -25.7825 -2.15168 -31.7973 -4.61019 -42.4578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28400 CPU: 74.5797, 0.00255984/step Wall: 74.5797, 0.00255984/step, 0.000284426 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: 28400 297.2534 918.5909 1660.7966 41.3935 -263574.2019 31129.8482 65.5025 0.0000 11859.4632 -217601.3536 102.8514 -229460.8168 -217561.8512 103.0703 8.8128 45.8008 534430.2994 3.9823 4.1387 PRESSURE: 28440 -38.9785 -40.6794 -148.344 34.1784 -155.874 84.3834 -147.962 65.5986 -58.9937 GPRESSURE: 28440 -18.1774 -64.2746 -147.665 60.8664 -113.283 96.2837 -178.717 54.0699 2.52317 PRESSAVG: 28440 67.4595 -13.4833 -27.1055 53.3537 -47.6903 -28.7681 -10.9932 -35.7617 -19.0256 GPRESSAVG: 28440 64.0654 -16.0788 -22.7982 57.4173 -48.4908 -37.6333 -15.9565 -30.0108 -14.3266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28440 CPU: 74.6815, 0.00254456/step Wall: 74.6815, 0.00254456/step, 0.000254456 hours remaining, 206.457031 MB of memory in use. ENERGY: 28440 308.6769 951.5304 1657.2047 43.2599 -263549.4155 31086.5535 70.7847 0.0000 11876.4686 -217554.9367 102.9989 -229431.4053 -217518.6079 102.9023 -84.6156 -42.9790 534415.3720 0.2479 0.4160 PRESSURE: 28480 41.9771 -34.37 14.4561 63.0029 -115.258 0.332776 -54.8126 -32.6559 110.804 GPRESSURE: 28480 89.1449 -65.5694 29.9777 56.5793 -66.1168 -27.8591 -43.8444 -21.9903 138.02 PRESSAVG: 28480 65.5697 -12.4206 -79.1315 70.0934 -70.2037 51.6616 -112.147 27.988 -19.8582 GPRESSAVG: 28480 66.4929 -11.5778 -82.4438 68.7802 -69.6393 53.4068 -110.806 29.7915 -20.7538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28480 CPU: 74.7832, 0.00254178/step Wall: 74.7832, 0.00254178/step, 0.000225936 hours remaining, 206.457031 MB of memory in use. ENERGY: 28480 289.2265 934.0954 1662.3057 40.1292 -263439.2869 31038.1359 70.4056 0.0000 11835.5510 -217569.4376 102.6440 -229404.9886 -217529.7914 103.0801 12.5075 53.6827 534316.9980 -8.1641 -7.9667 PRESSURE: 28520 0.283045 189.959 -88.9828 252.982 -102.788 85.9887 -156.105 60.1217 -161.088 GPRESSURE: 28520 10.2384 228.902 -129.948 247.288 -38.2106 125.783 -168.618 2.22412 -116.317 PRESSAVG: 28520 43.1277 63.4887 -10.3162 153.691 -39.9004 26.0632 -90.5583 -5.82002 18.6452 GPRESSAVG: 28520 41.8115 62.0295 -10.5388 152.747 -41.1506 26.1458 -90.9566 -11.0975 21.5183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28520 CPU: 74.8846, 0.00253562/step Wall: 74.8846, 0.00253562/step, 0.000197215 hours remaining, 206.457031 MB of memory in use. ENERGY: 28520 295.8867 942.3700 1665.1600 46.9745 -263312.8514 30816.5226 64.2450 0.0000 11943.8403 -217537.8522 103.5832 -229481.6925 -217501.8614 103.3817 -87.8643 -48.0962 534711.2326 7.2908 7.3931 PRESSURE: 28560 -226.911 -9.31322 52.8973 37.5303 -280.209 42.4449 31.8289 22.7836 -203.346 GPRESSURE: 28560 -186.345 14.337 62.9863 10.7762 -246.01 63.4894 57.6864 5.53959 -156.343 PRESSAVG: 28560 -37.8952 67.6828 -68.5587 115.136 -60.7943 23.8463 -110.786 -0.816152 113.444 GPRESSAVG: 28560 -37.217 72.818 -69.4773 117.445 -59.7324 22.7941 -108.908 6.47796 111.768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28560 CPU: 74.9863, 0.00254142/step Wall: 74.9863, 0.00254142/step, 0.000169428 hours remaining, 206.457031 MB of memory in use. ENERGY: 28560 305.6515 943.0681 1646.7112 42.6856 -263242.6962 30796.6820 66.0527 0.0000 11903.1625 -217538.6827 103.2304 -229441.8452 -217499.1051 103.3823 -236.8218 -196.2324 534866.9370 4.9183 4.9397 PRESSURE: 28600 5.38418 43.4887 -40.4042 60.4779 -67.4409 -5.26319 -5.37858 -0.0413907 -13.3929 GPRESSURE: 28600 23.8293 47.578 -40.8631 100.282 -6.04068 21.1623 20.4802 -46.6571 25.6579 PRESSAVG: 28600 59.2342 35.979 -0.200268 70.3562 -4.43084 -2.42751 11.9598 -8.32129 -47.9592 GPRESSAVG: 28600 59.2452 31.8939 -1.458 69.0018 -4.4634 1.27483 12.669 -19.5468 -48.0756 TIMING: 28600 CPU: 75.0882, 0.00254897/step Wall: 75.0882, 0.00254897/step, 0.00014161 hours remaining, 206.457031 MB of memory in use. ENERGY: 28600 297.7810 959.3531 1654.6905 43.8976 -263695.8850 31234.5454 65.6165 0.0000 11945.9855 -217494.0155 103.6018 -229440.0010 -217458.0787 103.5637 -25.1499 14.4822 534215.2407 2.2814 2.2354 PRESSURE: 28640 -86.2271 8.63679 -39.4664 49.2318 -13.4807 -18.0556 19.3987 -23.1018 44.4508 GPRESSURE: 28640 -60.0705 -8.43655 -31.906 75.9492 36.7517 -22.5456 21.8946 -19.5195 82.088 PRESSAVG: 28640 -52.9341 48.04 -35.4038 69.1291 6.41388 -15.025 11.2098 -18.1642 70.651 GPRESSAVG: 28640 -53.356 49.3562 -33.8094 65.4289 8.49251 -15.8522 7.13103 -10.2409 69.4386 TIMING: 28640 CPU: 75.1899, 0.00254205/step Wall: 75.1899, 0.00254205/step, 0.00011298 hours remaining, 206.457031 MB of memory in use. ENERGY: 28640 298.8606 945.8235 1653.9890 41.0282 -263721.0397 31281.3555 65.5377 0.0000 11937.8546 -217496.5905 103.5313 -229434.4451 -217459.7922 103.9727 -18.4190 19.5897 533999.8971 8.0436 8.1917 PRESSURE: 28680 80.3248 92.4354 15.1582 152.425 20.5449 41.4078 106.592 20.0002 -22.4107 GPRESSURE: 28680 126.56 33.1353 16.7266 196.354 37.9309 100.863 95.6522 -9.50783 30.131 PRESSAVG: 28680 0.712453 83.1491 -2.51408 136.016 -47.5496 19.8311 73.422 5.22982 -13.286 GPRESSAVG: 28680 0.281835 82.8547 -2.0504 144.946 -48.2171 21.1478 78.735 -0.294188 -11.7408 TIMING: 28680 CPU: 75.2915, 0.00254089/step Wall: 75.2915, 0.00254089/step, 8.46964e-05 hours remaining, 206.492188 MB of memory in use. ENERGY: 28680 285.3773 939.8048 1669.1905 46.5717 -263581.4185 31135.9617 65.6361 0.0000 11931.6294 -217507.2469 103.4773 -229438.8763 -217470.7237 103.7403 26.1530 64.8740 533931.9656 -20.0411 -19.8920 PRESSURE: 28720 -92.6713 8.59437 3.0175 63.3392 -39.5968 48.252 78.2891 53.9297 -101.09 GPRESSURE: 28720 -52.6133 -27.0551 -20.778 35.8737 -21.7566 -0.422224 70.5712 52.7679 -34.5777 PRESSAVG: 28720 -15.0139 17.8911 -84.5454 76.8155 -13.4365 56.418 8.38871 45.1255 36.736 GPRESSAVG: 28720 -11.8826 19.0676 -80.6624 67.1051 -17.2793 56.2528 3.03531 41.2259 37.6546 TIMING: 28720 CPU: 75.3928, 0.00253056/step Wall: 75.3928, 0.00253056/step, 5.62347e-05 hours remaining, 206.492188 MB of memory in use. ENERGY: 28720 313.0635 941.8957 1652.5262 47.6005 -263426.7170 30955.1395 65.2334 0.0000 11915.5889 -217535.6694 103.3382 -229451.2582 -217501.3249 103.6245 -77.7860 -36.3159 533964.0849 2.7619 2.8309 PRESSURE: 28760 -153.246 -10.3034 -3.42742 -4.06777 -136.415 -0.223447 -10.5003 25.6159 -282.34 GPRESSURE: 28760 -99.0326 -5.99548 -19.8381 40.7877 -114.5 23.4268 11.4976 -42.3562 -238.682 PRESSAVG: 28760 6.06446 59.9616 -59.1616 95.9369 22.111 20.9204 -22.8761 43.6043 -33.7042 GPRESSAVG: 28760 6.7393 60.9452 -63.2153 100.384 22.723 17.7335 -18.0789 46.6998 -35.5273 TIMING: 28760 CPU: 75.4945, 0.00254342/step Wall: 75.4945, 0.00254342/step, 2.82602e-05 hours remaining, 206.492188 MB of memory in use. ENERGY: 28760 312.8566 936.8751 1657.2872 47.6630 -263332.6878 30864.5513 65.7745 0.0000 11890.2058 -217557.4743 103.1180 -229447.6801 -217520.3807 103.3988 -190.6667 -150.7381 534389.2695 -1.8429 -2.0217 PRESSURE: 28800 -46.9862 64.6686 -49.3528 68.2442 10.3955 -116.759 -53.1504 -104.35 37.1266 GPRESSURE: 28800 -21.1423 84.7019 -39.8901 24.9611 32.0914 -137.709 -23.6978 -76.3721 112.615 PRESSAVG: 28800 21.6274 12.5626 13.3147 15.0203 0.194869 -54.6965 -1.45215 -36.4701 4.00235 GPRESSAVG: 28800 17.511 4.57174 7.98558 16.9576 -1.0505 -57.2526 -8.1111 -30.5461 8.19685 TIMING: 28800 CPU: 75.5959, 0.00253599/step Wall: 75.5959, 0.00253599/step, 0 hours remaining, 206.546875 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: 28800 292.2129 946.4244 1647.9501 42.2009 -263607.6069 31116.0292 66.8759 0.0000 11982.5183 -217513.3953 103.9186 -229495.9136 -217474.9353 103.5713 0.1786 41.1880 533945.1893 8.6082 8.2191 TCL: Setting parameter langevintemp to 107 TCL: Setting parameter langevinpistontemp to 107 TCL: Running for 600 steps PRESSURE: 28800 -49.087 63.533 -51.3072 67.1085 11.1785 -117.986 -55.1051 -105.577 35.7481 GPRESSURE: 28800 -21.0579 84.8561 -39.6471 25.1151 32.4473 -137.822 -23.455 -76.4851 112.454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28800 292.2129 946.4244 1647.9501 42.2009 -263607.6068 31116.0292 66.8759 0.0000 11982.1547 -217513.7588 103.9155 -229495.9134 -217476.5800 103.9155 -0.7201 41.2810 533945.1893 -0.7201 41.2810 PRESSURE: 28840 218.994 8.44663 -35.5574 -30.0104 138.839 -28.9566 -8.39687 -0.975299 63.4145 GPRESSURE: 28840 255.396 -16.233 -39.1277 4.48782 183.381 -8.76689 -1.80933 -1.46415 97.2666 PRESSAVG: 28840 39.7839 25.1804 -109.246 9.29796 15.4272 21.8711 -97.381 35.0313 -73.4338 GPRESSAVG: 28840 40.974 27.5122 -106.489 9.79054 16.326 31.1325 -98.7541 28.1343 -74.7108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28840 CPU: 75.7033, 0.00254321/step Wall: 75.7033, 0.00254321/step, 0.000395611 hours remaining, 206.546875 MB of memory in use. ENERGY: 28840 296.1395 938.7316 1655.7281 42.9565 -263687.4076 31267.5653 72.1157 0.0000 11946.1982 -217467.9727 103.6036 -229414.1709 -217430.3711 103.5874 140.4160 178.6810 534093.5234 -6.0742 -5.8036 PRESSURE: 28880 -9.74774 -39.6379 -27.5956 -36.5878 -1.97778 13.6728 -28.0936 41.3582 -71.1562 GPRESSURE: 28880 38.5581 -79.0561 -71.3746 19.5785 53.5147 -1.83159 -58.742 39.3663 -50.478 PRESSAVG: 28880 4.33203 -1.70034 -7.82989 -17.8616 47.8932 -29.853 19.188 0.966884 -42.7306 GPRESSAVG: 28880 4.73821 6.06161 -7.61514 -21.7151 50.8959 -27.2647 24.5718 3.83516 -46.7991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28880 CPU: 75.8048, 0.00253638/step Wall: 75.8048, 0.00253638/step, 0.000366366 hours remaining, 206.546875 MB of memory in use. ENERGY: 28880 298.0731 938.4439 1645.5416 45.8812 -263419.5803 30994.2890 70.7981 0.0000 11990.1591 -217436.3942 103.9849 -229426.5533 -217398.5147 103.8572 -27.6272 13.8649 534112.5292 3.1649 2.9450 PRESSURE: 28920 10.5628 21.0477 48.0837 70.8467 -171.944 13.9031 -33.7977 51.3695 -54.8491 GPRESSURE: 28920 31.781 20.624 -5.28433 78.3668 -110.306 17.1361 -15.2958 6.13617 -20.106 PRESSAVG: 28920 43.175 -12.2842 -7.91158 9.45175 -41.031 -31.4736 -51.8822 0.476248 44.971 GPRESSAVG: 28920 39.2091 -13.15 -5.89093 4.85658 -40.8076 -42.2616 -57.6784 -1.63746 48.4189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28920 CPU: 75.9062, 0.00253514/step Wall: 75.9062, 0.00253514/step, 0.000338019 hours remaining, 206.546875 MB of memory in use. ENERGY: 28920 314.1154 929.7074 1653.8603 44.4278 -263428.8795 31017.8887 69.4224 0.0000 11989.8740 -217409.5835 103.9824 -229399.4575 -217371.6288 104.0889 -72.0769 -32.8770 534151.2739 15.7050 15.6068 PRESSURE: 28960 73.65 130.735 24.7163 218.002 -0.884278 -24.27 -98.6356 15.4103 -3.42684 GPRESSURE: 28960 120.051 91.8083 17.3017 213.701 53.3683 6.59651 -54.9022 -20.7613 25.4641 PRESSAVG: 28960 17.2941 122.198 -7.20185 194.552 -28.4922 2.88332 -119.16 47.5532 5.61061 GPRESSAVG: 28960 18.1617 119.168 -7.28576 199.05 -27.3348 7.79025 -115.681 46.3193 3.35971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28960 CPU: 76.0079, 0.00254406/step Wall: 76.0079, 0.00254406/step, 0.00031094 hours remaining, 206.546875 MB of memory in use. ENERGY: 28960 301.1852 946.1567 1643.9745 45.4453 -263593.5575 31140.5469 70.1423 0.0000 12010.0246 -217436.0821 104.1572 -229446.1066 -217395.7214 103.8757 23.1130 66.2944 533844.1257 -1.8625 -1.9378 WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29000 -201.245 -16.817 -83.7614 109.191 -68.8125 27.4381 -154.651 71.4011 115.807 GPRESSURE: 29000 -138.708 -25.978 -106.867 105.443 0.273333 -17.8672 -138.873 100.304 109.765 PRESSAVG: 29000 7.53852 -24.2123 -19.3308 85.8449 3.96821 -61.4526 -127.821 -19.656 15.6173 GPRESSAVG: 29000 8.09652 -27.2791 -16.9903 89.5722 4.1674 -64.4299 -124.942 -17.947 15.2078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29000 CPU: 76.1181, 0.00275434/step Wall: 76.1181, 0.00275434/step, 0.000306038 hours remaining, 206.546875 MB of memory in use. ENERGY: 29000 290.2398 950.2988 1648.5084 43.0427 -263458.7423 31051.1375 69.6023 0.0000 11976.0983 -217429.8144 103.8629 -229405.9127 -217394.9043 103.9694 -51.4167 -9.5568 534257.3495 9.0414 9.1573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES PRESSURE: 29040 -4.94293 -31.1954 -51.0336 94.9416 1.14944 -45.2447 -34.1768 -20.8686 37.6881 GPRESSURE: 29040 47.3672 -31.9598 -43.9627 61.3243 14.9134 25.3386 -63.9194 -4.72368 99.8858 PRESSAVG: 29040 -73.9397 57.1975 -58.1081 180.097 -84.636 70.7631 -82.6906 102.458 152.983 GPRESSAVG: 29040 -74.7234 58.4097 -59.212 175.633 -86.6593 69.7235 -86.5108 106.291 154.976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29040 CPU: 76.2971, 0.00447421/step Wall: 76.2971, 0.00447421/step, 0.000447421 hours remaining, 206.546875 MB of memory in use. ENERGY: 29040 300.6354 950.9335 1653.7671 42.5799 -263680.2362 31218.6752 65.1820 0.0000 12002.8088 -217445.6543 104.0946 -229448.4630 -217407.7956 103.7630 11.2982 54.0554 533929.6366 -1.8644 -2.1354 PRESSURE: 29080 -32.8962 -4.68291 -75.9165 83.3317 108.78 -1.09552 59.2657 1.73712 115.022 GPRESSURE: 29080 66.7812 -3.27634 -71.0511 122.904 133.056 -10.2231 31.4608 -3.80588 121.88 PRESSAVG: 29080 -68.3253 -35.9557 -49.8756 76.3064 16.3327 -9.39236 32.0179 6.7716 19.2574 GPRESSAVG: 29080 -63.757 -34.2851 -46.2754 77.5141 14.1636 -4.86014 27.3719 0.592883 16.4303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29080 CPU: 76.3989, 0.00254414/step Wall: 76.3989, 0.00254414/step, 0.000226146 hours remaining, 206.546875 MB of memory in use. ENERGY: 29080 294.9019 923.5389 1652.9396 47.0645 -263705.1869 31269.0316 67.2311 0.0000 12002.0071 -217448.4724 104.0876 -229450.4795 -217408.3949 104.0841 63.6352 107.2390 533640.1459 -10.9117 -11.0544 PRESSURE: 29120 -63.5374 -90.8286 -69.8612 -23.9576 -210.745 -51.1477 98.6269 -42.6628 -96.6073 GPRESSURE: 29120 -61.5957 -122.906 -42.0045 -56.5329 -143.756 -53.9104 92.6766 -39.1419 -43.5108 PRESSAVG: 29120 -42.6061 -43.498 -55.0259 29.7453 2.00071 38.4673 111.115 43.5157 37.1558 GPRESSAVG: 29120 -44.6294 -41.5884 -61.8797 26.7726 3.53616 37.5502 122.045 47.346 38.034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29120 CPU: 76.5003, 0.00253619/step Wall: 76.5003, 0.00253619/step, 0.00019726 hours remaining, 206.546875 MB of memory in use. ENERGY: 29120 305.5025 960.4577 1659.5255 42.2058 -263495.8055 30985.1585 65.8651 0.0000 12018.5575 -217458.5331 104.2312 -229477.0905 -217423.9421 104.0396 -123.6300 -82.9541 534254.9415 -1.1499 -1.0197 PRESSURE: 29160 -51.1347 2.90053 -172.961 50.0463 -75.7582 28.6716 -3.71329 37.7056 -66.5242 GPRESSURE: 29160 -23.922 16.6169 -133.939 54.9704 -11.3616 27.0304 -16.9408 58.4151 -35.6046 PRESSAVG: 29160 0.894985 -27.9372 -118.91 29.9536 -47.4421 -2.51984 44.1347 9.71238 76.7668 GPRESSAVG: 29160 0.320891 -32.0058 -114.934 34.0102 -47.335 1.91533 42.3676 9.60691 77.0191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29160 CPU: 76.6018, 0.00253675/step Wall: 76.6018, 0.00253675/step, 0.000169117 hours remaining, 206.546875 MB of memory in use. ENERGY: 29160 288.7734 948.8422 1655.5914 48.7437 -263464.5067 31009.4190 68.1200 0.0000 11996.6027 -217448.4144 104.0408 -229445.0170 -217410.4365 103.9342 -64.4724 -23.6294 534731.8720 10.0732 10.0017 PRESSURE: 29200 -57.5431 11.1102 8.13325 -9.69145 115.562 -20.9659 135.992 -7.74761 99.3487 GPRESSURE: 29200 -28.6773 -2.88871 24.4638 11.2502 183.01 -6.5008 93.4487 -29.3147 121.686 PRESSAVG: 29200 -46.9996 -13.4699 -73.8849 1.9834 22.3869 -36.3253 81.7803 -32.5632 75.2862 GPRESSAVG: 29200 -45.7708 -9.0081 -73.3667 -0.99215 23.3329 -41.4784 79.6074 -28.6975 73.7437 TIMING: 29200 CPU: 76.7035, 0.00254252/step Wall: 76.7035, 0.00254252/step, 0.000141251 hours remaining, 206.546875 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: 29200 301.5043 944.5231 1650.8393 40.9404 -263579.6619 31152.6161 67.8027 0.0000 11997.7491 -217423.6870 104.0507 -229421.4361 -217385.9830 104.0486 52.4559 92.0062 534483.1118 16.8912 17.1019 PRESSURE: 29240 15.3092 72.6342 -100.355 42.8414 -8.07649 -24.2218 -63.3111 16.3492 65.4078 GPRESSURE: 29240 70.0049 89.017 -86.6635 35.7311 23.6935 -62.9578 -7.08685 40.5419 96.7185 PRESSAVG: 29240 -43.8831 65.0501 -67.4592 35.5143 -35.9257 -49.6055 11.8467 -18.0925 47.808 GPRESSAVG: 29240 -47.06 63.9977 -68.462 35.5069 -36.9326 -56.3747 15.0378 -14.7835 50.8365 TIMING: 29240 CPU: 76.8048, 0.00253442/step Wall: 76.8048, 0.00253442/step, 0.000112641 hours remaining, 206.546875 MB of memory in use. ENERGY: 29240 289.4558 959.5926 1644.1607 41.1896 -263491.5117 31074.3551 64.7910 0.0000 12016.0876 -217401.8793 104.2097 -229417.9669 -217362.9633 104.0621 24.2135 63.4723 534342.4263 -10.6670 -11.0521 PRESSURE: 29280 -165.382 153.975 -67.4123 135.221 -105.537 -34.1291 -92.5398 -51.8993 -102.822 GPRESSURE: 29280 -113.713 203.835 -146.106 80.5372 -105.34 -20.2393 -65.0759 -60.1506 -37.8595 PRESSAVG: 29280 21.1493 117.689 -53.8024 95.1325 -9.29037 18.9552 -45.8327 34.56 -6.92047 GPRESSAVG: 29280 22.1503 115.929 -60.7549 93.8586 -10.8586 23.7154 -47.4811 27.1375 -6.80732 TIMING: 29280 CPU: 76.9065, 0.00254174/step Wall: 76.9065, 0.00254174/step, 8.47248e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 29280 290.1163 929.0451 1652.0887 44.3481 -263174.9355 30840.6607 62.2955 0.0000 11966.1565 -217390.2246 103.7767 -229356.3811 -217352.8377 104.1743 -124.5800 -85.6375 534633.6070 1.6461 1.4948 PRESSURE: 29320 26.6775 183.986 108.035 165.593 -84.313 57.0625 103.274 38.4144 -83.6534 GPRESSURE: 29320 77.1913 156.687 145.672 162.794 -56.8567 92.3397 111.392 -1.12538 -42.4468 PRESSAVG: 29320 -13.3065 140.701 12.5375 119.376 -85.8312 -46.3434 -13.2508 -66.8454 68.8657 GPRESSAVG: 29320 -15.5505 143.889 19.9414 122.726 -85.9681 -54.2084 -17.1221 -60.5018 70.7376 TIMING: 29320 CPU: 77.0085, 0.00254996/step Wall: 77.0085, 0.00254996/step, 5.66659e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 29320 290.3844 919.3955 1654.5209 43.9300 -263404.4803 31050.9469 67.9833 0.0000 12034.3002 -217343.0189 104.3677 -229377.3192 -217302.0614 104.2631 -47.0963 -7.3707 534515.9534 -10.0907 -10.2603 PRESSURE: 29360 82.8085 51.1416 2.00021 27.9914 -136.886 64.5077 9.87352 61.1047 -7.43688 GPRESSURE: 29360 110.669 11.4245 -49.9354 69.6613 -139.38 105.208 8.91017 20.0036 81.9052 PRESSAVG: 29360 34.022 113.657 -34.037 87.4803 -44.4552 72.5263 -32.897 53.4065 13.3875 GPRESSAVG: 29360 36.9089 111.692 -41.1726 85.9307 -47.1861 81.9325 -27.1685 52.3698 13.3209 TIMING: 29360 CPU: 77.1107, 0.00255497/step Wall: 77.1107, 0.00255496/step, 2.83885e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 29360 305.5462 929.6702 1656.0231 49.3778 -263509.4171 31138.0612 68.0488 0.0000 12002.5740 -217360.1157 104.0925 -229362.6897 -217322.4227 104.4659 -20.5048 17.7314 534533.6767 0.9848 1.0146 PRESSURE: 29400 -183.664 180.554 -79.008 200.709 -231.326 24.3874 8.54775 46.4539 -31.6132 GPRESSURE: 29400 -138.696 190.703 -63.2447 218.151 -197.269 -4.23243 24.2227 24.2395 0.392397 PRESSAVG: 29400 50.9498 50.4862 -14.8523 48.1903 -83.3138 -5.42943 37.698 11.7979 11.9163 GPRESSAVG: 29400 50.606 52.9816 -13.1162 51.0262 -78.0288 -5.232 33.7447 9.88692 7.63007 TIMING: 29400 CPU: 77.2125, 0.00254487/step Wall: 77.2125, 0.00254488/step, 0 hours remaining, 206.546875 MB of memory in use. ENERGY: 29400 293.5552 921.3411 1662.1617 44.9507 -263302.4816 30890.0963 67.4189 0.0000 12076.1910 -217346.7667 104.7310 -229422.9577 -217306.8915 104.5893 -148.8676 -111.8576 535215.9865 -6.8159 -6.5976 TCL: Setting parameter langevintemp to 108 TCL: Setting parameter langevinpistontemp to 108 TCL: Running for 600 steps PRESSURE: 29400 -185.207 180.371 -77.5143 200.525 -231.083 22.8148 10.0415 44.8815 -32.6914 GPRESSURE: 29400 -138.574 190.501 -63.1137 217.95 -196.966 -4.47888 24.3538 23.9933 0.429406 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 29400 293.5552 921.3411 1662.1617 44.9507 -263302.4812 30890.0963 67.4189 0.0000 12075.8230 -217347.1344 104.7278 -229422.9574 -217308.7059 104.7278 -149.6602 -111.7036 535215.9865 -149.6602 -111.7036 PRESSURE: 29440 -11.0189 -18.1356 -118.557 72.5725 -96.526 -80.924 -18.5923 -63.341 203.333 GPRESSURE: 29440 25.7833 0.553646 -136.384 7.97826 -64.9472 -54.4933 -21.4702 -89.5377 250.677 PRESSAVG: 29440 -33.1498 -0.715552 -120.869 64.6226 -93.8145 20.8205 -25.8759 43.653 107.242 GPRESSAVG: 29440 -34.4385 -6.61224 -116.47 61.1395 -93.6721 20.1659 -27.058 42.6727 108.43 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29440 CPU: 77.3199, 0.00254152/step Wall: 77.3199, 0.00254152/step, 0.000395348 hours remaining, 206.546875 MB of memory in use. ENERGY: 29440 295.6722 945.4816 1653.1257 43.5156 -263466.9296 31062.5415 69.4736 0.0000 12077.3352 -217319.7842 104.7409 -229397.1194 -217281.3469 104.4367 31.9292 70.5042 534398.6047 -6.5741 -6.5602 PRESSURE: 29480 -203.743 -77.4262 -131.088 20.5239 -315.355 -45.2622 -43.0983 -51.9204 -22.9492 GPRESSURE: 29480 -150.478 -120.877 -83.1819 47.5552 -264.204 -32.1724 -22.4486 -53.3989 -12.3386 PRESSAVG: 29480 35.2352 -0.562751 -149.24 84.9975 -108.371 -8.22219 -57.1719 -3.97024 85.0226 GPRESSAVG: 29480 35.0798 -3.12128 -150.675 90.7315 -108.831 -10.563 -56.0442 0.954668 86.0244 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29480 CPU: 77.4219, 0.00255048/step Wall: 77.4219, 0.00255048/step, 0.000368402 hours remaining, 206.546875 MB of memory in use. ENERGY: 29480 298.3733 939.6601 1662.5391 44.8351 -263227.5556 30849.0464 64.8281 0.0000 12064.6364 -217303.6370 104.6308 -229368.2734 -217267.5101 104.5044 -180.6823 -142.3402 534764.7141 3.9621 4.0912 PRESSURE: 29520 10.0509 -17.0536 -95.8886 108.752 -69.294 -27.0299 3.8663 -36.6715 195.358 GPRESSURE: 29520 84.2785 20.0816 -132.587 47.6628 -49.8611 -52.8447 31.673 -56.5965 221.396 PRESSAVG: 29520 -6.85898 -18.5875 -113.369 101.135 -148.862 -2.80092 -18.2382 -12.7632 129.841 GPRESSAVG: 29520 -3.17814 -13.3508 -119.84 92.6579 -149.83 -3.01057 -14.9386 -18.9974 127.191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29520 CPU: 77.5239, 0.00254863/step Wall: 77.5239, 0.00254863/step, 0.000339817 hours remaining, 206.546875 MB of memory in use. ENERGY: 29520 299.5681 943.2784 1652.5129 45.1013 -263559.4744 31214.7124 67.5356 0.0000 12050.8057 -217285.9601 104.5108 -229336.7658 -217249.2380 104.6909 45.3717 85.2710 534556.1430 -8.6266 -8.6057 PRESSURE: 29560 -204.662 -18.8611 -141.012 77.5295 -200.56 -28.9803 -77.1811 -34.9325 -33.5198 GPRESSURE: 29560 -192.974 -53.915 -71.9114 99.4585 -144.662 -36.7224 -118.064 -41.9713 20.4508 PRESSAVG: 29560 -16.8981 -85.7597 -87.6985 23.8579 -101.294 -11.163 -12.8043 -19.1374 104.553 GPRESSAVG: 29560 -19.1501 -90.8001 -83.936 30.3337 -99.7747 -11.3159 -14.6512 -21.0811 104.459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29560 CPU: 77.6259, 0.00254955/step Wall: 77.6259, 0.00254955/step, 0.000311611 hours remaining, 206.546875 MB of memory in use. ENERGY: 29560 317.4323 942.0469 1656.1213 47.0085 -263360.5275 30985.7018 67.6170 0.0000 12076.9391 -217267.6604 104.7375 -229344.5996 -217232.2888 104.8316 -146.2474 -105.7286 535013.1234 -4.5464 -4.8218 PRESSURE: 29600 -104.248 50.2886 -28.1879 91.6445 31.368 -48.8698 -11.2619 -59.7292 -58.3276 GPRESSURE: 29600 -53.5323 48.4444 55.456 128.893 38.2766 -28.9012 -22.7691 -47.6678 5.82993 PRESSAVG: 29600 74.0054 126.299 -13.6216 200.976 -46.6512 -18.3435 29.4497 -24.1104 17.2103 GPRESSAVG: 29600 73.0386 127.387 -10.1705 204.244 -45.326 -8.45994 30.0272 -28.8043 17.4205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29600 CPU: 77.7279, 0.00255085/step Wall: 77.7279, 0.00255085/step, 0.000283428 hours remaining, 206.546875 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: 29600 293.9749 946.5369 1648.4220 46.0268 -263396.2470 31037.2319 68.7166 0.0000 12098.8518 -217256.4860 104.9275 -229355.3378 -217219.0890 105.0307 -43.7359 -3.1419 535113.9787 14.8548 15.0444 PRESSURE: 29640 -45.2536 124.07 -73.3129 131.377 57.2549 -1.21706 -101.062 -22.3107 -130.978 GPRESSURE: 29640 36.0136 68.3844 -41.7284 172.567 71.8945 1.41977 -150.905 -38.2061 -102.455 PRESSAVG: 29640 -26.5184 135.995 -25.7256 158.253 56.9116 14.8219 -31.0303 -0.55853 -35.4762 GPRESSAVG: 29640 -27.1414 137.349 -27.0657 155.88 56.3039 8.44233 -32.0631 7.84072 -34.1373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29640 CPU: 77.8292, 0.00253134/step Wall: 77.8292, 0.00253134/step, 0.000253134 hours remaining, 206.546875 MB of memory in use. ENERGY: 29640 292.8381 930.8520 1654.6343 42.9947 -263334.7303 30977.6309 66.8082 0.0000 12131.6404 -217237.3317 105.2119 -229368.9720 -217200.4325 104.8590 -39.6588 1.8177 534846.6581 -1.6943 -1.6582 PRESSURE: 29680 205.805 -19.6619 20.716 -1.42553 237.323 -80.0515 -26.9412 -87.0288 -22.3295 GPRESSURE: 29680 204.704 -30.5903 34.2712 -28.3958 258.703 -88.0693 -52.1264 -65.8283 70.2001 PRESSAVG: 29680 44.2609 125.372 -21.8909 136.37 10.4639 8.66144 -66.3046 -9.37823 -14.1863 GPRESSAVG: 29680 46.2829 124.871 -18.5406 141.023 7.71001 7.99994 -69.2556 -8.8516 -13.3688 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29680 CPU: 77.9309, 0.00254279/step Wall: 77.9309, 0.00254279/step, 0.000226026 hours remaining, 206.546875 MB of memory in use. ENERGY: 29680 285.8046 960.9356 1637.4064 43.6861 -263652.8012 31332.6646 66.7597 0.0000 12138.0726 -217187.4715 105.2677 -229325.5442 -217149.8303 105.1546 140.2660 177.8692 534280.9926 13.5128 13.5414 PRESSURE: 29720 -5.23731 85.1194 25.4673 173.729 -94.2955 -44.8043 -9.77244 -35.9755 -140.837 GPRESSURE: 29720 30.8491 80.9798 31.5334 126.12 -56.6235 -36.8678 -2.3603 0.561707 -87.4956 PRESSAVG: 29720 -29.4991 38.1915 -8.51979 83.0374 56.0384 -29.659 -56.2358 -21.0663 2.62167 GPRESSAVG: 29720 -28.3424 37.3071 -13.6279 75.0075 56.4872 -29.1536 -51.448 -21.1688 0.826185 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29720 CPU: 78.0326, 0.00254226/step Wall: 78.0326, 0.00254226/step, 0.000197731 hours remaining, 206.546875 MB of memory in use. ENERGY: 29720 287.8058 910.3626 1652.6986 41.9775 -263393.8441 31013.3076 62.1385 0.0000 12248.5872 -217176.9662 106.2261 -229425.5535 -217138.4839 105.1412 -80.1232 -37.7567 534887.2206 9.7203 9.6570 PRESSURE: 29760 88.9622 60.5393 -21.4681 167.354 -104.057 -14.7567 -36.0114 -22.5111 122.306 GPRESSURE: 29760 115.902 115.51 -44.4157 178.017 -72.7377 -46.1908 -71.4342 -15.6416 188.562 PRESSAVG: 29760 78.6059 121.907 -18.5287 228.359 -107.11 -68.3449 -44.7598 -67.6531 56.5179 GPRESSAVG: 29760 76.7527 121.177 -13.5666 228.741 -107.36 -66.9223 -52.0104 -71.6136 59.1786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29760 CPU: 78.1345, 0.00254772/step Wall: 78.1345, 0.00254772/step, 0.000169848 hours remaining, 206.546875 MB of memory in use. ENERGY: 29760 300.2784 946.6809 1652.9799 46.2128 -263442.9525 31124.9656 67.6311 0.0000 12140.0708 -217164.1329 105.2850 -229304.2037 -217123.6682 105.5095 35.7373 77.2421 534279.1040 9.3380 9.5237 PRESSURE: 29800 89.4611 73.9616 33.7587 148.66 133.877 40.182 55.241 23.7834 11.8183 GPRESSURE: 29800 144.627 95.9355 4.25995 137.184 166.256 -64.8333 98.0873 137.541 46.8298 PRESSAVG: 29800 13.5045 92.0561 -16.423 183.444 -34.6856 87.7994 -2.83192 71.5501 9.86609 GPRESSAVG: 29800 8.45469 97.4688 -23.0197 185.967 -30.9166 79.8922 2.56892 76.7215 11.449 TIMING: 29800 CPU: 78.2367, 0.00255496/step Wall: 78.2367, 0.00255496/step, 0.000141942 hours remaining, 206.546875 MB of memory in use. ENERGY: 29800 289.3396 918.2114 1644.2748 45.9143 -263424.4282 31150.6368 66.1622 0.0000 12144.6660 -217165.2232 105.3248 -229309.8892 -217127.7029 105.3143 78.3855 119.2377 533704.3885 -3.7717 -3.6709 PRESSURE: 29840 53.5698 60.6178 -35.7357 91.1942 -62.4905 52.4523 -9.08958 60.8352 -95.4559 GPRESSURE: 29840 102.364 37.967 -18.8223 95.7294 -60.6949 40.6967 -76.0597 58.1955 -25.9221 PRESSAVG: 29840 -52.9195 82.9761 -70.5773 133.14 56.4627 -0.0971688 -40.254 0.90574 -26.0389 GPRESSAVG: 29840 -50.8972 75.9655 -70.1221 132.596 54.5379 5.19143 -38.6678 -1.52077 -26.1166 TIMING: 29840 CPU: 78.3382, 0.0025372/step Wall: 78.3382, 0.0025372/step, 0.000112764 hours remaining, 206.546875 MB of memory in use. ENERGY: 29840 303.1916 930.2034 1660.2866 42.3181 -263272.7580 31005.6973 64.6130 0.0000 12134.7689 -217131.6791 105.2390 -229266.4480 -217091.6713 105.2651 -34.7922 5.2489 534001.1027 -7.4986 -7.4920 PRESSURE: 29880 -240.089 92.7175 -52.9715 103.485 -107.195 62.3952 27.6436 59.0606 -57.3447 GPRESSURE: 29880 -175.36 164.871 -8.22934 53.4344 -98.401 35.3051 -36.5076 47.5784 -5.87432 PRESSAVG: 29880 27.8075 86.8614 -53.1022 101.216 -64.3308 6.74056 -14.8099 9.19147 62.5822 GPRESSAVG: 29880 30.1568 86.6808 -45.1146 98.225 -67.5255 6.07122 -19.924 12.4265 63.3378 TIMING: 29880 CPU: 78.4396, 0.0025367/step Wall: 78.4396, 0.0025367/step, 8.45568e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 29880 296.3853 939.2508 1655.5132 44.2952 -263120.5455 30770.5487 69.3774 0.0000 12195.3746 -217149.8004 105.7646 -229345.1750 -217111.5256 105.4823 -134.8763 -93.2117 534232.4231 8.6863 8.6564 PRESSURE: 29920 -184.698 95.5663 -71.0676 80.2509 110.742 -175.782 71.7902 -166.637 -61.0336 GPRESSURE: 29920 -129.658 124.071 -90.7054 96.7526 147.331 -165.864 82.8678 -121.252 -33.8933 PRESSAVG: 29920 -59.3036 83.7427 -16.5461 83.3548 81.4902 33.3977 108.803 30.4064 42.8766 GPRESSAVG: 29920 -61.0566 88.8014 -21.7427 81.0246 82.7398 33.8967 112.721 32.4461 42.7309 TIMING: 29920 CPU: 78.5412, 0.00254/step Wall: 78.5412, 0.00254/step, 5.64445e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 29920 306.4882 943.7995 1649.2424 46.6069 -263303.9210 30998.3462 67.5879 0.0000 12187.5526 -217104.2974 105.6968 -229291.8500 -217068.4491 105.3688 -44.9964 -5.4067 534530.4147 21.6877 21.4714 PRESSURE: 29960 60.3227 124.033 -85.8593 102.713 59.6995 -31.4903 75.0517 -41.6928 177.452 GPRESSURE: 29960 113.986 188.924 -41.6215 114.869 95.0416 -25.1456 63.9088 -54.043 206.33 PRESSAVG: 29960 -121.638 132.61 -52.8066 110.492 51.4007 -24.3076 107.487 -25.2832 23.8387 GPRESSAVG: 29960 -120.729 136.321 -52.8956 115.971 53.6094 -28.7598 107.699 -25.4184 20.2772 TIMING: 29960 CPU: 78.6428, 0.00253982/step Wall: 78.6428, 0.00253982/step, 2.82202e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 29960 295.5901 934.5046 1655.9155 48.6407 -263507.8000 31223.0374 67.4757 0.0000 12209.4057 -217073.2303 105.8863 -229282.6360 -217034.6736 105.8270 99.1580 138.4525 534217.4604 -15.4663 -15.6141 PRESSURE: 30000 -164.45 61.4474 -90.6829 53.7851 -113.522 -53.3725 51.4671 -90.7483 -111.247 GPRESSURE: 30000 -109.517 12.3785 -121.534 62.4534 -79.1768 -55.4622 27.199 -132.65 -80.748 PRESSAVG: 30000 -65.9826 48.2084 -57.9004 30.8622 -14.7911 -22.4702 94.6608 -44.4438 90.9578 GPRESSAVG: 30000 -61.4908 54.1739 -58.8729 26.3026 -19.1581 -15.0096 93.121 -49.1106 90.4752 TIMING: 30000 CPU: 78.7461, 0.00258123/step Wall: 78.7461, 0.00258123/step, 0 hours remaining, 206.546875 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: 30000 289.6345 937.9551 1648.4957 45.7220 -263171.6030 30938.2919 66.1053 0.0000 12155.2299 -217090.1686 105.4165 -229245.3985 -217053.0009 105.6154 -129.7394 -89.8138 534605.1189 3.3947 3.2754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 109 TCL: Setting parameter langevinpistontemp to 109 TCL: Running for 600 steps PRESSURE: 30000 -161.899 62.1649 -91.5828 54.5026 -114.7 -52.4946 50.5672 -89.87 -112.225 GPRESSURE: 30000 -109.447 12.803 -121.753 62.8778 -79.3941 -55.5056 26.9803 -132.693 -80.8512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 289.6345 937.9551 1648.4957 45.7220 -263171.6025 30938.2918 66.1053 0.0000 12154.8587 -217090.5394 105.4132 -229245.3981 -217052.3562 105.4132 -129.6082 -89.8975 534605.1189 -129.6082 -89.8975 PRESSURE: 30040 68.5737 54.1046 45.7207 107.071 160.979 10.8244 125.386 -29.0011 45.121 GPRESSURE: 30040 109.419 79.1983 31.222 127.187 176.536 -54.7982 93.8886 -4.4863 107.483 PRESSAVG: 30040 -67.1947 66.28 -87.1192 86.9301 17.0036 44.0043 23.9611 1.26333 20.7571 GPRESSAVG: 30040 -69.2039 55.2237 -87.0424 90.7126 14.4818 39.5279 24.4142 1.71544 24.5837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30040 CPU: 78.8821, 0.0025429/step Wall: 78.8821, 0.0025429/step, 0.000395563 hours remaining, 206.546875 MB of memory in use. ENERGY: 30040 290.4122 919.5955 1637.4974 48.4526 -263545.9539 31276.9317 67.3295 0.0000 12237.6233 -217068.1116 106.1310 -229305.7349 -217030.4859 105.5873 91.5578 131.1460 534327.8843 -9.8113 -10.0461 PRESSURE: 30080 17.9138 105.347 -175.089 151.676 -196.348 -0.0898896 -138.646 9.58232 -130.972 GPRESSURE: 30080 42.3256 94.0737 -182.795 99.0192 -126.614 39.9312 -144.774 22.8422 -104.324 PRESSAVG: 30080 17.9824 5.3212 -103.281 65.3393 -27.1667 4.7253 -49.3332 -13.1166 26.2203 GPRESSAVG: 30080 17.5121 8.62535 -99.6644 62.9647 -22.4897 6.72439 -47.5987 -11.8969 22.4943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30080 CPU: 78.9845, 0.00255957/step Wall: 78.9845, 0.00255957/step, 0.000369715 hours remaining, 206.546875 MB of memory in use. ENERGY: 30080 300.8792 943.7382 1653.1350 44.2108 -263101.6679 30861.8073 64.4911 0.0000 12171.1948 -217062.2114 105.5549 -229233.4062 -217024.0737 105.9534 -103.1353 -62.8710 535082.9018 5.6787 5.8389 PRESSURE: 30120 133.917 209.831 -30.426 210.709 -0.322621 -85.7482 8.33468 -39.0875 155.994 GPRESSURE: 30120 179.421 131.041 -79.7539 291.516 36.8589 -100.371 -4.28878 -41.2634 201.227 PRESSAVG: 30120 17.4652 107.393 -98.772 120.271 -33.7469 -27.2959 -64.1657 3.90279 38.8667 GPRESSAVG: 30120 17.4998 105.183 -100.872 125.361 -32.4834 -28.2987 -70.1078 1.90427 38.1472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30120 CPU: 79.0862, 0.00254141/step Wall: 79.0862, 0.00254142/step, 0.000338855 hours remaining, 206.546875 MB of memory in use. ENERGY: 30120 288.7440 939.1872 1661.4884 45.7755 -263293.1588 31106.8379 65.1853 0.0000 12160.2388 -217025.7017 105.4599 -229185.9405 -216988.6571 105.6021 96.5297 139.1692 534965.5925 7.5283 7.7212 PRESSURE: 30160 85.5693 50.622 -77.566 112.954 130.975 -67.9126 -60.6047 -13.0606 35.375 GPRESSURE: 30160 130.351 53.4253 -141.158 87.9819 180.754 -57.7797 8.05391 -56.9915 68.716 PRESSAVG: 30160 -47.2189 86.8778 -65.5039 114.305 14.0917 -109.971 -39.6684 -57.2337 9.97045 GPRESSAVG: 30160 -45.5292 87.3178 -70.0741 114.431 12.5967 -113.152 -32.7386 -58.4625 10.6887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30160 CPU: 79.1878, 0.00254102/step Wall: 79.1878, 0.00254102/step, 0.000310569 hours remaining, 206.546875 MB of memory in use. ENERGY: 30160 299.4616 932.2612 1658.1516 50.1259 -263421.3167 31153.3034 67.6599 0.0000 12252.2489 -217008.1041 106.2579 -229260.3530 -216969.7498 105.9296 83.9731 126.6070 534932.0850 -7.7189 -7.4146 PRESSURE: 30200 -84.1224 18.2629 -97.3369 73.5325 -192.666 -131.971 -42.9406 -91.1544 38.9589 GPRESSURE: 30200 -10.0261 25.3358 -138.849 58.9718 -159.889 -93.4859 20.0984 -146.669 58.8239 PRESSAVG: 30200 -4.64244 93.8972 -63.8833 158.639 -74.647 28.7537 -33.4431 78.8556 102.113 GPRESSAVG: 30200 -8.06705 93.375 -64.112 156.67 -70.6945 29.1784 -32.9867 80.6065 101.84 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30200 CPU: 79.2897, 0.0025483/step Wall: 79.2897, 0.0025483/step, 0.000283144 hours remaining, 206.546875 MB of memory in use. ENERGY: 30200 298.2226 949.9612 1638.7430 49.4180 -263134.4640 30892.1140 72.4859 0.0000 12249.7781 -216983.7412 106.2364 -229233.5193 -216944.7384 105.8843 -79.2765 -37.0305 535256.5776 7.6080 7.6927 PRESSURE: 30240 -38.9873 18.982 -62.4186 71.2376 173.459 49.2455 13.6578 59.0977 76.7588 GPRESSURE: 30240 -11.3453 14.2647 -62.7004 64.3036 231.507 71.8801 14.6731 74.2757 117.447 PRESSAVG: 30240 -73.4617 30.7691 -84.0961 84.2775 -43.0936 71.0981 -16.8709 96.8204 102.743 GPRESSAVG: 30240 -72.9943 32.4852 -81.9758 79.691 -43.0026 74.2021 -16.9694 99.1007 101.469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30240 CPU: 79.3917, 0.00254839/step Wall: 79.3917, 0.00254839/step, 0.000254839 hours remaining, 206.546875 MB of memory in use. ENERGY: 30240 291.0564 945.0295 1658.0873 49.3225 -263372.5831 31133.8034 71.4223 0.0000 12242.0118 -216981.8499 106.1691 -229223.8617 -216946.2490 106.0659 70.4102 112.5362 534722.4152 -4.6040 -4.8425 PRESSURE: 30280 -31.8808 -85.9949 8.33181 -7.42225 -27.127 139.953 44.1101 122.658 109.323 GPRESSURE: 30280 24.7636 -55.8834 -9.58082 -13.8779 13.4238 136.782 20.2989 160.763 135.926 PRESSAVG: 30280 -24.697 42.8678 -36.4879 107.445 -30.0792 12.4935 29.2553 9.04996 43.6487 GPRESSAVG: 30280 -21.9807 42.8819 -33.9847 105.901 -31.4091 13.4607 23.5716 6.24571 42.3221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30280 CPU: 79.4936, 0.00254743/step Wall: 79.4936, 0.00254743/step, 0.000226439 hours remaining, 206.546875 MB of memory in use. ENERGY: 30280 292.3044 940.7579 1661.7496 43.2797 -263401.8634 31177.7264 66.4358 0.0000 12222.5109 -216997.0986 106.0000 -229219.6095 -216959.2519 106.1179 16.7718 58.0377 534983.9549 -3.7092 -3.6892 PRESSURE: 30320 -18.438 61.751 -154.401 118.59 -84.8732 11.9128 -133.215 -40.3129 178.12 GPRESSURE: 30320 33.871 31.1057 -138.356 180.638 -48.1834 -40.4545 -167.726 -61.3709 215.465 PRESSAVG: 30320 -102.24 34.7391 -111.731 107.733 22.9971 120.051 -99.7836 81.7244 64.2788 GPRESSAVG: 30320 -106.186 38.1003 -118.49 112.204 22.075 121.277 -95.4272 84.604 69.3981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30320 CPU: 79.5946, 0.00252668/step Wall: 79.5946, 0.00252668/step, 0.000196519 hours remaining, 206.546875 MB of memory in use. ENERGY: 30320 296.2441 931.7901 1652.4458 46.3213 -263344.0590 31121.4263 64.7646 0.0000 12262.7920 -216968.2748 106.3493 -229231.0668 -216929.7071 106.2308 24.9364 67.0510 534846.9536 -4.9879 -4.9042 PRESSURE: 30360 20.8993 125.773 14.0727 123.252 -7.55114 104.789 44.5409 65.0381 -79.7965 GPRESSURE: 30360 53.8306 92.378 13.6384 128.382 40.7082 83.4764 42.0401 54.4118 -38.0176 PRESSAVG: 30360 -36.2311 66.621 -26.4954 94.9689 -67.0418 -15.1358 4.14063 -63.7526 87.4273 GPRESSAVG: 30360 -33.0048 61.4622 -20.2317 92.6984 -69.4326 -23.6604 2.11864 -63.0995 86.3862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30360 CPU: 79.6962, 0.00253946/step Wall: 79.6962, 0.00253946/step, 0.000169298 hours remaining, 206.546875 MB of memory in use. ENERGY: 30360 305.1716 958.9074 1657.4659 43.6214 -263330.4493 31036.4377 66.7070 0.0000 12296.1528 -216965.9856 106.6386 -229262.1384 -216927.6507 106.2369 -22.1495 18.8404 534675.2120 -5.2819 -5.3504 PRESSURE: 30400 -160.404 50.0087 42.4695 71.3279 -133.596 -97.4708 103.995 -107.673 46.2125 GPRESSURE: 30400 -79.1201 76.7307 64.9569 110.493 -103.689 -34.8781 131.406 -113.123 54.5896 PRESSAVG: 30400 55.274 72.9441 -13.2778 80.3305 24.7094 19.7133 36.8717 -4.19012 -32.7695 GPRESSAVG: 30400 52.7595 71.6176 -11.4683 87.5383 26.4396 27.6384 39.495 -5.32183 -32.1435 TIMING: 30400 CPU: 79.7979, 0.00254143/step Wall: 79.7979, 0.00254143/step, 0.000141191 hours remaining, 206.546875 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: 30400 303.5520 948.5291 1654.5160 48.2205 -263193.3663 30960.9226 62.3681 0.0000 12266.2300 -216949.0279 106.3791 -229215.2579 -216910.8607 106.2972 -82.5959 -42.7399 534675.8932 15.7380 15.6852 PRESSURE: 30440 66.8535 164.411 45.1505 143.852 -80.283 40.4612 126.117 54.9296 29.843 GPRESSURE: 30440 94.489 162.188 -10.6553 124.096 -35.5205 69.1243 200.226 31.2928 84.1632 PRESSAVG: 30440 -44.5537 127.984 -20.7693 134.141 -44.362 -9.02572 42.2788 -6.61385 59.3252 GPRESSAVG: 30440 -42.998 129.708 -22.5333 131.398 -45.8901 -10.9791 44.0382 -4.60843 59.5608 TIMING: 30440 CPU: 79.8992, 0.00253385/step Wall: 79.8992, 0.00253384/step, 0.000112615 hours remaining, 206.546875 MB of memory in use. ENERGY: 30440 293.8723 938.8408 1659.1998 44.7782 -263363.5012 31090.5868 64.6929 0.0000 12287.7203 -216983.8102 106.5655 -229271.5305 -216945.7927 106.2912 5.4711 47.7106 534360.9399 -9.8635 -9.7758 PRESSURE: 30480 -39.0418 35.0102 -133.401 12.5541 -133.169 18.9569 -5.49056 51.3887 -19.4164 GPRESSURE: 30480 14.1748 62.5505 -99.361 -10.4938 -106.344 31.5845 -54.5538 80.5641 22.0402 PRESSAVG: 30480 7.78218 39.2272 -28.3427 7.1483 -26.6519 33.5337 78.5616 59.6556 38.5644 GPRESSAVG: 30480 6.52432 38.2821 -30.8991 7.73844 -24.6062 41.0928 78.3041 54.717 37.5018 TIMING: 30480 CPU: 80.0009, 0.00254154/step Wall: 80.0009, 0.00254154/step, 8.47181e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 30480 296.7783 961.9168 1659.3586 47.1455 -263253.2248 30934.4310 67.1590 0.0000 12275.7991 -217010.6365 106.4621 -229286.4356 -216972.6090 106.1337 -63.8759 -23.3765 534557.8040 6.5649 6.4733 PRESSURE: 30520 106.859 145.62 -46.5837 191.476 134.036 91.2098 53.3063 132.904 84.8965 GPRESSURE: 30520 169.303 149.894 -33.625 198.084 145.5 75.5997 73.7786 140.122 132.746 PRESSAVG: 30520 92.8803 122.593 -31.8333 127.382 -112.771 15.0361 93.0953 54.5737 5.59678 GPRESSAVG: 30520 94.424 125.522 -25.5602 123.575 -116.8 7.00519 89.262 60.1149 8.80448 TIMING: 30520 CPU: 80.1027, 0.00254477/step Wall: 80.1027, 0.00254477/step, 5.65505e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 30520 299.3915 944.0391 1659.0118 39.1204 -263451.0599 31166.8170 70.7444 0.0000 12281.2141 -216990.7217 106.5091 -229271.9358 -216950.6511 106.2736 108.5971 149.1832 534152.0838 -4.7647 -4.5238 PRESSURE: 30560 79.4287 39.3645 74.1411 126.725 -339.846 -18.2195 77.4462 -15.0247 -26.3866 GPRESSURE: 30560 108.846 22.6809 64.3858 143.004 -282.206 -42.6715 102.616 25.2891 9.02946 PRESSAVG: 30560 70.2453 54.0905 -14.6267 125.672 -33.1165 6.33062 30.1424 29.4951 -19.8705 GPRESSAVG: 30560 70.0748 55.1696 -15.5928 127.459 -30.3474 7.49397 29.837 29.2806 -22.7657 TIMING: 30560 CPU: 80.2049, 0.00255484/step Wall: 80.2049, 0.00255484/step, 2.83871e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 30560 291.3074 936.6024 1656.9704 48.0798 -263228.3951 30942.4002 67.6999 0.0000 12318.1394 -216967.1956 106.8293 -229285.3350 -216927.8148 106.3945 -95.6013 -54.7768 534703.6337 5.7527 5.6539 PRESSURE: 30600 86.169 4.54734 22.6045 104.443 -5.07726 150.699 -9.88183 86.2752 118.561 GPRESSURE: 30600 141.364 -9.03421 -78.7814 163.589 18.0613 149.656 90.6469 62.2643 176.408 PRESSAVG: 30600 -0.41387 11.131 -29.9713 115.043 -35.5606 25.2989 -47.6239 -4.41851 -0.461756 GPRESSAVG: 30600 -3.93051 6.96634 -32.6681 119.326 -34.5041 20.2866 -40.6957 -3.63977 2.74797 TIMING: 30600 CPU: 80.3065, 0.00254185/step Wall: 80.3065, 0.00254185/step, 0 hours remaining, 206.546875 MB of memory in use. ENERGY: 30600 310.9399 950.6282 1652.0125 51.1368 -263594.2886 31335.9629 65.3649 0.0000 12271.6462 -216956.5972 106.4261 -229228.2434 -216919.8035 106.3422 66.5508 111.9444 534193.8227 -12.1454 -11.8956 TCL: Setting parameter langevintemp to 110 TCL: Setting parameter langevinpistontemp to 110 TCL: Running for 600 steps PRESSURE: 30600 87.8697 5.57487 19.8837 105.47 -2.7952 150.614 -12.6028 86.1908 117.179 GPRESSURE: 30600 141.479 -9.28257 -78.9129 163.341 18.0498 149.77 90.5153 62.3783 176.118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 30600 310.9399 950.6282 1652.0125 51.1368 -263594.2880 31335.9629 65.3649 0.0000 12271.2772 -216956.9656 106.4229 -229228.2428 -216919.1780 106.4229 67.4179 111.8825 534193.8227 67.4179 111.8825 PRESSURE: 30640 -82.6391 68.6404 -31.2382 149.883 -8.11537 22.7375 -82.3734 -70.5075 69.9271 GPRESSURE: 30640 -9.07043 50.8384 21.1852 231.317 28.9417 29.0219 -94.6267 -100.847 83.4206 PRESSAVG: 30640 31.7733 36.0166 -69.9166 119.414 -63.2341 109.665 -113.89 26.7468 18.6681 GPRESSAVG: 30640 37.2805 37.7078 -66.8322 119.399 -65.5182 116.528 -121.68 25.0729 15.5679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30640 CPU: 80.4142, 0.00254828/step Wall: 80.4142, 0.00254828/step, 0.000396399 hours remaining, 206.546875 MB of memory in use. ENERGY: 30640 304.0999 937.6633 1660.0006 48.0746 -263300.7382 31074.4754 68.4211 0.0000 12253.8641 -216954.1392 106.2719 -229208.0033 -216916.5069 106.5635 -6.9425 34.4306 534498.2240 -4.2642 -4.2232 PRESSURE: 30680 67.1652 91.4559 -10.0953 119.48 -56.7285 88.7079 -44.3692 -33.5975 -16.4131 GPRESSURE: 30680 93.3992 65.5578 -10.7168 117.439 -4.62752 55.8472 -30.0426 -20.3424 40.1085 PRESSAVG: 30680 -50.7285 27.2571 -30.7422 86.8783 8.53124 59.3497 -78.1671 -55.1149 30.0659 GPRESSAVG: 30680 -52.9866 32.1614 -31.2948 85.4263 12.668 59.2256 -71.8261 -55.9384 27.6005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30680 CPU: 80.5155, 0.00253196/step Wall: 80.5155, 0.00253196/step, 0.000365728 hours remaining, 206.546875 MB of memory in use. ENERGY: 30680 293.7702 935.4597 1659.4529 46.6892 -263204.3197 30999.3721 70.6019 0.0000 12286.7568 -216912.2168 106.5571 -229198.9736 -216875.8592 106.4102 -1.9921 42.9601 534587.8014 -4.0438 -4.2394 PRESSURE: 30720 -39.8774 17.1506 -10.9583 26.5001 -102.122 61.0021 -12.5568 -37.2226 -29.4176 GPRESSURE: 30720 -9.97606 5.84842 32.8301 -8.32676 -48.3156 82.8731 -10.4437 -37.7573 -2.37895 PRESSAVG: 30720 23.9829 72.7016 -31.1825 80.013 -27.6202 80.4673 -52.6565 -25.0879 9.11708 GPRESSAVG: 30720 22.4916 67.8885 -27.5188 75.2055 -29.25 81.859 -56.0117 -27.3436 11.7317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30720 CPU: 80.6167, 0.00253073/step Wall: 80.6167, 0.00253073/step, 0.00033743 hours remaining, 206.546875 MB of memory in use. ENERGY: 30720 286.4515 944.3782 1662.0904 48.4748 -263096.0531 30875.6177 69.9818 0.0000 12305.4560 -216903.6027 106.7193 -229209.0587 -216867.1405 106.6063 -57.1391 -20.2235 534744.9511 1.8266 1.6578 PRESSURE: 30760 79.3216 148.019 -90.268 176.303 104.746 57.4827 -39.4928 -12.2009 134.703 GPRESSURE: 30760 83.4719 169.203 -101.957 163.208 167.895 38.194 -70.1413 -8.60152 186.209 PRESSAVG: 30760 -26.0862 4.18116 -78.0621 24.8449 84.9212 97.4435 -43.3086 7.21132 -53.8892 GPRESSAVG: 30760 -25.1651 6.67482 -85.7316 26.5932 85.23 93.9688 -36.2563 6.66984 -54.7368 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30760 CPU: 80.7183, 0.00253798/step Wall: 80.7183, 0.00253799/step, 0.000310198 hours remaining, 206.546875 MB of memory in use. ENERGY: 30760 298.6824 957.2881 1671.9316 46.3975 -263439.0241 31171.9450 67.9718 0.0000 12332.4211 -216892.3866 106.9532 -229224.8077 -216855.4109 106.8847 106.2568 145.8588 534109.9575 1.6486 1.7760 PRESSURE: 30800 -80.0189 19.6316 -69.0933 48.0151 119.827 -36.4384 2.8273 -55.1105 -36.7822 GPRESSURE: 30800 -53.9457 49.4461 -77.024 38.8553 170.566 -59.3546 56.4449 -57.7998 -0.883975 PRESSAVG: 30800 18.0965 78.6938 -81.194 104.215 -67.5689 -4.80931 -17.5128 -42.8345 38.8268 GPRESSAVG: 30800 14.3039 75.5496 -75.1842 107.029 -66.169 -7.10915 -26.119 -40.8077 41.3724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30800 CPU: 80.82, 0.00254368/step Wall: 80.82, 0.00254368/step, 0.000282631 hours remaining, 206.546875 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: 30800 294.7428 950.9412 1657.5073 49.1365 -263159.0233 30986.4203 69.2341 0.0000 12271.8273 -216879.2138 106.4277 -229151.0410 -216840.0781 106.5980 1.0088 38.5788 534803.1945 -3.5485 -3.4976 PRESSURE: 30840 -26.0385 134.93 -75.816 197.043 -176.987 39.4932 -20.6908 30.2265 -143.64 GPRESSURE: 30840 -20.0293 54.1854 -42.9135 245.169 -108.347 82.3221 -48.3338 3.91667 -100.492 PRESSAVG: 30840 71.6144 89.9717 -88.7873 142.167 26.1543 -17.6776 -29.5829 -33.3922 -66.7868 GPRESSAVG: 30840 75.4695 92.6676 -92.5467 138.956 27.2136 -17.584 -30.8891 -32.5435 -70.7804 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30840 CPU: 80.9224, 0.00255838/step Wall: 80.9224, 0.00255837/step, 0.000255837 hours remaining, 206.546875 MB of memory in use. ENERGY: 30840 288.9758 957.2322 1652.7268 45.8199 -262913.3988 30805.8766 71.2093 0.0000 12234.7665 -216856.7916 106.1062 -229091.5581 -216819.3924 106.7570 -115.5553 -76.2894 535153.9060 10.3273 10.6343 PRESSURE: 30880 -66.4892 53.7283 -133.557 96.839 -37.5095 102.255 -49.7051 53.7735 -6.44705 GPRESSURE: 30880 -17.355 30.5529 -105.102 73.0282 -8.33962 130.769 -37.33 51.3505 30.9132 PRESSAVG: 30880 38.6736 13.4254 -160.696 69.5446 -77.7934 -10.6152 -94.1563 -40.6041 19.2634 GPRESSAVG: 30880 35.6253 18.4408 -163.1 66.8061 -76.6142 -6.49134 -92.6464 -43.5959 21.0219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30880 CPU: 81.0245, 0.00255369/step Wall: 81.0245, 0.00255369/step, 0.000226995 hours remaining, 206.546875 MB of memory in use. ENERGY: 30880 303.6811 940.5569 1661.0852 45.0338 -263302.6802 31034.2806 65.4311 0.0000 12400.3030 -216852.3085 107.5419 -229252.6115 -216816.3583 106.8396 -36.8152 1.7395 534379.0891 -6.6188 -6.6557 PRESSURE: 30920 -251.99 39.0302 -40.5134 28.8123 -48.6669 9.40175 51.5938 -17.8002 -25.8498 GPRESSURE: 30920 -198.597 71.6838 29.4832 -4.50284 -47.9702 15.1325 41.3803 -67.9257 48.1947 PRESSAVG: 30920 -66.9039 70.0544 -79.3496 91.2061 1.52305 50.5096 15.6508 12.6309 34.2631 GPRESSAVG: 30920 -64.0017 66.3282 -75.246 90.0737 -4.59148 56.9147 11.3142 7.7696 38.4065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30920 CPU: 81.1267, 0.00255408/step Wall: 81.1267, 0.00255408/step, 0.000198651 hours remaining, 206.546875 MB of memory in use. ENERGY: 30920 311.8342 938.7144 1672.5851 47.4919 -263187.9883 30931.9565 69.0945 0.0000 12377.5183 -216838.7935 107.3443 -229216.3118 -216800.6533 107.1323 -108.8357 -66.1243 534636.2788 -10.3726 -10.0622 PRESSURE: 30960 196.141 23.672 -42.2658 -34.4751 43.3945 199.936 15.4568 178.438 137.166 GPRESSURE: 30960 238.005 -4.12901 -77.2961 28.7799 80.5922 192.482 38.5975 157.368 177.278 PRESSAVG: 30960 -69.743 21.3779 -14.4941 -12.1274 -39.4893 33.4663 57.4649 9.61859 77.7636 GPRESSAVG: 30960 -68.6604 12.5203 -14.4535 -3.81009 -40.7243 24.7818 60.0284 18.9708 77.2383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30960 CPU: 81.2285, 0.00254479/step Wall: 81.2285, 0.00254479/step, 0.000169653 hours remaining, 206.546875 MB of memory in use. ENERGY: 30960 298.7332 940.0475 1662.4887 46.1931 -263329.5523 31131.9484 66.4873 0.0000 12374.2599 -216809.3942 107.3160 -229183.6541 -216770.7574 107.1733 125.5670 165.2917 534211.0196 -10.4896 -10.7155 PRESSURE: 31000 2.33107 -27.6469 2.30979 -105.354 -38.9035 -22.8929 70.3936 -51.1423 -117.473 GPRESSURE: 31000 21.1941 -53.5047 15.0927 -64.7991 9.82802 -22.2979 68.797 -106.72 -55.1945 PRESSAVG: 31000 6.97582 45.8223 -2.59371 -29.8151 8.8016 13.518 56.5311 -14.3486 -28.8731 GPRESSAVG: 31000 3.46503 50.52 -9.77665 -32.8913 14.8735 13.304 62.5824 -19.1862 -30.8325 TIMING: 31000 CPU: 81.3313, 0.00257083/step Wall: 81.3313, 0.00257083/step, 0.000142824 hours remaining, 206.546875 MB of memory in use. ENERGY: 31000 304.3165 937.4266 1653.6150 43.1688 -263042.4661 30885.9355 67.5921 0.0000 12330.4661 -216819.9454 106.9362 -229150.4115 -216781.9361 107.6532 -51.3486 -8.0574 534621.8320 -4.3652 -4.1647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES PRESSURE: 31040 5.31677 88.7088 -62.0074 60.6287 -102.865 25.4709 -33.312 15.6808 106.043 GPRESSURE: 31040 14.7463 24.497 -167.996 113.431 -43.2391 28.6971 2.21654 23.6746 154.73 PRESSAVG: 31040 67.6131 53.2863 -4.49643 -0.0202664 -110.69 31.456 43.1139 13.5519 55.553 GPRESSAVG: 31040 67.7805 53.9411 -0.202931 -1.16794 -112.629 32.6024 40.7334 13.5114 56.4975 TIMING: 31040 CPU: 81.4611, 0.00324489/step Wall: 81.4611, 0.00324488/step, 0.000144217 hours remaining, 206.546875 MB of memory in use. ENERGY: 31040 299.1962 959.2388 1648.9739 47.9278 -263091.0974 30928.3174 66.5530 0.0000 12301.8888 -216839.0015 106.6884 -229140.8904 -216800.7498 107.0919 2.8316 42.0789 534547.8844 4.1587 3.8829 PRESSURE: 31080 48.0479 45.5741 -1.9892 82.6816 -114.11 66.6109 -13.6414 75.0567 -117.668 GPRESSURE: 31080 78.1152 68.1612 1.12258 53.8661 -64.2664 83.4893 -6.38172 69.4079 -75.5343 PRESSAVG: 31080 17.1566 -10.7622 -10.4142 -6.82394 -5.21318 66.4159 -4.6487 66.7713 -8.88505 GPRESSAVG: 31080 20.1504 -12.7634 -4.67856 -4.31368 -5.90845 65.7191 -9.27034 69.7337 -11.1166 TIMING: 31080 CPU: 81.5626, 0.00253717/step Wall: 81.5626, 0.00253718/step, 8.45725e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 31080 290.1592 943.2956 1655.1328 44.4528 -263021.3245 30825.8239 65.1918 0.0000 12357.3693 -216839.8991 107.1695 -229197.2684 -216800.7223 106.8140 -61.2433 -20.5618 535153.1783 1.0195 1.0418 PRESSURE: 31120 -187.071 -51.0838 -127.322 52.3214 -91.4167 -0.929243 -125.514 -2.67581 -84.3837 GPRESSURE: 31120 -141.661 -44.082 -102.879 102.573 -72.6738 40.7587 -160.212 6.25997 -27.2717 PRESSAVG: 31120 -24.14 -0.266071 -63.6203 75.194 -72.3337 -13.7746 -72.6015 -3.81427 68.4984 GPRESSAVG: 31120 -23.9606 2.41341 -65.1439 75.2142 -72.396 -12.1972 -70.772 -5.40038 68.5789 TIMING: 31120 CPU: 81.6643, 0.00254361/step Wall: 81.6643, 0.00254361/step, 5.65247e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 31120 312.3156 945.8448 1662.9482 48.7465 -263112.8370 30888.8099 68.4246 0.0000 12390.4877 -216795.2596 107.4567 -229185.7473 -216757.2181 107.5580 -120.9570 -80.5355 535347.4851 -9.3251 -9.2592 PRESSURE: 31160 -378.898 17.3145 -40.157 122.667 -288.286 44.9629 -36.191 51.2234 -108.16 GPRESSURE: 31160 -327.614 82.8974 -35.4128 94.4409 -234.687 53.5752 -59.9929 88.0953 -90.0644 PRESSAVG: 31160 -5.51629 13.935 -41.8084 119.143 -56.1922 28.1804 -38.6476 26.4583 88.0622 GPRESSAVG: 31160 -6.9691 15.2452 -45.6476 118.677 -56.818 30.3884 -40.2778 26.8241 89.8808 TIMING: 31160 CPU: 81.7659, 0.00253852/step Wall: 81.7659, 0.00253851/step, 2.82057e-05 hours remaining, 206.562500 MB of memory in use. ENERGY: 31160 308.1050 941.1040 1672.4603 42.5313 -262739.0206 30595.1320 63.6309 0.0000 12319.5797 -216796.4773 106.8418 -229116.0570 -216757.2051 107.3711 -258.4482 -217.4549 535656.0092 8.7845 8.6979 PRESSURE: 31200 -171.604 131.451 -24.0404 208.286 -136.553 -29.4791 -12.2659 -39.1595 -34.5733 GPRESSURE: 31200 -148.347 139.356 -24.5652 166.986 -56.3812 -0.848074 -43.2663 -26.7208 -12.177 PRESSAVG: 31200 -22.4329 7.72681 -35.9185 98.0447 -23.8451 -52.7559 -29.4206 -53.3438 31.5515 GPRESSAVG: 31200 -20.2412 12.6817 -36.6683 97.7131 -24.3031 -53.6541 -31.6608 -55.1548 30.8048 TIMING: 31200 CPU: 81.8675, 0.0025421/step Wall: 81.8675, 0.0025421/step, 0 hours remaining, 206.562500 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: 31200 302.0629 933.0634 1677.1319 46.1888 -262993.6820 30860.5999 61.2221 0.0000 12310.0946 -216803.3183 106.7595 -229113.4129 -216766.0511 107.2073 -114.2433 -72.3017 534929.7825 -4.9088 -4.5798 TCL: Setting parameter langevintemp to 111 TCL: Setting parameter langevinpistontemp to 111 TCL: Running for 600 steps PRESSURE: 31200 -174.009 129.928 -24.1713 206.763 -133.751 -28.5204 -12.3968 -38.2007 -33.428 GPRESSURE: 31200 -148.681 139.436 -24.5753 167.066 -56.6032 -1.17362 -43.2765 -27.0464 -12.1288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31200 302.0629 933.0634 1677.1319 46.1888 -262993.6828 30860.5998 61.2221 0.0000 12309.7169 -216803.6969 106.7562 -229113.4138 -216764.8263 106.7562 -113.7291 -72.4710 534929.7825 -113.7291 -72.4710 PRESSURE: 31240 82.5138 73.8818 -47.5267 106.938 -122.36 55.5484 -20.1426 48.6766 -117.085 GPRESSURE: 31240 133.457 47.1679 -59.8572 72.1453 -90.3632 19.5893 -19.5169 129.813 -74.1106 PRESSAVG: 31240 -18.6546 112.491 -48.0059 170.453 -68.0852 29.211 -30.0054 24.2925 96.5802 GPRESSAVG: 31240 -17.3204 109.449 -48.1692 169.233 -68.5246 27.194 -27.0689 32.0659 95.4954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31240 CPU: 81.9755, 0.00255636/step Wall: 81.9755, 0.00255636/step, 0.000397655 hours remaining, 206.562500 MB of memory in use. ENERGY: 31240 302.3099 936.3363 1661.2906 42.4993 -263305.2822 31053.6753 58.0731 0.0000 12414.4216 -216836.6761 107.6643 -229251.0977 -216795.5614 107.3346 -52.3104 -10.3391 534282.4625 3.2801 3.2168 PRESSURE: 31280 17.2029 208.715 -45.0725 207.662 69.8308 18.2038 17.1941 3.43095 -100.138 GPRESSURE: 31280 42.6853 189.612 -54.8312 215.043 114.035 -4.46851 29.3077 -24.7706 -48.5736 PRESSAVG: 31280 37.4856 87.5172 -46.247 96.735 26.7881 1.50667 -2.15465 -6.72086 -68.8862 GPRESSAVG: 31280 36.0046 87.9453 -45.794 99.6854 30.2511 -5.8039 3.56002 -7.94457 -70.3842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31280 CPU: 82.0775, 0.00255133/step Wall: 82.0775, 0.00255133/step, 0.000368526 hours remaining, 206.562500 MB of memory in use. ENERGY: 31280 297.9151 916.4760 1662.1764 49.4024 -263153.9428 30996.6041 63.1420 0.0000 12352.6721 -216815.5545 107.1288 -229168.2266 -216777.2383 107.1766 -4.3680 36.0488 534627.2518 -1.5375 -1.3762 PRESSURE: 31320 -7.64853 45.6845 124.4 16.0706 -119.082 108.848 194.188 74.5561 79.2419 GPRESSURE: 31320 16.8768 87.9502 135.878 -42.1226 -65.3437 154.343 173.948 64.3544 127.998 PRESSAVG: 31320 77.0862 88.2029 -26.8886 77.1248 -6.25982 62.7384 43.2943 37.8536 -76.9432 GPRESSAVG: 31320 75.5647 84.6141 -23.8339 81.5147 -7.28176 67.6849 41.8029 35.6036 -74.4713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31320 CPU: 82.1795, 0.00255006/step Wall: 82.1795, 0.00255006/step, 0.000340008 hours remaining, 206.562500 MB of memory in use. ENERGY: 31320 303.0660 965.8428 1660.0851 49.0858 -263207.4446 31020.4693 64.9529 0.0000 12342.4531 -216801.4895 107.0402 -229143.9426 -216763.8773 107.1237 -15.8295 26.5104 534613.9208 -2.0389 -2.0628 PRESSURE: 31360 -19.8169 131.287 -54.4829 45.6004 -104.276 44.613 13.1347 2.33578 -304.196 GPRESSURE: 31360 29.8478 165.03 -54.213 17.1256 -57.5269 83.5424 1.82749 -20.8459 -278.128 PRESSAVG: 31360 78.1441 99.9232 18.2627 41.712 -84.1113 19.6876 93.3983 -21.1044 18.444 GPRESSAVG: 31360 80.1405 102.056 17.366 39.9538 -84.0562 22.2149 91.5955 -23.0903 17.3924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31360 CPU: 82.281, 0.00253795/step Wall: 82.281, 0.00253795/step, 0.000310193 hours remaining, 206.562500 MB of memory in use. ENERGY: 31360 293.2027 945.6431 1655.6541 42.1829 -263022.7814 30867.9986 68.6236 0.0000 12378.2300 -216771.2464 107.3504 -229149.4764 -216732.7505 107.5612 -142.7627 -101.9357 535195.0398 4.1589 4.4922 PRESSURE: 31400 -34.814 10.303 -4.2696 -80.1587 -137.585 -9.34902 29.7959 -58.2823 177.747 GPRESSURE: 31400 7.7202 -12.4508 -68.2368 -100.546 -85.9609 -71.1452 84.0727 19.2604 201.702 PRESSAVG: 31400 31.6216 25.233 -50.5697 -67.7681 -53.9881 68.5708 -5.89461 19.8794 44.6876 GPRESSAVG: 31400 33.8356 24.3971 -46.8864 -76.6414 -53.8968 69.2303 -8.62358 14.2862 42.2807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31400 CPU: 82.3822, 0.00252983/step Wall: 82.3822, 0.00252983/step, 0.000281092 hours remaining, 206.562500 MB of memory in use. ENERGY: 31400 297.4128 936.7930 1654.2781 44.5765 -263257.3564 31083.2489 69.6562 0.0000 12405.7726 -216765.6181 107.5893 -229171.3907 -216726.9481 107.5472 1.7828 41.1536 534860.1813 7.4403 7.4065 PRESSURE: 31440 -59.3655 -5.94442 3.96072 -47.6574 2.76558 -14.9171 -43.5196 -79.5736 29.6797 GPRESSURE: 31440 -23.896 4.03974 16.58 -37.9547 66.9443 -48.9162 -41.3544 -72.3864 55.1232 PRESSAVG: 31440 -31.2691 -30.8883 46.4902 -96.8929 -7.03563 42.753 46.3838 -14.8578 49.3662 GPRESSAVG: 31440 -34.3377 -34.0925 42.0456 -93.3765 -4.74179 39.4984 46.3564 -8.27219 50.3618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31440 CPU: 82.484, 0.00254279/step Wall: 82.484, 0.00254279/step, 0.000254279 hours remaining, 206.562500 MB of memory in use. ENERGY: 31440 304.0599 932.2450 1643.2684 48.4032 -263242.6240 31122.9889 72.6968 0.0000 12395.5687 -216723.3931 107.5008 -229118.9618 -216686.6091 107.7761 -8.9734 32.7238 535047.3473 3.6872 3.7608 PRESSURE: 31480 -67.8563 -31.9637 15.5468 -51.5584 -30.7782 -3.1251 -56.8427 -57.0028 -24.4125 GPRESSURE: 31480 -18.5401 -48.2377 -13.5434 -74.7008 6.05046 -50.6896 -62.183 -22.2869 8.10362 PRESSAVG: 31480 -48.0706 2.10977 -27.8995 -25.8953 14.5009 26.0033 -98.801 -32.9657 11.8012 GPRESSAVG: 31480 -50.5966 4.25076 -31.1113 -25.5702 13.8179 26.3143 -95.3474 -31.3047 14.9063 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31480 CPU: 82.5859, 0.00254886/step Wall: 82.5859, 0.00254886/step, 0.000226565 hours remaining, 206.562500 MB of memory in use. ENERGY: 31480 311.0036 960.0766 1641.3518 43.0450 -263143.7558 31019.8353 67.3822 0.0000 12439.5385 -216661.5226 107.8821 -229101.0611 -216623.3539 107.8212 -41.0156 -1.4620 534971.6316 -7.2561 -7.2908 PRESSURE: 31520 -86.1295 11.6465 3.85915 35.4558 3.68117 -29.1601 -18.5695 -38.626 -139.838 GPRESSURE: 31520 -26.7569 -36.7706 1.80049 73.8808 6.60822 -130.386 -24.8957 42.6231 -78.7938 PRESSAVG: 31520 -38.7536 6.81843 -36.3066 10.6445 6.60234 1.46639 -87.3992 -35.445 19.5802 GPRESSAVG: 31520 -36.7027 -4.44594 -32.5027 19.6126 4.81166 -1.67381 -89.234 -36.5096 19.0996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31520 CPU: 82.6875, 0.00254082/step Wall: 82.6875, 0.00254082/step, 0.000197619 hours remaining, 206.562500 MB of memory in use. ENERGY: 31520 305.2257 941.4115 1654.2799 47.2298 -262926.5797 30832.9672 62.8457 0.0000 12466.0141 -216616.6058 108.1117 -229082.6199 -216577.4105 108.1106 -74.0953 -32.9808 535100.9730 -4.1903 -4.2638 PRESSURE: 31560 -5.8349 54.7018 -57.3063 52.0889 -78.0711 -116.477 -26.824 -116.226 12.7533 GPRESSURE: 31560 64.2096 137.802 -155.83 35.4427 -64.4343 -115.492 -10.4125 -107.605 46.9354 PRESSAVG: 31560 54.0211 26.0165 -88.7894 30.2174 -61.6108 0.271199 -80.6544 1.66354 -53.5976 GPRESSAVG: 31560 54.6643 29.5317 -91.3818 28.6368 -62.0204 -0.134655 -82.9528 2.70656 -54.5689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31560 CPU: 82.7894, 0.00254613/step Wall: 82.7894, 0.00254612/step, 0.000169742 hours remaining, 206.562500 MB of memory in use. ENERGY: 31560 317.4545 933.8906 1659.0365 54.4179 -263115.5579 30919.7432 62.9774 0.0000 12548.5363 -216619.5015 108.8274 -229168.0378 -216581.6615 108.0815 -23.7176 15.5702 534906.5919 -20.3958 -20.6417 PRESSURE: 31600 -20.0554 36.3937 -99.4409 68.0825 -21.6242 -28.6224 -83.4647 -7.96536 8.87489 GPRESSURE: 31600 22.9592 109.454 -191.149 29.0983 13.5372 -20.0232 -19.3892 31.231 51.1698 PRESSAVG: 31600 -7.59284 62.0868 -23.4082 75.7062 -18.2806 -15.8544 8.39442 -7.13132 67.0113 GPRESSAVG: 31600 -6.28203 70.7529 -27.9076 68.1656 -19.3067 -16.1034 11.2462 -4.66521 66.3382 TIMING: 31600 CPU: 82.8918, 0.0025608/step Wall: 82.8918, 0.00256081/step, 0.000142267 hours remaining, 206.562500 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: 31600 322.9405 948.3943 1654.8194 46.8227 -263168.3811 30993.7327 66.1018 0.0000 12537.0063 -216598.5634 108.7274 -229135.5697 -216554.7701 108.2797 -10.9349 29.2221 534207.1187 13.7126 13.5832 PRESSURE: 31640 91.2831 145.307 -46.2847 176.803 70.9212 -37.243 -62.8777 9.67277 -16.0698 GPRESSURE: 31640 129.597 200.29 -54.7522 136.319 113.261 -25.9154 -79.536 -0.542151 16.9221 PRESSAVG: 31640 32.9621 101.157 -122.897 135.868 -57.6086 -39.4553 -129.894 0.5219 30.5273 GPRESSAVG: 31640 34.1895 103.102 -121.733 140.16 -57.1251 -32.0762 -129.552 -6.47708 28.8427 TIMING: 31640 CPU: 82.9945, 0.00256732/step Wall: 82.9945, 0.00256732/step, 0.000114103 hours remaining, 206.562500 MB of memory in use. ENERGY: 31640 297.1679 916.7324 1666.4170 45.4669 -263145.6830 31046.3351 66.4391 0.0000 12516.6560 -216590.4686 108.5509 -229107.1246 -216550.5681 108.0990 48.7115 86.5933 534372.3882 1.9603 1.9690 PRESSURE: 31680 31.2996 27.0619 -48.7512 59.8282 -223.585 20.7139 -66.4285 35.0315 15.3599 GPRESSURE: 31680 42.9789 -31.4594 -21.3719 133.219 -172.826 66.754 -13.5523 66.4516 74.3561 PRESSAVG: 31680 5.51716 67.7021 -76.3245 95.1926 -10.2433 9.87494 -101.072 47.6427 -18.3839 GPRESSAVG: 31680 2.25351 62.7893 -74.757 92.2407 -10.4403 7.01377 -97.8965 54.7794 -15.8168 TIMING: 31680 CPU: 83.0966, 0.00255302/step Wall: 83.0966, 0.00255302/step, 8.51007e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 31680 298.3655 937.6324 1656.9955 41.5672 -262983.6290 30850.5516 68.6183 0.0000 12566.5877 -216563.3108 108.9840 -229129.8985 -216524.8138 108.3199 -58.9751 -18.4970 534658.7663 -7.7033 -8.0012 PRESSURE: 31720 -97.3867 68.7531 -181.154 100.67 -76.836 -24.4725 -93.3205 -47.0499 -169.704 GPRESSURE: 31720 -26.0046 10.3872 -186.51 154.095 -67.9171 -106.692 -60.7189 -72.3061 -114.285 PRESSAVG: 31720 89.261 55.9945 -105.077 87.5547 -72.9746 -40.768 -80.4721 -46.9168 10.9057 GPRESSAVG: 31720 90.7947 58.1588 -103.142 91.3999 -73.2852 -38.6247 -79.3934 -53.9097 11.0626 TIMING: 31720 CPU: 83.1993, 0.0025655/step Wall: 83.1992, 0.0025655/step, 5.7011e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 31720 300.8923 938.9049 1658.5085 46.5110 -262924.1441 30806.4629 66.8503 0.0000 12572.7394 -216533.2748 109.0373 -229106.0142 -216492.4718 108.5011 -114.6424 -69.4022 534745.3114 9.0640 9.5240 PRESSURE: 31760 10.7277 21.2112 11.5786 69.4768 -120.014 -135.601 182.198 -151.722 -139.882 GPRESSURE: 31760 74.2255 10.0695 -35.0494 89.1489 -81.5385 -182.815 198.845 -134.588 -125.387 PRESSAVG: 31760 72.7268 34.0375 -51.3055 71.9713 -126.736 -4.01899 85.4827 -32.6097 28.9488 GPRESSAVG: 31760 72.5839 30.4591 -56.92 72.3002 -126.976 -8.09979 86.7164 -33.5202 28.735 TIMING: 31760 CPU: 83.3017, 0.00256147/step Wall: 83.3017, 0.00256147/step, 2.84608e-05 hours remaining, 206.546875 MB of memory in use. ENERGY: 31760 323.1876 938.1791 1662.0259 45.9231 -262994.5455 30872.8073 70.9449 0.0000 12542.9639 -216538.5137 108.7791 -229081.4776 -216500.7517 108.5350 -83.0562 -44.2332 534550.7265 -8.3536 -8.5524 PRESSURE: 31800 -43.3423 -136.525 -131.056 -100.107 -241.608 -4.4036 23.376 19.8923 19.3693 GPRESSURE: 31800 2.66754 -147.633 -148.697 -57.036 -210.487 -59.739 53.6436 -8.48476 61.993 PRESSAVG: 31800 142.985 -3.68688 -133.983 52.1786 -90.2459 -25.4999 33.5035 -17.3547 -11.7984 GPRESSAVG: 31800 140.406 -2.40804 -126.15 48.1982 -86.6913 -28.4184 28.4538 -11.8338 -12.6825 TIMING: 31800 CPU: 83.4037, 0.00254993/step Wall: 83.4037, 0.00254994/step, 0 hours remaining, 206.546875 MB of memory in use. ENERGY: 31800 310.7178 937.8799 1653.6605 50.5687 -262973.9339 30862.7291 66.5705 0.0000 12527.5958 -216564.2117 108.6458 -229091.8075 -216526.6834 108.6706 -88.5270 -48.6088 534703.3120 13.6470 13.6774 TCL: Setting parameter langevintemp to 112 TCL: Setting parameter langevinpistontemp to 112 TCL: Running for 600 steps PRESSURE: 31800 -45.4266 -136 -130.657 -99.5824 -243.332 -3.48853 23.7749 20.8075 17.9356 GPRESSURE: 31800 2.73848 -147.764 -148.848 -57.1673 -210.634 -59.8587 53.4932 -8.60423 61.5554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 31800 310.7178 937.8799 1653.6605 50.5687 -262973.9336 30862.7291 66.5705 0.0000 12527.2172 -216564.5900 108.6425 -229091.8071 -216525.7584 108.6425 -90.2744 -48.7801 534703.3120 -90.2744 -48.7801 PRESSURE: 31840 24.9079 192.904 -114.162 169.613 -107.162 -77.5494 -10.8034 -49.6281 -61.1385 GPRESSURE: 31840 84.3024 177.503 -98.483 163.409 -90.1794 -82.7851 -35.5556 -67.5422 -21.2402 PRESSAVG: 31840 9.61102 41.699 -98.8735 46.4352 -30.9815 -56.0289 30.0212 -28.2929 12.4556 GPRESSAVG: 31840 9.91421 41.6284 -105.544 44.6782 -36.8703 -48.2166 30.8195 -32.0693 18.5518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31840 CPU: 83.5111, 0.00253966/step Wall: 83.5111, 0.00253966/step, 0.000395058 hours remaining, 206.546875 MB of memory in use. ENERGY: 31840 302.8609 956.8698 1656.9333 42.0340 -262941.0530 30865.0369 69.6302 0.0000 12490.5168 -216557.1711 108.3242 -229047.6879 -216515.9621 108.3786 -47.7974 -9.0391 535132.8401 -2.9716 -2.8014 PRESSURE: 31880 -79.3471 113.316 -16.3084 21.635 -106.975 127.188 30.2247 140.566 -20.1044 GPRESSURE: 31880 -55.9178 115.495 -2.35871 -5.99078 -50.0378 116.309 36.3921 64.218 22.6244 PRESSAVG: 31880 26.6608 16.086 -110.335 -34.0957 -55.8975 34.6726 -39.6726 55.2151 29.0706 GPRESSAVG: 31880 28.6596 13.3625 -106.111 -35.4058 -50.9267 29.9412 -38.4423 59.179 20.8396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31880 CPU: 83.6128, 0.00254226/step Wall: 83.6128, 0.00254226/step, 0.000367215 hours remaining, 206.546875 MB of memory in use. ENERGY: 31880 303.0809 947.1194 1662.3758 45.5281 -262984.1231 30911.2521 73.2716 0.0000 12483.5509 -216557.9444 108.2638 -229041.4953 -216522.6598 108.4300 -68.8088 -27.7771 535068.1555 -0.0554 -0.4758 PRESSURE: 31920 -0.274904 110.2 -123.547 -13.6025 -41.2181 -10.8367 -133.594 -10.13 -117.223 GPRESSURE: 31920 53.9742 109.554 -74.2995 66.6065 16.1955 -39.6586 -151.325 15.6601 -104.9 PRESSAVG: 31920 -26.5374 132.213 -56.6686 17.0825 47.2851 -13.8426 -37.3806 -0.381515 9.86656 GPRESSAVG: 31920 -26.9537 135.892 -58.0554 23.9547 48.9027 -8.89189 -41.6366 -3.22652 8.13656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31920 CPU: 83.715, 0.00255621/step Wall: 83.715, 0.00255621/step, 0.000340828 hours remaining, 206.546875 MB of memory in use. ENERGY: 31920 309.7159 943.5850 1659.3822 45.9956 -263086.1527 30950.9267 72.8306 0.0000 12533.9294 -216569.7872 108.7007 -229103.7166 -216529.1661 108.3287 -52.9055 -11.5766 534596.3334 10.2048 10.0285 PRESSURE: 31960 -64.2171 117.821 -126.362 70.7339 -6.87953 86.4201 -130.738 12.3735 -18.8638 GPRESSURE: 31960 24.5168 128.161 -133.01 72.3031 -6.89301 90.5255 -135.728 19.1956 12.1983 PRESSAVG: 31960 38.064 103.77 -30.4719 12.2561 -37.6497 36.428 -50.9101 -3.51244 22.7061 GPRESSAVG: 31960 40.0289 103.847 -31.3367 13.5316 -43.6751 29.391 -49.854 1.2706 27.0646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31960 CPU: 83.8173, 0.00255578/step Wall: 83.8173, 0.00255578/step, 0.000312373 hours remaining, 206.546875 MB of memory in use. ENERGY: 31960 294.2948 937.1218 1656.2806 45.2767 -263006.0954 30869.5441 66.8267 0.0000 12574.1813 -216562.5693 109.0498 -229136.7506 -216523.5587 108.5811 -29.9868 9.9407 534505.3358 7.7068 7.8061 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES PRESSURE: 32000 -87.1878 100.308 33.2837 94.3631 -346.244 113.847 84.8559 34.7656 -202.769 GPRESSURE: 32000 -24.4455 82.7849 -10.0541 123.655 -301.87 183.225 100.342 -36.4723 -185.471 PRESSAVG: 32000 27.7354 85.3987 -65.7995 60.4066 -1.78411 48.3766 -36.3841 -38.1466 -61.798 GPRESSAVG: 32000 26.3105 88.0351 -58.7693 61.3407 1.42911 52.7838 -35.0247 -43.7655 -63.3824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32000 CPU: 83.9295, 0.00280529/step Wall: 83.9295, 0.00280528/step, 0.000311698 hours remaining, 206.546875 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: 32000 308.3179 976.1476 1647.2666 38.9526 -262681.4594 30575.1993 70.0919 0.0000 12531.3006 -216534.1830 108.6779 -229065.4835 -216496.5116 108.7275 -212.0670 -170.5956 535035.6426 -11.9489 -11.8809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32040 -29.3428 38.6533 -63.0353 89.4461 -175.81 -6.09597 -47.1839 -40.601 -246.548 GPRESSURE: 32040 41.7397 51.8905 -108.608 -2.28603 -191.868 50.2435 -9.57109 -68.7795 -178.842 PRESSAVG: 32040 125.552 76.2387 28.3663 103.796 -94.4466 117.564 66.9647 59.3978 10.8727 GPRESSAVG: 32040 126.658 76.7346 17.9257 94.5377 -96.0291 114.672 71.6413 69.9641 10.7229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32040 CPU: 84.0371, 0.0026899/step Wall: 84.0371, 0.0026899/step, 0.00026899 hours remaining, 206.546875 MB of memory in use. ENERGY: 32040 306.9884 956.0243 1656.3600 43.7851 -262831.6039 30683.8194 69.0614 0.0000 12596.9218 -216518.6435 109.2470 -229115.5653 -216478.5465 108.7185 -150.5672 -109.6566 534877.0252 13.9926 13.7839 PRESSURE: 32080 -120.761 -24.049 69.9168 61.6879 -105.081 28.19 68.8959 15.4179 -68.6716 GPRESSURE: 32080 -62.1605 -43.2861 100.248 93.9152 -55.739 59.3609 68.7553 -13.8847 -52.7614 PRESSAVG: 32080 79.0051 98.2309 -21.8532 165.607 -84.8388 12.9947 -20.8529 -3.73462 -4.71124 GPRESSAVG: 32080 79.1847 94.0711 -14.8754 170.684 -84.5873 11.0534 -26.1369 -10.2674 -5.09184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32080 CPU: 84.1391, 0.00255107/step Wall: 84.1391, 0.00255107/step, 0.000226761 hours remaining, 206.546875 MB of memory in use. ENERGY: 32080 302.9688 967.1297 1668.1050 43.3463 -262891.6941 30825.2378 67.7137 0.0000 12503.7728 -216513.4200 108.4392 -229017.1929 -216472.0272 108.8922 -98.1711 -56.8870 534791.3139 -3.5150 -3.4981 PRESSURE: 32120 60.614 -62.2132 -96.029 -6.82149 51.7947 63.9561 -60.8092 95.8674 15.1058 GPRESSURE: 32120 96.1404 -75.9219 -104.205 -22.826 107.504 28.6614 -28.633 153.85 50.7066 PRESSAVG: 32120 82.1709 -20.9191 -20.5539 52.3213 13.0933 47.253 -1.30569 56.8055 -13.0002 GPRESSAVG: 32120 79.8458 -19.4978 -25.0152 48.9312 13.7145 50.1788 5.72239 60.3307 -11.6124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32120 CPU: 84.2411, 0.0025489/step Wall: 84.2411, 0.0025489/step, 0.000198248 hours remaining, 206.562500 MB of memory in use. ENERGY: 32120 293.8511 963.9359 1655.7501 47.5239 -262992.7671 30949.0140 67.5459 0.0000 12521.3396 -216493.8066 108.5916 -229015.1462 -216456.3703 108.6301 42.5049 84.7838 534455.5866 27.4213 27.3160 PRESSURE: 32160 -38.7047 48.1009 -62.6104 56.4926 2.55025 26.8888 -31.7247 74.3126 -21.4143 GPRESSURE: 32160 5.29706 52.9129 -84.3707 113.123 27.6094 -1.78227 -62.9875 63.0943 33.156 PRESSAVG: 32160 -110.922 -11.3266 -85.1863 20.7644 -18.4581 -3.93184 -46.5866 40.8654 87.9557 GPRESSAVG: 32160 -108.045 -12.9779 -82.1693 23.7783 -20.902 -5.49412 -51.1971 34.8536 86.7611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32160 CPU: 84.343, 0.00254685/step Wall: 84.343, 0.00254685/step, 0.00016979 hours remaining, 206.562500 MB of memory in use. ENERGY: 32160 297.9515 945.7098 1653.1156 48.2533 -262890.8486 30824.2189 68.3954 0.0000 12589.8579 -216463.3461 109.1858 -229053.2040 -216426.0375 108.9704 -19.1896 22.0208 534895.4486 -13.8080 -14.0620 PRESSURE: 32200 70.1403 -80.08 19.8783 -82.4856 34.292 -19.3663 40.8608 -5.74319 -107.995 GPRESSURE: 32200 124.37 -80.708 23.0312 -89.543 64.6734 -18.6585 1.90432 11.5108 -67.5325 PRESSAVG: 32200 41.0075 -17.8439 -47.5871 -9.54871 30.5347 32.6783 -25.4396 62.1111 -57.8385 GPRESSAVG: 32200 40.7462 -13.7363 -43.9617 -7.85666 32.6315 30.0474 -26.6855 63.7444 -58.5282 TIMING: 32200 CPU: 84.4451, 0.00255324/step Wall: 84.4451, 0.00255324/step, 0.000141847 hours remaining, 206.562500 MB of memory in use. ENERGY: 32200 300.9377 916.6496 1667.1435 43.9013 -262882.5206 30871.7242 69.7647 0.0000 12554.8940 -216457.5056 108.8826 -229012.3996 -216418.2671 108.9670 -1.1876 40.5036 534667.2789 4.5679 4.9498 PRESSURE: 32240 120.409 56.3985 -44.2106 28.8254 -132.736 -154.092 43.6516 -163.076 1.6593 GPRESSURE: 32240 155.19 57.9892 -22.4703 67.9662 -63.8156 -120.825 45.8961 -178.727 10.6991 PRESSAVG: 32240 125.94 92.6148 -93.7394 72.7951 -67.8381 -69.8957 -38.467 -68.8351 20.2495 GPRESSAVG: 32240 125.588 90.782 -98.8227 74.8876 -66.2214 -70.6857 -36.9106 -65.9517 18.444 TIMING: 32240 CPU: 84.5469, 0.00254606/step Wall: 84.5469, 0.00254606/step, 0.000113158 hours remaining, 206.562500 MB of memory in use. ENERGY: 32240 317.4642 961.6954 1660.2157 43.1522 -263056.1543 31007.5884 69.2104 0.0000 12572.0492 -216424.7787 109.0313 -228996.8279 -216383.0984 109.0091 -3.5559 34.0245 534586.1386 26.1172 25.9367 LDB: ============= START OF LOAD BALANCING ============== 88.0681 LDB: ============== END OF LOAD BALANCING =============== 88.0683 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.0699 PRESSURE: 32280 167.142 110.387 -142.498 127.775 -176.38 31.401 -39.2743 -9.5855 20.2703 GPRESSURE: 32280 181.045 93.5874 -158.572 81.9739 -135.915 49.7052 -80.273 23.0587 92.2299 PRESSAVG: 32280 58.4865 26.393 -14.6895 12.8934 -33.6998 -9.27194 81.532 -41.6438 -80.9999 GPRESSAVG: 32280 55.617 23.1213 -14.0195 15.8459 -35.0661 -8.6279 79.2156 -39.919 -75.9601 TIMING: 32280 CPU: 84.651, 0.00260223/step Wall: 84.651, 0.00260224/step, 8.67412e-05 hours remaining, 206.187500 MB of memory in use. ENERGY: 32280 299.6824 943.8134 1656.3871 52.8061 -262988.4911 30980.1006 64.8657 0.0000 12574.6995 -216416.1363 109.0543 -228990.8358 -216378.7933 108.9758 3.6776 45.7869 534612.5055 -18.7377 -18.4697 PRESSURE: 32320 -118.71 -38.012 -52.5597 -1.19595 44.8056 32.3569 48.9675 -1.42558 94.889 GPRESSURE: 32320 -50.4544 -67.4906 -83.8122 -18.5766 69.0563 61.8098 -19.3709 -57.876 124.528 PRESSAVG: 32320 -10.461 36.6755 -99.5529 73.6233 -18.7227 -31.4671 5.60651 -63.6857 45.069 GPRESSAVG: 32320 -5.53187 36.4759 -102.048 71.242 -20.4955 -24.568 8.13589 -69.9788 42.4878 TIMING: 32320 CPU: 84.7528, 0.00254419/step Wall: 84.7528, 0.00254419/step, 5.65376e-05 hours remaining, 206.187500 MB of memory in use. ENERGY: 32320 296.8779 974.0496 1657.2036 46.5328 -262945.6895 30938.8576 64.5146 0.0000 12587.0849 -216380.5684 109.1617 -228967.6533 -216340.7869 109.2413 6.9948 47.7100 534610.8772 5.2951 5.4868 LDB: ============= START OF LOAD BALANCING ============== 88.3246 LDB: Largest compute 5788 load 0.017677 is 15.0% of average load 0.117898 LDB: Average compute 0.001327 is 1.1% of average load 0.117898 LDB: TIME 88.3283 LOAD: AVG 0.117898 MAX 0.162869 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.188 MB LDB: TIME 88.3287 LOAD: AVG 0.117898 MAX 0.162869 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.227 MB LDB: TIME 88.3288 LOAD: AVG 0.117898 MAX 0.162869 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 88.3307 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.3351 PRESSURE: 32360 -45.8921 137.808 -135.607 118.726 -216.802 22.3793 -41.8682 -19.0173 -327.296 GPRESSURE: 32360 0.012143 95.8577 -194.52 112.835 -183.838 57.0829 0.115568 9.39176 -280.06 PRESSAVG: 32360 -11.4142 35.6817 -43.6414 48.111 -89.6065 39.7317 54.2319 3.40379 70.2158 GPRESSAVG: 32360 -12.4476 36.3221 -42.239 46.4509 -85.8979 36.9244 54.6916 3.50264 67.2982 TIMING: 32360 CPU: 84.866, 0.00283097/step Wall: 84.866, 0.00283097/step, 3.14553e-05 hours remaining, 205.894531 MB of memory in use. ENERGY: 32360 317.1312 945.5210 1649.8946 46.1993 -262637.4371 30663.5467 69.0874 0.0000 12576.9965 -216369.0604 109.0742 -228946.0569 -216329.7806 109.2757 -196.6634 -154.6284 535394.3073 -10.2683 -10.3491 PRESSURE: 32400 -120.395 13.1501 -46.5627 -24.0229 -54.7032 74.6233 27.942 54.8878 -145.948 GPRESSURE: 32400 -52.2676 68.575 -21.7264 -45.8393 -33.8274 55.3703 2.45179 37.4956 -121.12 PRESSAVG: 32400 61.6189 65.2591 -51.0869 31.6337 11.1261 59.0527 35.8939 24.33 -28.7624 GPRESSAVG: 32400 62.4727 67.7943 -50.3891 31.4746 7.919 56.3658 30.9029 28.6691 -25.7089 TIMING: 32400 CPU: 84.9676, 0.00254047/step Wall: 84.9676, 0.00254047/step, 0 hours remaining, 205.894531 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: 32400 323.8565 939.8717 1634.4988 43.0354 -262728.1561 30765.1139 67.0861 0.0000 12593.6802 -216361.0134 109.2189 -228954.6936 -216320.5558 109.2395 -107.0155 -69.0716 534694.1051 14.6609 14.8943 TCL: Setting parameter langevintemp to 113 TCL: Setting parameter langevinpistontemp to 113 TCL: Running for 600 steps PRESSURE: 32400 -122.631 13.5486 -46.026 -23.6246 -52.9119 74.8573 28.4786 55.1212 -150.26 GPRESSURE: 32400 -52.1565 68.4626 -22.098 -45.9518 -33.7028 55.2291 2.08001 37.3539 -121.008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32400 323.8565 939.8717 1634.4988 43.0354 -262728.1557 30765.1139 67.0861 0.0000 12593.2971 -216361.3961 109.2156 -228954.6932 -216322.4903 109.2156 -108.6010 -68.9557 534694.1051 -108.6010 -68.9557 PRESSURE: 32440 -123.331 -47.8648 -39.4572 -68.795 7.2436 -25.3019 41.0974 -16.8159 51.9931 GPRESSURE: 32440 -85.5096 -12.8341 -129.655 -57.2679 67.8922 -13.4156 64.1164 -14.1496 70.2441 PRESSAVG: 32440 40.7128 -11.5767 -70.6307 -49.3974 -24.4069 -14.519 4.75706 -14.7311 0.907965 GPRESSAVG: 32440 38.0595 -7.0161 -74.182 -50.3397 -24.8255 -15.8956 7.34132 -17.349 3.2481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32440 CPU: 85.0752, 0.00254765/step Wall: 85.0752, 0.00254765/step, 0.000396302 hours remaining, 205.894531 MB of memory in use. ENERGY: 32440 305.9789 948.6966 1664.5311 45.7319 -262881.1922 30882.1778 61.3933 0.0000 12628.0923 -216344.5902 109.5174 -228972.6826 -216305.7508 109.5979 -21.3648 17.5422 534492.9501 5.7379 5.4940 PRESSURE: 32480 97.5204 111.63 -116.167 158.966 60.6813 -25.2229 -65.402 -16.7296 3.52909 GPRESSURE: 32480 156.011 70.6342 -87.1584 177.645 114.874 -27.7483 -101.529 -10.1221 12.6367 PRESSAVG: 32480 -20.0805 32.499 -57.0864 52.1589 -38.7675 39.6183 1.8672 48.6547 53.9062 GPRESSAVG: 32480 -17.392 25.0511 -55.9802 54.1662 -36.88 47.9254 2.87657 45.4387 50.1307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32480 CPU: 85.1772, 0.00255007/step Wall: 85.1772, 0.00255007/step, 0.000368344 hours remaining, 205.894531 MB of memory in use. ENERGY: 32480 311.0603 969.3466 1653.8886 44.9300 -263003.5154 31006.5640 63.4820 0.0000 12612.8765 -216341.3674 109.3854 -228954.2439 -216301.4159 109.3698 53.9103 94.5071 534297.1770 -1.6472 -1.3804 PRESSURE: 32520 35.9429 21.5866 -36.6619 108.364 13.4181 68.8397 1.46095 54.6054 68.6394 GPRESSURE: 32520 45.9015 -17.4121 -27.8936 142.448 77.9304 41.861 -4.75436 42.6003 111.901 PRESSAVG: 32520 39.752 -11.9429 -133.172 55.0554 -29.823 -29.3757 -86.71 -27.7424 -27.9389 GPRESSAVG: 32520 39.7929 -12.4758 -130.472 53.3105 -30.2089 -28.3408 -87.2874 -26.5009 -28.2648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32520 CPU: 85.2794, 0.00255549/step Wall: 85.2794, 0.00255549/step, 0.000340732 hours remaining, 205.894531 MB of memory in use. ENERGY: 32520 307.5851 961.1579 1648.4771 47.9591 -262939.7646 30955.6049 66.5171 0.0000 12612.5170 -216339.9464 109.3823 -228952.4634 -216302.3512 109.2770 39.3335 78.5775 534206.6630 -6.0033 -6.2269 PRESSURE: 32560 -76.0913 48.0556 27.1667 116.051 -42.1966 46.1844 80.9437 37.3913 -65.5138 GPRESSURE: 32560 -60.213 44.2617 59.039 158.405 15.4835 30.7815 109.155 34.8431 -15.9302 PRESSAVG: 32560 -13.2032 31.5504 -30.3331 112.848 4.19967 39.5014 18.4453 21.3785 5.81226 GPRESSAVG: 32560 -16.0787 32.3515 -27.2532 118.492 4.48602 37.3114 19.7272 22.9375 8.6426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32560 CPU: 85.3815, 0.0025525/step Wall: 85.3815, 0.0025525/step, 0.000311973 hours remaining, 205.894531 MB of memory in use. ENERGY: 32560 301.2213 980.4172 1652.7791 43.6549 -262808.4279 30830.0865 72.3346 0.0000 12590.8368 -216337.0976 109.1943 -228927.9344 -216297.7711 109.3997 -61.2672 -20.2199 534577.9661 -1.0637 -0.9834 PRESSURE: 32600 -196.583 19.5093 -32.6324 80.308 -98.4946 4.17581 13.1675 5.55091 -107.334 GPRESSURE: 32600 -159.947 19.3876 -39.5312 88.7211 -61.188 -50.5033 26.0177 -11.293 -60.2521 PRESSAVG: 32600 -39.7271 62.9436 -8.44805 117.08 -28.1697 44.099 46.8336 40.9556 76.1926 GPRESSAVG: 32600 -39.2787 68.5252 -10.2815 115.531 -27.4273 40.0114 47.8573 41.0182 74.4654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32600 CPU: 85.4834, 0.00254788/step Wall: 85.4834, 0.00254788/step, 0.000283098 hours remaining, 205.894531 MB of memory in use. ENERGY: 32600 302.6390 955.8562 1648.8837 47.3252 -262705.7983 30720.5357 73.1921 0.0000 12640.5324 -216316.8340 109.6253 -228957.3663 -216276.0691 109.4968 -134.1375 -93.7957 534731.4753 2.7653 2.5865 PRESSURE: 32640 2.49509 -1.25282 -111.646 52.6883 74.4198 -14.5235 -61.8535 -9.77613 8.93066 GPRESSURE: 32640 42.1047 -1.42783 -90.2612 33.2128 144.394 21.9495 -68.054 7.25926 28.0662 PRESSAVG: 32640 23.636 52.3917 -77.6022 112.324 28.1971 25.1387 -34.5444 30.5386 -84.8076 GPRESSAVG: 32640 22.6791 49.0174 -77.2642 111.978 26.0028 19.4889 -38.4281 40.3684 -81.8431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32640 CPU: 85.5858, 0.00255826/step Wall: 85.5858, 0.00255825/step, 0.000255825 hours remaining, 205.894531 MB of memory in use. ENERGY: 32640 290.9948 967.4796 1659.5645 47.0590 -262860.5935 30833.3195 71.9874 0.0000 12668.1171 -216322.0717 109.8645 -228990.1888 -216282.0293 109.7030 28.6152 71.5217 534503.4674 -10.9915 -11.0537 PRESSURE: 32680 -227.481 -45.6415 23.8456 -21.6239 -124.892 2.00556 70.5428 -0.581729 -275.202 GPRESSURE: 32680 -174.706 -38.4977 6.75561 -12.0278 -52.5275 51.1944 101.957 -11.3333 -281.115 PRESSAVG: 32680 -0.576148 64.5653 -23.7153 102.384 6.68809 23.239 30.2075 27.6724 -20.3161 GPRESSAVG: 32680 -1.18881 67.0342 -25.7167 103.038 12.6985 32.5848 30.957 17.1367 -25.6667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32680 CPU: 85.6876, 0.00254659/step Wall: 85.6876, 0.00254659/step, 0.000226364 hours remaining, 205.894531 MB of memory in use. ENERGY: 32680 310.7685 953.8406 1649.9694 43.5666 -262443.0139 30538.5630 66.3999 0.0000 12588.1345 -216291.7715 109.1708 -228879.9060 -216252.3911 109.6531 -209.1917 -169.4494 534859.8455 -4.7347 -4.7190 PRESSURE: 32720 23.1776 103.204 -69.7646 119.81 -94.7148 114.164 -24.7707 74.0611 -62.9426 GPRESSURE: 32720 69.4725 74.2284 -121.157 99.2118 -31.4193 41.1772 22.2386 88.8767 -51.6538 PRESSAVG: 32720 58.8925 18.0089 -85.3013 37.2522 18.454 32.0423 -50.2739 6.18378 -68.6786 GPRESSAVG: 32720 59.8457 20.35 -83.145 32.4685 15.9312 28.9547 -46.2867 10.0071 -67.9038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32720 CPU: 85.7892, 0.00254002/step Wall: 85.7892, 0.00254002/step, 0.000197557 hours remaining, 205.894531 MB of memory in use. ENERGY: 32720 315.2663 954.6152 1658.9222 47.1088 -262838.1045 30865.9173 65.0265 0.0000 12662.3389 -216268.9095 109.8144 -228931.2483 -216226.9169 109.7412 -44.8266 -4.5336 534423.4382 2.8893 2.6243 PRESSURE: 32760 -140.46 -14.0219 9.04577 38.0991 35.6169 -78.0632 103.797 -99.6396 51.0094 GPRESSURE: 32760 -100.088 47.3322 52.3501 40.8864 82.4115 -71.0136 46.0762 -98.6281 93.6766 PRESSAVG: 32760 71.2646 148.98 -40.6974 188.884 -31.6462 15.1764 32.286 -19.3657 32.0249 GPRESSAVG: 32760 72.5834 144.623 -36.9557 188.474 -34.0612 18.6975 28.3475 -20.676 33.2472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32760 CPU: 85.8907, 0.00253692/step Wall: 85.8907, 0.00253692/step, 0.000169128 hours remaining, 205.894531 MB of memory in use. ENERGY: 32760 294.2900 991.4354 1648.6290 42.0584 -262946.6458 30887.4318 68.1355 0.0000 12737.1722 -216277.4936 110.4634 -229014.6658 -216233.8032 109.7087 -17.9444 25.3335 534535.3633 23.8811 23.9231 PRESSURE: 32800 110.654 68.7236 -75.0508 138.226 -200.419 4.91069 38.5779 32.4516 -94.9052 GPRESSURE: 32800 157.552 53.8563 -53.4418 156.013 -165.013 -14.1866 -17.144 8.93221 -61.922 PRESSAVG: 32800 12.9286 1.1867 -63.0944 60.4406 -9.38075 -67.6208 51.4817 -63.385 -47.4244 GPRESSAVG: 32800 9.92446 1.1718 -74.8323 64.5475 -10.1084 -71.2862 57.4503 -62.0547 -44.8489 TIMING: 32800 CPU: 85.9925, 0.00254385/step Wall: 85.9925, 0.00254385/step, 0.000141325 hours remaining, 205.894531 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: 32800 285.1027 931.5547 1646.1442 46.1041 -262737.1615 30810.4079 67.5224 0.0000 12705.9548 -216244.3707 110.1926 -228950.3255 -216202.3209 109.6923 -61.5566 -23.1277 534921.1394 -14.6255 -15.0109 PRESSURE: 32840 -47.4478 193.599 -61.126 266.947 -29.2614 -78.2263 -16.51 -31.1194 -33.1949 GPRESSURE: 32840 0.803371 180.026 -122.992 289.987 24.6303 -49.7326 45.9551 -84.1563 -14.8217 PRESSAVG: 32840 33.653 15.0607 -32.1944 96.2405 -40.1168 -64.9503 49.8692 -25.5898 -6.22211 GPRESSAVG: 32840 35.2734 15.3539 -27.2645 89.3954 -40.1455 -60.6067 42.0585 -27.3283 -7.78653 TIMING: 32840 CPU: 86.0939, 0.00253557/step Wall: 86.0939, 0.00253557/step, 0.000112692 hours remaining, 205.894531 MB of memory in use. ENERGY: 32840 318.2501 971.3268 1643.4992 48.7691 -262843.2997 30907.1115 69.1377 0.0000 12691.3715 -216193.8338 110.0662 -228885.2053 -216154.3989 110.0844 -36.6347 3.5373 534583.1649 -4.2286 -4.2195 PRESSURE: 32880 31.3845 131.477 -5.91354 153.151 26.1479 -59.0629 -59.5223 -49.1406 -58.4077 GPRESSURE: 32880 69.0309 140.017 -30.6523 116.951 69.8476 -91.7908 -44.839 -37.8841 -20.5655 PRESSAVG: 32880 13.0996 76.8336 6.27434 127.859 -7.65054 -28.1391 -2.61236 -0.350745 -11.9776 GPRESSAVG: 32880 13.3836 77.0595 5.42977 128.622 -9.86306 -28.3456 6.99927 -0.862323 -10.1936 TIMING: 32880 CPU: 86.196, 0.00255284/step Wall: 86.196, 0.00255284/step, 8.50947e-05 hours remaining, 205.894531 MB of memory in use. ENERGY: 32880 305.7491 984.1869 1642.2643 48.8088 -262884.0881 30961.3284 65.6414 0.0000 12713.2771 -216162.8321 110.2561 -228876.1092 -216125.8752 110.0775 -0.2918 39.4377 534372.1393 -2.1762 -2.2244 PRESSURE: 32920 -50.4581 119.362 28.257 94.852 58.8485 -22.5045 -77.1156 -60.4704 -9.17089 GPRESSURE: 32920 -28.7274 57.6201 71.7025 126.943 98.0748 -11.6222 -138.972 -60.9969 51.2126 PRESSAVG: 32920 -27.3657 133.43 -1.4152 125.631 -22.1182 9.49766 -89.4378 -2.30005 66.7881 GPRESSAVG: 32920 -28.2673 129.215 5.81406 125.597 -16.8978 5.61245 -100.733 -0.271372 62.4262 TIMING: 32920 CPU: 86.2979, 0.00254884/step Wall: 86.2979, 0.00254884/step, 5.66409e-05 hours remaining, 205.894531 MB of memory in use. ENERGY: 32920 310.1635 977.7449 1653.5879 47.2940 -262838.7374 30941.3014 67.6643 0.0000 12667.6525 -216173.3289 109.8605 -228840.9815 -216133.2758 110.2648 -0.2601 40.1867 534541.2397 5.7681 5.7537 PRESSURE: 32960 -191.217 110.459 116.865 78.8866 37.2237 208.187 36.2731 140.471 -297.471 GPRESSURE: 32960 -134.187 109.775 138.531 95.9546 16.9251 194.504 50.9666 156.685 -210.951 PRESSAVG: 32960 49.8432 102.615 8.3346 78.7041 11.1543 60.3161 -92.8304 0.45953 -44.7917 GPRESSAVG: 32960 52.8448 107.913 3.66056 80.7274 6.66063 62.6557 -88.1185 -4.74724 -43.245 TIMING: 32960 CPU: 86.4003, 0.00255772/step Wall: 86.4003, 0.00255772/step, 2.84191e-05 hours remaining, 205.894531 MB of memory in use. ENERGY: 32960 287.8767 972.2387 1650.8605 43.2265 -262379.6346 30577.4745 60.3220 0.0000 12653.6060 -216134.0297 109.7386 -228787.6356 -216095.3369 110.1864 -150.4880 -109.4041 535229.8978 5.4019 5.4201 PRESSURE: 33000 47.0598 53.9482 -71.7838 45.9263 -166.415 72.8682 -125.024 33.132 -86.4712 GPRESSURE: 33000 61.3566 30.8687 -128.843 65.9223 -145.483 81.1022 -152.196 48.0022 -1.72217 PRESSAVG: 33000 44.947 93.4861 -18.6102 65.1815 -45.3227 80.1345 -78.8354 24.5311 -0.684145 GPRESSAVG: 33000 41.3538 96.1308 -15.8053 61.5569 -40.5058 81.2335 -76.397 27.1228 -1.98384 TIMING: 33000 CPU: 86.5031, 0.00257233/step Wall: 86.5031, 0.00257233/step, 0 hours remaining, 205.894531 MB of memory in use. ENERGY: 33000 308.0082 973.1449 1648.9309 43.4150 -262752.8767 30825.5182 64.3083 0.0000 12780.6846 -216108.8666 110.8407 -228889.5512 -216069.3886 110.4719 -68.6089 -28.6163 535138.3842 -0.3533 -0.3786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 114 TCL: Setting parameter langevinpistontemp to 114 TCL: Running for 600 steps PRESSURE: 33000 44.6242 53.297 -72.4553 45.2748 -166.068 69.9778 -125.696 30.242 -85.3128 GPRESSURE: 33000 61.4655 30.9125 -128.937 65.966 -145.646 81.0314 -152.29 47.9317 -1.57069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 33000 308.0082 973.1449 1648.9309 43.4150 -262752.8768 30825.5182 64.3083 0.0000 12780.2996 -216109.2517 110.8374 -228889.5513 -216070.3146 110.8374 -68.9187 -28.5838 535138.3842 -68.9187 -28.5838 PRESSURE: 33040 33.2284 145.791 26.3526 193.371 -206.373 53.7123 -3.82468 77.8504 70.412 GPRESSURE: 33040 85.0963 112.224 22.4995 138.534 -171.031 38.2639 -39.9596 71.6758 92.1114 PRESSAVG: 33040 11.5194 115.6 -65.2219 141.11 -27.5523 40.2403 -111.585 31.446 32.2723 GPRESSAVG: 33040 6.30665 118.178 -69.0919 144.156 -26.3697 39.6301 -108.547 29.3401 36.6662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33040 CPU: 86.6392, 0.0025375/step Wall: 86.6392, 0.0025375/step, 0.000394722 hours remaining, 205.894531 MB of memory in use. ENERGY: 33040 323.8451 954.7570 1658.5950 45.0368 -262929.0391 30927.1476 70.8839 0.0000 12840.6453 -216108.1284 111.3607 -228948.7737 -216067.4622 110.7198 -34.2442 2.0590 534912.7506 5.4131 5.5344 PRESSURE: 33080 -188.553 48.697 93.7177 157.835 -9.41323 -31.0278 112.045 26.8071 34.5538 GPRESSURE: 33080 -116.472 49.919 56.2178 165.96 22.4189 -37.1708 115.753 43.1892 60.5579 PRESSAVG: 33080 -0.771989 53.6936 11.0964 121.644 -71.6434 16.192 -0.668959 62.1328 57.0358 GPRESSAVG: 33080 6.5374 46.9747 10.1848 120.164 -73.4803 14.4768 -5.82976 73.4581 52.8505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33080 CPU: 86.7415, 0.00255736/step Wall: 86.7415, 0.00255736/step, 0.000369397 hours remaining, 205.894531 MB of memory in use. ENERGY: 33080 313.0318 952.1606 1657.3678 46.3670 -262636.3808 30776.5186 64.5090 0.0000 12759.7179 -216066.7080 110.6589 -228826.4259 -216024.0157 110.4525 -54.4708 -11.1652 534620.0155 -5.1265 -4.6975 PRESSURE: 33120 15.0798 24.6233 -59.3705 187.252 -175.423 -23.7404 -11.3765 -0.930025 -162.268 GPRESSURE: 33120 78.1548 -4.08145 -62.6996 145.404 -154.376 -26.5441 -53.3423 -30.3467 -134.841 PRESSAVG: 33120 46.2964 33.5928 -0.878828 176.961 -38.8685 4.44082 47.1059 43.6577 60.4883 GPRESSAVG: 33120 46.0789 31.8762 0.443879 183.748 -38.8042 6.10793 42.8832 38.5077 60.0116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33120 CPU: 86.8433, 0.00254512/step Wall: 86.8433, 0.00254512/step, 0.000339349 hours remaining, 205.929688 MB of memory in use. ENERGY: 33120 307.3482 982.5911 1654.5492 49.6310 -262530.0159 30707.6127 67.5972 0.0000 12746.3476 -216014.3388 110.5429 -228760.6864 -215973.6803 110.6821 -107.5370 -70.3543 534774.2583 22.6387 22.4288 PRESSURE: 33160 -54.8901 -33.2243 -4.83276 87.5639 80.5588 93.6083 27.0156 86.208 -50.1923 GPRESSURE: 33160 -28.7238 72.2946 -6.52424 11.3891 118.429 105.573 36.1806 38.5864 14.8731 PRESSAVG: 33160 103.785 -10.2258 -4.46284 145.123 21.8595 115.948 28.8797 123.704 -69.0542 GPRESSAVG: 33160 104.53 -8.86348 -9.49772 140.835 19.2737 114.887 35.5771 123.984 -67.5695 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33160 CPU: 86.9454, 0.00255441/step Wall: 86.9454, 0.00255441/step, 0.000312205 hours remaining, 205.929688 MB of memory in use. ENERGY: 33160 308.7663 966.7915 1650.8322 45.5065 -262743.1775 30953.8292 68.5196 0.0000 12744.1516 -216004.7806 110.5239 -228748.9321 -215965.2916 110.8001 -8.1745 34.8594 534712.7530 18.8634 18.7448 PRESSURE: 33200 109.405 89.9718 19.7459 93.1955 -81.0928 111.179 60.1353 62.2648 -82.8104 GPRESSURE: 33200 150.417 83.0051 87.7672 100.461 -12.6429 137.357 -4.70131 73.8632 -70.6262 PRESSAVG: 33200 67.5213 66.7108 -16.5757 120.559 0.112619 55.1346 22.5328 27.7789 -74.0704 GPRESSAVG: 33200 65.5353 64.9563 -8.9402 128.013 3.8077 53.8655 17.5928 28.0733 -76.4219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33200 CPU: 87.0469, 0.00253585/step Wall: 87.0469, 0.00253585/step, 0.000281761 hours remaining, 205.929688 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: 33200 299.5099 957.9477 1654.7448 47.7579 -262655.2258 30856.2456 66.5037 0.0000 12800.4285 -215972.0877 111.0120 -228772.5162 -215931.2546 110.7894 -18.1661 22.3826 534829.3079 -2.1455 -2.3597 PRESSURE: 33240 -72.3946 156.388 -26.5436 103.848 174 -4.49302 53.8838 -68.2472 -5.43721 GPRESSURE: 33240 -41.6239 189.184 23.8698 84.1755 214.782 7.68385 31.4725 -107.444 48.7553 PRESSAVG: 33240 2.80114 99.3983 -3.02943 72.9216 35.9171 45.2971 53.0592 -13.1691 -79.0749 GPRESSAVG: 33240 1.23739 99.0781 -4.16518 67.6637 36.9777 44.5126 52.9638 -13.1122 -78.4672 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33240 CPU: 87.1486, 0.00254435/step Wall: 87.1486, 0.00254435/step, 0.000254435 hours remaining, 205.929688 MB of memory in use. ENERGY: 33240 297.2993 967.0560 1653.6722 43.1344 -262819.1800 30948.7485 67.9042 0.0000 12874.8410 -215966.5243 111.6573 -228841.3653 -215929.5595 111.2408 32.0561 73.9711 534839.5488 -13.4522 -13.4174 PRESSURE: 33280 -10.1489 29.438 -76.1745 -81.4135 -91.6953 25.9883 54.9643 -16.4906 -77.4452 GPRESSURE: 33280 64.1269 60.6648 -77.0672 -144.455 -70.7272 -3.70087 34.1022 19.8603 -52.9838 PRESSAVG: 33280 14.685 66.9981 1.95007 -24.4245 -64.7398 58.2228 104.774 -0.614019 59.8808 GPRESSAVG: 33280 12.5597 70.9362 -0.0507936 -24.5695 -65.0225 59.2571 110.294 -2.56551 62.3511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33280 CPU: 87.2505, 0.00254574/step Wall: 87.2505, 0.00254574/step, 0.000226288 hours remaining, 205.929688 MB of memory in use. ENERGY: 33280 312.3340 986.6480 1640.8862 41.6981 -262553.1755 30811.5212 74.7192 0.0000 12747.4526 -215937.9162 110.5525 -228685.3688 -215898.4421 111.2928 -59.7632 -19.8614 534927.4368 3.2753 3.2961 PRESSURE: 33320 122.305 -18.2965 -43.0483 -65.2872 49.4515 -70.5432 92.4383 -46.6756 4.71928 GPRESSURE: 33320 143.053 3.88427 -47.8437 -82.2345 60.0406 -88.1394 109.413 -8.3182 95.6172 PRESSAVG: 33320 59.0215 25.5201 -28.9137 -59.6898 -15.699 25.1878 112.838 16.6682 -24.5298 GPRESSAVG: 33320 64.7005 20.6464 -30.5589 -58.5762 -18.3007 22.7713 111.846 20.7208 -26.8196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33320 CPU: 87.3521, 0.00254155/step Wall: 87.3521, 0.00254155/step, 0.000197676 hours remaining, 205.929688 MB of memory in use. ENERGY: 33320 309.6339 967.7356 1659.3661 46.1976 -262774.9751 30942.2876 72.8576 0.0000 12863.0754 -215913.8214 111.5553 -228776.8968 -215871.6130 110.9649 58.8253 99.5704 534691.6314 6.2642 6.5267 PRESSURE: 33360 -121.441 112.506 -87.8614 99.4478 -54.4437 83.2126 -48.5877 113.14 -186.462 GPRESSURE: 33360 -76.5999 136.546 -27.1838 107.606 -27.6605 91.446 -44.6226 90.3075 -134.828 PRESSAVG: 33360 -4.17608 90.9083 -88.8226 60.2185 52.329 -53.3234 1.22196 -16.6534 39.7104 GPRESSAVG: 33360 -5.16029 89.8335 -93.054 61.5342 53.1952 -53.7057 2.39283 -22.4164 40.7095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33360 CPU: 87.4539, 0.00254339/step Wall: 87.4539, 0.00254339/step, 0.00016956 hours remaining, 205.929688 MB of memory in use. ENERGY: 33360 317.1112 930.5438 1667.1127 49.0881 -262489.4677 30673.2638 67.9572 0.0000 12864.0227 -215920.3682 111.5635 -228784.3909 -215879.7217 111.6159 -120.7825 -79.6961 535267.1018 29.2878 29.5815 PRESSURE: 33400 61.002 -7.26558 -74.9063 -47.3616 -108.884 -82.1619 -143.559 -99.6745 23.9579 GPRESSURE: 33400 101.024 -5.03329 -57.1681 -44.7218 -84.694 -86.6677 -180.13 -119.143 75.5384 PRESSAVG: 33400 30.7688 58.0759 -78.7127 36.5752 -9.17394 17.715 -93.0168 19.4962 -28.2997 GPRESSAVG: 33400 28.8821 58.3941 -69.1893 38.3076 -8.23275 17.9801 -96.0067 24.8956 -27.6395 TIMING: 33400 CPU: 87.5553, 0.00253662/step Wall: 87.5553, 0.00253662/step, 0.000140923 hours remaining, 205.929688 MB of memory in use. ENERGY: 33400 320.5850 965.2376 1661.7859 47.0811 -262703.4573 30857.1770 61.8731 0.0000 12881.6782 -215908.0395 111.7166 -228789.7176 -215867.6500 111.4199 -7.9746 30.6226 535072.2205 -2.2349 -2.3300 PRESSURE: 33440 -166.529 -58.0243 -90.1521 -108.765 -57.5299 118.217 -198.415 67.4448 -77.1718 GPRESSURE: 33440 -81.8078 -30.9241 -125.681 -140.789 -24.9125 55.1158 -186.429 90.5381 -76.5933 PRESSAVG: 33440 92.8735 63.7272 -76.0656 19.438 -47.0935 -20.6996 -177.94 -58.6358 -12.2816 GPRESSAVG: 33440 95.9897 65.0194 -76.7887 20.7606 -51.4021 -17.7999 -178.181 -62.9971 -10.3381 TIMING: 33440 CPU: 87.6571, 0.00254408/step Wall: 87.6571, 0.00254408/step, 0.00011307 hours remaining, 205.929688 MB of memory in use. ENERGY: 33440 305.2688 951.3636 1652.9129 49.4370 -262635.1912 30876.0685 65.6973 0.0000 12817.0151 -215917.4280 111.1558 -228734.4431 -215878.8909 111.3770 -100.4104 -61.1045 535471.5295 11.1661 11.4165 PRESSURE: 33480 174.23 145.455 51.2368 85.3317 -101.166 1.2258 -46.3053 -54.1167 201.41 GPRESSURE: 33480 195.37 122.746 67.4775 100.637 -45.9822 -12.5958 -106.892 -46.069 244.989 PRESSAVG: 33480 4.28137 78.967 26.9863 21.3217 -98.5071 68.5479 -70.0025 16.6123 86.634 GPRESSAVG: 33480 4.10865 83.4115 26.857 12.2498 -96.5407 63.4808 -71.9653 17.7049 84.499 TIMING: 33480 CPU: 87.7585, 0.0025362/step Wall: 87.7585, 0.0025362/step, 8.45399e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 33480 303.0414 963.9328 1651.8469 44.1220 -262836.0851 31003.8123 68.9543 0.0000 12891.1668 -215909.2086 111.7989 -228800.3753 -215870.6776 111.6048 91.4913 131.4590 534660.2721 -2.5306 -2.6444 PRESSURE: 33520 14.3011 -13.9766 94.9434 -44.8977 -100.445 94.014 34.1277 68.6089 100.149 GPRESSURE: 33520 80.3022 -57.9686 110.658 -39.1326 -53.4073 43.9584 3.7109 39.4538 109.858 PRESSAVG: 33520 -1.64071 80.4185 -34.8238 35.0538 -69.9657 55.2697 -128.799 10.1545 57.8948 GPRESSAVG: 33520 -5.41504 77.4822 -38.4786 33.5291 -68.6263 56.7031 -124.936 10.5549 60.9121 TIMING: 33520 CPU: 87.8609, 0.00255996/step Wall: 87.8609, 0.00255996/step, 5.68881e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 33520 301.6474 980.9737 1661.1511 46.3592 -262737.8032 30886.1485 71.7797 0.0000 12869.4529 -215920.2906 111.6106 -228789.7435 -215880.4029 111.5684 4.6686 45.5842 534600.7549 -4.5705 -4.3764 PRESSURE: 33560 135.172 141.019 -134.247 179.77 -39.463 -30.1329 -96.6369 -10.1929 -7.92001 GPRESSURE: 33560 183.346 133.559 -209.577 201.696 -5.22307 53.5628 -117.957 -33.8827 35.4793 PRESSAVG: 33560 55.8725 135.373 -28.6815 137.319 -91.7764 65.5661 -22.374 62.7666 50.8798 GPRESSAVG: 33560 63.1634 132.476 -24.4945 140.609 -94.7892 67.3428 -28.5196 57.8375 47.1506 TIMING: 33560 CPU: 87.9633, 0.00255979/step Wall: 87.9633, 0.00255979/step, 2.84421e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 33560 305.1972 972.1918 1649.7981 47.0105 -262765.2529 30915.6294 74.7040 0.0000 12895.4794 -215905.2424 111.8363 -228800.7218 -215863.2962 111.7343 29.2630 71.2007 534313.2572 4.9920 5.1749 PRESSURE: 33600 63.4167 16.51 -29.907 122.784 -47.2839 88.2503 31.1976 129.175 38.5473 GPRESSURE: 33600 130.988 19.5466 -24.755 116.839 -31.7148 85.2962 40.2533 118.676 75.2419 PRESSAVG: 33600 66.5658 78.4646 -63.1978 153.267 -26.3103 -1.1073 -12.482 34.2976 -29.4769 GPRESSAVG: 33600 61.2044 80.2215 -63.4231 152.715 -23.4334 -3.42606 -11.1541 38.9649 -27.1947 TIMING: 33600 CPU: 88.0652, 0.00254549/step Wall: 88.0652, 0.0025455/step, 0 hours remaining, 205.929688 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: 33600 301.1324 971.2418 1657.6378 47.5732 -262669.9823 30869.5619 75.1250 0.0000 12844.9775 -215902.7327 111.3983 -228747.7102 -215864.0918 111.5812 18.2267 58.1717 534687.2695 3.5929 3.5254 TCL: Setting parameter langevintemp to 115 TCL: Setting parameter langevinpistontemp to 115 TCL: Running for 600 steps PRESSURE: 33600 68.0734 16.1774 -29.2651 122.451 -49.8854 88.188 31.8396 129.113 38.0117 GPRESSURE: 33600 131.019 19.6237 -24.7932 116.916 -31.7988 85.2568 40.2153 118.637 74.7908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33600 301.1324 971.2418 1657.6378 47.5732 -262669.9820 30869.5619 75.1250 0.0000 12844.5870 -215903.1229 111.3949 -228747.7099 -215863.1067 111.3949 18.7333 58.0036 534687.2695 18.7333 58.0036 PRESSURE: 33640 -131.272 -96.321 4.55097 55.2969 -344.434 18.6858 81.7131 77.5825 -88.5606 GPRESSURE: 33640 -90.0394 -98.295 -13.2289 58.3238 -291.265 0.788978 54.7987 68.1965 -60.0303 PRESSAVG: 33640 20.1593 -5.96321 -50.1571 132.676 -126.795 5.04508 20.5266 57.8307 86.0051 GPRESSAVG: 33640 21.2647 -2.37029 -55.2606 131 -125.195 6.9064 28.8859 60.6449 83.2643 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33640 CPU: 88.1734, 0.00255907/step Wall: 88.1734, 0.00255907/step, 0.000398078 hours remaining, 205.929688 MB of memory in use. ENERGY: 33640 302.3569 959.4427 1662.0876 42.1065 -262381.6184 30601.7875 70.3960 0.0000 12829.5301 -215913.9111 111.2643 -228743.4412 -215873.3510 111.2383 -188.0891 -147.1117 535286.3005 -6.8768 -6.8886 PRESSURE: 33680 -5.91199 94.8375 -115.852 183.265 -74.1912 -123.752 -5.89102 -87.4724 164.945 GPRESSURE: 33680 34.8088 85.2391 -123.757 152.623 -25.4658 -116.903 -34.6743 -78.8763 191.074 PRESSAVG: 33680 64.0321 54.3741 -61.8192 176.288 -77.9803 -41.3878 25.1926 10.3138 70.2617 GPRESSAVG: 33680 64.9677 55.2483 -65.9865 176.106 -78.5656 -32.6587 18.4463 3.00347 69.6754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33680 CPU: 88.2747, 0.00253335/step Wall: 88.2747, 0.00253335/step, 0.000365928 hours remaining, 205.929688 MB of memory in use. ENERGY: 33680 312.7072 966.0923 1658.8389 41.8090 -262644.4198 30826.1449 68.4201 0.0000 12886.6725 -215883.7348 111.7599 -228770.4073 -215843.2713 111.8709 28.2805 66.8056 534998.4936 18.7712 18.6925 PRESSURE: 33720 -101.389 104.022 -59.9458 71.1025 -98.1592 -21.6968 49.4601 -32.7189 -153.907 GPRESSURE: 33720 -57.5808 70.5867 -66.4246 87.2343 -54.7104 -42.4821 52.8731 11.8632 -121.309 PRESSAVG: 33720 -7.56834 35.8216 -40.0413 57.3544 -37.233 -2.01188 70.4073 10.1837 53.0727 GPRESSAVG: 33720 -5.69503 33.1552 -30.051 60.2188 -38.0628 -8.07889 66.5699 15.0386 53.0957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33720 CPU: 88.3765, 0.00254512/step Wall: 88.3765, 0.00254512/step, 0.00033935 hours remaining, 205.929688 MB of memory in use. ENERGY: 33720 309.0780 950.9776 1662.9211 44.7323 -262581.7057 30802.5062 68.4576 0.0000 12859.0651 -215883.9678 111.5205 -228743.0329 -215844.2059 111.5587 -117.8184 -77.8669 535476.2384 2.7571 3.1126 PRESSURE: 33760 -21.5246 147.714 -47.1338 75.5661 -144.896 -80.7696 51.9853 -123.258 3.69456 GPRESSURE: 33760 16.7042 116.77 -69.9775 101.997 -120.777 -153.341 67.2558 -134.108 56.4362 PRESSAVG: 33760 65.9515 131.128 -68.7008 75.6491 -47.922 -0.104941 37.027 -24.9053 -21.6128 GPRESSAVG: 33760 62.9106 130.65 -68.4858 79.2143 -47.8407 -1.64082 41.6952 -27.4621 -18.7181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33760 CPU: 88.4778, 0.00253295/step Wall: 88.4778, 0.00253295/step, 0.000309583 hours remaining, 205.929688 MB of memory in use. ENERGY: 33760 302.5222 950.4714 1669.5827 47.1044 -262602.5571 30788.5671 68.2741 0.0000 12891.0546 -215884.9806 111.7979 -228776.0352 -215846.6009 111.7158 -54.2421 -15.8789 535243.3978 -1.1944 -1.2161 PRESSURE: 33800 -126.873 98.1505 -74.9474 29.5133 -94.6332 -65.6294 -69.496 -104.333 -90.8714 GPRESSURE: 33800 -78.9211 110.308 -37.2237 28.9908 -68.5572 -66.0007 -80.6272 -115.866 -40.8687 PRESSAVG: 33800 42.9824 148.499 -38.763 75.2395 -51.5902 -28.5458 16.555 -75.2781 9.40935 GPRESSAVG: 33800 47.4182 151.967 -46.612 72.4433 -53.3009 -27.6044 19.5537 -74.4347 6.293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33800 CPU: 88.5795, 0.00254207/step Wall: 88.5795, 0.00254207/step, 0.000282452 hours remaining, 205.929688 MB of memory in use. ENERGY: 33800 301.9049 958.7263 1659.9702 44.6981 -262413.5813 30662.7069 69.3735 0.0000 12852.4811 -215863.7203 111.4634 -228716.2014 -215824.5201 111.6854 -104.1258 -62.7823 535405.7754 0.2672 0.1368 PRESSURE: 33840 35.1287 129.318 -44.261 72.3784 -166.355 66.1266 -88.6484 33.0041 -49.5208 GPRESSURE: 33840 37.6787 126.821 -50.9055 78.1795 -103.953 36.6121 -94.4798 72.197 4.89687 PRESSAVG: 33840 24.6337 112.215 -69.7624 56.158 -71.1533 16.2189 -103.292 -15.2944 13.5756 GPRESSAVG: 33840 16.7823 111.816 -65.2408 52.8281 -66.3003 12.728 -107.073 -12.6758 16.0377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33840 CPU: 88.6809, 0.00253464/step Wall: 88.6809, 0.00253464/step, 0.000253464 hours remaining, 205.929688 MB of memory in use. ENERGY: 33840 309.7548 959.5213 1651.9904 45.8252 -262544.6585 30715.3106 71.4315 0.0000 12937.3948 -215853.4299 112.1998 -228790.8247 -215810.4517 111.6552 -60.2490 -20.4591 534796.8153 -10.9813 -11.1601 PRESSURE: 33880 -52.3729 92.2877 -43.5545 68.073 -149.06 17.424 -60.4194 -23.1426 52.2321 GPRESSURE: 33880 -33.7725 106.414 -54.1406 93.3626 -99.1848 16.9204 -62.7553 -49.5742 106.488 PRESSAVG: 33880 129.288 98.5372 -96.0422 60.3472 -131.318 24.5368 -134.057 -14.0614 -6.18463 GPRESSAVG: 33880 132.147 93.8566 -89.0736 63.775 -134.173 26.8084 -136.203 -16.0442 -5.66975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33880 CPU: 88.7825, 0.00254028/step Wall: 88.7825, 0.00254028/step, 0.000225802 hours remaining, 205.929688 MB of memory in use. ENERGY: 33880 305.2316 959.3915 1661.6048 46.2631 -262538.5087 30783.2825 67.7765 0.0000 12900.0174 -215814.9413 111.8756 -228714.9588 -215774.6128 111.7719 -49.7336 -8.8232 534682.2967 -2.7382 -2.5654 PRESSURE: 33920 42.2469 2.5032 -32.9247 22.1551 -121.692 -39.6463 -47.7007 -73.0093 -279.315 GPRESSURE: 33920 94.9423 -17.0955 -74.5903 75.7462 -104.645 -50.6578 -55.0405 -123.335 -223.301 PRESSAVG: 33920 28.3003 11.129 -50.6407 11.7873 -64.0977 -34.3242 -61.6155 -75.5532 46.742 GPRESSAVG: 33920 27.8021 9.69087 -56.4719 14.0769 -64.7442 -28.1585 -59.3489 -77.5319 47.8423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33920 CPU: 88.8843, 0.00254444/step Wall: 88.8843, 0.00254444/step, 0.000197901 hours remaining, 205.929688 MB of memory in use. ENERGY: 33920 321.5670 975.7436 1655.4354 40.6600 -262433.8759 30642.3126 65.4627 0.0000 12946.2475 -215786.4470 112.2766 -228732.6945 -215743.7143 111.8396 -119.5866 -77.6678 534529.2497 3.6482 3.6334 PRESSURE: 33960 -109.182 -50.4415 -137.219 -36.6378 -151.368 14.1151 -130.539 -47.5446 -16.8486 GPRESSURE: 33960 -52.9512 -24.3189 -155.098 -39.2093 -84.0457 -25.0568 -110.999 -34.5633 -16.2064 PRESSAVG: 33960 90.823 -20.2706 -77.1832 -3.56363 -97.5018 -4.3018 -77.9667 -47.5808 -46.6683 GPRESSAVG: 33960 89.9484 -9.42706 -75.0596 -9.61028 -95.0395 -11.2306 -78.0738 -46.5646 -50.1969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33960 CPU: 88.9872, 0.00257206/step Wall: 88.9872, 0.00257206/step, 0.000171471 hours remaining, 205.929688 MB of memory in use. ENERGY: 33960 313.5421 970.9941 1655.4921 46.0027 -262481.2247 30696.3459 65.0973 0.0000 12968.3262 -215765.4242 112.4681 -228733.7505 -215726.1120 112.0993 -92.4663 -51.0678 534568.5301 -17.7823 -18.4293 PRESSURE: 34000 -91.5318 10.1969 27.5888 65.0243 -65.8944 17.028 68.1114 -44.4454 -206.881 GPRESSURE: 34000 -16.1564 29.5301 23.7228 53.2954 -71.0091 -45.8367 87.2518 -5.3102 -156.992 PRESSAVG: 34000 -18.1893 25.7643 -91.0619 60.8736 27.0954 -26.413 -77.9604 -95.0848 -6.34693 GPRESSAVG: 34000 -14.859 21.017 -96.1512 65.2034 21.3511 -21.883 -78.1298 -87.3772 -3.53021 TIMING: 34000 CPU: 89.0914, 0.00260546/step Wall: 89.0914, 0.00260546/step, 0.000144748 hours remaining, 205.929688 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: 34000 304.1584 986.9205 1660.4230 45.0598 -262387.1907 30603.6705 72.1762 0.0000 12947.6412 -215767.1411 112.2887 -228714.7823 -215725.8139 112.1727 -121.4358 -81.3859 534226.7996 0.8531 0.9873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34040 -67.7923 87.8198 -51.4032 150.648 -24.4036 -40.028 4.78556 -70.3559 56.0984 GPRESSURE: 34040 -7.40257 85.6569 -106.107 149.85 27.8044 -13.5095 29.0914 -69.9885 71.8261 PRESSAVG: 34040 106.037 25.6782 13.7659 92.2541 -66.0166 12.5533 67.6159 -30.6331 -35.9878 GPRESSAVG: 34040 104.411 21.636 18.042 86.2728 -59.8205 13.2917 74.231 -31.8132 -40.5774 TIMING: 34040 CPU: 89.2294, 0.00345142/step Wall: 89.2294, 0.00345142/step, 0.000153397 hours remaining, 205.929688 MB of memory in use. ENERGY: 34040 326.3496 958.9858 1661.1376 43.7326 -262539.6209 30793.0829 77.0337 0.0000 12914.2760 -215765.0228 111.9993 -228679.2988 -215725.6337 112.0713 -12.0325 30.7427 533898.6802 1.3441 1.3376 PRESSURE: 34080 -80.2845 61.2255 140.327 63.7384 -91.0737 -59.0152 153.402 -57.5556 -211.663 GPRESSURE: 34080 -36.9911 100.955 91.8052 24.3423 -55.9932 -74.4629 140.761 -79.8337 -170.582 PRESSAVG: 34080 33.0236 45.0839 2.04816 78.0089 -26.2624 -29.6203 40.2237 -44.7114 30.4235 GPRESSAVG: 34080 33.7285 46.5066 7.95594 74.2201 -27.259 -36.5002 31.9218 -45.4251 31.461 TIMING: 34080 CPU: 89.331, 0.00253977/step Wall: 89.331, 0.00253976/step, 8.46588e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 34080 319.8499 977.1224 1667.9290 44.7161 -262344.9983 30605.0348 77.0795 0.0000 12921.8151 -215731.4515 112.0647 -228653.2666 -215689.9306 112.1814 -127.6736 -87.8556 534618.4662 12.3949 12.6435 PRESSURE: 34120 4.62643 170.157 -83.3058 162.152 -52.6226 -37.796 -78.9917 11.2189 83.2657 GPRESSURE: 34120 66.6837 150.059 -129.8 201.567 -14.5402 -50.1923 -63.6139 -25.121 104.145 PRESSAVG: 34120 94.0249 122.924 44.6698 113.888 -92.7381 -31.7832 42.3141 -1.19451 -50.1598 GPRESSAVG: 34120 94.0423 128.488 39.8558 119.591 -94.2521 -31.0268 45.457 -2.0377 -48.6263 TIMING: 34120 CPU: 89.4326, 0.00254008/step Wall: 89.4326, 0.00254008/step, 5.64461e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 34120 303.5255 993.4558 1642.0134 50.6215 -262436.7214 30682.8241 71.3404 0.0000 12952.9168 -215740.0239 112.3344 -228692.9407 -215702.3767 112.3023 11.7565 52.0963 534463.9145 -16.2910 -16.2787 PRESSURE: 34160 2.613 17.0094 -7.00604 47.8681 -104.421 5.2539 55.5721 56.0939 -78.0662 GPRESSURE: 34160 44.6126 50.0997 -21.7737 14.9377 -64.4748 82.4123 105.15 52.5964 -42.9837 PRESSAVG: 34160 12.3944 53.9975 -37.3695 59.0179 -6.19677 -24.519 -6.81386 26.1184 -1.20997 GPRESSAVG: 34160 15.2413 52.8431 -42.1248 57.0471 -5.8663 -17.7295 -3.35515 21.5554 -5.16262 TIMING: 34160 CPU: 89.5343, 0.00254154/step Wall: 89.5343, 0.00254154/step, 2.82394e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 34160 297.2734 988.9683 1652.4287 41.7067 -262482.5717 30693.2898 68.4687 0.0000 12975.6298 -215764.8063 112.5314 -228740.4361 -215724.4018 112.2296 -59.9582 -20.9486 534791.2974 1.6626 1.4041 PRESSURE: 34200 30.2369 -37.8014 -80.5147 39.3833 -34.7038 -102.965 13.4347 -62.5634 -30.2965 GPRESSURE: 34200 102.068 -61.1526 -55.4849 69.0089 -30.5428 -161.988 42.5968 -20.0253 14.5697 PRESSAVG: 34200 91.0856 45.4131 -12.26 102.98 -31.5784 4.49944 68.4088 56.9363 -56.9748 GPRESSAVG: 34200 91.6167 42.777 -7.81057 107.393 -34.8373 -1.25892 69.0016 62.4386 -53.7725 TIMING: 34200 CPU: 89.6355, 0.00252937/step Wall: 89.6355, 0.00252937/step, 0 hours remaining, 205.929688 MB of memory in use. ENERGY: 34200 314.5314 992.0958 1660.7652 47.4063 -262627.3308 30830.2589 67.7672 0.0000 12934.3556 -215780.1505 112.1734 -228714.5061 -215739.2982 112.1538 -11.5878 28.6984 534705.9201 0.8442 1.0023 TCL: Setting parameter langevintemp to 116 TCL: Setting parameter langevinpistontemp to 116 TCL: Running for 600 steps PRESSURE: 34200 36.9577 -39.6568 -78.7016 37.528 -35.4931 -103.887 15.2475 -63.4846 -30.3092 GPRESSURE: 34200 102.263 -61.0077 -55.3678 69.1539 -30.5944 -162.273 42.7136 -20.3099 14.8053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 34200 314.5314 992.0958 1660.7652 47.4063 -262627.3309 30830.2589 67.7672 0.0000 12933.9631 -215780.5431 112.1700 -228714.5062 -215740.7569 112.1700 -9.6149 28.8247 534705.9201 -9.6149 28.8247 PRESSURE: 34240 -119.505 38.0749 61.9542 81.7411 -245.566 -8.33611 90.2911 -5.93772 -115.197 GPRESSURE: 34240 -105.351 78.0742 73.7319 34.4957 -231.337 -6.63556 64.7121 -17.6255 -27.4372 PRESSAVG: 34240 50.2047 32.1554 -70.6865 93.3229 -39.9586 -71.9611 -7.55528 -53.9918 2.56106 GPRESSAVG: 34240 45.0363 33.0663 -67.2635 84.4649 -40.1642 -70.5712 -17.7339 -57.1421 7.53719 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34240 CPU: 89.7432, 0.00255247/step Wall: 89.7432, 0.00255247/step, 0.000397051 hours remaining, 205.929688 MB of memory in use. ENERGY: 34240 306.4262 990.6256 1654.8511 46.0300 -262352.5520 30580.3264 72.2433 0.0000 12922.3412 -215779.7082 112.0692 -228702.0494 -215738.9871 112.3852 -160.0892 -121.3749 535417.4234 4.2690 4.1364 PRESSURE: 34280 75.2441 26.1987 -79.9843 61.9761 -177.73 146.175 -76.028 123.552 -246.036 GPRESSURE: 34280 91.3683 57.3917 -120.252 21.7947 -141.286 178.678 -85.8784 99.5961 -171.226 PRESSAVG: 34280 73.602 38.0877 -21.5124 78.8713 -53.6065 33.1267 -11.2917 22.0308 -17.7121 GPRESSAVG: 34280 75.4331 35.5748 -31.4811 89.5121 -53.3259 35.3305 -5.29126 28.9946 -18.9754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34280 CPU: 89.845, 0.0025455/step Wall: 89.845, 0.0025455/step, 0.000367683 hours remaining, 205.929688 MB of memory in use. ENERGY: 34280 316.7755 967.3939 1666.1239 43.7742 -262356.7111 30649.1334 68.6856 0.0000 12865.6847 -215779.1399 111.5779 -228644.8246 -215739.8806 112.1595 -116.1740 -73.7148 535035.4208 0.7611 1.0440 PRESSURE: 34320 -68.1554 -20.4061 16.692 9.04186 -12.2112 29.1372 45.1232 -9.05201 -107.306 GPRESSURE: 34320 -31.0915 0.238084 -23.6317 -0.545922 -2.14163 47.5144 30.8382 -17.3423 -38.4231 PRESSAVG: 34320 87.9507 25.5702 -64.507 58.6217 -6.06955 16.1567 -48.0284 -11.2337 -94.913 GPRESSAVG: 34320 89.3949 30.0465 -60.3489 59.0006 -5.68422 11.6335 -41.9192 -23.7114 -96.6679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34320 CPU: 89.9467, 0.00254344/step Wall: 89.9467, 0.00254344/step, 0.000339125 hours remaining, 205.929688 MB of memory in use. ENERGY: 34320 298.5193 965.8645 1667.0881 47.8902 -262530.1265 30758.0048 71.8663 0.0000 12969.8559 -215751.0374 112.4813 -228720.8934 -215710.7326 112.4042 -62.5576 -23.8854 534883.3598 -4.3440 -4.3190 PRESSURE: 34360 229.487 8.72962 -103.663 54.8774 -18.0531 111.444 -88.5611 60.8352 38.4648 GPRESSURE: 34360 267.767 -43.0059 -121.177 61.8375 25.5871 128.143 -67.0828 86.4525 81.8602 PRESSAVG: 34360 158.77 36.7343 -46.9285 81.1618 -103.266 43.2418 -23.4187 -7.89693 -44.54 GPRESSAVG: 34360 158.283 30.1144 -47.6373 83.4536 -101.935 47.7697 -25.541 -5.35384 -44.3528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34360 CPU: 90.0487, 0.00254855/step Wall: 90.0487, 0.00254855/step, 0.000311489 hours remaining, 205.929688 MB of memory in use. ENERGY: 34360 300.2638 980.3965 1654.9297 47.4607 -262590.7273 30924.1998 69.2787 0.0000 12872.9540 -215741.2439 111.6409 -228614.1979 -215700.7907 112.2659 83.2994 125.0715 534493.7395 3.6546 3.9987 PRESSURE: 34400 -78.9722 121.464 -66.9022 149.32 17.7269 87.8387 -22.7296 41.5827 86.2032 GPRESSURE: 34400 -27.1125 157.647 -107.567 138.788 31.6034 111.778 -45.4992 13.306 129.902 PRESSAVG: 34400 41.1683 96.9698 -114.421 133.829 -89.175 107.482 -90.6533 59.5444 16.7605 GPRESSAVG: 34400 40.9664 96.1086 -111.536 129.343 -88.6941 103.477 -101.115 62.8133 14.9996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34400 CPU: 90.1503, 0.00254211/step Wall: 90.1503, 0.00254211/step, 0.000282456 hours remaining, 205.929688 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: 34400 312.3358 956.0946 1658.0548 45.8324 -262473.2459 30741.7933 72.0252 0.0000 12945.4699 -215741.6399 112.2698 -228687.1098 -215704.7832 112.0301 8.3193 44.7977 534795.3779 -10.4154 -10.9094 PRESSURE: 34440 -176.263 158.88 -89.2443 137.472 -222.805 -21.4003 1.60103 -72.7338 -138.458 GPRESSURE: 34440 -150.445 196.004 -121.414 121.254 -190.25 16.1236 19.5981 -109.768 -78.1725 PRESSAVG: 34440 3.25022 77.6293 -91.2256 80.5514 -25.4302 5.26731 -19.5669 -41.7936 42.6652 GPRESSAVG: 34440 3.49899 84.9367 -92.6869 83.3457 -26.9522 8.82851 -9.15029 -42.1948 44.3105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34440 CPU: 90.2523, 0.00254797/step Wall: 90.2523, 0.00254797/step, 0.000254797 hours remaining, 205.929688 MB of memory in use. ENERGY: 34440 318.0038 952.8481 1651.1124 46.7024 -262284.4342 30575.7586 71.5802 0.0000 12959.2406 -215709.1881 112.3893 -228668.4287 -215667.6731 112.2150 -179.1752 -139.6227 534839.7039 6.8284 6.9524 PRESSURE: 34480 23.5261 98.002 -45.0214 107.006 7.91681 41.4674 41.1011 3.75591 34.6456 GPRESSURE: 34480 67.2534 96.2634 -63.9031 118.245 37.9046 -4.88414 26.9798 -11.2073 71.9806 PRESSAVG: 34480 3.63297 113.725 -79.0014 101.437 26.4399 68.2187 6.391 20.9101 38.4145 GPRESSAVG: 34480 0.516661 115.65 -75.4149 95.5384 26.8853 68.3294 0.304266 19.0555 41.1213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34480 CPU: 90.3541, 0.00254477/step Wall: 90.3541, 0.00254477/step, 0.000226202 hours remaining, 205.917969 MB of memory in use. ENERGY: 34480 304.1759 964.9137 1656.1200 45.2323 -262584.3073 30879.5147 69.2418 0.0000 12994.8983 -215670.2107 112.6985 -228665.1090 -215627.4062 112.4109 22.0295 59.0462 534898.4682 22.8291 22.8411 PRESSURE: 34520 -91.9903 -49.2239 -99.9055 -5.36382 -50.2551 98.1379 -27.2785 84.1805 -48.2837 GPRESSURE: 34520 -72.1571 -59.8039 -117.599 7.84176 -21.162 107.69 -10.3581 123.675 18.3803 PRESSAVG: 34520 46.8026 34.1224 -32.7269 69.7976 7.44434 32.2216 44.6136 10.4355 -71.8784 GPRESSAVG: 34520 47.2777 31.9124 -33.6306 70.2576 8.38416 28.1605 46.2687 10.545 -74.2007 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34520 CPU: 90.4562, 0.00255245/step Wall: 90.4562, 0.00255245/step, 0.000198524 hours remaining, 205.917969 MB of memory in use. ENERGY: 34520 307.3388 968.3212 1644.5833 48.0828 -262446.0600 30690.9011 66.1742 0.0000 13101.7962 -215618.8624 113.6256 -228720.6586 -215578.5419 113.0276 -63.5097 -24.9796 534902.2464 -5.8771 -6.1796 PRESSURE: 34560 165.263 29.6257 -9.96154 6.70857 33.3815 62.6572 50.3883 70.7141 12.8023 GPRESSURE: 34560 216.601 24.7781 -49.1984 41.5981 69.0616 121.864 70.1818 22.8432 43.3545 PRESSAVG: 34560 55.9954 63.4239 -19.1991 77.7957 -68.0629 56.4619 52.9887 57.8682 -42.0866 GPRESSAVG: 34560 59.9069 58.7651 -30.3488 77.3982 -69.058 58.8448 56.6678 60.57 -45.3093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34560 CPU: 90.5583, 0.00255431/step Wall: 90.5583, 0.00255431/step, 0.000170287 hours remaining, 205.929688 MB of memory in use. ENERGY: 34560 300.7772 990.5788 1654.5599 49.7904 -262425.7256 30779.4932 66.4863 0.0000 12996.8308 -215587.2091 112.7153 -228584.0398 -215545.3218 112.5990 70.4822 109.6723 534798.8288 -18.0513 -18.1535 PRESSURE: 34600 24.465 105.466 -130.561 43.1462 -83.4575 48.6205 -95.2327 40.2739 -67.4314 GPRESSURE: 34600 68.4195 101.225 -95.6691 -10.8497 -68.9131 56.2984 -113.45 77.1078 -5.91818 PRESSAVG: 34600 98.4945 63.3652 -47.5449 13.4146 11.653 14.1266 1.85281 12.6756 -88.5648 GPRESSAVG: 34600 93.5732 67.3727 -43.4488 12.9158 10.4079 15.8762 -0.863018 11.1899 -82.6363 TIMING: 34600 CPU: 90.6604, 0.00255199/step Wall: 90.6604, 0.00255199/step, 0.000141777 hours remaining, 205.929688 MB of memory in use. ENERGY: 34600 314.3276 989.2151 1663.8176 44.9264 -262274.8815 30621.7736 68.9798 0.0000 13021.8506 -215549.9908 112.9322 -228571.8414 -215507.9940 112.7867 -42.1413 -2.1372 535039.6879 7.1943 7.1150 PRESSURE: 34640 -30.718 49.9893 -88.4956 -42.506 -204.461 19.053 -89.3647 23.141 -179.035 GPRESSURE: 34640 8.41178 40.1515 -84.255 -14.1508 -179.413 30.0618 -67.4635 -23.4854 -132.639 PRESSAVG: 34640 112.874 44.1764 -89.84 -28.995 -140.315 48.6908 -69.0854 47.8904 -21.0801 GPRESSAVG: 34640 116.483 41.6418 -86.765 -22.9329 -139.223 52.4376 -73.9674 40.1027 -24.8229 TIMING: 34640 CPU: 90.7622, 0.00254516/step Wall: 90.7622, 0.00254516/step, 0.000113118 hours remaining, 205.929688 MB of memory in use. ENERGY: 34640 325.1623 961.5163 1654.0953 44.7524 -262230.0593 30551.2201 67.8787 0.0000 13069.8831 -215555.5510 113.3488 -228625.4341 -215510.2847 113.1616 -138.0712 -101.2135 535075.1811 -16.1739 -15.8542 PRESSURE: 34680 -19.2061 51.6628 -88.3308 -14.9273 -91.6426 -31.7485 -65.7354 -44.9422 -169.776 GPRESSURE: 34680 23.7717 29.1176 -56.0893 -28.9105 -53.1178 -70.3748 -53.541 24.1627 -136.34 PRESSAVG: 34680 40.3287 91.2795 -70.1058 8.36017 -28.6827 -0.916799 -59.9085 -12.1421 21.1206 GPRESSAVG: 34680 37.933 96.2938 -68.8196 2.28286 -26.8608 -2.98938 -58.4667 -8.15289 21.7794 TIMING: 34680 CPU: 90.8641, 0.00254722/step Wall: 90.8641, 0.00254722/step, 8.49072e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 34680 315.2335 961.9632 1650.2724 43.4595 -262508.0026 30788.7614 70.0747 0.0000 13136.5097 -215541.7282 113.9266 -228678.2379 -215502.2063 113.2594 -93.5416 -55.2287 534741.5881 10.9222 10.9506 PRESSURE: 34720 47.8183 223.272 -60.1551 165.656 6.99117 -45.6653 -49.2955 -59.8104 24.8998 GPRESSURE: 34720 126.149 223.95 -69.1745 185.584 44.9886 -84.7767 -85.4575 -5.05583 31.4241 PRESSAVG: 34720 -33.6363 117.137 -52.6759 58.6318 1.57974 -2.43492 -33.8077 -13.0946 11.9002 GPRESSAVG: 34720 -33.8484 113.579 -53.455 57.469 1.77112 -3.49429 -30.5386 -9.31924 11.6763 TIMING: 34720 CPU: 90.966, 0.00254717/step Wall: 90.966, 0.00254717/step, 5.66038e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 34720 297.5532 987.8188 1660.5921 44.3257 -262601.4201 30894.2226 75.0926 0.0000 13079.7778 -215562.0373 113.4346 -228641.8150 -215518.9900 113.2445 26.5697 67.5205 534525.4761 -6.7188 -6.8003 PRESSURE: 34760 -114.854 51.9035 -30.6365 42.6773 -21.8024 -105.454 -33.395 -126.649 48.3053 GPRESSURE: 34760 -95.7871 72.0388 -31.6809 -45.3172 32.7857 -118.89 -76.0144 -100.606 89.6321 PRESSAVG: 34760 6.15113 150.955 -17.7583 109.768 12.7228 -19.4997 -13.0304 -41.2384 82.7193 GPRESSAVG: 34760 8.95225 153.619 -15.7633 106.854 12.2875 -22.4549 -22.0804 -42.7458 80.3126 TIMING: 34760 CPU: 91.0682, 0.00255622/step Wall: 91.0682, 0.00255622/step, 2.84025e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 34760 308.6845 989.8871 1655.8196 45.5495 -262580.1578 30915.0442 72.0186 0.0000 13036.9988 -215556.1555 113.0636 -228593.1543 -215516.5740 113.3025 -29.4502 8.8769 534939.2635 33.8644 33.8508 PRESSURE: 34800 -133.315 -14.4762 73.7769 -37.247 -44.0061 22.4943 64.9858 43.5763 -53.7571 GPRESSURE: 34800 -65.2457 26.4222 136.249 20.241 -30.7333 -8.94101 26.1039 40.1363 -20.3385 PRESSAVG: 34800 -101.559 58.7436 70.0434 45.6572 -15.4902 5.2797 59.4152 4.4119 21.6967 GPRESSAVG: 34800 -100.544 54.7633 70.1302 49.6149 -16.7818 8.89606 65.0208 4.01821 21.8622 TIMING: 34800 CPU: 91.1696, 0.0025334/step Wall: 91.1696, 0.0025334/step, 0 hours remaining, 205.929688 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: 34800 285.5355 954.1725 1643.0650 45.3715 -262268.8865 30668.6326 72.5246 0.0000 13042.7385 -215556.8463 113.1134 -228599.5848 -215518.8467 112.8731 -77.0262 -38.7725 535197.7164 -31.7843 -31.8213 TCL: Setting parameter langevintemp to 117 TCL: Setting parameter langevinpistontemp to 117 TCL: Running for 600 steps PRESSURE: 34800 -131.894 -14.3292 76.3146 -37.0999 -41.1125 23.06 67.5232 44.1422 -57.5889 GPRESSURE: 34800 -65.7291 26.2898 136.212 20.1087 -30.6809 -9.02025 26.067 40.0572 -20.7098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34800 285.5355 954.1725 1643.0650 45.3715 -262268.8862 30668.6325 72.5246 0.0000 13042.3398 -215557.2448 113.1099 -228599.5846 -215516.8042 113.1099 -76.8653 -39.0399 535197.7164 -76.8653 -39.0399 PRESSURE: 34840 204.976 44.0979 -8.97076 110.269 75.8315 162.228 32.6067 162.843 48.0678 GPRESSURE: 34840 229.356 11.5834 -13.834 146.566 114.529 207.94 28.2906 94.0482 105.902 PRESSAVG: 34840 63.1049 110.541 -21.571 132.641 29.6313 13.45 -1.82483 28.9565 -55.7181 GPRESSAVG: 34840 60.0951 109.076 -23.8195 137.083 29.8764 8.94678 6.45805 27.3577 -52.4698 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34840 CPU: 91.2774, 0.00254816/step Wall: 91.2774, 0.00254816/step, 0.00039638 hours remaining, 205.929688 MB of memory in use. ENERGY: 34840 307.1919 970.3445 1653.7060 46.1124 -262568.0278 30969.2140 69.3008 0.0000 13058.0790 -215494.0793 113.2464 -228552.1583 -215455.2582 113.1065 109.6253 149.9291 534593.4136 12.3393 12.5006 PRESSURE: 34880 0.203343 44.6974 -58.7578 139.478 -155.439 26.6679 -27.7749 -29.8773 -196.371 GPRESSURE: 34880 41.9961 44.6115 -29.2938 167.279 -95.9418 51.1804 -87.298 -35.9872 -181.587 PRESSAVG: 34880 66.9469 53.9266 -82.6737 143.172 16.2559 101.436 -46.3151 74.8031 -56.6763 GPRESSAVG: 34880 68.7444 54.9525 -79.9937 140.682 15.7457 105.106 -57.1842 74.0392 -58.0201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34880 CPU: 91.3793, 0.00254615/step Wall: 91.3793, 0.00254615/step, 0.000367777 hours remaining, 205.929688 MB of memory in use. ENERGY: 34880 310.6902 956.7443 1659.5442 48.2281 -262196.1083 30580.4775 64.2660 0.0000 13114.1591 -215461.9989 113.7328 -228576.1580 -215420.0237 113.5118 -117.2025 -78.5110 535172.0671 8.8421 8.8233 PRESSURE: 34920 60.8417 155.105 -77.3199 203.438 116.555 47.3149 -68.0743 -56.5061 -80.8063 GPRESSURE: 34920 98.2198 181.218 -53.1614 215.565 152.872 10.2904 -154.345 -33.0965 -37.1832 PRESSAVG: 34920 22.9091 65.7509 -34.332 135.618 15.8206 48.2095 -13.0207 -34.8496 -104.877 GPRESSAVG: 34920 22.63 68.7759 -35.5063 140.158 16.2804 45.0007 -16.9108 -36.3814 -103.168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34920 CPU: 91.4808, 0.00253828/step Wall: 91.4808, 0.00253828/step, 0.000338438 hours remaining, 205.929688 MB of memory in use. ENERGY: 34920 296.0144 984.4360 1648.6454 44.6720 -262226.3589 30665.4680 66.9772 0.0000 13061.0857 -215459.0602 113.2725 -228520.1459 -215418.0851 113.4655 32.1970 71.3028 535062.1927 -22.0491 -21.4192 PRESSURE: 34960 43.6337 75.0083 10.6087 93.8156 -158.11 84.3764 -16.123 -1.00385 -152.437 GPRESSURE: 34960 76.7429 63.4389 26.2384 101.957 -118.201 76.1054 -24.0265 35.6366 -99.8166 PRESSAVG: 34960 59.5685 156.575 -93.0365 185.118 -26.1206 47.5226 -97.8726 -55.9814 63.3255 GPRESSAVG: 34960 57.607 157.083 -92.1806 183.596 -27.8323 45.8951 -94.1706 -50.7755 67.3048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34960 CPU: 91.5829, 0.0025541/step Wall: 91.5829, 0.0025541/step, 0.000312168 hours remaining, 205.929688 MB of memory in use. ENERGY: 34960 309.3007 965.4226 1653.9821 45.7595 -262221.2281 30603.5676 72.1607 0.0000 13151.1485 -215419.8864 114.0536 -228571.0349 -215381.1180 113.5014 -88.9711 -47.0916 535159.8701 32.2578 32.3598 PRESSURE: 35000 -18.3792 96.4821 1.27177 27.2081 -219.593 -38.6728 -68.8453 -85.663 -207.154 GPRESSURE: 35000 35.6291 57.5566 -82.4352 44.142 -140.325 -107.904 -24.4877 -106.955 -220.445 PRESSAVG: 35000 143.491 66.9703 -33.7629 46.7036 -61.3788 80.8894 -88.4026 17.6083 -109.222 GPRESSAVG: 35000 145.18 69.1734 -36.6468 41.3952 -58.7865 88.1662 -84.7202 11.767 -114.454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35000 CPU: 91.686, 0.00257518/step Wall: 91.686, 0.00257518/step, 0.000286131 hours remaining, 205.929688 MB of memory in use. ENERGY: 35000 290.4381 957.4822 1651.6128 51.8308 -262079.3565 30565.8658 71.2640 0.0000 13094.9164 -215395.9463 113.5659 -228490.8627 -215355.2890 113.3381 -148.3754 -108.3805 535545.5878 -9.0367 -9.3535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35040 87.1485 254.562 38.0529 200.61 -247.854 -7.70681 -20.8615 -57.9014 -168.465 GPRESSURE: 35040 103.038 212.254 48.6876 227.701 -202.448 -20.3176 27.732 -17.3511 -106.553 PRESSAVG: 35040 50.1589 160.789 -28.7618 92.1205 -23.7049 -13.1308 -93.5496 -59.676 -54.5907 GPRESSAVG: 35040 48.8216 159.037 -31.5805 89.8966 -24.935 -19.3652 -90.4471 -53.9863 -52.0644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35040 CPU: 91.8028, 0.00292074/step Wall: 91.8028, 0.00292074/step, 0.000292074 hours remaining, 205.929688 MB of memory in use. ENERGY: 35040 309.8343 956.3209 1653.6726 48.4644 -262229.7299 30612.3014 70.4094 0.0000 13198.1832 -215380.5437 114.4615 -228578.7268 -215338.8260 113.9020 -109.7237 -68.6543 535233.1342 -9.3789 -9.3926 PRESSURE: 35080 -90.5782 31.5378 -29.2913 19.62 -117.1 53.5499 -75.9211 8.59971 -312.73 GPRESSURE: 35080 -44.7954 -33.997 -59.1607 79.1654 -83.6985 25.6189 -87.6667 -10.302 -273.528 PRESSAVG: 35080 153.604 133.131 -20.2169 103.996 -102.889 5.44025 -66.6902 -43.7203 -62.4521 GPRESSAVG: 35080 152.9 131.888 -22.9366 108.182 -100.179 7.96457 -66.6354 -44.5544 -65.1133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35080 CPU: 91.9045, 0.00254336/step Wall: 91.9045, 0.00254336/step, 0.000226076 hours remaining, 205.929688 MB of memory in use. ENERGY: 35080 299.8499 950.8431 1652.7440 50.1006 -262064.7443 30492.2275 69.0853 0.0000 13204.7047 -215345.1893 114.5180 -228549.8940 -215303.7408 114.2051 -173.4694 -134.0072 535862.1226 -3.9122 -4.1310 PRESSURE: 35120 166.37 110.589 24.8357 112.428 -15.5987 48.3873 -39.9133 6.19547 -52.8223 GPRESSURE: 35120 211.869 89.3071 33.7323 57.9777 8.58227 109.393 -73.0066 -13.3 2.11196 PRESSAVG: 35120 107.909 43.6224 60.1535 29.9296 11.6782 101.047 -6.95564 52.7867 -128.874 GPRESSAVG: 35120 111.496 38.6833 64.1389 29.6452 8.8911 104.574 -11.4466 46.6358 -129.321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35120 CPU: 92.0065, 0.00255034/step Wall: 92.0065, 0.00255034/step, 0.000198359 hours remaining, 205.929688 MB of memory in use. ENERGY: 35120 321.6444 947.5314 1671.1833 46.7236 -262392.4743 30858.0693 71.3880 0.0000 13205.8941 -215270.0403 114.5284 -228475.9343 -215226.1641 113.9509 32.6498 74.1878 534965.5489 -3.0955 -2.9778 PRESSURE: 35160 -46.0074 203.589 46.1269 199.002 43.864 4.50168 46.8782 -37.766 -177.049 GPRESSURE: 35160 4.31082 207.733 35.6235 175.917 91.401 -51.9182 35.7782 1.02132 -156.766 PRESSAVG: 35160 72.966 121.81 -39.2774 135.425 18.0393 41.5511 -72.0422 6.31913 -121.785 GPRESSAVG: 35160 71.3997 125.168 -46.7075 136.647 20.5524 40.7317 -72.4635 8.52097 -122.96 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35160 CPU: 92.1084, 0.00254576/step Wall: 92.1084, 0.00254576/step, 0.000169717 hours remaining, 205.929688 MB of memory in use. ENERGY: 35160 294.6828 974.3516 1646.1793 41.6276 -262038.0856 30588.6782 70.5720 0.0000 13174.3163 -215247.6777 114.2545 -228421.9940 -215206.7623 114.1998 -59.7308 -20.3513 535660.7559 -10.2600 -10.3360 PRESSURE: 35200 115.218 82.3428 10.976 67.8161 139.813 71.3822 60.379 -9.93625 24.0672 GPRESSURE: 35200 144.165 59.6705 -3.02132 72.7127 190.493 37.5172 60.0323 36.0198 53.6857 PRESSAVG: 35200 79.2804 74.0549 -52.0485 53.0567 -27.5528 65.3404 -19.6333 3.7703 1.27774 GPRESSAVG: 35200 84.6509 77.5253 -42.042 45.1559 -29.033 57.6833 -21.8155 5.57418 -3.06815 TIMING: 35200 CPU: 92.2107, 0.00255759/step Wall: 92.2107, 0.00255759/step, 0.000142089 hours remaining, 205.929688 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: 35200 296.6340 977.0355 1653.7052 49.5257 -262339.8163 30841.7415 68.5942 0.0000 13235.8889 -215216.6913 114.7885 -228452.5801 -215174.8777 114.3491 93.0326 129.4479 534807.6232 17.6684 17.5166 PRESSURE: 35240 -60.2619 87.3258 -77.9547 114.075 -175.482 131.959 -12.7651 22.8474 -79.8642 GPRESSURE: 35240 -39.855 63.6068 -53.8279 77.8304 -137.859 165.614 -61.7331 -105.743 -20.5797 PRESSAVG: 35240 64.7632 103.894 -39.6127 116.641 30.4243 62.3775 19.707 -35.4837 -117.955 GPRESSAVG: 35240 60.3813 104.402 -45.7014 118.905 33.1107 69.437 27.7585 -37.2821 -115.745 TIMING: 35240 CPU: 92.3127, 0.00255023/step Wall: 92.3127, 0.00255023/step, 0.000113344 hours remaining, 205.929688 MB of memory in use. ENERGY: 35240 299.8610 962.6175 1663.1842 43.9487 -262132.6337 30627.8712 70.2586 0.0000 13223.1460 -215241.7465 114.6780 -228464.8926 -215202.3500 114.6157 -105.2026 -66.0978 535046.8106 -7.5892 -7.4175 PRESSURE: 35280 152.544 79.7029 50.061 173.193 66.765 68.5992 115.221 -20.3754 -31.3903 GPRESSURE: 35280 206.369 117.312 49.1147 145.768 82.7508 194.308 131.279 -101.724 19.982 PRESSAVG: 35280 33.7222 94.2001 -35.4768 148.856 -24.1476 55.3492 24.452 -48.4802 -10.9095 GPRESSAVG: 35280 35.7425 94.1263 -27.8223 149.583 -29.4852 53.9556 14.6523 -49.0336 -7.78444 TIMING: 35280 CPU: 92.4149, 0.00255481/step Wall: 92.4149, 0.0025548/step, 8.51601e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 35280 309.1232 979.9651 1658.7499 45.4523 -262252.7542 30795.8238 67.8859 0.0000 13161.8495 -215233.9045 114.1464 -228395.7539 -215191.5921 114.2874 62.6396 103.0341 535000.5417 -0.4450 -0.5091 PRESSURE: 35320 154.455 154.034 -37.8519 246.518 151.806 56.2267 -0.516275 -14.2465 21.4337 GPRESSURE: 35320 151.494 112.819 -4.65503 284.919 203.135 74.03 -22.4651 -93.611 93.3824 PRESSAVG: 35320 32.4156 114.564 -48.2957 218.798 61.2804 97.0752 -0.547857 20.606 -23.051 GPRESSAVG: 35320 30.2207 115.764 -52.812 217.185 63.3543 100.674 9.58343 23.2383 -22.5496 TIMING: 35320 CPU: 92.5177, 0.00257114/step Wall: 92.5177, 0.00257114/step, 5.71365e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 35320 296.1682 982.1747 1652.7796 44.1592 -262379.9681 30924.8809 69.2048 0.0000 13172.7457 -215237.8550 114.2409 -228410.6007 -215198.7129 114.5293 109.2315 149.3372 534983.5393 23.5483 23.6751 PRESSURE: 35360 -0.708347 162.745 30.308 211.361 40.0174 13.0216 32.2512 -34.7468 -33.3321 GPRESSURE: 35360 56.8625 175.945 70.0026 241.164 55.6284 17.6091 19.7176 -41.3157 12.6752 PRESSAVG: 35360 0.870906 140.45 -8.83516 212.145 12.5364 75.1012 19.37 16.0654 -17.6871 GPRESSAVG: 35360 -2.23831 138.434 -6.68511 214.028 12.8176 74.7571 11.9862 11.3985 -14.9446 TIMING: 35360 CPU: 92.6196, 0.00254759/step Wall: 92.6196, 0.00254759/step, 2.83065e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 35360 287.8528 978.0233 1664.1974 50.0230 -262264.8919 30801.9193 69.4194 0.0000 13204.9553 -215208.5014 114.5202 -228413.4567 -215168.7489 114.4543 1.9923 41.7221 535712.5896 -1.4266 -1.4551 PRESSURE: 35400 131.001 110.546 109.47 75.0198 29.0395 75.6109 101.606 46.5256 -34.2873 GPRESSURE: 35400 138.728 122.454 112.115 96.1156 85.0873 18.333 69.5486 90.4532 24.0014 PRESSAVG: 35400 -3.52297 124.374 32.9884 129.706 6.18819 49.7211 26.0091 9.87059 34.9519 GPRESSAVG: 35400 -2.20505 122.056 29.6947 130.501 8.62248 46.1395 32.2028 14.5481 32.1001 TIMING: 35400 CPU: 92.7209, 0.00253249/step Wall: 92.7209, 0.00253249/step, 0 hours remaining, 205.929688 MB of memory in use. ENERGY: 35400 311.2627 965.5726 1662.8839 41.7031 -262359.6310 30887.0170 73.6322 0.0000 13211.6613 -215205.8982 114.5784 -228417.5595 -215164.9970 114.5063 41.9178 82.6055 535137.6436 12.5390 12.8392 TCL: Setting parameter langevintemp to 118 TCL: Setting parameter langevinpistontemp to 118 TCL: Running for 600 steps PRESSURE: 35400 131.724 112.592 108.904 77.0659 30.1253 74.5449 101.039 45.4595 -31.035 GPRESSURE: 35400 138.49 122.547 112.411 96.2089 85.2536 18.3609 69.8442 90.4811 24.1498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 35400 311.2627 965.5726 1662.8839 41.7031 -262359.6298 30887.0169 73.6322 0.0000 13211.2658 -215206.2926 114.5749 -228417.5584 -215165.9910 114.5749 43.6049 82.6310 535137.6436 43.6049 82.6310 PRESSURE: 35440 81.9126 247.9 6.10416 182.788 -17.2654 68.5443 -29.652 60.31 -79.1947 GPRESSURE: 35440 121.887 252.903 9.29322 220.569 17.874 13.5497 -23.6478 82.2289 -39.1876 PRESSAVG: 35440 98.1369 170.256 -3.36539 106.465 -64.6275 44.9253 -17.7415 23.8794 -53.3505 GPRESSAVG: 35440 99.2239 166.289 -2.85746 110.952 -64.8456 41.8538 -18.1926 27.1277 -54.8995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35440 CPU: 92.8287, 0.00255044/step Wall: 92.8287, 0.00255044/step, 0.000396735 hours remaining, 205.929688 MB of memory in use. ENERGY: 35440 318.4836 977.1834 1670.1335 50.9076 -262368.6959 30825.1326 71.8552 0.0000 13291.3330 -215163.6670 115.2693 -228455.0000 -215123.7908 114.7064 -4.8492 33.5243 534915.1172 -6.6137 -6.8404 PRESSURE: 35480 -16.0326 145.03 -2.50682 129.184 -115.073 102.98 -67.5285 77.8324 -207.613 GPRESSURE: 35480 29.9489 113.228 18.9309 183.011 -83.8761 128.09 -99.8431 62.7069 -164.779 PRESSAVG: 35480 89.5956 108.122 15.3396 66.4764 11.3508 53.4293 -44.6328 43.2637 -86.841 GPRESSAVG: 35480 89.5547 113.682 15.0518 61.9395 9.92162 56.3922 -44.0748 43.9141 -84.9844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35480 CPU: 92.9306, 0.0025474/step Wall: 92.9306, 0.0025474/step, 0.000367958 hours remaining, 205.929688 MB of memory in use. ENERGY: 35480 300.0084 968.5938 1654.8913 53.2468 -262133.4899 30619.0094 68.9853 0.0000 13301.8192 -215166.9357 115.3603 -228468.7549 -215126.7192 115.0244 -112.9059 -72.9021 535164.8522 4.7018 4.8306 PRESSURE: 35520 -76.1291 25.4666 -58.6883 58.4576 17.6208 -6.24205 -105.195 -42.7184 -92.0385 GPRESSURE: 35520 -47.868 19.3888 -83.6609 34.7567 63.3018 52.7423 -118.051 -90.8885 -46.9091 PRESSAVG: 35520 102.111 84.4725 -105.787 94.8431 25.4905 36.1892 -158.441 4.24236 -88.8392 GPRESSAVG: 35520 101.32 81.1846 -100.363 96.061 25.4896 37.0927 -163.442 -2.05053 -88.4915 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35520 CPU: 93.0327, 0.00255288/step Wall: 93.0327, 0.00255288/step, 0.000340384 hours remaining, 205.929688 MB of memory in use. ENERGY: 35520 325.7118 988.9380 1656.5208 48.0403 -262110.6729 30665.7035 68.0773 0.0000 13212.0019 -215145.6793 114.5813 -228357.6812 -215104.5283 114.8854 -50.1822 -10.4918 535026.4521 12.9208 12.7725 PRESSURE: 35560 -237.966 75.9929 -117.849 119.133 -78.4885 -24.0378 -176.098 -45.8682 -189.687 GPRESSURE: 35560 -184.027 -5.81332 -85.3438 164.605 -34.1456 -34.8637 -228.677 -72.0447 -170.446 PRESSAVG: 35560 36.5202 70.6152 -40.5562 116.47 14.6451 26.7007 -98.7189 -7.8751 -60.2946 GPRESSAVG: 35560 38.7525 70.1071 -40.9697 113.852 13.3385 27.417 -100.35 -5.60494 -60.5416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35560 CPU: 93.1348, 0.00255352/step Wall: 93.1348, 0.00255352/step, 0.000312097 hours remaining, 205.929688 MB of memory in use. ENERGY: 35560 314.9797 976.7426 1650.5392 49.8974 -262092.8658 30535.2976 66.4919 0.0000 13355.0129 -215143.9045 115.8216 -228498.9174 -215102.4773 114.9883 -168.7136 -129.5395 535310.3622 -3.0431 -2.8168 PRESSURE: 35600 -230.092 -18.9036 -65.0464 11.2146 -88.7681 -76.9777 -29.3329 -71.7631 -145.331 GPRESSURE: 35600 -220.492 -31.5275 -95.0294 59.6564 -37.2826 -108.596 18.5151 -55.1798 -77.454 PRESSAVG: 35600 -26.8051 91.91 -101.22 132.877 54.4793 -16.8539 -118.144 -21.1357 28.4064 GPRESSAVG: 35600 -30.4592 89.311 -111.058 140.066 57.6907 -15.176 -112.544 -21.1494 28.5009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35600 CPU: 93.2369, 0.00255281/step Wall: 93.2369, 0.00255281/step, 0.000283645 hours remaining, 205.929688 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: 35600 320.7878 963.4685 1658.2844 45.4293 -262095.4376 30603.1929 65.9734 0.0000 13269.9190 -215168.3823 115.0836 -228438.3012 -215130.6203 114.9908 -154.7303 -111.7428 535342.5631 18.6936 18.5775 PRESSURE: 35640 -88.5418 203.388 -98.3317 209.228 -109.589 28.8867 5.17812 43.1937 -93.7425 GPRESSURE: 35640 -39.4528 162.78 -74.6673 243.232 -81.2918 46.787 14.3166 46.8382 -61.438 PRESSAVG: 35640 -36.2219 81.2897 6.72348 98.7472 -23.6098 -38.9394 81.5519 -30.111 15.1443 GPRESSAVG: 35640 -38.4313 83.9637 17.1895 97.1523 -24.056 -36.6773 81.8705 -33.526 17.5337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35640 CPU: 93.339, 0.00255163/step Wall: 93.339, 0.00255163/step, 0.000255163 hours remaining, 205.929688 MB of memory in use. ENERGY: 35640 316.9992 978.5747 1671.3312 50.2708 -262133.2436 30732.3256 67.5473 0.0000 13223.4606 -215092.7343 114.6807 -228316.1948 -215053.1705 115.0560 -97.2912 -60.7275 535382.3357 -14.8958 -14.9845 PRESSURE: 35680 135.577 139.163 -15.3169 134.414 224.575 -47.307 151.097 -42.4606 22.804 GPRESSURE: 35680 163.729 165.112 0.536285 104.186 252.485 -47.6441 106.912 -12.3838 80.1224 PRESSAVG: 35680 29.5213 168.259 -35.1358 170.506 55.5345 26.9892 108.162 38.8202 -90.0213 GPRESSAVG: 35680 32.0414 172.366 -43.0791 171.536 52.7109 19.351 104.867 39.2426 -89.5067 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35680 CPU: 93.4409, 0.00254871/step Wall: 93.4409, 0.00254871/step, 0.000226552 hours remaining, 205.929688 MB of memory in use. ENERGY: 35680 304.8185 952.3236 1666.1361 54.4201 -262414.6296 30991.1238 68.4429 0.0000 13297.3340 -215080.0306 115.3214 -228377.3646 -215037.7346 115.1933 127.6522 165.4454 534875.9791 -1.6552 -1.5848 PRESSURE: 35720 -5.64178 107.734 90.2095 78.9044 31.3789 51.7086 210.485 71.9864 -128.66 GPRESSURE: 35720 64.8953 27.1518 136.178 102.83 16.8101 56.7269 116.675 117.252 -64.8442 PRESSAVG: 35720 15.1945 84.9995 4.19879 66.3976 -16.5972 -15.5107 147.614 -8.56551 7.37225 GPRESSAVG: 35720 21.263 83.7309 8.46827 55.0397 -20.7146 -16.7249 141.445 -2.7816 6.17791 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35720 CPU: 93.5436, 0.00256721/step Wall: 93.5436, 0.00256721/step, 0.000199672 hours remaining, 205.929688 MB of memory in use. ENERGY: 35720 322.3342 985.4758 1654.1062 51.0985 -262165.9748 30673.1505 69.2824 0.0000 13363.4812 -215047.0461 115.8950 -228410.5273 -215005.1376 115.4849 -34.3078 5.6204 535443.7644 1.9898 2.2421 PRESSURE: 35760 -218.062 168.377 -89.1729 127.786 -225.528 -67.8332 11.4708 -43.9091 -199.471 GPRESSURE: 35760 -214.459 169.7 -94.0869 167.06 -158.941 -92.2577 -29.6169 -27.2967 -149.63 PRESSAVG: 35760 -8.36462 146.94 -31.0529 103.927 17.2676 14.5985 76.652 44.4362 -1.05321 GPRESSAVG: 35760 -11.0786 146.797 -30.8378 108.459 19.3888 16.9588 85.9388 42.6487 -0.656742 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35760 CPU: 93.6458, 0.00255493/step Wall: 93.6458, 0.00255493/step, 0.000170329 hours remaining, 205.929688 MB of memory in use. ENERGY: 35760 318.0857 981.0981 1664.5508 49.3904 -261867.5755 30410.9696 69.9874 0.0000 13348.4620 -215025.0316 115.7648 -228373.4936 -214984.4717 115.4825 -214.3538 -174.3435 535701.8796 2.6166 2.5512 PRESSURE: 35800 110.252 170.376 -36.2217 121.395 61.7519 101.082 55.8946 99.9146 -9.49838 GPRESSURE: 35800 130.172 209.118 -25.6193 112.747 81.3978 107.137 12.4818 92.133 73.0441 PRESSAVG: 35800 69.7936 158.309 -43.4698 115.391 -7.41989 37.4724 61.6321 49.3546 -23.5217 GPRESSAVG: 35800 71.1844 159.331 -49.9883 116.867 -6.58645 37.8442 60.3386 45.3942 -25.14 TIMING: 35800 CPU: 93.7475, 0.0025432/step Wall: 93.7475, 0.0025432/step, 0.000141289 hours remaining, 205.929688 MB of memory in use. ENERGY: 35800 311.1281 995.5093 1664.6845 57.7845 -262213.3221 30749.8051 71.1832 0.0000 13363.2791 -214999.9482 115.8933 -228363.2273 -214956.5467 115.4997 54.1685 94.8713 535094.7831 12.9507 13.1526 PRESSURE: 35840 -3.75459 152.431 -97.8818 102.825 -128.666 -96.4186 -77.3969 -118.804 50.0909 GPRESSURE: 35840 29.9739 175.968 -113.211 67.4992 -74.3321 -49.0248 -63.7897 -220.047 74.9961 PRESSAVG: 35840 16.8209 147.142 -158.61 95.2924 -53.0667 14.2777 -106.529 2.06398 40.4006 GPRESSAVG: 35840 12.8049 147.322 -148.927 93.9162 -49.2992 12.8081 -105.787 8.42272 40.5809 TIMING: 35840 CPU: 93.8497, 0.00255472/step Wall: 93.8497, 0.00255472/step, 0.000113543 hours remaining, 205.929688 MB of memory in use. ENERGY: 35840 333.1366 980.1203 1652.6088 48.9165 -261978.6216 30618.8774 72.4491 0.0000 13299.0041 -214973.5088 115.3359 -228272.5129 -214931.6547 115.7845 -27.4433 10.2126 535084.6694 1.3849 1.3622 PRESSURE: 35880 -124.024 -36.3173 -116.556 -34.476 -140.474 6.16453 -117.247 -69.071 -169.265 GPRESSURE: 35880 -122.899 -5.31368 -166.076 -60.1523 -60.6408 -54.7094 -106.457 -33.8752 -129.931 PRESSAVG: 35880 111.691 33.2592 -84.3256 8.07642 -56.3759 -11.3188 -82.6913 -62.6327 -48.716 GPRESSAVG: 35880 113.58 27.5568 -93.8249 12.9219 -58.7701 -9.05459 -80.5364 -72.9308 -48.4315 TIMING: 35880 CPU: 93.9521, 0.00255842/step Wall: 93.9521, 0.00255842/step, 8.52807e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 35880 331.6857 978.3177 1662.8046 45.3732 -261962.1491 30520.2751 68.5758 0.0000 13416.0852 -214939.0319 116.3512 -228355.1171 -214895.1689 115.9922 -144.5876 -104.4900 535680.7813 2.1997 2.1260 PRESSURE: 35920 -250.664 108.271 -37.1361 158.393 -217.937 11.6934 -56.9341 -84.705 -119.576 GPRESSURE: 35920 -187.921 106.1 -61.9837 172.318 -183.899 -28.4783 -19.9644 -39.7592 -99.1949 PRESSAVG: 35920 60.5618 44.9419 -71.4151 71.2493 20.9238 32.6882 -82.9845 -56.9887 -5.30375 GPRESSAVG: 35920 59.3488 45.7661 -71.0339 73.6912 21.2015 29.822 -85.465 -48.8602 -4.46194 TIMING: 35920 CPU: 94.0541, 0.00255064/step Wall: 94.0541, 0.00255064/step, 5.66809e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 35920 321.1584 996.7042 1661.3893 50.8398 -261837.1585 30450.3952 71.7865 0.0000 13348.5312 -214936.3539 115.7654 -228284.8852 -214892.0920 115.9617 -196.0590 -157.0051 535753.1302 25.3939 25.3628 PRESSURE: 35960 58.8752 98.332 46.1436 180.273 -79.4122 45.5451 32.0385 -31.3155 -78.2318 GPRESSURE: 35960 97.2928 126.034 44.9582 150.853 -39.0765 17.7794 16.515 -52.0246 -38.697 PRESSAVG: 35960 105.457 90.3066 -21.4864 154.18 13.6679 57.188 -45.1327 -35.9522 -2.3624 GPRESSAVG: 35960 104.625 89.8125 -17.8096 151.143 15.3067 60.1686 -44.5914 -33.8752 -3.51644 TIMING: 35960 CPU: 94.156, 0.00254768/step Wall: 94.156, 0.00254768/step, 2.83075e-05 hours remaining, 205.929688 MB of memory in use. ENERGY: 35960 330.4672 960.5516 1664.7433 44.4968 -262084.2807 30689.3563 64.0388 0.0000 13391.4728 -214939.1538 116.1378 -228330.6266 -214896.4152 116.0216 -32.9229 6.5064 535437.3387 38.9209 38.8050 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 58.8097 154.508 -113.724 220.395 -147.299 77.4676 -89.084 28.075 -120.663 GPRESSURE: 36000 135.474 187.278 -94.9377 198.657 -126.458 90.0571 -121.998 41.4193 -105.262 PRESSAVG: 36000 52.8632 84.956 -22.6754 164.312 -27.5525 55.4585 -8.4993 -0.796157 -22.7817 GPRESSAVG: 36000 52.4708 85.2205 -21.7902 163.479 -26.3451 53.3875 -13.2079 -1.78621 -23.8953 TIMING: 36000 CPU: 94.2866, 0.00326481/step Wall: 94.2866, 0.00326481/step, 0 hours remaining, 206.054688 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: 36000 322.6377 979.4276 1644.2892 51.1315 -261936.4534 30549.8425 68.0140 0.0000 13409.7354 -214911.3755 116.2962 -228321.1109 -214870.8288 116.1006 -69.7174 -32.0821 535557.9910 0.8430 0.7435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 TCL: Setting parameter langevintemp to 119 TCL: Setting parameter langevinpistontemp to 119 TCL: Running for 600 steps PRESSURE: 36000 58.569 153.726 -112.323 219.613 -149.732 76.6606 -87.684 27.2682 -123.154 GPRESSURE: 36000 135.837 187.579 -94.6252 198.959 -126.587 90.0118 -121.686 41.3741 -105.6 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 322.6377 979.4276 1644.2892 51.1315 -261936.4529 30549.8425 68.0140 0.0000 13409.3338 -214911.7765 116.2927 -228321.1103 -214871.5023 116.2927 -71.4392 -32.1166 535557.9910 -71.4392 -32.1166 PRESSURE: 36040 157.336 125.355 -100.925 126.156 -176.988 72.1346 -110.286 17.1835 -106.158 GPRESSURE: 36040 167.765 124.685 -101.016 111.754 -132.566 89.7144 -139.491 -34.4793 -37.1733 PRESSAVG: 36040 95.821 106.529 -7.64166 136.122 -41.8039 39.1279 -3.00364 -16.0124 -54.1498 GPRESSAVG: 36040 97.8632 111.833 -3.49428 134.885 -42.8327 41.7598 -3.73559 -20.2558 -54.7167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36040 CPU: 94.3963, 0.00253985/step Wall: 94.3963, 0.00253985/step, 0.000395088 hours remaining, 206.054688 MB of memory in use. ENERGY: 36040 314.1119 983.9115 1665.2663 47.5308 -262051.3307 30685.3676 70.4144 0.0000 13421.1805 -214863.5478 116.3954 -228284.7283 -214823.1633 116.0620 -41.9369 -0.6582 535025.5465 -0.0442 0.1046 PRESSURE: 36080 41.5955 240.403 35.9817 230.624 60.9169 -2.0644 22.2412 -49.0631 -165.416 GPRESSURE: 36080 101.203 182.309 3.00523 242.567 100.552 -18.0252 44.2502 13.1003 -139.824 PRESSAVG: 36080 55.5833 73.7972 -25.5333 66.845 30.3096 19.1025 -30.4942 -36.6741 -58.9166 GPRESSAVG: 36080 59.4629 72.1248 -25.5551 67.3215 27.3902 16.3933 -26.1583 -28.9457 -59.2852 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36080 CPU: 94.4981, 0.00254591/step Wall: 94.4981, 0.00254591/step, 0.000367742 hours remaining, 206.054688 MB of memory in use. ENERGY: 36080 313.1455 979.8711 1647.0158 48.4630 -262007.8960 30697.4813 70.9276 0.0000 13409.9502 -214841.0415 116.2980 -228250.9917 -214801.2519 116.2626 -20.9680 20.6435 535189.5189 8.9921 9.1893 PRESSURE: 36120 163.362 44.123 -19.85 50.2504 -35.3304 96.2153 -44.5219 69.2937 -56.1426 GPRESSURE: 36120 172.331 -6.67777 -71.8154 109.167 30.3432 93.9022 -22.2977 34.7769 -7.12638 PRESSAVG: 36120 39.6726 107.514 -8.16041 115.102 -39.13 36.0277 -34.4859 1.56265 -21.2902 GPRESSAVG: 36120 35.956 106.856 -17.4977 121.293 -35.8236 34.7036 -33.5934 -0.645881 -20.0994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36120 CPU: 94.5996, 0.00253828/step Wall: 94.5996, 0.00253828/step, 0.000338437 hours remaining, 206.054688 MB of memory in use. ENERGY: 36120 303.8381 973.0822 1658.3496 44.2843 -262046.2338 30723.5631 69.8321 0.0000 13422.6717 -214850.6126 116.4084 -228273.2843 -214810.1754 116.3409 23.9628 65.1826 534823.2127 -6.9159 -6.6557 PRESSURE: 36160 -180.669 202.119 64.8236 193.114 -146.777 -106.082 22.9582 -87.8827 -49.8845 GPRESSURE: 36160 -122.444 191.833 68.6028 175.756 -156.631 -107.775 -22.1338 -122.087 21.6449 PRESSAVG: 36160 72.3869 89.3458 35.4816 83.925 -81.6983 49.2814 8.69668 42.1536 -14.677 GPRESSAVG: 36160 75.3221 83.4121 46.4282 79.5654 -83.9513 51.6155 9.30743 36.7918 -15.0764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36160 CPU: 94.7015, 0.00254656/step Wall: 94.7015, 0.00254656/step, 0.000311246 hours remaining, 206.054688 MB of memory in use. ENERGY: 36160 316.4622 988.5555 1651.6883 47.9680 -261871.9891 30484.7803 68.2837 0.0000 13422.4600 -214891.7911 116.4065 -228314.2511 -214848.0458 116.1391 -125.7770 -85.8099 535402.7151 -7.9962 -7.9019 PRESSURE: 36200 -191.905 18.3843 -131.252 14.5759 -75.1446 81.6955 -142.755 95.482 -57.0139 GPRESSURE: 36200 -141.655 63.6787 -23.6242 -45.3209 -30.3582 105.988 -185.172 111.176 -30.4034 PRESSAVG: 36200 49.1646 79.6003 -35.9931 71.9386 1.59286 -2.57947 -69.4653 20.7788 2.9387 GPRESSAVG: 36200 46.472 84.4816 -34.6262 73.3188 3.23691 -5.05514 -71.7882 25.7147 4.43084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36200 CPU: 94.8033, 0.00254492/step Wall: 94.8033, 0.00254492/step, 0.000282769 hours remaining, 206.054688 MB of memory in use. ENERGY: 36200 316.9368 985.7496 1651.0193 48.2535 -261790.2778 30435.4430 64.7221 0.0000 13429.3558 -214858.7977 116.4663 -228288.1535 -214815.2921 116.6148 -108.0213 -67.4723 535704.4312 17.8987 18.0466 LDB: ============= START OF LOAD BALANCING ============== 98.4071 LDB: ============== END OF LOAD BALANCING =============== 98.4073 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.4088 PRESSURE: 36240 -118.572 120.46 -12.0316 114.193 -100.241 22.6707 26.3727 5.60925 -90.7121 GPRESSURE: 36240 -65.2903 119.919 -75.9985 100.157 -84.1377 2.2264 60.5348 -1.5394 -42.1414 PRESSAVG: 36240 54.5885 51.4237 -6.47823 49.0999 12.8059 38.563 8.83451 33.0431 -73.076 GPRESSAVG: 36240 56.9024 55.2425 -6.43287 47.7277 11.1753 45.2633 12.8299 24.5721 -74.7825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36240 CPU: 94.9073, 0.00260017/step Wall: 94.9073, 0.00260016/step, 0.000260016 hours remaining, 207.175781 MB of memory in use. ENERGY: 36240 309.1247 966.6496 1659.1418 50.0779 -261793.5764 30527.0608 63.2076 0.0000 13372.1147 -214846.1993 115.9699 -228218.3140 -214805.4366 116.1711 -103.1750 -63.8565 535390.9237 -1.8939 -2.2349 PRESSURE: 36280 -52.7475 111.376 -91.4132 89.1601 14.2524 71.4318 -52.7505 48.7554 42.7108 GPRESSURE: 36280 -22.2128 123.9 -117.562 61.7525 92.7508 45.3331 -14.0414 62.4157 50.2936 PRESSAVG: 36280 -88.6443 96.2203 -59.4208 72.1946 85.2016 76.5349 -18.0942 57.2855 -30.8929 GPRESSAVG: 36280 -90.3395 90.58 -63.5339 72.2468 90.3846 69.6598 -18.1679 65.7818 -33.4021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36280 CPU: 95.0097, 0.00256042/step Wall: 95.0097, 0.00256043/step, 0.000227594 hours remaining, 207.433594 MB of memory in use. ENERGY: 36280 311.0547 997.0212 1655.1422 47.5154 -262086.1422 30705.6544 71.8199 0.0000 13430.0483 -214867.8860 116.4723 -228297.9343 -214824.1554 116.0521 1.4052 40.2772 534858.4918 -11.4452 -11.1190 PRESSURE: 36320 11.841 -0.802347 -211.67 -4.88211 17.2848 35.5918 -198.735 -4.38683 -121.969 GPRESSURE: 36320 32.8321 18.2798 -319.209 66.3102 40.5752 57.9102 -127.597 -12.0085 -45.1664 PRESSAVG: 36320 -24.4526 96.0449 -162.429 86.2673 70.15 22.1927 -141.196 -3.13495 -78.2477 GPRESSAVG: 36320 -26.3218 101.241 -171.485 88.2527 65.8646 25.5526 -142.986 -10.3265 -73.4072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36320 CPU: 95.1117, 0.00255031/step Wall: 95.1117, 0.00255031/step, 0.000198357 hours remaining, 207.433594 MB of memory in use. ENERGY: 36320 313.4854 991.7538 1660.9106 49.2358 -262107.8030 30683.7322 68.4598 0.0000 13432.4717 -214907.7538 116.4934 -228340.2255 -214865.0592 116.3421 -30.9476 9.4136 535088.6651 -10.8501 -11.2881 LDB: ============= START OF LOAD BALANCING ============== 98.6647 LDB: Largest compute 5788 load 0.017838 is 15.1% of average load 0.117968 LDB: Average compute 0.001325 is 1.1% of average load 0.117968 LDB: TIME 98.6685 LOAD: AVG 0.117968 MAX 0.163402 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 98.6689 LOAD: AVG 0.117968 MAX 0.163402 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: TIME 98.669 LOAD: AVG 0.117968 MAX 0.163402 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 98.671 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.6753 PRESSURE: 36360 101.949 158.388 55.1143 156.267 -32.1435 35.4324 48.1591 -3.63698 123.742 GPRESSURE: 36360 158.125 122.634 40.8851 200.213 19.7054 81.1121 78.7974 -38.7325 134.168 PRESSAVG: 36360 -4.32342 57.059 3.73168 56.7103 70.6828 31.3324 -0.671299 -10.0479 1.5218 GPRESSAVG: 36360 -2.45082 56.7482 9.77152 55.0393 68.4851 31.936 -8.57905 -6.61829 2.12346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36360 CPU: 95.225, 0.00283102/step Wall: 95.225, 0.00283102/step, 0.000188735 hours remaining, 206.003906 MB of memory in use. ENERGY: 36360 307.7424 968.1297 1659.7863 50.1741 -262081.4591 30729.5142 68.3807 0.0000 13371.4290 -214926.3026 115.9640 -228297.7316 -214883.4483 116.2103 64.5159 103.9996 534601.0510 22.6271 22.7193 PRESSURE: 36400 160.847 44.1864 -75.9555 47.6851 49.6252 32.9699 -41.1127 6.66416 -121.256 GPRESSURE: 36400 170.083 51.697 -64.0406 29.5102 71.8627 4.21065 -1.92446 -15.4015 -32.0888 PRESSAVG: 36400 81.7569 99.7229 14.6008 97.6842 -53.8366 -24.3052 26.8742 -58.3884 -15.1986 GPRESSAVG: 36400 79.4582 92.5731 15.1293 96.8635 -51.2478 -21.2542 37.2221 -63.6947 -15.3105 TIMING: 36400 CPU: 95.3271, 0.00255242/step Wall: 95.3271, 0.00255242/step, 0.000141801 hours remaining, 205.992188 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: 36400 298.6828 980.7916 1654.3007 47.6407 -262049.2355 30673.7941 65.1853 0.0000 13379.6625 -214949.1778 116.0354 -228328.8402 -214904.6114 115.7936 29.7387 69.9524 534715.1117 4.2405 4.3000 PRESSURE: 36440 -129.05 126.357 118.256 136.187 -96.3175 42.3298 187.108 -6.96479 -261.945 GPRESSURE: 36440 -80.8091 156.946 132.346 148.668 -59.7682 10.7376 159.205 24.7083 -231.82 PRESSAVG: 36440 -9.20869 109.961 -23.9097 108.719 105.536 -3.28073 21.6444 -36.2617 -87.0068 GPRESSAVG: 36440 -8.55214 114.175 -21.2734 109.501 102.485 -6.78394 17.2029 -30.3032 -84.9344 TIMING: 36440 CPU: 95.4286, 0.00253874/step Wall: 95.4286, 0.00253873/step, 0.000112833 hours remaining, 205.992188 MB of memory in use. ENERGY: 36440 325.7229 958.6713 1656.0223 44.9107 -261845.1818 30476.6223 63.3430 0.0000 13327.6934 -214992.1959 115.5847 -228319.8893 -214951.5045 116.0186 -162.4375 -124.1324 535073.2012 3.1070 2.9995 PRESSURE: 36480 -96.2276 103.071 -8.12668 124.359 -108.835 80.0447 97.5548 42.4971 -229.722 GPRESSURE: 36480 -49.8059 147.385 -24.2395 121.075 -90.4856 98.5396 111.601 -19.0615 -177.58 PRESSAVG: 36480 -41.9976 176.813 17.743 197.045 55.206 56.12 100.696 3.90194 -27.3097 GPRESSAVG: 36480 -40.0534 176.121 20.849 203.117 56.4439 52.2851 101.097 7.14005 -30.3442 TIMING: 36480 CPU: 95.53, 0.00253352/step Wall: 95.53, 0.00253352/step, 8.44506e-05 hours remaining, 205.992188 MB of memory in use. ENERGY: 36480 321.5299 998.6555 1639.8536 44.0559 -261959.3229 30512.2296 66.6852 0.0000 13422.4386 -214953.8746 116.4063 -228376.3132 -214912.9699 115.6933 -144.9283 -105.9571 534965.4952 -4.7004 -4.6513 PRESSURE: 36520 -282.748 249.133 -163.253 246.395 -216.084 -13.0177 -51.0626 -48.3712 31.2991 GPRESSURE: 36520 -245.143 276.999 -175.391 175.267 -167.058 10.9334 -52.111 -46.6864 56.1122 PRESSAVG: 36520 -16.0352 142.469 -86.4792 156.077 -22.3189 22.4942 31.7746 -8.57322 68.0948 GPRESSAVG: 36520 -14.3428 143.829 -89.69 148.25 -25.4848 26.8156 28.6741 -14.8641 69.695 TIMING: 36520 CPU: 95.6315, 0.00253719/step Wall: 95.6315, 0.00253719/step, 5.6382e-05 hours remaining, 205.992188 MB of memory in use. ENERGY: 36520 307.6638 985.9081 1650.1341 52.5723 -261761.0280 30417.0393 72.6189 0.0000 13347.9310 -214927.1604 115.7602 -228275.0913 -214885.8159 116.2132 -155.8443 -118.6960 535145.2234 9.9135 9.9558 PRESSURE: 36560 184.441 37.8415 -6.98613 54.1015 24.4819 -23.5776 76.9222 -81.3365 -1.80861 GPRESSURE: 36560 214.567 46.6784 -50.6321 72.1491 29.8604 8.64531 120.5 -67.4978 77.266 PRESSAVG: 36560 -9.24159 147.016 -79.3419 153.933 -3.20817 25.4973 13.6357 -17.2359 36.895 GPRESSAVG: 36560 -9.35413 151.12 -78.4412 152.582 0.0182207 21.9086 16.1081 -10.1832 33.8172 TIMING: 36560 CPU: 95.7338, 0.00255864/step Wall: 95.7338, 0.00255864/step, 2.84293e-05 hours remaining, 205.992188 MB of memory in use. ENERGY: 36560 326.2862 968.9358 1655.3266 50.7068 -262066.7505 30733.0752 72.6214 0.0000 13362.0003 -214897.7983 115.8822 -228259.7986 -214854.9399 116.0039 69.0382 107.2310 534326.1587 8.1484 8.1604 PRESSURE: 36600 -136.136 142.781 -21.4575 122.905 28.0294 212.526 38.8627 155.775 12.1878 GPRESSURE: 36600 -86.8553 158.39 -23.3742 171.02 90.0266 199.54 43.5144 82.3511 20.104 PRESSAVG: 36600 -23.4397 115.663 -73.8656 114.536 -35.992 113.075 -0.870659 52.8971 37.6419 GPRESSAVG: 36600 -25.7364 110.931 -76.8013 120.199 -36.1839 114.412 -1.15828 51.3746 40.4325 TIMING: 36600 CPU: 95.8355, 0.00254142/step Wall: 95.8355, 0.00254142/step, 0 hours remaining, 205.992188 MB of memory in use. ENERGY: 36600 306.3023 963.2987 1652.3283 42.2053 -262037.3301 30678.9076 70.6368 0.0000 13434.8933 -214888.7578 116.5144 -228323.6511 -214848.1384 116.3317 -31.9730 7.7584 534502.4518 -7.2633 -7.1626 TCL: Setting parameter langevintemp to 120 TCL: Setting parameter langevinpistontemp to 120 TCL: Running for 600 steps PRESSURE: 36600 -133.551 143.364 -23.782 123.488 28.273 213.667 36.5381 156.915 12.9425 GPRESSURE: 36600 -87.0461 158.504 -23.4048 171.134 89.7178 199.495 43.4837 82.3062 20.2379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 36600 306.3023 963.2987 1652.3283 42.2053 -262037.3304 30678.9076 70.6368 0.0000 13434.4834 -214889.1680 116.5108 -228323.6515 -214847.6151 116.5108 -30.7785 7.6366 534502.4518 -30.7785 7.6366 PRESSURE: 36640 -114.391 4.65459 -132.28 -23.7676 -37.7261 96.6532 -76.7626 40.9974 -11.6833 GPRESSURE: 36640 -51.1884 -24.1263 -87.465 3.08562 -32.3565 182.648 -75.5004 -53.2012 31.652 PRESSAVG: 36640 -6.57598 98.3321 -61.4708 75.3122 35.1743 94.6282 3.53285 40.0945 -0.172849 GPRESSAVG: 36640 -8.38612 95.2555 -63.9236 69.7566 36.1286 94.6058 5.74394 35.1562 1.08831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36640 CPU: 95.9431, 0.00254735/step Wall: 95.9431, 0.00254735/step, 0.000396254 hours remaining, 205.992188 MB of memory in use. ENERGY: 36640 317.7675 974.0127 1645.0990 46.1653 -261863.4754 30615.0172 74.0046 0.0000 13349.1021 -214842.3071 115.7703 -228191.4092 -214801.1850 116.3323 -54.6000 -17.2976 535107.2893 9.4751 9.6103 PRESSURE: 36680 -71.7627 94.3257 -87.9101 48.5951 -102.262 -24.6903 -25.4268 -88.2253 -49.6372 GPRESSURE: 36680 -0.9417 48.3124 -101.697 116.183 -117.459 -24.3391 20.6647 -78.9536 9.03175 PRESSAVG: 36680 -53.4758 80.6894 -110.523 46.003 7.12122 59.2148 -53.2463 -2.92978 40.7367 GPRESSAVG: 36680 -53.7061 78.1782 -107.397 50.0491 5.13741 54.9067 -58.127 4.1045 43.2441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36680 CPU: 96.0455, 0.00255852/step Wall: 96.0455, 0.00255852/step, 0.000369564 hours remaining, 205.992188 MB of memory in use. ENERGY: 36680 313.4584 1008.5241 1646.0015 44.7737 -261949.5602 30574.8444 77.2451 0.0000 13442.5757 -214842.1375 116.5810 -228284.7131 -214802.7216 116.2163 -74.5539 -36.4565 535125.4761 -1.8726 -1.7749 PRESSURE: 36720 162.309 58.5797 26.9505 41.186 74.5791 117.674 35.9621 48.9677 208.037 GPRESSURE: 36720 215.77 32.2096 42.8039 53.1158 114.684 129.973 82.7073 20.1758 223.888 PRESSAVG: 36720 -21.9793 68.7493 -103.735 34.0398 9.03427 139.152 -63.2617 70.2247 -0.0036914 GPRESSAVG: 36720 -19.7396 71.2596 -102.816 29.476 13.0931 149.311 -58.0277 66.1488 -6.90997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36720 CPU: 96.1476, 0.00255432/step Wall: 96.1476, 0.00255432/step, 0.000340577 hours remaining, 205.992188 MB of memory in use. ENERGY: 36720 312.6001 986.0768 1653.1519 47.8646 -262157.6567 30827.5559 72.6591 0.0000 13423.6917 -214834.0566 116.4172 -228257.7483 -214793.2660 116.3371 148.3083 184.7805 534636.6444 -4.3162 -4.5188 PRESSURE: 36760 -59.1991 182.583 11.0512 219.808 92.5494 77.5666 8.57307 44.8262 -30.4254 GPRESSURE: 36760 -44.8621 231.452 15.9705 189.478 120.3 89.1878 39.2704 27.0491 43.3204 PRESSAVG: 36760 61.8931 151.194 33.8671 163.171 -43.3913 89.9835 32.2403 44.5322 -33.7693 GPRESSAVG: 36760 63.4376 156.29 30.7481 161.335 -45.7229 84.9953 36.3856 47.4931 -33.1031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36760 CPU: 96.2494, 0.00254493/step Wall: 96.2494, 0.00254493/step, 0.000311047 hours remaining, 205.996094 MB of memory in use. ENERGY: 36760 320.4794 994.6466 1653.3563 50.5822 -261886.9195 30596.0737 74.8486 0.0000 13395.2571 -214801.6755 116.1706 -228196.9326 -214759.3686 116.6038 0.9750 39.5859 535001.9605 -5.0892 -5.1295 PRESSURE: 36800 -69.6946 114.533 -24.9045 189.399 -180.132 112.408 -25.0487 121.044 -151.57 GPRESSURE: 36800 -51.866 158.003 -47.3865 130.425 -121.947 156.126 -21.5309 77.4797 -109.626 PRESSAVG: 36800 13.6622 54.5208 11.4583 111.614 36.341 132.441 0.905758 119.192 -20.7434 GPRESSAVG: 36800 13.6978 46.1502 13.4089 111.882 36.5512 137.749 -2.72334 120.797 -21.607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36800 CPU: 96.3506, 0.00252919/step Wall: 96.3506, 0.00252919/step, 0.000281021 hours remaining, 205.996094 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: 36800 318.2188 953.2634 1653.4442 41.8118 -261686.6256 30419.3593 75.1074 0.0000 13423.1750 -214802.2456 116.4127 -228225.4206 -214761.1313 116.4671 -133.7989 -94.4798 535317.5731 9.7533 9.5473 PRESSURE: 36840 -51.6004 45.033 -84.8571 122.575 -199.063 26.8464 -63.4332 30.5045 -80.0793 GPRESSURE: 36840 -49.7541 50.1263 -50.3903 150.274 -143.725 12.9357 -103.99 29.2283 -22.1016 PRESSAVG: 36840 93.5941 61.8372 -53.447 144.253 -53.6246 64.4341 -33.9352 72.7897 -22.6273 GPRESSAVG: 36840 91.0626 72.1796 -54.7521 143.224 -54.3369 55.747 -35.3236 67.5071 -20.3176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36840 CPU: 96.4517, 0.00252868/step Wall: 96.4517, 0.00252868/step, 0.000252868 hours remaining, 205.996094 MB of memory in use. ENERGY: 36840 302.6456 960.5526 1660.4956 50.0359 -261637.4700 30372.6350 75.5459 0.0000 13420.9968 -214794.5626 116.3938 -228215.5594 -214752.5566 116.5089 -110.2477 -71.8603 535521.6118 5.7807 5.4694 PRESSURE: 36880 68.1728 41.2794 -20.9426 86.5294 -47.0751 179.084 25.8828 149.216 -25.9632 GPRESSURE: 36880 110.369 -49.9416 22.2682 220.936 2.70787 241.26 33.5286 94.2899 7.23975 PRESSAVG: 36880 89.5979 64.3958 -49.2378 126.968 -117.707 76.7235 -11.9673 66.033 52.9162 GPRESSAVG: 36880 88.7643 60.7226 -48.3875 132.597 -116.697 84.8438 -6.94195 63.0452 53.0236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36880 CPU: 96.5539, 0.00255409/step Wall: 96.5539, 0.00255409/step, 0.00022703 hours remaining, 205.996094 MB of memory in use. ENERGY: 36880 316.5688 979.9564 1653.1805 49.4626 -261876.1729 30617.5731 69.3984 0.0000 13413.8686 -214776.1645 116.3320 -228190.0332 -214732.5800 116.5549 -1.6219 40.1057 534867.6989 8.2691 8.3638 PRESSURE: 36920 -32.771 69.8647 -14.6057 78.8953 83.0113 49.4758 36.8609 -22.5403 41.1968 GPRESSURE: 36920 11.7244 81.5247 6.47571 51.7419 149.173 113.267 -32.3223 -36.6478 44.3386 PRESSAVG: 36920 -14.408 48.5886 -40.5185 79.9816 53.4568 119.048 7.86815 63.1665 -43.9938 GPRESSAVG: 36920 -11.1767 48.746 -37.9702 82.2802 50.9682 118.928 4.8132 66.9476 -44.213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36920 CPU: 96.6561, 0.00255476/step Wall: 96.6561, 0.00255476/step, 0.000198704 hours remaining, 205.996094 MB of memory in use. ENERGY: 36920 325.6605 968.5478 1652.9462 51.0740 -262037.7261 30751.7016 67.0148 0.0000 13485.9916 -214734.7895 116.9575 -228220.7811 -214694.4890 116.6745 30.4790 68.4120 535022.7819 -1.6483 -1.4738 PRESSURE: 36960 -164.65 28.7964 -164.569 46.7144 -266.464 72.5129 -111.276 1.29352 72.9677 GPRESSURE: 36960 -124.777 21.142 -149.199 18.3643 -229.923 32.1777 -82.2642 -3.65238 103.582 PRESSAVG: 36960 -0.713443 56.9888 -79.8002 64.1619 -52.869 55.7385 -23.5075 -18.6945 52.3665 GPRESSAVG: 36960 -6.20182 56.5623 -83.02 60.7981 -50.1359 53.2626 -20.5132 -22.1202 54.1631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36960 CPU: 96.7585, 0.00256122/step Wall: 96.7585, 0.00256122/step, 0.000170748 hours remaining, 205.996094 MB of memory in use. ENERGY: 36960 312.9717 989.8231 1659.9086 49.3849 -261723.8155 30501.9861 68.5304 0.0000 13384.1928 -214757.0179 116.0747 -228141.2107 -214716.6042 117.0087 -119.3822 -83.7060 535361.2213 -0.4053 -0.7249 PRESSURE: 37000 291.794 -62.2011 -24.9402 -70.1516 110.774 -43.4128 -5.65613 -57.7787 88.2051 GPRESSURE: 37000 313.547 -42.8595 -38.2993 -96.2267 165.383 -53.098 -27.2893 -88.1124 129.377 PRESSAVG: 37000 63.1165 -3.73017 -41.5508 -0.365101 -79.6073 11.9771 -8.80735 -32.0664 18.0046 GPRESSAVG: 37000 64.6332 -5.95736 -37.4259 -0.608905 -79.7788 10.116 -14.878 -26.3858 16.512 TIMING: 37000 CPU: 96.8622, 0.00259107/step Wall: 96.8622, 0.00259106/step, 0.000143948 hours remaining, 206.007812 MB of memory in use. ENERGY: 37000 301.3636 996.0522 1638.2877 43.7933 -262081.9032 30823.0091 73.0853 0.0000 13441.3338 -214764.9781 116.5702 -228206.3119 -214721.8412 116.7688 163.5911 202.7691 534321.3482 0.5046 0.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37040 -126.176 13.3865 -45.6016 26.0382 -31.8104 182.269 -39.205 174.738 103.105 GPRESSURE: 37040 -69.8497 21.7518 -63.696 23.0027 14.6462 139.886 -18.0025 168.972 121.136 PRESSAVG: 37040 -18.5519 -18.5302 -115.175 -18.3727 71.4041 100.088 -109.092 92.6042 -66.0773 GPRESSAVG: 37040 -17.8958 -17.4466 -121.88 -18.575 68.3075 97.4071 -103.638 90.2892 -62.6955 TIMING: 37040 CPU: 97.0297, 0.00418834/step Wall: 97.0297, 0.00418834/step, 0.000186148 hours remaining, 206.007812 MB of memory in use. ENERGY: 37040 322.4097 973.5104 1661.4299 47.0239 -261907.5048 30652.3911 76.3664 0.0000 13406.0305 -214768.3429 116.2640 -228174.3734 -214728.6138 116.5869 -18.2939 21.9774 534886.0746 -4.4083 -4.0946 PRESSURE: 37080 -41.5342 -112.067 147.926 -99.1088 33.0643 72.8571 131.233 62.2165 -7.92416 GPRESSURE: 37080 -22.517 -73.1321 171.434 -154.045 78.3377 80.9143 122.901 42.6279 49.9391 PRESSAVG: 37080 6.01681 -5.27834 50.1261 2.41891 -76.0041 18.8734 46.6346 7.44188 96.4415 GPRESSAVG: 37080 8.31823 -2.08835 56.0262 2.07681 -74.0704 21.0295 41.2346 12.68 92.6999 TIMING: 37080 CPU: 97.1314, 0.00254322/step Wall: 97.1314, 0.00254322/step, 8.47741e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 37080 316.2903 968.7663 1655.5216 48.0223 -261880.2252 30611.3743 73.3382 0.0000 13458.1672 -214748.7449 116.7162 -228206.9121 -214706.0157 116.7595 -5.4647 35.2532 535209.8127 8.8181 8.9826 PRESSURE: 37120 -113.306 12.5053 -14.8936 14.0796 -157.892 -22.002 -4.63151 -43.494 127.177 GPRESSURE: 37120 -66.4854 63.1617 -5.07903 -1.12731 -96.456 -36.7368 -21.4282 7.20126 145.118 PRESSAVG: 37120 -71.5997 28.4415 -8.97833 38.6437 70.0655 71.1251 -7.16081 55.0315 10.2052 GPRESSAVG: 37120 -75.0401 27.5992 -10.3566 45.6094 71.455 76.8758 -5.56707 45.9326 12.6098 TIMING: 37120 CPU: 97.2334, 0.00254853/step Wall: 97.2334, 0.00254853/step, 5.66341e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 37120 317.0630 988.3538 1644.4244 46.6248 -261974.6867 30677.4769 71.1443 0.0000 13472.5727 -214757.0268 116.8411 -228229.5995 -214717.3005 116.6204 -48.0071 -5.9412 535361.2676 2.8904 3.0082 PRESSURE: 37160 29.6707 97.5861 -56.2988 102.228 -31.1598 119.081 -48.095 84.712 -126.317 GPRESSURE: 37160 37.9238 123.552 -102.649 132.48 25.2105 115.7 -29.1279 65.1335 -67.3818 PRESSAVG: 37160 21.9569 46.9123 -23.2867 41.3214 56.9716 54.7501 -13.3444 24.4375 -42.0156 GPRESSAVG: 37160 22.9375 50.2459 -26.6003 34.6286 59.9219 48.7814 -14.835 30.7835 -45.699 TIMING: 37160 CPU: 97.3353, 0.00254798/step Wall: 97.3353, 0.00254798/step, 2.83109e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 37160 309.4915 976.7980 1666.3224 47.1036 -262006.5287 30683.4358 68.4973 0.0000 13498.7158 -214756.1642 117.0679 -228254.8800 -214712.8834 116.9784 -42.6022 -1.4158 535265.7381 12.3043 12.3868 PRESSURE: 37200 41.4234 119.617 -136.476 120.564 196.455 22.8287 -151.997 -31.5209 152.844 GPRESSURE: 37200 71.8309 74.6513 -81.1981 156.492 221.899 26.7512 -182.944 -137.659 208.189 PRESSAVG: 37200 90.5532 88.1484 18.5125 97.3449 8.01207 92.4671 11.9218 46.5746 -43.3904 GPRESSAVG: 37200 87.8652 78.4544 15.6886 101.247 6.41603 96.1597 15.839 42.893 -39.8535 TIMING: 37200 CPU: 97.4366, 0.00253231/step Wall: 97.4366, 0.00253231/step, 0 hours remaining, 206.007812 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: 37200 318.2562 998.5618 1657.6395 41.3594 -262164.3046 30848.1248 68.7639 0.0000 13513.1166 -214718.4824 117.1928 -228231.5991 -214675.8440 116.6882 130.2407 167.3063 534912.2567 18.3916 18.1426 TCL: Setting parameter langevintemp to 121 TCL: Setting parameter langevinpistontemp to 121 TCL: Running for 600 steps PRESSURE: 37200 39.4551 119.205 -137.344 120.152 194.047 23.1138 -152.865 -31.2355 153.043 GPRESSURE: 37200 72.3141 74.6586 -81.0837 156.499 221.694 26.4118 -182.829 -137.998 208.038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37200 318.2562 998.5618 1657.6395 41.3594 -262164.3052 30848.1248 68.7639 0.0000 13512.7080 -214718.8918 117.1892 -228231.5997 -214677.4000 117.1892 128.8487 167.3488 534912.2567 128.8487 167.3488 PRESSURE: 37240 -108.771 30.6173 -68.7564 8.25117 -28.2268 125.103 -95.8694 79.9337 -18.5272 GPRESSURE: 37240 -67.9876 80.7315 -82.627 -34.5249 1.42601 126.861 -76.3627 107.668 28.4691 PRESSAVG: 37240 -16.1403 73.6799 -5.94204 60.4609 89.9584 55.8202 -32.9499 4.34472 -61.9845 GPRESSAVG: 37240 -13.3977 75.7364 -0.865144 57.0889 84.4067 50.2863 -39.9336 8.25257 -58.829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37240 CPU: 97.5449, 0.00256412/step Wall: 97.5449, 0.00256412/step, 0.000398863 hours remaining, 206.007812 MB of memory in use. ENERGY: 37240 309.6741 971.8138 1657.1749 47.9165 -261729.1088 30501.6270 71.6734 0.0000 13447.6233 -214721.6058 116.6248 -228169.2291 -214676.5232 117.0506 -51.8415 -12.6975 535058.0711 3.9445 4.0600 PRESSURE: 37280 -126.744 142.308 -94.6058 139.006 -16.4366 51.6091 -105.513 -2.72522 -217.313 GPRESSURE: 37280 -111.131 168.866 -34.2722 114.095 18.1259 103.141 -100.343 -52.927 -153.594 PRESSAVG: 37280 16.8042 96.1555 -40.9792 81.3297 19.4678 50.3079 -62.4905 2.22378 -47.9356 GPRESSAVG: 37280 17.7484 94.7417 -37.0967 79.4881 20.2827 57.3325 -63.6445 0.33576 -49.5727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37280 CPU: 97.6467, 0.00254493/step Wall: 97.6467, 0.00254493/step, 0.000367602 hours remaining, 206.007812 MB of memory in use. ENERGY: 37280 315.3949 977.6065 1662.5502 47.7017 -261783.9098 30526.3060 79.1150 0.0000 13461.7203 -214713.5152 116.7470 -228175.2355 -214671.3948 116.9332 -120.1646 -82.1998 534904.3809 -3.8878 -3.8472 PRESSURE: 37320 -231.903 -85.6044 26.2627 -29.3086 47.1603 9.70261 67.5042 -51.3357 -28.1955 GPRESSURE: 37320 -158.214 -52.0426 70.7087 -6.27003 80.7726 43.7849 1.5749 -64.3464 -6.30441 PRESSAVG: 37320 -135.94 30.3271 -43.1054 57.4327 46.4708 47.9777 -26.0282 -9.96352 74.8948 GPRESSAVG: 37320 -136.29 31.6969 -44.1511 58.9996 50.8178 50.553 -24.9459 -9.79963 72.3848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37320 CPU: 97.7487, 0.00254819/step Wall: 97.7487, 0.00254819/step, 0.000339758 hours remaining, 206.007812 MB of memory in use. ENERGY: 37320 309.4413 986.1348 1659.7841 50.1955 -261858.4481 30564.4714 75.0938 0.0000 13508.2578 -214705.0695 117.1506 -228213.3273 -214665.1261 116.8843 -70.9793 -27.9151 535026.2810 -4.8580 -4.3626 PRESSURE: 37360 -145.765 55.8777 -56.0791 96.8922 -130.44 65.1486 40.6377 6.02197 -121.522 GPRESSURE: 37360 -120.919 54.2276 6.89001 55.9188 -74.4854 50.4696 8.22177 13.3406 -82.4683 PRESSAVG: 37360 -52.8286 36.354 -0.162783 96.563 56.7749 29.5439 67.3607 -29.2508 30.9507 GPRESSAVG: 37360 -53.9613 34.5615 1.03404 98.8759 56.2164 21.3523 67.4498 -30.9148 31.5508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37360 CPU: 97.8503, 0.00253958/step Wall: 97.8503, 0.00253958/step, 0.000310393 hours remaining, 206.007812 MB of memory in use. ENERGY: 37360 319.2599 979.7295 1662.4470 48.0005 -261847.6971 30540.1628 71.5727 0.0000 13491.8598 -214734.6648 117.0084 -228226.5246 -214693.8817 117.1540 -132.5757 -92.6244 534801.8220 11.6323 11.2686 PRESSURE: 37400 30.0449 54.0267 -17.1084 83.6365 -34.5697 18.0373 77.2793 -61.498 -46.2865 GPRESSURE: 37400 97.7184 6.36449 -11.6935 107.693 -6.74052 62.0342 26.4378 -49.9942 -12.5836 PRESSAVG: 37400 22.7422 8.63761 -22.4653 36.7228 -1.32176 47.1025 79.1305 -26.4172 -8.37445 GPRESSAVG: 37400 23.1668 16.4448 -24.7802 30.1067 -0.835537 52.3297 77.6322 -29.812 -9.56035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37400 CPU: 97.9528, 0.00256482/step Wall: 97.9528, 0.00256482/step, 0.00028498 hours remaining, 206.007812 MB of memory in use. ENERGY: 37400 305.9056 996.9511 1646.1441 48.7482 -261861.6462 30559.5021 67.6871 0.0000 13498.4152 -214738.2928 117.0653 -228236.7080 -214696.8003 117.0433 -16.9371 26.1314 534766.0776 4.3486 4.2570 PRESSURE: 37440 -87.2397 28.2968 -47.2888 18.9155 -55.2093 150.904 29.1457 84.8253 -27.5996 GPRESSURE: 37440 -68.3461 -1.0543 -12.8559 -9.15538 -4.65651 142.723 42.5689 93.1133 19.2246 PRESSAVG: 37440 32.8347 48.2073 -65.5357 57.148 -56.704 103.956 23.4256 30.8845 16.0843 GPRESSAVG: 37440 30.9548 42.8244 -58.3383 63.6373 -57.3397 100.174 25.1013 39.821 18.5584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37440 CPU: 98.0552, 0.00255816/step Wall: 98.0552, 0.00255816/step, 0.000255816 hours remaining, 206.007812 MB of memory in use. ENERGY: 37440 317.7447 986.4090 1645.2046 44.2805 -261864.0690 30622.0448 71.8797 0.0000 13472.1185 -214704.3871 116.8372 -228176.5056 -214665.9630 117.1014 -56.6829 -17.9260 534881.3518 -2.5950 -2.6088 PRESSURE: 37480 -137.473 113.781 3.30032 110.978 96.6195 114.539 -0.0177321 60.858 -5.90202 GPRESSURE: 37480 -54.1444 118.831 35.1897 94.631 84.5878 99.3535 -38.7992 20.8682 43.2686 PRESSAVG: 37480 52.6423 58.5677 39.0375 53.5118 15.1307 57.5371 76.4182 -4.65131 -30.0773 GPRESSAVG: 37480 57.2914 61.4215 36.7171 46.7891 13.0181 57.8184 77.4585 -4.71905 -32.9054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37480 CPU: 98.1569, 0.00254399/step Wall: 98.1569, 0.00254399/step, 0.000226132 hours remaining, 206.007812 MB of memory in use. ENERGY: 37480 316.1073 1010.9341 1663.8817 46.4808 -261878.0156 30616.3645 67.1762 0.0000 13493.1672 -214663.9039 117.0197 -228157.0711 -214624.0216 117.2697 -15.5850 24.5706 535181.2658 12.5652 12.4680 PRESSURE: 37520 -9.08527 137.801 -50.8272 110.326 -66.6881 114.959 -84.7124 69.5188 -243.353 GPRESSURE: 37520 -28.9525 176.892 -20.6128 76.6972 8.55043 56.5383 -115.778 86.6952 -177.549 PRESSAVG: 37520 -45.4913 43.5342 -80.9332 20.998 91.568 129.116 -110.851 77.8439 -42.7483 GPRESSAVG: 37520 -46.9245 46.9329 -90.4744 27.6959 92.3489 122.84 -106.305 77.6946 -41.5942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37520 CPU: 98.2591, 0.0025542/step Wall: 98.2591, 0.00255421/step, 0.00019866 hours remaining, 206.007812 MB of memory in use. ENERGY: 37520 307.1237 1004.9523 1644.6963 51.1232 -261731.0306 30486.1523 72.7290 0.0000 13582.3265 -214581.9274 117.7930 -228164.2538 -214539.1715 117.4704 -106.3756 -65.9838 535318.4317 1.1095 1.2767 PRESSURE: 37560 44.9185 82.1789 -21.7255 56.9571 94.1813 35.3697 -26.9703 13.0783 102.395 GPRESSURE: 37560 54.1637 20.0972 44.6778 156.733 125.841 -31.8028 -183.96 20.9376 175.571 PRESSAVG: 37560 -40.3044 99.6768 -5.25597 74.5389 37.9957 40.983 -25.5037 12.2279 -33.2281 GPRESSAVG: 37560 -40.9246 93.4533 0.708735 73.8439 38.571 40.4122 -30.2253 11.3866 -32.4511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37560 CPU: 98.3613, 0.00255461/step Wall: 98.3613, 0.00255461/step, 0.000170307 hours remaining, 206.007812 MB of memory in use. ENERGY: 37560 308.6642 969.4016 1662.0696 48.2226 -261736.7895 30673.2434 70.3450 0.0000 13496.5081 -214508.3350 117.0487 -228004.8431 -214468.3187 117.4825 80.4982 118.5253 535185.3957 -11.8456 -11.6016 PRESSURE: 37600 32.8063 264.311 71.6714 235.409 117.706 139.76 29.119 146.058 -69.5967 GPRESSURE: 37600 85.1963 281.301 64.0087 194.947 106.278 129.507 51.469 163.519 9.39394 PRESSAVG: 37600 -6.08824 121.56 -32.1085 96.7748 39.2696 5.74463 -60.5603 -1.70835 29.1577 GPRESSAVG: 37600 -3.69322 123.081 -33.943 104.233 36.5669 7.29819 -57.7887 -0.863183 29.7311 TIMING: 37600 CPU: 98.4633, 0.00255162/step Wall: 98.4633, 0.00255162/step, 0.000141757 hours remaining, 206.007812 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: 37600 329.1796 994.4388 1650.9511 46.5054 -261790.6130 30615.3853 63.9473 0.0000 13594.8717 -214495.3339 117.9018 -228090.2056 -214454.0376 118.1109 26.9718 66.9560 534942.0869 20.7797 20.8682 PRESSURE: 37640 107.166 67.3432 6.48982 58.2495 -162.251 23.4728 -23.6211 10.6877 4.02215 GPRESSURE: 37640 158.468 57.4541 -13.6172 98.2603 -152.356 73.2268 -22.437 -8.79124 65.256 PRESSAVG: 37640 69.8527 150.122 16.8242 133.377 1.12917 37.1558 -18.811 30.744 -56.4543 GPRESSAVG: 37640 68.8362 153.812 18.5844 122.562 3.58714 34.2797 -21.878 29.6394 -57.9755 TIMING: 37640 CPU: 98.5652, 0.00254739/step Wall: 98.5652, 0.00254739/step, 0.000113217 hours remaining, 206.007812 MB of memory in use. ENERGY: 37640 321.9902 992.0157 1642.9778 48.5922 -261724.0934 30589.6180 67.0717 0.0000 13564.8804 -214496.9473 117.6417 -228061.8277 -214455.1497 117.9093 -17.0210 23.7896 534801.1586 4.8425 4.8160 PRESSURE: 37680 204.354 153.5 -53.3062 139.376 49.236 -6.9067 -49.795 -67.131 59.4927 GPRESSURE: 37680 233.473 145.176 -6.21832 207.045 112.562 -39.4094 -58.7968 -44.6116 82.8996 PRESSAVG: 37680 40.5952 103.322 51.7401 91.125 3.8705 69.6923 41.9775 39.1907 -25.0577 GPRESSAVG: 37680 42.8703 98.0619 49.1258 93.1553 2.63305 77.4677 40.7459 36.4373 -25.8772 TIMING: 37680 CPU: 98.6671, 0.0025463/step Wall: 98.6671, 0.0025463/step, 8.48768e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 37680 313.2525 987.4637 1645.6915 45.5250 -261988.3325 30703.0633 70.8496 0.0000 13696.8256 -214525.6613 118.7860 -228222.4869 -214481.1693 117.7585 104.3609 142.9781 534666.6101 6.4693 6.5420 PRESSURE: 37720 -80.4947 88.1238 98.9391 129.942 -8.33355 -28.2161 72.7993 -89.7559 -22.5472 GPRESSURE: 37720 -67.6929 87.7223 32.2274 138.655 56.0082 -11.3653 91.1759 -108.632 16.5076 PRESSAVG: 37720 2.83894 75.3502 -36.1345 86.3346 -7.40231 65.1665 -43.8118 0.133675 -37.4894 GPRESSAVG: 37720 -1.82328 77.375 -38.1474 86.6557 -5.30087 65.6022 -35.4888 2.36611 -35.7078 TIMING: 37720 CPU: 98.769, 0.00254724/step Wall: 98.769, 0.00254724/step, 5.66053e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 37720 302.3209 983.2760 1650.3227 46.2159 -261811.8551 30578.7338 72.2245 0.0000 13664.4910 -214514.2703 118.5056 -228178.7613 -214473.0447 117.8261 -37.1251 1.6076 534720.7568 -14.0176 -14.2773 PRESSURE: 37760 -5.4482 112.865 10.3387 166.632 233.966 91.0559 -22.3005 24.0964 -7.66262 GPRESSURE: 37760 45.2821 130.604 27.2984 175.231 290.558 101.432 -21.1749 -17.55 6.74187 PRESSAVG: 37760 -10.3689 77.12 74.1476 130.497 93.2362 59.9143 42.9198 -11.8814 -72.4815 GPRESSAVG: 37760 -10.0658 73.6646 78.5021 132.755 95.7556 57.8511 39.8205 -13.7419 -75.4767 TIMING: 37760 CPU: 98.8712, 0.00255649/step Wall: 98.8712, 0.0025565/step, 2.84055e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 37760 308.4712 977.3304 1669.8662 50.4190 -261925.9799 30776.1655 68.7013 0.0000 13582.7221 -214492.3042 117.7964 -228075.0263 -214449.1849 118.3115 73.6185 114.1939 534416.5743 3.4619 3.4044 PRESSURE: 37800 -198.517 -18.1924 15.217 -13.4307 89.8399 26.8316 -15.0659 -15.4668 54.2056 GPRESSURE: 37800 -122.437 -19.7805 19.3304 -15.3402 118.909 -3.40987 -48.8607 -8.86748 63.9144 PRESSAVG: 37800 -128.074 153.105 -8.31079 186.682 107.403 10.3987 -38.6577 -42.1905 -1.3512 GPRESSAVG: 37800 -127.517 160.406 -9.24813 180.321 104.109 11.7155 -39.117 -42.9395 2.09721 TIMING: 37800 CPU: 98.973, 0.00254316/step Wall: 98.973, 0.00254316/step, 0 hours remaining, 206.007812 MB of memory in use. ENERGY: 37800 303.5447 1009.9705 1645.3635 42.1150 -261682.5565 30503.0748 72.7273 0.0000 13633.6047 -214472.1560 118.2377 -228105.7607 -214427.3131 117.8857 -18.1570 20.1288 534710.2480 -7.3408 -7.1037 TCL: Setting parameter langevintemp to 122 TCL: Setting parameter langevinpistontemp to 122 TCL: Running for 600 steps PRESSURE: 37800 -199.698 -19.8985 14.311 -15.1369 90.8211 28.6059 -15.9716 -13.6919 55.2597 GPRESSURE: 37800 -122.054 -19.9584 19.1933 -15.5183 118.714 -3.53179 -48.9976 -8.98881 64.3646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 37800 303.5447 1009.9705 1645.3635 42.1150 -261682.5570 30503.0748 72.7273 0.0000 13633.1891 -214472.5721 118.2341 -228105.7612 -214430.9707 118.2341 -17.8723 20.3416 534710.2480 -17.8723 20.3416 PRESSURE: 37840 -173.786 114.414 9.69559 71.8244 -98.3387 -61.578 5.91609 -112.985 -109.136 GPRESSURE: 37840 -147.666 156.259 44.4152 58.9564 -63.9633 -69.7104 -19.4042 -109.675 -41.5759 PRESSAVG: 37840 -23.4383 108.431 60.2491 81.4394 63.1659 89.7368 41.3607 47.4106 7.89898 GPRESSAVG: 37840 -24.0528 104.819 59.702 86.7372 64.162 87.0485 34.9691 53.7561 7.61607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37840 CPU: 99.0806, 0.00254923/step Wall: 99.0806, 0.00254924/step, 0.000396548 hours remaining, 206.007812 MB of memory in use. ENERGY: 37840 319.6988 1010.3390 1660.2136 44.9184 -261514.8738 30368.5116 74.9373 0.0000 13616.6904 -214419.5647 118.0910 -228036.2551 -214378.9416 118.4332 -127.0869 -84.4017 534967.8425 15.8755 15.9084 PRESSURE: 37880 230.733 -56.0409 -106.212 -68.983 212.751 66.0597 -52.7312 -1.06436 58.5835 GPRESSURE: 37880 249.086 -91.8783 -131.629 -72.5192 256.857 -16.8642 -5.69265 16.9481 120.732 PRESSAVG: 37880 -2.07401 52.6582 -32.4223 15.2649 -1.37032 34.3304 -6.75872 -21.6944 12.1805 GPRESSAVG: 37880 -0.94674 54.042 -35.0738 12.5607 -0.647747 31.8221 -3.28879 -26.3072 10.6568 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37880 CPU: 99.1821, 0.00253852/step Wall: 99.1821, 0.00253852/step, 0.000366674 hours remaining, 206.007812 MB of memory in use. ENERGY: 37880 315.1257 989.5562 1656.5101 44.3504 -261873.8791 30802.3649 66.3191 0.0000 13631.0798 -214368.5730 118.2158 -227999.6529 -214327.8833 118.4281 167.3556 208.8918 534283.5515 2.9121 3.0208 PRESSURE: 37920 -289.035 78.0174 -62.5221 96.1515 -131.564 109.7 -32.5292 15.7367 -108.774 GPRESSURE: 37920 -257.106 139.928 -63.6085 45.6949 -112.037 146.839 -61.4939 13.6466 -42.6823 PRESSAVG: 37920 22.2653 0.872978 -77.6681 9.16932 13.9186 78.6647 -31.8607 -2.4818 -50.4261 GPRESSAVG: 37920 24.4474 -0.575695 -76.1117 6.66291 9.34367 81.584 -32.5333 -5.82853 -48.0417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37920 CPU: 99.2841, 0.00255077/step Wall: 99.2841, 0.00255076/step, 0.000340102 hours remaining, 206.007812 MB of memory in use. ENERGY: 37920 317.2361 998.9412 1649.8392 47.7547 -261393.9509 30265.9956 69.3612 0.0000 13665.4927 -214379.3301 118.5142 -228044.8228 -214334.3640 118.6056 -176.4577 -137.2750 535402.2312 -4.7474 -4.7502 PRESSURE: 37960 1.87191 31.9989 -72.4829 69.4551 -101.568 -53.1213 -42.7242 -129.415 -47.1027 GPRESSURE: 37960 66.9562 56.2048 -47.2889 48.7246 -81.3791 -42.1611 -59.0304 -112.14 -8.4126 PRESSAVG: 37960 11.3251 -5.97222 -70.0531 16.4224 7.38584 16.2971 -44.0251 -67.3753 -37.0076 GPRESSAVG: 37960 10.2237 -2.94851 -66.4635 17.1217 7.04594 17.7823 -42.0774 -69.8911 -35.1066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37960 CPU: 99.3865, 0.00255835/step Wall: 99.3865, 0.00255835/step, 0.000312687 hours remaining, 206.007812 MB of memory in use. ENERGY: 37960 313.0061 992.9871 1666.0047 43.1184 -261653.4795 30492.8927 70.7588 0.0000 13736.6295 -214338.0822 119.1312 -228074.7117 -214295.5090 118.4896 -48.9331 -7.6118 534878.6128 -6.0989 -5.9456 PRESSURE: 38000 54.0189 -2.82675 -26.3619 58.0484 135.975 80.3954 -23.096 15.0655 -138.912 GPRESSURE: 38000 87.6184 43.4723 -79.2288 39.978 187.874 103.045 -38.5953 -38.6502 -107.137 PRESSAVG: 38000 51.4495 45.1012 -59.9527 101.857 21.8072 -5.9799 -42.0776 -80.3269 -64.548 GPRESSAVG: 38000 52.4457 44.6626 -63.9597 99.5798 23.414 -6.55181 -42.0676 -75.6594 -68.4299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38000 CPU: 99.4902, 0.00259232/step Wall: 99.4902, 0.00259231/step, 0.000288035 hours remaining, 206.007812 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: 38000 317.2951 1019.4353 1657.8134 52.3168 -261669.8770 30528.3077 74.7041 0.0000 13711.7473 -214308.2572 118.9154 -228020.0045 -214265.2698 118.7539 17.0272 56.1183 534586.4398 2.9029 2.4766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38040 95.1032 -49.9596 77.9987 -70.9256 -235.939 147.87 67.9708 124.991 -96.7104 GPRESSURE: 38040 147.332 -64.7763 44.5581 -40.2341 -211.706 167.845 83.3246 88.9429 -56.369 PRESSAVG: 38040 73.1589 -12.4796 28.731 5.23719 -52.3887 95.8936 20.2414 52.0673 -3.0995 GPRESSAVG: 38040 71.3312 -16.8932 23.5322 8.4719 -52.3561 96.1665 22.6161 53.2294 -0.284808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38040 CPU: 99.6089, 0.00296758/step Wall: 99.6089, 0.00296758/step, 0.000296758 hours remaining, 206.007812 MB of memory in use. ENERGY: 38040 314.3326 1021.8190 1632.8794 52.3991 -261448.6292 30327.7015 77.3165 0.0000 13713.7705 -214308.4106 118.9329 -228022.1811 -214267.1661 118.7946 -79.1821 -40.2478 534660.3891 5.8902 6.2301 PRESSURE: 38080 53.5555 30.5365 -6.68543 18.511 0.100268 -2.40681 -17.2907 30.3818 -156.951 GPRESSURE: 38080 91.2574 42.2142 -43.0912 44.8388 5.45222 49.9362 -4.71782 43.5419 -76.1055 PRESSAVG: 38080 83.952 29.0795 46.547 10.4883 10.868 -22.3112 46.5798 -15.4135 -32.8726 GPRESSAVG: 38080 84.5161 33.0578 47.9139 12.9595 9.40376 -13.3993 48.0255 -14.6012 -32.2875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38080 CPU: 99.7109, 0.0025502/step Wall: 99.7109, 0.0025502/step, 0.000226684 hours remaining, 206.007812 MB of memory in use. ENERGY: 38080 321.8640 996.8640 1647.8087 52.1505 -261608.5486 30472.1182 74.5741 0.0000 13772.3528 -214270.8163 119.4410 -228043.1690 -214224.9466 118.8409 -34.4317 6.8680 534412.1822 20.6492 20.5441 PRESSURE: 38120 -135.762 185.705 29.2844 165.729 -119.169 52.7091 0.632717 48.9776 -57.9788 GPRESSURE: 38120 -88.0898 188.907 10.7684 116.819 -75.7056 59.1871 -24.6704 63.4848 -19.0513 PRESSAVG: 38120 55.6053 20.1368 53.2381 3.95845 -55.9845 13.2996 27.074 34.2225 -17.4512 GPRESSAVG: 38120 58.1419 18.4564 57.1977 5.46225 -52.756 4.46273 23.5238 25.2212 -22.0417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38120 CPU: 99.8134, 0.00256309/step Wall: 99.8134, 0.00256309/step, 0.000199352 hours remaining, 206.007812 MB of memory in use. ENERGY: 38120 331.1490 998.0874 1665.3400 48.9570 -261459.5300 30416.6426 73.3457 0.0000 13646.9966 -214279.0117 118.3538 -227926.0084 -214236.2344 118.3376 -104.3032 -60.9489 534756.2353 -5.9435 -5.5519 PRESSURE: 38160 -61.5102 90.8837 -114.319 73.0559 129.966 60.4304 -140.695 24.2764 96.4186 GPRESSURE: 38160 -41.4315 122.836 -136.226 49.9732 129.299 87.6393 -216.516 41.9701 197.614 PRESSAVG: 38160 -68.6478 130.398 -38.1236 109.132 26.4896 94.0818 -58.3751 67.8027 39.5619 GPRESSAVG: 38160 -77.1673 134.129 -42.6145 102.753 26.941 90.3704 -58.2605 79.1041 46.5534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38160 CPU: 99.9152, 0.00254652/step Wall: 99.9152, 0.00254652/step, 0.000169768 hours remaining, 206.007812 MB of memory in use. ENERGY: 38160 314.9107 1011.0962 1665.4993 46.8064 -261603.3939 30580.4272 66.8420 0.0000 13673.6259 -214244.1861 118.5848 -227917.8120 -214202.4276 118.6105 54.9582 95.1606 534436.1273 -0.8654 -1.2243 PRESSURE: 38200 -80.9733 70.596 -8.01457 79.2863 0.0994852 -3.92946 -36.0195 -30.0596 -129.679 GPRESSURE: 38200 -24.5405 40.4028 -38.391 109.919 53.6535 3.55933 -22.1463 -25.4072 -123.523 PRESSAVG: 38200 -25.7764 62.5685 -8.54235 57.4885 70.5178 24.7572 -49.3713 -6.93698 -66.9117 GPRESSAVG: 38200 -17.8993 57.7855 -5.13555 62.0362 68.766 29.1368 -45.3113 -12.482 -72.278 TIMING: 38200 CPU: 100.017, 0.00254715/step Wall: 100.017, 0.00254715/step, 0.000141508 hours remaining, 206.007812 MB of memory in use. ENERGY: 38200 310.7814 990.5406 1672.0061 52.9139 -261476.1750 30363.3349 65.6375 0.0000 13813.4439 -214207.5168 119.7973 -228020.9606 -214164.0513 119.0690 -70.1844 -31.4700 534810.3151 -7.3901 -7.1371 PRESSURE: 38240 -159.633 78.5414 -25.1613 71.0058 -29.7339 -66.6668 -7.14026 -71.5115 -74.5549 GPRESSURE: 38240 -138.353 65.299 -46.514 106.562 0.399425 -83.7012 -5.95678 -49.1781 -11.5291 PRESSAVG: 38240 -58.8885 81.8421 31.4893 89.0854 59.5765 -16.545 29.6724 -33.7764 -28.338 GPRESSAVG: 38240 -62.317 80.7941 32.4412 87.4126 63.4611 -17.5772 25.2851 -32.6467 -28.5225 TIMING: 38240 CPU: 100.119, 0.00254313/step Wall: 100.119, 0.00254313/step, 0.000113028 hours remaining, 206.007812 MB of memory in use. ENERGY: 38240 320.5889 987.9843 1670.2642 48.5640 -261494.1896 30431.6446 72.4456 0.0000 13795.9865 -214166.7116 119.6459 -227962.6981 -214127.0325 119.1528 -87.9739 -49.8275 534548.1617 -9.2167 -9.1262 PRESSURE: 38280 12.9685 50.1966 -85.8354 21.3192 85.7431 179.909 -43.284 163.589 -71.8241 GPRESSURE: 38280 13.7196 64.6355 -46.333 22.3937 144.521 166.355 -50.8502 133.653 -14.1785 PRESSAVG: 38280 -116.11 10.2512 -62.1568 -8.32927 84.9922 27.284 -42.3406 18.2966 9.56427 GPRESSAVG: 38280 -113.747 13.5431 -67.9218 -15.0013 85.1797 30.3525 -41.8128 17.6564 7.17176 TIMING: 38280 CPU: 100.22, 0.00253643/step Wall: 100.22, 0.00253644/step, 8.45479e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 38280 314.5951 999.8408 1651.5683 48.3884 -261612.6091 30554.5102 77.1836 0.0000 13813.0490 -214153.4737 119.7939 -227966.5228 -214111.8884 119.4567 8.9625 48.0208 534219.9807 -7.1847 -7.1317 PRESSURE: 38320 93.98 118.596 -74.5007 48.3641 34.9855 37.5334 34.3393 -3.49025 -148.733 GPRESSURE: 38320 130.383 139.352 -95.2969 74.8561 51.82 59.8822 19.9189 -26.8219 -93.0839 PRESSAVG: 38320 -0.827588 126.213 -135.404 75.9764 95.2784 43.0741 -54.2774 16.6426 -64.6261 GPRESSAVG: 38320 -1.97409 123.745 -136.295 86.2758 95.5937 45.1257 -51.9263 13.1054 -63.5881 TIMING: 38320 CPU: 100.322, 0.0025444/step Wall: 100.322, 0.0025444/step, 5.65421e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 38320 314.0824 1004.1573 1655.4617 54.2288 -261480.3897 30463.7748 75.0479 0.0000 13797.7022 -214115.9346 119.6608 -227913.6368 -214075.6151 119.3875 -6.5890 29.7062 534555.6134 9.9416 10.0105 PRESSURE: 38360 -167.562 29.7981 -75.009 3.24531 -94.636 32.4994 39.0321 -28.5786 -72.3339 GPRESSURE: 38360 -93.5751 43.3857 -80.1086 31.1464 -68.4827 42.0434 31.2337 -25.251 -49.7786 PRESSAVG: 38360 21.2937 43.9635 -90.3889 -11.4052 3.00558 76.3282 26.5636 18.9787 -0.0155455 GPRESSAVG: 38360 26.0224 47.2675 -86.2975 -12.0151 -1.87859 68.0594 26.093 26.7809 0.501065 TIMING: 38360 CPU: 100.423, 0.00253386/step Wall: 100.423, 0.00253386/step, 2.8154e-05 hours remaining, 205.996094 MB of memory in use. ENERGY: 38360 322.7024 986.9389 1658.1045 46.5657 -261317.6485 30291.5667 72.1720 0.0000 13831.0221 -214108.5762 119.9498 -227939.5983 -214067.8322 119.5884 -111.5105 -70.6121 535008.5187 8.0946 8.2150 PRESSURE: 38400 54.5816 78.1435 -60.6655 103.85 -139.803 72.685 17.7601 5.40199 -76.2657 GPRESSURE: 38400 83.996 85.8387 -89.8455 129.629 -92.8773 29.3586 57.0498 -17.3018 -36.5556 PRESSAVG: 38400 107.377 111.076 -42.5129 107.901 -99.5816 54.3818 56.5225 -6.83066 28.923 GPRESSAVG: 38400 102.395 114.28 -39.1829 106.143 -97.9303 59.2205 53.8995 -16.2554 33.1076 TIMING: 38400 CPU: 100.525, 0.00253467/step Wall: 100.525, 0.00253467/step, 0 hours remaining, 206.007812 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: 38400 328.1881 1003.3650 1653.4744 51.9811 -261414.3318 30398.9507 70.3901 0.0000 13822.1421 -214085.8404 119.8728 -227907.9824 -214045.9327 119.7431 -53.8289 -15.1457 535056.7616 12.2394 12.5243 TCL: Setting parameter langevintemp to 123 TCL: Setting parameter langevinpistontemp to 123 TCL: Running for 600 steps PRESSURE: 38400 54.3349 80.9397 -58.6187 106.646 -144.724 72.1794 19.8068 4.89587 -75.4164 GPRESSURE: 38400 83.7033 85.6071 -89.7129 129.397 -93.1431 29.141 57.1823 -17.5198 -36.8774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38400 328.1881 1003.3650 1653.4744 51.9811 -261414.3319 30398.9507 70.3901 0.0000 13821.7225 -214086.2601 119.8691 -227907.9826 -214043.6019 119.8691 -55.2686 -15.4391 535056.7616 -55.2686 -15.4391 PRESSURE: 38440 169.007 -11.9266 19.5732 70.9223 -25.2495 18.1213 66.6888 -34.4201 1.69021 GPRESSURE: 38440 223.068 47.1193 -50.6033 54.1364 2.99247 32.2994 156.42 -29.528 34.828 PRESSAVG: 38440 50.8027 -42.8624 -86.9999 13.9055 -85.4293 53.8081 -20.3375 -7.40024 23.4259 GPRESSAVG: 38440 53.0603 -40.5753 -91.5193 14.5405 -85.1706 52.5574 -19.2067 2.05855 22.1445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38440 CPU: 100.632, 0.00253915/step Wall: 100.632, 0.00253914/step, 0.000394978 hours remaining, 206.007812 MB of memory in use. ENERGY: 38440 315.4399 987.3775 1648.6143 54.8240 -261494.7197 30513.0121 77.9660 0.0000 13817.7543 -214079.7315 119.8347 -227897.4858 -214036.5981 119.7893 48.4827 86.9627 534630.1611 -3.7336 -3.3220 PRESSURE: 38480 -110.677 112.979 -108.894 260.999 -74.4273 -96.6504 -102.344 -122.171 -21.3864 GPRESSURE: 38480 -87.8416 68.3326 -160.541 271.172 -7.44585 -108.653 -34.5805 -98.4309 2.97963 PRESSAVG: 38480 42.3907 12.9232 -22.7069 128.452 36.56 29.5924 6.45335 -7.22732 -34.2357 GPRESSAVG: 38480 43.747 3.1462 -22.0495 129.156 39.3217 33.2081 2.10115 -11.0339 -39.2442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38480 CPU: 100.734, 0.00255061/step Wall: 100.734, 0.00255062/step, 0.000368423 hours remaining, 206.007812 MB of memory in use. ENERGY: 38480 313.4528 981.9151 1660.3663 53.3488 -261394.2386 30383.0814 73.7769 0.0000 13857.1623 -214071.1349 120.1765 -227928.2972 -214025.4493 119.6891 -68.8302 -30.7693 534888.0358 14.9050 14.6082 PRESSURE: 38520 41.617 15.4763 -24.3827 188.055 -154.314 62.3835 -3.74532 28.0365 -113.515 GPRESSURE: 38520 76.3847 42.097 -14.4146 170.116 -145.591 78.9244 -22.9169 33.4733 -50.8228 PRESSAVG: 38520 29.3389 42.62 -1.33393 210.558 -101.189 36.3991 5.96095 7.35963 42.6705 GPRESSAVG: 38520 27.1216 42.2908 -3.20198 211.158 -104.014 38.6926 9.66001 4.99634 47.4834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38520 CPU: 100.837, 0.00256557/step Wall: 100.837, 0.00256557/step, 0.000342076 hours remaining, 206.007812 MB of memory in use. ENERGY: 38520 339.4502 1000.4866 1665.1953 50.6363 -261295.5759 30328.0607 69.3406 0.0000 13845.8960 -213996.5103 120.0788 -227842.4063 -213952.2688 119.9843 -75.4041 -40.0097 535367.7043 -9.7267 -9.8030 PRESSURE: 38560 -35.5311 149.645 -11.6026 252.787 -70.0737 -56.1682 55.3266 -99.0642 -14.3393 GPRESSURE: 38560 14.8045 205.303 87.6343 242.359 -42.4548 -46.6272 39.7433 -80.1263 17.6784 PRESSAVG: 38560 94.4454 90.182 -8.06744 227.978 30.9613 73.569 29.814 33.3559 -15.8828 GPRESSAVG: 38560 94.1788 98.0595 -5.63134 222.664 34.3466 63.9246 30.369 42.5685 -19.5127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38560 CPU: 100.938, 0.00253588/step Wall: 100.938, 0.00253588/step, 0.000309941 hours remaining, 206.007812 MB of memory in use. ENERGY: 38560 333.5482 974.2077 1668.9028 54.1695 -261305.6720 30408.4681 67.1312 0.0000 13846.8961 -213952.3485 120.0875 -227799.2446 -213913.4475 120.0770 -39.9814 -3.3240 535143.9069 36.5080 36.3376 PRESSURE: 38600 38.0744 -23.9998 -43.6551 -9.42413 -71.7249 -10.9443 57.8869 -44.0012 94.6019 GPRESSURE: 38600 116.853 -33.841 -59.2278 20.2452 -41.4318 -20.8711 43.7926 -19.6641 98.2604 PRESSAVG: 38600 55.6253 141.946 -69.2556 199.404 -3.77475 15.9238 14.4454 -23.7888 -94.0047 GPRESSAVG: 38600 58.6349 130.872 -60.8121 209.159 -9.19875 17.6065 6.43187 -27.989 -90.4642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38600 CPU: 101.04, 0.00254621/step Wall: 101.04, 0.00254621/step, 0.000282912 hours remaining, 206.007812 MB of memory in use. ENERGY: 38600 326.3977 1002.4323 1649.9729 48.6812 -261445.8670 30510.5970 69.1115 0.0000 13847.3745 -213991.2999 120.0916 -227838.6743 -213946.3059 120.1170 20.3172 57.8938 534719.7954 -14.0514 -13.6760 PRESSURE: 38640 -72.8527 24.345 -2.83534 -12.5316 -247.916 8.18958 84.4176 -18.8053 -42.4807 GPRESSURE: 38640 -28.2856 -3.94416 -19.5482 -18.0778 -207.661 6.3686 65.0866 19.7005 2.70272 PRESSAVG: 38640 -20.2601 35.898 -93.3795 15.6444 -62.1747 56.4916 6.88534 26.2648 56.0448 GPRESSAVG: 38640 -22.707 38.2297 -100.394 14.3982 -60.7826 54.0823 9.31161 27.1709 58.3495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38640 CPU: 101.142, 0.00254033/step Wall: 101.142, 0.00254033/step, 0.000254033 hours remaining, 206.007812 MB of memory in use. ENERGY: 38640 325.0545 980.7972 1655.3014 46.8988 -261274.9944 30356.3026 73.8310 0.0000 13867.6063 -213969.2025 120.2671 -227836.8088 -213922.3384 120.0453 -121.0830 -77.7479 535028.9646 -8.7967 -8.3800 PRESSURE: 38680 -248.116 114.657 -59.4274 85.5282 71.7021 43.2167 -0.648531 17.3958 22.9279 GPRESSURE: 38680 -209.184 114.645 -70.4146 149.144 130.605 9.2491 -27.2223 55.9074 46.929 PRESSAVG: 38680 -145.942 127.694 22.5791 98.2297 15.5772 1.20415 98.4322 -20.4013 124.884 GPRESSAVG: 38680 -145.116 124.018 17.0773 97.0839 17.7171 6.84675 101.945 -25.411 122.231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38680 CPU: 101.244, 0.00254323/step Wall: 101.244, 0.00254323/step, 0.000226065 hours remaining, 206.007812 MB of memory in use. ENERGY: 38680 330.4860 1000.8392 1657.8386 50.2959 -261300.1917 30404.7786 72.1257 0.0000 13809.2591 -213974.5685 119.7611 -227783.8276 -213930.8831 120.4373 -51.1619 -10.5499 534573.1821 -1.8267 -1.7226 PRESSURE: 38720 -363.295 46.1812 -6.22846 -39.7558 -253.185 162.825 13.0611 91.7714 -117.4 GPRESSURE: 38720 -300.658 91.5177 -47.6493 -97.3857 -178.42 214.751 31.7347 46.0339 -135.838 PRESSAVG: 38720 -128.079 86.6148 0.48899 30.4885 131.506 106.681 46.8279 51.9138 -10.2063 GPRESSAVG: 38720 -131.551 92.3475 7.67552 26.8785 135.029 102.871 39.2285 56.0235 -10.3275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38720 CPU: 101.346, 0.00255584/step Wall: 101.346, 0.00255583/step, 0.000198787 hours remaining, 206.007812 MB of memory in use. ENERGY: 38720 311.3973 993.5432 1651.7606 46.6755 -261127.3434 30197.5964 69.7626 0.0000 13885.8024 -213970.8055 120.4249 -227856.6078 -213926.3111 120.2502 -244.6269 -204.9721 534928.6905 -2.2597 -2.2832 PRESSURE: 38760 -143.137 77.238 38.0852 -19.0364 139.528 140.718 33.5381 67.0801 -170.146 GPRESSURE: 38760 -80.7296 102.003 32.4485 -37.8254 181.903 137.767 6.08178 69.0393 -158.968 PRESSAVG: 38760 -106.691 30.2699 -17.1832 -64.1951 108.35 65.4344 -14.7209 -5.27862 9.05063 GPRESSAVG: 38760 -102.743 32.2876 -18.5411 -61.8018 104.144 63.5783 -7.26065 1.31963 9.36101 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38760 CPU: 101.447, 0.00254242/step Wall: 101.447, 0.00254243/step, 0.000169495 hours remaining, 206.007812 MB of memory in use. ENERGY: 38760 332.4854 985.8881 1664.4333 51.7628 -261469.3345 30479.3198 65.4640 0.0000 13932.6263 -213957.3546 120.8310 -227889.9810 -213914.5437 120.5391 -57.9182 -19.2646 534763.2606 3.5699 3.5872 PRESSURE: 38800 -45.4993 53.0481 -77.6178 -14.3543 -227.072 -79.811 -70.1951 -133.268 -120.412 GPRESSURE: 38800 14.478 38.5154 -54.4918 -44.9532 -200.158 -108.158 -44.2168 -121.704 -93.7699 PRESSAVG: 38800 43.0004 51.429 -36.6307 -26.9618 -35.3107 30.121 -35.4709 -41.1655 -15.8549 GPRESSAVG: 38800 41.8768 46.361 -35.6393 -28.2839 -34.3006 38.4055 -33.552 -47.1387 -16.6505 TIMING: 38800 CPU: 101.549, 0.00253961/step Wall: 101.549, 0.00253961/step, 0.000141089 hours remaining, 206.007812 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: 38800 330.8078 1011.4384 1660.1630 44.5496 -261232.5951 30249.7429 68.2660 0.0000 13900.2648 -213967.3627 120.5503 -227867.6275 -213926.0123 120.4360 -130.9943 -93.1500 534930.1356 -2.7217 -3.0248 PRESSURE: 38840 93.7101 121.153 -124.823 102.687 78.469 5.39439 -95.0327 8.28081 39.0777 GPRESSURE: 38840 139.111 157.569 -121.89 95.8309 90.2306 -60.612 -98.531 -4.88929 89.8668 PRESSAVG: 38840 88.2733 82.7563 -77.1237 35.3772 -83.2843 -8.75185 -63.9411 -32.9021 -68.3717 GPRESSAVG: 38840 88.7971 91.9432 -76.5726 33.0863 -85.3122 -8.04373 -63.1727 -29.8541 -67.2353 TIMING: 38840 CPU: 101.651, 0.00255236/step Wall: 101.651, 0.00255236/step, 0.000113438 hours remaining, 206.007812 MB of memory in use. ENERGY: 38840 321.1374 1002.2258 1648.5055 44.8815 -261394.8923 30557.8896 67.9217 0.0000 13816.8229 -213935.5078 119.8267 -227752.3307 -213888.7928 120.1869 70.4189 106.4027 534537.6210 -21.1276 -21.2501 PRESSURE: 38880 -84.4611 192.02 -68.8749 199.132 -38.9026 121.517 -28.8899 107.726 -69.7143 GPRESSURE: 38880 -29.2504 177.769 -41.5277 202.868 -20.4857 66.6982 -46.6759 110.199 -32.4215 PRESSAVG: 38880 32.8306 100.948 -86.1925 98.3921 -22.1768 17.752 -40.0242 11.5101 47.7799 GPRESSAVG: 38880 31.4348 96.9014 -86.0989 101.534 -22.6699 13.548 -42.6436 11.3744 49.8732 TIMING: 38880 CPU: 101.754, 0.00255913/step Wall: 101.754, 0.00255913/step, 8.53044e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 38880 323.3345 988.5661 1661.0460 46.0290 -261096.0179 30281.9285 70.5899 0.0000 13811.7169 -213912.8069 119.7824 -227724.5238 -213869.5742 120.1265 -64.3593 -27.3859 535089.1532 19.4779 19.5460 PRESSURE: 38920 -22.9611 93.7863 -59.0502 121.934 -82.2077 -90.5815 -20.3887 -105.472 -42.9073 GPRESSURE: 38920 29.4968 9.60922 -105.894 137.233 -28.3484 -124.569 8.26405 -106.907 -36.9379 PRESSAVG: 38920 10.0812 106.958 -14.1045 124.389 -28.9857 69.6193 20.3276 55.905 14.6112 GPRESSAVG: 38920 8.86445 106.108 -17.5042 124.935 -28.91 73.4347 20.501 47.3019 15.0268 TIMING: 38920 CPU: 101.856, 0.00255184/step Wall: 101.856, 0.00255184/step, 5.67076e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 38920 325.9603 984.2420 1659.4827 46.8359 -261426.3163 30468.9391 69.6552 0.0000 13940.7702 -213930.4308 120.9016 -227871.2010 -213888.2163 120.4967 -49.3587 -11.9298 534864.2422 -1.4311 -1.6729 PRESSURE: 38960 51.5909 169.029 -16.2517 163.322 -80.4127 76.6335 63.8214 41.0463 188.101 GPRESSURE: 38960 82.1765 119.751 -50.9299 147.697 -36.1804 10.1204 63.8993 82.9372 226.34 PRESSAVG: 38960 -19.7231 96.6276 -14.2087 111.486 38.9979 49.1751 43.1722 18.949 -21.7743 GPRESSAVG: 38960 -19.8964 95.2941 -10.7371 110.863 40.2962 42.8785 38.5548 24.4549 -22.1518 TIMING: 38960 CPU: 101.958, 0.00255763/step Wall: 101.958, 0.00255763/step, 2.84181e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 38960 314.7932 1002.7218 1672.2770 49.9341 -261476.2433 30498.5298 72.1420 0.0000 13932.4392 -213933.4061 120.8293 -227865.8453 -213888.5027 120.6550 53.0930 90.7786 534525.0176 -0.8332 -0.5840 PRESSURE: 39000 -42.1883 139.066 -36.4747 67.7311 -107.993 53.6302 67.5078 7.1603 -166.773 GPRESSURE: 39000 7.34381 107.51 -26.0118 119.18 -74.3005 65.2945 62.5022 13.4168 -142.855 PRESSAVG: 39000 42.96 145.106 -38.5712 107.463 -8.82255 -29.892 52.9239 -63.9322 -51.7984 GPRESSAVG: 39000 42.7706 148.841 -46.0258 105.888 -7.59948 -24.6513 58.5485 -64.3807 -53.2779 TIMING: 39000 CPU: 102.061, 0.00258117/step Wall: 102.061, 0.00258117/step, 0 hours remaining, 206.007812 MB of memory in use. ENERGY: 39000 327.1896 1029.7122 1660.6321 46.9532 -261242.2162 30318.6438 68.3375 0.0000 13871.2352 -213919.5126 120.2985 -227790.7478 -213875.9242 120.4935 -105.6515 -69.9373 534707.9969 -5.8870 -6.0356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 124 TCL: Setting parameter langevinpistontemp to 124 TCL: Running for 600 steps PRESSURE: 39000 -42.2918 138.369 -36.0774 67.0348 -105.831 52.067 67.9051 5.59707 -169.808 GPRESSURE: 39000 7.35183 107.309 -25.9555 118.979 -74.3324 65.1261 62.5585 13.2484 -143.046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 39000 327.1896 1029.7122 1660.6321 46.9532 -261242.2150 30318.6439 68.3375 0.0000 13870.8113 -213919.9353 120.2949 -227790.7466 -213876.5113 120.2949 -105.9769 -70.0088 534707.9969 -105.9769 -70.0088 PRESSURE: 39040 82.9029 16.9251 -109.398 -68.6788 -108.105 26.3339 -6.27868 -68.2215 5.34928 GPRESSURE: 39040 127.44 10.9144 -91.1509 -84.5998 -95.5555 -19.3727 8.3618 -78.0954 65.9462 PRESSAVG: 39040 13.7994 69.6274 -34.6057 -12.4471 -53.0936 43.5914 77.8729 -33.0882 56.4749 GPRESSAVG: 39040 14.6572 67.7363 -27.2328 -9.27192 -51.716 40.0499 70.3194 -26.7006 54.3051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39040 CPU: 102.201, 0.00252614/step Wall: 102.201, 0.00252614/step, 0.000392955 hours remaining, 206.007812 MB of memory in use. ENERGY: 39040 319.1950 1012.1924 1672.6991 50.1562 -261159.9524 30354.6342 68.9664 0.0000 13811.4093 -213870.6997 119.7797 -227682.1090 -213826.1712 120.3179 -6.6175 32.6101 534878.9733 5.7269 5.7488 PRESSURE: 39080 33.6472 46.7685 60.9752 13.0113 -5.63682 25.8446 77.7754 -45.8185 -48.3405 GPRESSURE: 39080 72.1694 77.4353 122.493 -19.8637 63.4914 0.793983 101.574 -24.1439 -46.192 PRESSAVG: 39080 51.9526 99.3094 -38.9764 31.0392 20.8541 -15.076 21.6934 -101.362 -50.5003 GPRESSAVG: 39080 50.7289 96.5183 -41.5442 23.8545 18.7929 -10.9007 26.0396 -110.564 -47.4513 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39080 CPU: 102.303, 0.00253805/step Wall: 102.303, 0.00253805/step, 0.000366608 hours remaining, 206.007812 MB of memory in use. ENERGY: 39080 330.7873 1008.6785 1672.5054 51.8556 -261470.4830 30493.4219 71.8679 0.0000 13977.8608 -213863.5057 121.2233 -227841.3665 -213821.1339 120.8208 -6.7767 29.8229 534535.6499 7.4355 7.3568 PRESSURE: 39120 -88.1256 13.7347 -185.905 66.9041 -186.658 68.4624 -174.858 8.38058 -200.796 GPRESSURE: 39120 -28.641 -19.1919 -183.363 70.4251 -158.315 89.3711 -175.003 -0.398056 -168.633 PRESSAVG: 39120 -38.5245 16.1291 -95.7915 35.9676 31.4053 56.3436 -80.1306 -9.60527 -16.1626 GPRESSAVG: 39120 -36.6511 17.6189 -98.3466 37.8776 33.3166 56.9914 -79.6052 -7.11373 -20.3464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39120 CPU: 102.404, 0.00252775/step Wall: 102.404, 0.00252775/step, 0.000337034 hours remaining, 206.007812 MB of memory in use. ENERGY: 39120 335.6602 1014.6184 1657.8544 51.9661 -261146.0119 30244.2991 69.6152 0.0000 13899.5480 -213872.4504 120.5441 -227771.9984 -213831.1629 120.7486 -158.5268 -118.5297 535106.4821 -7.7606 -7.8936 PRESSURE: 39160 11.234 4.71639 9.19033 92.3762 96.4825 5.8829 38.1065 -35.7745 151.733 GPRESSURE: 39160 51.7147 134.782 2.16012 58.0238 129.769 -13.163 81.2596 -27.9051 192.057 PRESSAVG: 39160 164.907 43.6256 -64.3414 126.096 -5.78204 30.0673 -47.2467 -18.4196 -84.9478 GPRESSAVG: 39160 161.127 46.977 -52.3743 123.07 -4.56429 31.7979 -49.7891 -20.4081 -82.6673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39160 CPU: 102.505, 0.00253086/step Wall: 102.505, 0.00253086/step, 0.000309328 hours remaining, 206.007812 MB of memory in use. ENERGY: 39160 313.6945 1018.9571 1649.3095 49.3768 -261306.6946 30426.0750 74.7360 0.0000 13944.1308 -213830.4149 120.9307 -227774.5457 -213787.9083 121.0295 86.4833 124.5133 534493.3891 24.7259 24.6319 PRESSURE: 39200 -135.533 93.2977 -11.0068 154.591 -212.305 109.769 39.7487 68.3101 134.397 GPRESSURE: 39200 -87.8327 110.282 -17.4651 187.175 -167.204 68.9775 84.0395 45.273 148.345 PRESSAVG: 39200 -63.6069 77.4712 -50.2812 146.116 -90.8259 49.5061 -5.81805 10.7992 159.842 GPRESSAVG: 39200 -62.0168 77.3888 -56.5345 159.066 -93.6764 43.8669 0.253076 11.0919 160.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39200 CPU: 102.607, 0.00253434/step Wall: 102.607, 0.00253434/step, 0.000281593 hours remaining, 206.007812 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: 39200 334.3366 1002.4461 1653.2412 51.6497 -261097.8065 30224.2107 74.0689 0.0000 13945.1239 -213812.7293 120.9393 -227757.8533 -213768.1772 120.6807 -71.1469 -35.5639 534619.8159 1.8030 1.7511 PRESSURE: 39240 49.5056 82.0865 -76.4949 97.456 -24.1823 172.069 -59.1577 138.399 52.6297 GPRESSURE: 39240 85.5086 75.9391 -86.3197 119.689 34.7362 161.503 -50.5148 158.967 69.2849 PRESSAVG: 39240 42.9597 19.949 -54.326 63.7583 -63.7417 100.269 -18.0601 58.4231 21.9682 GPRESSAVG: 39240 42.655 15.0538 -50.9982 60.1392 -62.5681 92.6015 -20.2495 62.0016 20.5301 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39240 CPU: 102.709, 0.00255481/step Wall: 102.709, 0.00255481/step, 0.000255481 hours remaining, 206.007812 MB of memory in use. ENERGY: 39240 325.5718 987.4641 1661.6249 47.7734 -261199.9426 30418.7412 78.4381 0.0000 13898.4330 -213781.8961 120.5344 -227680.3290 -213741.6119 120.9063 25.9844 63.1766 534581.1519 0.3954 0.2056 PRESSURE: 39280 -153.416 -42.7818 -20.9555 -70.8496 -89.622 -58.5322 7.11384 -29.7506 -16.6218 GPRESSURE: 39280 -123.771 -64.0746 -3.14774 -100.872 -70.4641 -21.8518 -70.4416 24.0169 46.385 PRESSAVG: 39280 -72.0511 -21.8411 -20.1454 -25.3919 2.81694 17.8931 6.97033 14.5753 11.411 GPRESSAVG: 39280 -73.2855 -23.6401 -22.4602 -28.2356 0.215361 29.191 5.60923 15.2847 14.4914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39280 CPU: 102.81, 0.00253758/step Wall: 102.81, 0.00253758/step, 0.000225563 hours remaining, 206.007812 MB of memory in use. ENERGY: 39280 322.7848 1018.7185 1656.4471 51.7761 -261110.4936 30297.8987 80.0017 0.0000 13943.5003 -213739.3665 120.9253 -227682.8667 -213696.5942 121.0979 -86.5533 -49.2832 534739.3394 -19.2744 -19.5262 PRESSURE: 39320 -336.787 58.2585 -50.3576 54.2545 11.2351 -5.20018 -0.768945 37.7109 -74.1797 GPRESSURE: 39320 -268.748 40.1178 -73.7794 93.4643 77.1707 -44.7403 30.3838 103.296 -96.8092 PRESSAVG: 39320 -32.5693 82.9761 -4.29503 58.2965 27.3556 -17.8751 33.3243 25.9795 -14.9283 GPRESSAVG: 39320 -32.5901 85.7184 -9.37117 56.4491 29.474 -18.7778 36.0707 24.1525 -16.8168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39320 CPU: 102.912, 0.00253652/step Wall: 102.912, 0.00253652/step, 0.000197285 hours remaining, 206.007812 MB of memory in use. ENERGY: 39320 328.2246 1003.1647 1660.8378 49.8337 -261171.0952 30245.7680 74.2630 0.0000 14038.8500 -213770.1534 121.7522 -227809.0034 -213722.2430 121.3640 -133.2438 -96.1287 535255.0388 -6.7140 -6.6443 PRESSURE: 39360 75.5402 75.7301 -71.5912 88.3263 -95.4554 -6.14231 -4.52896 -26.707 -28.6569 GPRESSURE: 39360 124.7 137.835 -69.9586 89.9175 -84.8121 -32.9234 26.9592 -25.0096 25.7966 PRESSAVG: 39360 -94.6179 113.978 -72.2763 127.593 74.5956 -51.3259 -18.1692 -35.6844 5.72851 GPRESSAVG: 39360 -90.6108 111.053 -73.676 132.108 72.0045 -58.7764 -16.6399 -30.6822 3.99111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39360 CPU: 103.013, 0.00253124/step Wall: 103.013, 0.00253124/step, 0.000168749 hours remaining, 206.007812 MB of memory in use. ENERGY: 39360 327.4002 986.7011 1659.3037 53.5857 -261104.3823 30399.5474 68.4151 0.0000 13887.8779 -213721.5513 120.4429 -227609.4291 -213678.2064 121.2637 -16.1907 21.8949 535151.3995 -4.7646 -4.8717 PRESSURE: 39400 -65.3286 74.1775 -20.3548 36.1546 -35.7378 23.0225 83.9863 -82.0417 -72.3617 GPRESSURE: 39400 -13.7275 39.1628 11.2524 98.9743 14.0127 89.2738 67.182 -118.75 -57.3025 PRESSAVG: 39400 -94.991 75.3233 -66.8352 65.8924 68.8095 20.4169 22.2302 -44.9564 21.1101 GPRESSAVG: 39400 -96.3392 83.0984 -59.0628 59.353 69.7371 26.6223 20.032 -47.4888 21.6214 TIMING: 39400 CPU: 103.114, 0.00253498/step Wall: 103.114, 0.00253498/step, 0.000140832 hours remaining, 206.007812 MB of memory in use. ENERGY: 39400 330.5163 1011.8392 1670.3013 53.7604 -261268.0184 30476.8805 65.6182 0.0000 13965.2220 -213693.8804 121.1136 -227659.1024 -213647.9855 121.1184 -57.8094 -19.0058 534945.6655 -1.6905 -1.6602 PRESSURE: 39440 2.9268 24.7695 -71.6053 -48.5856 223.933 92.3312 -19.7329 -15.9881 -4.78762 GPRESSURE: 39440 18.4405 14.7151 -78.1726 -17.7946 246.176 72.4728 -4.54426 -6.74474 83.0703 PRESSAVG: 39440 60.5551 75.5925 -43.765 20.6842 -18.4367 36.1532 36.5547 -68.1267 -63.2582 GPRESSAVG: 39440 59.6386 69.8561 -45.1497 22.3233 -16.0969 36.9725 36.6726 -70.7317 -63.9417 TIMING: 39440 CPU: 103.216, 0.00253901/step Wall: 103.216, 0.00253901/step, 0.000112845 hours remaining, 206.007812 MB of memory in use. ENERGY: 39440 336.4648 995.0532 1657.6289 47.4395 -261415.0565 30613.8262 67.8679 0.0000 14023.0643 -213673.7117 121.6153 -227696.7760 -213627.4579 121.3763 74.0240 115.8956 534323.1315 -7.0466 -6.8000 PRESSURE: 39480 49.1034 -10.8354 -176.809 -85.4153 18.193 227.322 -96.7507 114.586 -33.9945 GPRESSURE: 39480 90.8761 -50.9352 -224.373 -105.799 61.6619 230.064 -42.8316 135.713 3.7806 PRESSAVG: 39480 0.689647 -22.3671 -151.575 -101.947 75.4719 175.899 -89.4293 56.9112 -41.0631 GPRESSAVG: 39480 -0.00847015 -22.8292 -152.509 -96.4537 74.9579 180.124 -92.9825 57.9053 -39.9158 TIMING: 39480 CPU: 103.318, 0.00254722/step Wall: 103.318, 0.00254722/step, 8.49073e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 39480 316.9714 1019.9409 1668.3350 51.0623 -261187.7435 30446.6483 71.9080 0.0000 13961.5401 -213651.3374 121.0817 -227612.8775 -213607.4091 121.8516 11.1006 52.1062 534815.8358 11.6995 11.6779 PRESSURE: 39520 -141.437 105.717 -69.1858 58.4177 231.599 32.5329 14.6346 -45.9822 95.2239 GPRESSURE: 39520 -63.1285 60.117 -109.178 113.438 266.69 36.5366 61.4993 -40.1026 91.5172 PRESSAVG: 39520 -31.26 89.4327 -81.8139 26.6847 129.157 31.2425 10.8825 -67.9682 -88.6563 GPRESSAVG: 39520 -29.5542 88.6986 -87.1226 23.3312 130.137 23.2249 15.1999 -67.0567 -90.4801 TIMING: 39520 CPU: 103.42, 0.00254484/step Wall: 103.42, 0.00254484/step, 5.6552e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 39520 328.8261 1006.7885 1661.2293 50.6734 -261300.5659 30487.8475 70.1551 0.0000 14008.5217 -213686.5242 121.4892 -227695.0459 -213642.8072 121.5619 61.7952 98.3596 534613.0795 3.0801 3.3677 PRESSURE: 39560 -315.728 69.0972 -111.719 65.1004 -144.17 -72.7772 -76.9599 -83.9653 11.7599 GPRESSURE: 39560 -249.786 61.5781 -145.756 65.3995 -96.4621 -68.9408 -117.339 -69.5859 9.83063 PRESSAVG: 39560 -44.2306 88.2313 -135.107 62.6009 -60.0195 20.8902 -68.8163 -27.0608 113.63 GPRESSAVG: 39560 -44.622 91.8022 -131.034 61.38 -61.2648 24.5009 -68.7179 -28.9662 115.198 TIMING: 39560 CPU: 103.521, 0.00254151/step Wall: 103.521, 0.00254151/step, 2.82391e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 39560 325.3620 1006.2026 1656.7517 53.0245 -261145.1395 30287.6669 72.6105 0.0000 14100.3095 -213643.2118 122.2852 -227743.5213 -213599.9216 121.6475 -149.3791 -112.1390 535616.3518 3.1265 3.1036 PRESSURE: 39600 -122.077 113.791 60.5786 148.021 -67.3204 -60.0582 56.2358 -64.7059 -6.63726 GPRESSURE: 39600 -52.0258 99.3699 44.5091 155.5 -49.0294 -73.5593 39.0475 -76.1396 23.3957 PRESSAVG: 39600 -78.2082 48.4985 -45.1581 63.2748 39.2017 10.1424 -39.9949 9.03893 53.3063 GPRESSAVG: 39600 -79.2684 44.2976 -49.0956 72.8641 39.9435 13.5919 -36.0183 3.81618 54.2219 TIMING: 39600 CPU: 103.623, 0.00253699/step Wall: 103.623, 0.00253699/step, 0 hours remaining, 206.007812 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: 39600 339.8617 1007.9821 1657.9860 46.9879 -261131.4837 30344.0897 78.6692 0.0000 14031.6811 -213624.2260 121.6900 -227655.9071 -213579.2910 121.8633 -65.3448 -25.8865 535323.6949 4.7666 4.9657 TCL: Setting parameter langevintemp to 125 TCL: Setting parameter langevinpistontemp to 125 TCL: Running for 600 steps PRESSURE: 39600 -122.928 115.145 62.6644 149.374 -64.3399 -59.2328 58.3214 -63.8802 -5.94641 GPRESSURE: 39600 -52.1146 99.3448 44.8024 155.475 -48.6774 -73.3422 39.3406 -75.9222 23.5059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39600 339.8617 1007.9821 1657.9860 46.9879 -261131.4844 30344.0897 78.6692 0.0000 14031.2558 -213624.6521 121.6863 -227655.9079 -213581.3310 121.6863 -64.4049 -25.7620 535323.6949 -64.4049 -25.7620 PRESSURE: 39640 -285.91 0.539696 -80.2804 69.8518 -90.9795 77.7596 -68.5585 33.663 23.9775 GPRESSURE: 39640 -240.453 18.119 -89.0112 -3.08196 -46.2073 84.2422 -67.0765 99.8144 53.8347 PRESSAVG: 39640 -122.898 60.4517 -26.433 107.432 6.8339 64.9746 -24.3195 40.3964 65.3915 GPRESSAVG: 39640 -121.235 59.8044 -27.1234 95.3999 3.45707 54.9433 -26.5066 41.3196 66.7912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39640 CPU: 103.731, 0.00255564/step Wall: 103.731, 0.00255564/step, 0.000397544 hours remaining, 206.007812 MB of memory in use. ENERGY: 39640 316.9381 1008.9724 1657.6033 49.7828 -260903.8467 30180.4652 76.6195 0.0000 14017.4294 -213596.0361 121.5664 -227613.4655 -213551.4538 121.8635 -117.6375 -77.6086 535376.8707 -16.8908 -16.9955 PRESSURE: 39680 18.9331 86.8794 -122.77 142.439 102.506 92.177 -132.875 25.9324 230.838 GPRESSURE: 39680 61.7957 48.0352 -71.0881 152.443 148.185 98.2429 -163.542 56.4633 259.631 PRESSAVG: 39680 -83.9655 80.2099 -83.4266 146.787 68.2503 14.4804 -71.982 -39.7387 77.6262 GPRESSAVG: 39680 -83.1326 83.0609 -75.5367 154.08 70.7058 22.0376 -76.629 -35.7632 74.108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39680 CPU: 103.832, 0.00254006/step Wall: 103.832, 0.00254006/step, 0.000366898 hours remaining, 206.007812 MB of memory in use. ENERGY: 39680 325.1299 1006.1771 1663.2708 49.8305 -261356.9778 30597.4168 73.7325 0.0000 14064.7973 -213576.6229 121.9772 -227641.4202 -213531.2247 121.8723 117.4255 156.5371 534499.0889 20.6370 20.5604 PRESSURE: 39720 -7.75019 -46.0205 40.78 -33.7519 61.423 166.73 94.337 91.7371 77.06 GPRESSURE: 39720 16.5758 -87.5198 17.3097 -34.969 107.85 190.902 86.0735 54.3454 124.92 PRESSAVG: 39720 -104.319 -10.4119 -99.0924 31.5535 30.4536 52.1597 -85.2026 -22.1263 83.4813 GPRESSAVG: 39720 -106.174 -13.9048 -101.996 30.7364 29.813 52.206 -80.231 -20.8907 86.043 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39720 CPU: 103.934, 0.0025477/step Wall: 103.934, 0.0025477/step, 0.000339694 hours remaining, 206.007812 MB of memory in use. ENERGY: 39720 334.0369 1009.1300 1663.3366 57.8286 -261328.1862 30587.0164 76.2997 0.0000 14060.5517 -213539.9864 121.9404 -227600.5380 -213496.1338 121.9518 43.5776 83.1151 534443.7713 3.2051 3.2272 PRESSURE: 39760 -176.013 -15.411 -54.084 -45.372 -107.437 148.098 43.6632 83.1164 18.2739 GPRESSURE: 39760 -154.454 39.5213 -86.5602 -65.035 -62.3159 163.876 66.6001 105.003 66.3943 PRESSAVG: 39760 -37.8297 -18.4242 -36.5344 -33.7179 75.6534 125.948 43.0606 55.9869 22.1005 GPRESSAVG: 39760 -40.3641 -21.5353 -29.3717 -37.667 77.6918 127.111 41.4797 54.5932 22.5828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39760 CPU: 104.036, 0.00254475/step Wall: 104.036, 0.00254475/step, 0.000311025 hours remaining, 206.007812 MB of memory in use. ENERGY: 39760 324.7381 1031.3029 1662.8654 56.6389 -260965.3148 30317.3366 72.2808 0.0000 13998.9181 -213501.2340 121.4059 -227500.1521 -213459.0157 122.0589 -88.3918 -50.1251 534788.8295 19.9747 19.9701 PRESSURE: 39800 -18.0532 65.3446 -1.97071 1.76904 260.034 -10.1656 93.0982 -57.6333 48.901 GPRESSURE: 39800 35.4379 86.6855 -36.3022 -26.7864 268.904 3.66792 148.75 -64.7786 116.539 PRESSAVG: 39800 -153.754 19.6292 -19.7745 -25.0803 37.7014 98.5194 83.6863 38.5883 57.5596 GPRESSAVG: 39800 -151.381 23.7646 -23.7032 -21.8258 37.3623 96.0444 82.0244 35.0846 57.1147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39800 CPU: 104.138, 0.00255701/step Wall: 104.138, 0.00255701/step, 0.000284113 hours remaining, 206.007812 MB of memory in use. ENERGY: 39800 318.4520 1007.7107 1670.8821 56.6129 -261314.9755 30545.1326 73.0274 0.0000 14119.6381 -213523.5198 122.4528 -227643.1579 -213482.8919 122.3729 96.9605 140.2937 534219.7905 -19.4975 -18.9681 PRESSURE: 39840 -198.945 91.3775 -48.0276 31.6501 -1.76579 12.3093 -5.90414 -11.6224 -160.225 GPRESSURE: 39840 -112.226 84.5509 -42.6842 51.6559 -1.62817 91.2394 6.65597 -13.9597 -141.781 PRESSAVG: 39840 -37.03 69.7425 -17.9894 9.19615 -0.0414313 31.6729 54.4978 2.80079 -2.12844 GPRESSAVG: 39840 -36.8841 70.4185 -19.3815 12.1354 0.127783 35.6059 51.8727 6.8446 -2.19499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39840 CPU: 104.24, 0.00254188/step Wall: 104.24, 0.00254188/step, 0.000254188 hours remaining, 206.007812 MB of memory in use. ENERGY: 39840 330.9698 1042.2103 1677.5744 47.5264 -261060.7948 30252.7245 74.0874 0.0000 14145.3597 -213490.3422 122.6759 -227635.7019 -213445.7767 122.3635 -120.3120 -85.2116 535355.3996 -13.0666 -12.9838 PRESSURE: 39880 54.067 128.708 -87.5587 49.4633 -128.716 -9.69137 -75.0829 -17.3409 -135.138 GPRESSURE: 39880 107.684 46.6787 -105.548 100.341 -98.2619 -11.3173 -56.1995 -33.4772 -93.5019 PRESSAVG: 39880 139.222 123.732 -53.7459 39.5304 -11.6983 -15.0106 -32.1865 -35.8305 -96.231 GPRESSAVG: 39880 142.186 130.665 -52.0198 39.0343 -15.5583 -11.9212 -30.4129 -37.7413 -94.9939 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39880 CPU: 104.342, 0.00253498/step Wall: 104.342, 0.00253498/step, 0.000225332 hours remaining, 206.007812 MB of memory in use. ENERGY: 39880 325.3727 1011.5202 1659.9167 53.1600 -261071.0580 30332.7789 76.7097 0.0000 14169.0132 -213442.5866 122.8810 -227611.5998 -213399.5568 122.6733 -69.9291 -28.0265 535076.8108 10.4310 10.5445 PRESSURE: 39920 -36.9403 97.1045 -151.038 89.6285 -153.54 -185.585 -140.922 -215.878 -131.948 GPRESSURE: 39920 6.30946 85.5944 -172.384 84.3393 -111.439 -165.531 -69.7921 -252.952 -99.931 PRESSAVG: 39920 -37.8815 79.4688 -134.764 42.3298 -11.0937 11.2179 -125.38 1.5834 22.6391 GPRESSAVG: 39920 -37.972 66.0186 -129.081 45.8783 -11.3567 3.37586 -129.283 5.42377 22.9271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39920 CPU: 104.444, 0.00255842/step Wall: 104.444, 0.00255842/step, 0.000198988 hours remaining, 206.007812 MB of memory in use. ENERGY: 39920 326.6559 1010.8479 1646.5056 51.9176 -260887.8002 30228.9569 70.5492 0.0000 14119.2436 -213433.1235 122.4494 -227552.3671 -213387.4212 122.5687 -107.4761 -68.3537 535206.3739 -8.7787 -8.8005 PRESSURE: 39960 -223.282 132.046 -130.366 139.879 8.22981 57.1798 -152.804 -59.9264 -103.057 GPRESSURE: 39960 -176.188 91.9751 -111.082 151.854 19.8929 99.6342 -158.067 -79.7136 -50.1502 PRESSAVG: 39960 15.2238 107.134 -84.6055 114.067 20.7518 -56.2095 -86.3907 -129.509 -14.3588 GPRESSAVG: 39960 17.0098 116.369 -95.6791 109.219 22.5852 -51.2283 -76.3318 -137.249 -17.8813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39960 CPU: 104.545, 0.0025359/step Wall: 104.545, 0.0025359/step, 0.00016906 hours remaining, 206.007812 MB of memory in use. ENERGY: 39960 330.5031 1030.6528 1661.2233 45.9914 -260910.8656 30259.9896 71.2340 0.0000 14093.0243 -213418.2470 122.2220 -227511.2713 -213374.8998 122.4335 -106.0366 -68.8151 535043.4847 7.2056 7.2379 PRESSURE: 40000 43.4983 112.499 -87.3014 146.608 56.2292 87.5603 -134.032 -67.7572 -61.7362 GPRESSURE: 40000 77.2501 109.41 -60.5877 162.833 100.875 140.656 -109.95 -93.3685 -25.1908 PRESSAVG: 40000 -35.8726 165.733 -90.9543 188.744 -78.8122 116.241 -123.197 -27.1288 63.6363 GPRESSAVG: 40000 -35.133 160.831 -87.2425 192.001 -80.1789 119.561 -125.791 -29.1031 64.9141 TIMING: 40000 CPU: 104.649, 0.00258399/step Wall: 104.649, 0.00258399/step, 0.000143555 hours remaining, 206.007812 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: 40000 334.6513 1009.9929 1661.6623 53.8862 -261194.1869 30461.0773 68.2437 0.0000 14172.7103 -213431.9630 122.9131 -227604.6733 -213387.7269 122.4493 12.6638 50.9780 534586.9732 -17.0162 -16.7992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40040 -175.925 42.2943 22.6864 54.9677 73.5195 25.615 -60.4642 -104.568 155.887 GPRESSURE: 40040 -169.143 43.4383 8.35245 52.4257 124.904 23.9423 -49.4401 -71.6951 215.139 PRESSAVG: 40040 -69.777 96.5832 -16.5688 123.307 76.9076 98.4694 -79.9242 -51.034 15.9896 GPRESSAVG: 40040 -76.468 98.6376 -17.7525 119.522 81.8048 89.2741 -77.4166 -41.6337 18.0709 TIMING: 40040 CPU: 104.798, 0.00374092/step Wall: 104.798, 0.00374092/step, 0.000166263 hours remaining, 206.007812 MB of memory in use. ENERGY: 40040 318.0792 1025.2206 1648.8808 43.5613 -261279.0269 30531.9243 70.2460 0.0000 14214.4919 -213426.6228 123.2754 -227641.1148 -213377.6788 122.5201 17.8272 56.9669 535115.0360 7.7067 7.8026 PRESSURE: 40080 -131.763 151.315 12.4709 113.289 -53.2184 32.6639 -8.21044 -29.5387 -139.898 GPRESSURE: 40080 -112.181 139.577 77.0894 63.2335 14.4845 119.658 -116.464 -62.7809 -119.132 PRESSAVG: 40080 -177.815 12.9343 -22.5535 -2.2764 83.8404 20.9326 -91.287 -72.7941 79.6843 GPRESSAVG: 40080 -175.481 12.4338 -17.807 -1.86742 83.161 26.6745 -97.5632 -80.8001 78.1451 TIMING: 40080 CPU: 104.9, 0.0025362/step Wall: 104.9, 0.0025362/step, 8.45401e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 40080 342.9148 1035.3449 1655.8814 55.2071 -260951.4697 30240.2449 71.4901 0.0000 14143.8220 -213406.5644 122.6626 -227550.3864 -213361.8809 122.7413 -108.2931 -72.2761 535611.6032 -4.7634 -4.7251 PRESSURE: 40120 -54.3594 -40.3514 -10.2929 -135.948 26.8557 154.983 72.1335 150.359 -150.153 GPRESSURE: 40120 -23.3596 -47.6507 -12.0319 -107.663 81.5921 85.5323 25.9034 149.971 -122.18 PRESSAVG: 40120 -69.0445 100.394 -34.6406 35.8868 29.5265 95.5297 -2.28695 69.8243 68.4804 GPRESSAVG: 40120 -64.1765 102.324 -42.8611 35.4822 27.1072 89.6264 2.40564 75.441 67.1206 TIMING: 40120 CPU: 105.001, 0.00254063/step Wall: 105.001, 0.00254063/step, 5.64585e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 40120 329.3634 1005.0400 1667.3661 50.4538 -261001.6777 30341.1865 70.2541 0.0000 14135.4753 -213402.5385 122.5902 -227538.0138 -213356.1229 122.7096 -59.2189 -21.3160 535588.9725 9.6541 10.0171 PRESSURE: 40160 -220.123 95.9232 -111.389 -19.725 -152.171 -40.7458 9.02341 -65.2238 -249.263 GPRESSURE: 40160 -154.82 79.9202 -121.186 22.277 -118.715 -56.0616 32.9108 -90.2259 -228.527 PRESSAVG: 40160 -36.8576 56.6532 -100.422 -59.4247 35.9751 12.2069 4.23527 -3.8608 -40.8892 GPRESSAVG: 40160 -35.0542 51.0167 -94.6851 -58.1223 38.0415 12.9691 -5.24742 -8.26923 -45.6232 TIMING: 40160 CPU: 105.103, 0.00254166/step Wall: 105.103, 0.00254166/step, 2.82407e-05 hours remaining, 206.007812 MB of memory in use. ENERGY: 40160 334.5366 1014.1491 1669.3542 56.6238 -260753.3150 30110.5323 74.4263 0.0000 14131.1216 -213362.5711 122.5524 -227493.6926 -213323.2884 122.7210 -207.1857 -167.3542 535540.7458 -13.9239 -14.2120 PRESSURE: 40200 -10.1366 56.8511 -155.409 -15.1819 10.3045 4.22132 -46.9276 -30.1979 83.0572 GPRESSURE: 40200 32.0699 26.7578 -157.116 36.2684 51.954 -86.0179 -36.7481 6.7157 122.279 PRESSAVG: 40200 24.7947 87.7027 -73.7244 6.6279 29.0886 -2.6588 48.9327 -33.5293 -45.0751 GPRESSAVG: 40200 24.8484 90.8202 -77.4598 11.0545 25.8271 -1.26926 54.512 -28.7554 -41.1879 TIMING: 40200 CPU: 105.205, 0.00253706/step Wall: 105.205, 0.00253706/step, 0 hours remaining, 206.007812 MB of memory in use. ENERGY: 40200 335.7134 1046.9659 1657.2798 48.1018 -261130.1337 30391.3410 76.9630 0.0000 14222.5073 -213351.2614 123.3450 -227573.7687 -213307.3671 122.8241 27.7417 68.7678 534560.6251 2.9360 3.1626 TCL: Setting parameter langevintemp to 126 TCL: Setting parameter langevinpistontemp to 126 TCL: Running for 600 steps PRESSURE: 40200 -8.37292 56.2894 -154.411 -15.7433 10.879 2.21839 -45.9288 -32.2008 83.0862 GPRESSURE: 40200 32.0687 26.5318 -156.997 36.0427 52.1258 -86.0611 -36.6289 6.6726 122.14 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 40200 335.7134 1046.9659 1657.2798 48.1018 -261130.1343 30391.3410 76.9630 0.0000 14222.0811 -213351.6883 123.3413 -227573.7693 -213307.9989 123.3413 28.5308 68.7781 534560.6251 28.5308 68.7781 LDB: ============= START OF LOAD BALANCING ============== 108.797 LDB: ============== END OF LOAD BALANCING =============== 108.797 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.799 PRESSURE: 40240 95.5806 170.551 54.9158 127.787 -21.3155 22.9955 76.1287 -15.2931 160.234 GPRESSURE: 40240 118.287 183.491 87.2212 83.6268 44.3987 -58.6458 0.84451 -0.178467 187.409 PRESSAVG: 40240 43.9358 70.2081 -125.267 9.75814 29.6146 52.5312 -59.0809 15.2745 -63.515 GPRESSAVG: 40240 37.0454 70.0123 -126.373 0.769643 33.1557 45.6135 -61.6602 15.4291 -60.559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40240 CPU: 105.314, 0.00260337/step Wall: 105.314, 0.00260337/step, 0.000404969 hours remaining, 208.312500 MB of memory in use. ENERGY: 40240 326.9393 982.6829 1662.6713 50.3256 -260977.8655 30404.8359 67.0797 0.0000 14095.2463 -213388.0845 122.2413 -227483.3308 -213342.1886 122.9040 78.1663 116.6983 534716.7771 3.3451 3.2140 PRESSURE: 40280 -37.1827 45.168 -73.0286 62.6826 -71.0838 72.4328 -46.2466 4.86377 -129.9 GPRESSURE: 40280 -24.3866 70.4504 -59.768 62.0799 4.55129 86.8488 -78.1803 9.38669 -106.523 PRESSAVG: 40280 -54.9023 138.634 -40.6239 137.097 24.1748 54.6139 -26.2836 0.7574 39.8249 GPRESSAVG: 40280 -52.4387 142.85 -46.7976 137.501 20.1613 57.5143 -23.7669 4.75566 40.9016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40280 CPU: 105.416, 0.00254808/step Wall: 105.416, 0.00254808/step, 0.000368056 hours remaining, 208.550781 MB of memory in use. ENERGY: 40280 332.6389 1025.5830 1664.3531 52.8961 -260899.2180 30243.3642 68.8670 0.0000 14121.4388 -213390.0769 122.4684 -227511.5157 -213346.8869 122.6914 -79.3888 -42.1194 535395.6606 3.0325 2.8747 PRESSURE: 40320 -25.9551 -25.3165 -65.6897 25.8098 70.7781 47.0772 0.617415 -9.28746 10.9873 GPRESSURE: 40320 -13.6746 7.67466 -28.1422 -31.8124 91.0176 -11.2549 -22.3016 -4.59648 95.1025 PRESSAVG: 40320 -21.126 140.995 -100.171 181.635 23.2233 31.4072 -56.3474 -37.7693 5.90194 GPRESSAVG: 40320 -22.1493 136.107 -87.5177 185.908 25.8351 30.5895 -59.7976 -37.0104 4.56623 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40320 CPU: 105.519, 0.00255503/step Wall: 105.519, 0.00255503/step, 0.000340671 hours remaining, 208.550781 MB of memory in use. ENERGY: 40320 336.7433 1019.7189 1663.1360 52.7955 -261114.8696 30457.1679 66.2673 0.0000 14103.9724 -213415.0683 122.3170 -227519.0407 -213369.4369 122.7095 18.6035 57.4818 535238.2523 2.6664 2.7507 LDB: ============= START OF LOAD BALANCING ============== 109.055 LDB: Largest compute 5841 load 0.017834 is 15.1% of average load 0.118051 LDB: Average compute 0.001329 is 1.1% of average load 0.118051 LDB: TIME 109.058 LOAD: AVG 0.118051 MAX 0.163712 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 109.059 LOAD: AVG 0.118051 MAX 0.163712 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 109.059 LOAD: AVG 0.118051 MAX 0.163712 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 109.061 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109.065 PRESSURE: 40360 16.2371 22.191 -65.6866 52.6261 -65.0266 84.6776 72.8414 66.0569 13.0145 GPRESSURE: 40360 37.0826 31.1012 -31.824 87.5037 -28.939 48.5791 64.6014 43.8226 73.525 PRESSAVG: 40360 77.3287 12.2708 -48.2539 57.7078 -54.5737 31.1146 52.9385 -3.10653 -19.7226 GPRESSAVG: 40360 78.4075 16.1279 -55.3703 51.4389 -53.617 32.5752 55.83 -13.3025 -21.388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40360 CPU: 105.632, 0.00283168/step Wall: 105.632, 0.00283168/step, 0.000346094 hours remaining, 208.031250 MB of memory in use. ENERGY: 40360 327.2986 1033.2393 1665.0094 53.9072 -260984.6625 30340.6616 75.0835 0.0000 14111.5105 -213377.9523 122.3823 -227489.4628 -213335.4659 122.7136 -11.9250 27.2229 535485.7024 1.0108 1.1341 PRESSURE: 40400 -14.6192 157.39 12.0372 57.7419 158.405 45.3468 142.176 32.2675 -182.163 GPRESSURE: 40400 22.2162 240.018 9.32327 10.4679 173.19 76.3797 76.2686 23.5884 -110.112 PRESSAVG: 40400 -78.4955 83.0146 -88.9295 53.7448 103.289 25.7373 51.1121 11.1347 -10.1817 GPRESSAVG: 40400 -77.8236 83.5084 -86.7035 55.2245 101.426 24.5263 50.102 13.2145 -8.99473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40400 CPU: 105.733, 0.0025388/step Wall: 105.733, 0.0025388/step, 0.000282089 hours remaining, 208.031250 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: 40400 320.6134 1035.3840 1661.2439 45.9367 -261096.4150 30406.9653 75.3666 0.0000 14159.7914 -213391.1137 122.8011 -227550.9051 -213346.7960 122.9874 -12.7925 28.4315 534990.2091 4.8704 4.8693 PRESSURE: 40440 -92.8703 4.2385 -24.9027 -109.652 -51.7801 76.6286 65.4528 38.9358 168.603 GPRESSURE: 40440 -32.8085 -25.3015 5.95802 -61.5399 -6.98137 80.2217 64.7502 17.311 177.19 PRESSAVG: 40440 -30.3718 77.219 -24.4889 -42.6843 -33.7051 67.9166 83.2096 45.5361 -21.4606 GPRESSAVG: 40440 -33.9624 77.724 -23.1646 -47.7528 -32.7776 72.0157 79.5202 44.1892 -18.2893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40440 CPU: 105.835, 0.00253915/step Wall: 105.835, 0.00253915/step, 0.000253915 hours remaining, 208.031250 MB of memory in use. ENERGY: 40440 353.4550 1002.5691 1659.8265 47.4123 -261076.6877 30425.3923 80.6369 0.0000 14119.1440 -213388.2516 122.4485 -227507.3956 -213342.7031 122.6836 7.9842 45.8002 534834.3179 -28.5125 -28.3431 PRESSURE: 40480 -97.8511 72.161 -36.6806 -46.2343 66.5914 34.8079 -13.5291 -4.38641 -25.9734 GPRESSURE: 40480 -76.1716 116.541 -26.7651 -37.2582 121.399 0.22857 -27.5988 -7.17945 8.13566 PRESSAVG: 40480 -23.7817 20.5572 -27.4837 -95.5044 33.164 36.9807 38.1433 -3.04343 33.2714 GPRESSAVG: 40480 -23.1548 18.4607 -28.7643 -86.4129 34.1608 32.1849 42.0901 -0.446714 31.0328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40480 CPU: 105.936, 0.00253711/step Wall: 105.936, 0.00253711/step, 0.000225521 hours remaining, 208.031250 MB of memory in use. ENERGY: 40480 327.7777 1014.6433 1668.2786 51.6824 -261034.2594 30363.1658 75.3248 0.0000 14136.4535 -213396.9333 122.5987 -227533.3869 -213353.1760 122.8644 -19.0777 17.7877 534993.8392 14.2179 14.0129 PRESSURE: 40520 -62.2707 204.282 -26.3656 88.634 67.3056 106.745 -81.2833 32.4156 -6.17709 GPRESSURE: 40520 -36.771 186.798 -16.8229 196.047 106.644 104.134 -29.3209 13.9901 52.1685 PRESSAVG: 40520 -88.6863 101.661 -27.8751 -22.5938 68.1817 56.1708 -47.4247 1.39779 -3.24826 GPRESSAVG: 40520 -87.1966 102.898 -33.7046 -22.9104 68.1601 58.6889 -42.5016 3.53729 -4.60488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40520 CPU: 106.038, 0.00254216/step Wall: 106.038, 0.00254216/step, 0.000197724 hours remaining, 208.031250 MB of memory in use. ENERGY: 40520 350.0910 1017.0615 1668.0741 49.0518 -261163.6910 30420.8525 74.1573 0.0000 14200.1624 -213384.2404 123.1512 -227584.4028 -213340.3955 122.8012 -0.3808 40.6804 535225.6985 -7.9176 -7.8805 PRESSURE: 40560 -182.382 62.7051 -44.0213 29.2394 -242.127 108.995 -140.984 4.58453 -124.42 GPRESSURE: 40560 -153.806 25.4367 -103.24 32.4969 -190.091 72.6413 -140.045 -26.1459 -87.6695 PRESSAVG: 40560 -0.521763 119.523 19.1264 51.0112 -54.8871 109.447 -64.3866 24.816 56.4654 GPRESSAVG: 40560 1.59394 118.939 23.6981 50.9633 -57.9366 110.404 -69.1237 27.3497 58.3298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40560 CPU: 106.14, 0.00255683/step Wall: 106.14, 0.00255683/step, 0.000170456 hours remaining, 208.289062 MB of memory in use. ENERGY: 40560 350.5016 994.7360 1653.3412 45.7072 -260974.3690 30248.8709 75.5347 0.0000 14218.7251 -213386.9523 123.3122 -227605.6774 -213342.4383 122.7942 -182.9763 -143.8555 535567.8051 0.3522 0.6624 PRESSURE: 40600 17.4928 86.8004 17.1224 106.094 -96.6969 30.0763 -86.4377 -63.9723 6.11961 GPRESSURE: 40600 84.2607 103.064 24.077 111.533 -76.5914 19.2089 -96.7903 -56.981 36.2225 PRESSAVG: 40600 78.4087 108.006 15.477 100.096 -4.59095 76.5484 -81.4159 -29.2671 -28.5 GPRESSAVG: 40600 79.2597 106.75 14.7696 101.646 -5.90075 71.8009 -79.2611 -32.0843 -28.5959 TIMING: 40600 CPU: 106.242, 0.00254661/step Wall: 106.242, 0.00254661/step, 0.000141478 hours remaining, 208.289062 MB of memory in use. ENERGY: 40600 328.0990 1030.3160 1657.1954 48.9072 -261062.6425 30364.5852 72.4303 0.0000 14151.2833 -213409.8260 122.7273 -227561.1094 -213362.5774 122.8120 -24.3615 14.6306 535512.5368 15.1059 14.9210 PRESSURE: 40640 -54.0906 -9.8891 -49.4947 67.2013 -57.4246 125.636 -170.401 74.1573 -197.125 GPRESSURE: 40640 -62.9102 17.609 -58.3091 18.2221 -5.30886 153.879 -201.032 51.7104 -122.489 PRESSAVG: 40640 68.1539 108.561 -41.6825 160.014 -99.2409 -9.14657 -159.586 -80.0076 -16.3173 GPRESSAVG: 40640 63.0543 109.93 -38.3563 152.646 -96.9522 -5.05983 -164.23 -80.8445 -12.999 TIMING: 40640 CPU: 106.344, 0.00254793/step Wall: 106.344, 0.00254793/step, 0.000113241 hours remaining, 208.289062 MB of memory in use. ENERGY: 40640 348.5334 1019.2945 1663.3109 51.8679 -260975.1349 30306.5631 71.8879 0.0000 14166.3094 -213347.3678 122.8576 -227513.6772 -213302.7598 122.7678 -102.8800 -63.5695 536237.0081 -15.8015 -15.6323 PRESSURE: 40680 -31.6258 139.257 -46.4761 189.553 -163.413 15.6967 -89.2249 -13.4019 -18.7994 GPRESSURE: 40680 37.0881 160.712 -69.6975 210.133 -123.957 43.7945 -84.4471 -70.4249 -8.86067 PRESSAVG: 40680 17.2712 89.8688 -33.6814 157.235 24.7076 17.1482 -123.303 -21.8659 12.4411 GPRESSAVG: 40680 17.1763 94.2032 -43.6627 158.252 27.9242 21.6735 -117.889 -21.8407 10.2851 TIMING: 40680 CPU: 106.446, 0.00254098/step Wall: 106.446, 0.00254098/step, 8.46993e-05 hours remaining, 208.289062 MB of memory in use. ENERGY: 40680 329.9859 1034.4104 1656.1436 45.2524 -261018.2779 30384.4959 73.2942 0.0000 14155.1945 -213339.5011 122.7612 -227494.6956 -213297.0110 123.3748 -71.2794 -31.9100 536181.7321 18.1400 18.4619 PRESSURE: 40720 -159.755 131.6 -142.369 212.821 -242.733 -70.3129 -144.907 -109.794 53.897 GPRESSURE: 40720 -125.2 84.0612 -120.218 209.32 -195.627 -23.3479 -178.443 -199.006 89.6043 PRESSAVG: 40720 8.33734 36.6343 -109.988 99.7865 -18.7858 -25.1373 -129.071 -62.3426 -75.0123 GPRESSAVG: 40720 10.6597 33.4948 -106.675 99.301 -17.1027 -24.2143 -129.124 -65.6301 -78.5795 TIMING: 40720 CPU: 106.548, 0.00254776/step Wall: 106.548, 0.00254776/step, 5.66169e-05 hours remaining, 208.289062 MB of memory in use. ENERGY: 40720 337.3602 999.7369 1662.2592 51.4254 -260916.5371 30330.6537 74.0139 0.0000 14152.4096 -213308.6782 122.7370 -227461.0879 -213265.2082 122.9760 -116.1969 -77.0742 535991.7233 -28.4869 -28.3408 PRESSURE: 40760 113.898 10.6026 -20.328 52.1988 -49.8326 174.142 11.4444 148.822 66.9156 GPRESSURE: 40760 188.573 76.2589 -14.0146 34.2391 20.1331 164.978 -87.8845 167.668 38.0482 PRESSAVG: 40760 61.9197 6.16645 -36.7013 80.1563 -4.8749 42.5169 -19.3818 11.9223 -37.7491 GPRESSAVG: 40760 63.2536 4.86894 -29.3789 83.7056 -8.07008 43.195 -25.1324 12.7172 -35.7571 TIMING: 40760 CPU: 106.65, 0.00254537/step Wall: 106.65, 0.00254537/step, 2.82819e-05 hours remaining, 208.289062 MB of memory in use. ENERGY: 40760 325.5855 1024.9017 1657.7844 46.3740 -261112.6676 30496.4610 73.5526 0.0000 14174.2758 -213313.7326 122.9267 -227488.0084 -213267.6714 123.2061 43.6605 82.2514 535107.3878 6.4319 6.4755 PRESSURE: 40800 108.078 6.93262 14.5606 -28.4748 -57.5747 -18.6704 51.4106 -29.8676 -94.762 GPRESSURE: 40800 112.065 -3.7014 -23.2557 -47.7279 19.5014 -6.86291 8.96434 -31.6341 -59.9841 PRESSAVG: 40800 32.0753 68.9517 -63.9575 66.9124 0.18433 52.1285 -28.8268 33.4567 -10.8943 GPRESSAVG: 40800 29.5318 68.9496 -67.1151 69.5197 0.946688 51.2005 -24.9116 36.2016 -8.6849 TIMING: 40800 CPU: 106.751, 0.00254418/step Wall: 106.751, 0.00254418/step, 0 hours remaining, 208.289062 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: 40800 329.9924 1001.8377 1663.1834 50.5931 -260820.2866 30301.5039 70.8306 0.0000 14147.1803 -213255.1652 122.6917 -227402.3455 -213208.6374 123.1339 -14.7528 23.8606 535160.4044 7.1218 7.2645 TCL: Setting parameter langevintemp to 127 TCL: Setting parameter langevinpistontemp to 127 TCL: Running for 600 steps PRESSURE: 40800 111.437 5.69949 14.6378 -29.7082 -59.5163 -17.9181 51.4878 -29.115 -92.2111 GPRESSURE: 40800 112.219 -3.70357 -23.3766 -47.7303 19.613 -6.83599 8.84342 -31.6069 -59.7243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40800 329.9924 1001.8377 1663.1834 50.5931 -260820.2860 30301.5041 70.8306 0.0000 14146.7542 -213255.5904 122.6880 -227402.3447 -213212.3784 122.6880 -13.4301 24.0360 535160.4044 -13.4301 24.0360 PRESSURE: 40840 -188.944 107.265 -139.103 9.34323 -114.05 210.537 -103.834 167.547 -161.591 GPRESSURE: 40840 -128.186 119.273 -118.538 33.2851 -109.894 206.961 -128.007 152.808 -121.228 PRESSAVG: 40840 -27.3153 61.7338 23.3962 -8.50352 -46.2742 125.382 52.4544 100.361 34.5653 GPRESSAVG: 40840 -25.3269 63.0589 24.6908 -14.1901 -50.5846 119.824 49.0794 101.105 37.2764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40840 CPU: 106.859, 0.00254374/step Wall: 106.859, 0.00254375/step, 0.000395694 hours remaining, 208.289062 MB of memory in use. ENERGY: 40840 325.5271 1034.5124 1665.8631 49.0393 -260735.8042 30149.3097 73.5758 0.0000 14227.6620 -213210.3148 123.3897 -227437.9768 -213167.2909 123.5924 -154.8619 -119.7695 535461.7103 -13.0081 -12.8784 PRESSURE: 40880 -235.301 144.913 -13.4274 -29.7671 -168.053 47.2939 43.654 -32.1547 -179.006 GPRESSURE: 40880 -185.988 173.778 -12.5053 -26.7596 -111.465 31.682 55.5984 21.5588 -169.608 PRESSAVG: 40880 -59.3057 30.568 -95.4582 -107.681 45.7232 108.171 -53.5841 46.1002 13.296 GPRESSAVG: 40880 -59.0718 28.5167 -100.422 -102.817 47.0668 109.732 -46.8611 45.756 12.1828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40880 CPU: 106.96, 0.00252845/step Wall: 106.96, 0.00252845/step, 0.000365221 hours remaining, 208.289062 MB of memory in use. ENERGY: 40880 344.6739 1034.8005 1646.6903 50.8644 -260667.1498 30023.0982 74.2895 0.0000 14278.2098 -213214.5232 123.8280 -227492.7329 -213170.2206 123.8011 -194.1200 -155.6871 535263.0252 -0.0955 0.0592 PRESSURE: 40920 -237.859 28.3862 -2.08048 -170.241 -201.362 36.6935 43.951 -69.2303 64.9199 GPRESSURE: 40920 -149.099 74.4638 -7.72146 -259.742 -155.284 33.0936 12.5909 -73.2008 41.6167 PRESSAVG: 40920 -28.8191 138.642 -9.29221 -53.1805 59.9668 47.4622 39.0771 -50.0917 16.651 GPRESSAVG: 40920 -32.1332 139.727 -7.74015 -55.5026 63.5009 47.9902 39.356 -44.7198 15.6452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40920 CPU: 107.061, 0.00253407/step Wall: 107.061, 0.00253407/step, 0.000337876 hours remaining, 208.289062 MB of memory in use. ENERGY: 40920 340.1491 1044.8101 1653.2934 48.0533 -260739.5851 30138.8249 77.6169 0.0000 14252.0118 -213184.8254 123.6008 -227436.8372 -213138.6933 123.4676 -124.7672 -87.5886 534703.6754 15.9329 15.6710 PRESSURE: 40960 -273.836 93.301 -177.333 -12.9368 137.056 -23.6763 -186.862 -98.0729 155.739 GPRESSURE: 40960 -265.064 53.9698 -151.279 -15.9281 201.392 -28.9243 -219.166 -55.2615 190.247 PRESSAVG: 40960 -136.098 100.212 -37.5899 -62.2362 34.9561 23.3246 -17.1602 -72.786 107.464 GPRESSAVG: 40960 -132.35 97.1982 -33.901 -59.7083 32.4516 18.2677 -21.8216 -72.5072 105.808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40960 CPU: 107.163, 0.00255686/step Wall: 107.163, 0.00255686/step, 0.000312505 hours remaining, 208.289062 MB of memory in use. ENERGY: 40960 329.6746 1035.3752 1666.5552 50.6490 -261064.9399 30412.6855 74.2819 0.0000 14347.1317 -213148.5867 124.4258 -227495.7185 -213106.8472 123.8127 6.3198 42.1914 534243.1006 2.1074 1.9697 PRESSURE: 41000 186.259 0.841451 -53.0548 -32.3909 -92.4269 -35.3947 -146.908 -62.7296 40.9372 GPRESSURE: 41000 225.506 66.1067 -65.4453 -19.4324 -26.533 -62.8927 -133.714 -13.3575 52.392 PRESSAVG: 41000 -78.6077 65.4604 -98.6741 2.31262 23.01 12.4331 -151.781 -29.5963 -7.83025 GPRESSAVG: 41000 -81.1338 62.9261 -100.093 5.57173 23.924 11.9679 -150.45 -28.7971 -6.31782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41000 CPU: 107.267, 0.002595/step Wall: 107.267, 0.002595/step, 0.000288333 hours remaining, 208.289062 MB of memory in use. ENERGY: 41000 310.1090 1040.0069 1669.7091 46.8178 -260800.8532 30272.2578 71.5410 0.0000 14234.4935 -213155.9181 123.4489 -227390.4115 -213110.1859 123.7498 44.9231 83.7883 534808.3449 -21.1426 -21.1759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41040 -89.2109 117.25 -15.2807 107.376 26.7697 67.7168 -129.855 62.5266 23.4818 GPRESSURE: 41040 -16.8416 159.416 -4.85129 103.904 41.1786 63.143 -86.5021 43.2108 45.7067 PRESSAVG: 41040 -38.6664 93.4547 -15.8217 64.2778 37.8099 15.912 -142.666 1.45875 91.2975 GPRESSAVG: 41040 -36.6003 100.417 -17.4962 52.9693 36.2202 26.2939 -146.402 -2.11699 89.9398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41040 CPU: 107.386, 0.00297368/step Wall: 107.386, 0.00297368/step, 0.000297368 hours remaining, 208.289062 MB of memory in use. ENERGY: 41040 312.8489 1032.8359 1663.8851 48.3282 -260776.1304 30249.4558 65.1373 0.0000 14276.6805 -213126.9587 123.8148 -227403.6392 -213082.6907 123.5691 -12.9865 23.3479 535129.5591 30.1470 29.8532 PRESSURE: 41080 58.341 -22.7512 12.3181 10.2877 -83.5891 203.021 -36.431 183.981 62.2389 GPRESSURE: 41080 74.7382 5.89569 51.2104 1.43051 -38.5256 148.015 -29.2657 229.577 114.345 PRESSAVG: 41080 -20.5206 76.3561 -20.137 86.9567 -89.0113 29.1637 -88.5572 19.6592 84.9907 GPRESSAVG: 41080 -23.2232 75.4308 -17.9501 90.7908 -84.6144 20.7541 -90.1309 20.0504 83.347 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41080 CPU: 107.488, 0.00253632/step Wall: 107.488, 0.00253633/step, 0.000225451 hours remaining, 208.289062 MB of memory in use. ENERGY: 41080 332.3118 1032.8869 1668.2275 50.8676 -261072.5077 30449.0715 69.4177 0.0000 14352.4002 -213117.3246 124.4715 -227469.7249 -213069.9170 123.8874 12.3303 50.1860 534937.7062 -8.1804 -8.1635 PRESSURE: 41120 -272.236 49.2194 23.3027 137.142 -252.018 -9.76504 -20.0443 -50.501 -94.3024 GPRESSURE: 41120 -221.503 34.3993 73.9008 189.936 -216.46 50.4011 -7.23025 -49.5837 -64.9338 PRESSAVG: 41120 -14.7726 50.9264 18.088 123.568 -44.8795 99.7231 -36.3342 67.5393 44.7519 GPRESSAVG: 41120 -15.397 45.365 19.7637 126.731 -50.5257 104.675 -36.2188 64.9607 50.8296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41120 CPU: 107.589, 0.00254297/step Wall: 107.589, 0.00254297/step, 0.000197787 hours remaining, 208.289062 MB of memory in use. ENERGY: 41120 330.1240 1046.7843 1652.8662 44.8615 -260685.0032 30115.4602 65.6484 0.0000 14333.8205 -213095.4381 124.3103 -227429.2586 -213051.4633 124.3817 -206.1853 -167.6322 535344.8874 -4.9667 -5.0310 PRESSURE: 41160 -41.9807 24.5538 -94.7444 120.826 43.167 -52.7115 -58.6317 -96.8821 140.779 GPRESSURE: 41160 11.1374 39.3899 -113.421 159.586 60.6438 -51.7589 -56.7964 -45.2089 194.655 PRESSAVG: 41160 -85.8351 -45.0975 -143.85 49.4063 -18.1995 26.0378 -146.552 -14.617 36.8038 GPRESSAVG: 41160 -85.0907 -42.296 -145.946 48.5546 -13.5874 29.0006 -146.283 -17.3241 31.8101 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41160 CPU: 107.692, 0.00255639/step Wall: 107.692, 0.00255639/step, 0.000170426 hours remaining, 208.300781 MB of memory in use. ENERGY: 41160 330.3721 1028.6175 1665.6457 45.8944 -260883.7417 30353.5737 81.5052 0.0000 14287.3066 -213090.8265 123.9069 -227378.1331 -213046.5960 124.0494 47.3218 88.8120 534516.6775 -22.4102 -22.2893 PRESSURE: 41200 -150.646 -39.0929 -96.789 7.19984 107.337 163.84 -43.3367 114.518 22.9086 GPRESSURE: 41200 -76.057 48.0616 -125.309 -0.785018 137.919 170.191 -1.88277 75.6731 45.8886 PRESSAVG: 41200 -54.3114 29.1125 -9.60197 96.6202 81.6685 88.5915 42.6504 36.5165 58.713 GPRESSAVG: 41200 -49.8474 30.3855 -11.4636 99.2105 76.2073 77.3058 46.3001 47.9856 60.3742 TIMING: 41200 CPU: 107.794, 0.00255431/step Wall: 107.794, 0.00255431/step, 0.000141906 hours remaining, 208.300781 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: 41200 310.0361 1017.4135 1662.8851 52.4955 -260689.4500 30217.6776 82.9726 0.0000 14258.5440 -213087.4256 123.6575 -227345.9696 -213042.8394 123.8448 -6.8002 35.9168 534970.7504 28.6900 28.9114 PRESSURE: 41240 -42.1932 85.4127 -46.7416 105.515 30.3209 -84.5596 21.0317 -147.496 -2.51288 GPRESSURE: 41240 -1.66295 41.587 -47.8993 91.8199 80.8115 -106.348 51.0478 -131.113 25.5454 PRESSAVG: 41240 -25.6572 21.406 -91.0384 57.8653 -49.6455 52.3651 -33.6649 -8.41873 59.0335 GPRESSAVG: 41240 -28.0483 18.7095 -94.6371 58.5503 -44.585 58.3233 -33.1139 -19.408 55.8214 TIMING: 41240 CPU: 107.896, 0.00255208/step Wall: 107.896, 0.00255208/step, 0.000113426 hours remaining, 208.300781 MB of memory in use. ENERGY: 41240 334.9528 1002.8728 1663.0766 51.8559 -260727.0358 30205.7984 76.1506 0.0000 14301.7282 -213090.6005 124.0320 -227392.3287 -213047.2065 123.8651 -4.7950 34.8980 534587.8478 -5.4231 -5.6040 PRESSURE: 41280 218.798 91.5503 -98.5417 44.0784 42.8108 128.115 -55.2635 74.1118 -12.1803 GPRESSURE: 41280 260.68 161.259 -97.0889 11.3313 50.9827 138.564 -61.7874 67.2335 50.8159 PRESSAVG: 41280 31.8167 80.4781 -60.2179 61.2871 -33.2322 57.2339 2.21432 2.96382 -2.62171 GPRESSAVG: 41280 31.1401 83.1513 -52.1517 55.3028 -35.7915 57.3775 -1.78831 5.05989 -0.118779 TIMING: 41280 CPU: 107.998, 0.00254212/step Wall: 107.998, 0.00254212/step, 8.47373e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 41280 339.7211 1040.7863 1664.0445 48.4450 -260963.3938 30399.3463 71.2753 0.0000 14317.0614 -213082.7139 124.1650 -227399.7753 -213039.9878 124.0300 83.1428 120.8261 534785.9602 -1.3457 -1.5901 PRESSURE: 41320 -140.926 160.438 -99.7029 151.036 -380.996 23.1958 -77.5625 -18.1299 -83.1801 GPRESSURE: 41320 -99.736 120.414 -110.355 205.744 -350.572 30.5701 -49.7012 9.82163 -41.5773 PRESSAVG: 41320 40.7209 104.368 -73.2593 76.7109 -34.2701 24.1668 -38.368 -22.85 12.3318 GPRESSAVG: 41320 41.4548 104.077 -76.705 80.9695 -33.0536 26.3846 -37.8139 -23.0694 10.1582 TIMING: 41320 CPU: 108.099, 0.002543/step Wall: 108.099, 0.002543/step, 5.65111e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 41320 340.7888 1030.2381 1657.8636 52.7174 -260519.8917 30033.1403 70.0111 0.0000 14245.8139 -213089.3185 123.5471 -227335.1325 -213044.8588 124.2418 -201.7008 -163.9619 535130.2757 6.2609 6.1865 PRESSURE: 41360 113.329 126.266 34.348 137.339 76.0237 -4.59421 52.0669 -29.2364 209.849 GPRESSURE: 41360 176.656 146.43 44.1854 138.681 96.4011 13.9383 77.0618 -5.55865 231.444 PRESSAVG: 41360 55.1609 60.0192 -59.1736 61.8259 -113.417 1.7073 -42.5932 -29.4779 73.3077 GPRESSAVG: 41360 54.9939 56.5183 -56.7804 59.508 -115.381 1.08785 -41.9735 -25.5254 75.3923 TIMING: 41360 CPU: 108.201, 0.00254387/step Wall: 108.201, 0.00254387/step, 2.82652e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 41360 325.6813 1027.2427 1656.5163 49.8583 -261075.8907 30490.6526 73.0339 0.0000 14331.1134 -213121.7922 124.2868 -227452.9056 -213076.2200 124.0309 133.0673 168.1672 534835.2830 5.0172 5.0018 PRESSURE: 41400 36.8099 107.01 19.9594 110.53 -312.17 -67.7138 57.341 -115.941 27.3026 GPRESSURE: 41400 152.929 112.716 -32.9497 139.623 -296.307 0.246067 10.2204 -80.309 8.62788 PRESSAVG: 41400 13.3356 135.304 3.64977 144.993 -22.4435 32.8682 21.8777 0.383372 8.23296 GPRESSAVG: 41400 13.0311 139.973 -0.507858 139.754 -21.0353 35.141 18.9386 -1.05278 7.18734 TIMING: 41400 CPU: 108.303, 0.00253598/step Wall: 108.303, 0.00253598/step, 0 hours remaining, 208.300781 MB of memory in use. ENERGY: 41400 334.2447 1023.5281 1660.4244 48.9620 -260955.1828 30293.3172 71.5855 0.0000 14395.9188 -213127.2021 124.8489 -227523.1209 -213083.7167 124.3975 -82.6858 -44.9169 534941.5813 -0.2916 -0.2723 TCL: Setting parameter langevintemp to 128 TCL: Setting parameter langevinpistontemp to 128 TCL: Running for 600 steps PRESSURE: 41400 36.5912 107.163 21.7637 110.683 -313.515 -66.5873 59.1455 -114.814 29.0657 GPRESSURE: 41400 152.814 112.868 -33.0698 139.774 -296.512 0.0306855 10.1005 -80.5242 8.34317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 41400 334.2447 1023.5281 1660.4244 48.9620 -260955.1823 30293.3172 71.5855 0.0000 14395.4921 -213127.6282 124.8452 -227523.1203 -213081.9043 124.8452 -82.6195 -45.1181 534941.5813 -82.6195 -45.1181 PRESSURE: 41440 102.746 63.8201 -95.4771 59.0773 -99.9355 126.966 -21.8604 23.9042 6.79984 GPRESSURE: 41440 136.154 82.4405 -112.638 50.4699 -52.7402 89.5533 54.3347 68.2869 39.1898 PRESSAVG: 41440 35.2967 75.3874 7.11719 72.4023 -67.6999 28.438 61.6341 -53.284 33.1783 GPRESSAVG: 41440 34.1327 70.2167 15.4825 75.6372 -68.2878 28.119 63.9339 -53.5194 34.4842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41440 CPU: 108.41, 0.0025383/step Wall: 108.41, 0.0025383/step, 0.000394847 hours remaining, 208.300781 MB of memory in use. ENERGY: 41440 329.0933 1017.5776 1661.5981 42.9299 -260730.3768 30275.3350 69.9461 0.0000 14239.7561 -213094.1406 123.4945 -227333.8967 -213050.2604 123.9021 3.2033 40.8679 534909.6020 0.2584 0.1097 PRESSURE: 41480 -73.9052 -50.0701 -110.385 -42.3042 -144.075 150.249 5.43114 43.5678 -98.8671 GPRESSURE: 41480 10.5734 -22.7829 -106.118 -56.7699 -158.061 120.294 26.1086 58.0229 -46.9933 PRESSAVG: 41480 -74.3502 24.661 -83.6054 32.2426 -2.82821 112.991 10.2422 8.37248 98.5618 GPRESSAVG: 41480 -71.5158 27.027 -88.7216 36.4433 -3.79714 107.812 12.7889 4.99898 97.6621 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41480 CPU: 108.511, 0.0025393/step Wall: 108.511, 0.0025393/step, 0.000366787 hours remaining, 208.300781 MB of memory in use. ENERGY: 41480 333.9462 1001.6418 1660.8365 59.1583 -260610.4706 30126.0987 75.9091 0.0000 14302.8587 -213050.0213 124.0418 -227352.8800 -213004.8725 124.1311 -105.6157 -64.8268 534890.1541 7.1278 7.4497 PRESSURE: 41520 -315.167 -30.9494 52.7449 -59.9093 11.9481 67.0564 137.863 3.19521 156.47 GPRESSURE: 41520 -228.37 -44.1969 48.955 -95.5246 22.8273 53.0225 146.759 -12.9518 172.595 PRESSAVG: 41520 -77.0405 6.12576 -34.1579 -5.94403 33.7652 73.6963 68.9792 -13.6364 34.1185 GPRESSAVG: 41520 -77.9971 8.43474 -31.1938 -11.1047 36.6066 72.7062 63.8694 -5.85569 31.3512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41520 CPU: 108.613, 0.00254585/step Wall: 108.613, 0.00254585/step, 0.000339447 hours remaining, 208.300781 MB of memory in use. ENERGY: 41520 336.0026 1007.8593 1665.8345 46.4852 -260685.3584 30179.7905 74.1260 0.0000 14354.0649 -213021.1955 124.4859 -227375.2604 -212978.1001 124.5677 -48.9161 -10.9827 535139.5788 -3.0523 -3.3465 PRESSURE: 41560 -173.096 30.4654 -104.487 -34.2573 -27.1502 17.4592 -46.6382 8.91781 -17.6488 GPRESSURE: 41560 -131.068 51.9728 -63.9773 -2.13322 -13.0172 16.5941 -37.3885 49.3885 50.275 PRESSAVG: 41560 -123.63 43.9358 -72.7189 -1.7333 98.5297 70.8854 1.60199 39.2054 68.5439 GPRESSAVG: 41560 -123.967 49.0033 -72.459 -3.25555 93.9278 72.6237 3.23437 36.9069 73.7161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41560 CPU: 108.715, 0.00254911/step Wall: 108.715, 0.00254911/step, 0.000311558 hours remaining, 208.300781 MB of memory in use. ENERGY: 41560 343.5559 988.8130 1658.4405 50.5242 -260701.6066 30153.5956 73.3389 0.0000 14412.5683 -213020.7702 124.9933 -227433.3384 -212973.4705 124.1869 -72.6316 -31.2700 535131.4570 14.4812 14.5588 PRESSURE: 41600 69.5461 -26.7189 58.8561 -89.295 -27.6897 67.9802 108.326 73.8932 -17.8634 GPRESSURE: 41600 104.52 -24.5585 6.32186 -131.432 -3.26545 84.6743 102.856 35.4245 39.1504 PRESSAVG: 41600 -56.9724 -11.6527 -72.3964 -83.6141 -24.7126 54.8724 -16.0868 48.7489 77.8528 GPRESSAVG: 41600 -56.5637 -9.94024 -75.8205 -82.4336 -25.3441 58.1233 -16.8826 48.3452 77.0573 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41600 CPU: 108.817, 0.00254357/step Wall: 108.817, 0.00254357/step, 0.000282619 hours remaining, 208.300781 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: 41600 323.7176 1016.2489 1664.0259 46.2477 -260869.8260 30416.3511 71.8032 0.0000 14350.1219 -212981.3097 124.4517 -227331.4316 -212937.7338 124.7121 7.9977 46.8017 535051.6261 -1.2774 -1.6168 PRESSURE: 41640 200.924 154.515 15.0061 122.682 6.12999 133.088 6.18364 124.509 195.727 GPRESSURE: 41640 213.422 134.408 25.3748 122.396 88.2066 165.553 12.9674 88.1617 212.223 PRESSAVG: 41640 61.4467 24.9664 -30.3201 -20.8115 -27.2482 102.22 -4.68691 101.449 -59.7746 GPRESSAVG: 41640 65.2157 23.3279 -30.2286 -17.4451 -25.6272 100.087 -3.27758 94.6159 -66.1827 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41640 CPU: 108.919, 0.00255912/step Wall: 108.919, 0.00255912/step, 0.000255912 hours remaining, 208.300781 MB of memory in use. ENERGY: 41640 309.8877 1044.1267 1671.9095 51.9040 -260911.2081 30456.2075 70.3641 0.0000 14380.9536 -212925.8552 124.7191 -227306.8088 -212881.1180 124.7962 134.2603 171.2839 534960.1722 -8.5254 -8.8648 PRESSURE: 41680 -55.5062 66.3996 -47.8865 34.8948 108.844 -6.35181 -88.7142 -35.1647 -9.43615 GPRESSURE: 41680 -31.744 80.2512 -46.6254 1.35127 161.768 32.2173 -84.4386 -99.7895 25.5555 PRESSAVG: 41680 54.4374 150.139 -29.0114 118.182 -26.1435 83.2975 -53.6215 67.2146 23.3334 GPRESSAVG: 41680 45.5796 150.102 -26.7656 116.876 -24.5037 85.7517 -56.5397 67.0415 29.3787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41680 CPU: 109.021, 0.00255115/step Wall: 109.021, 0.00255115/step, 0.000226769 hours remaining, 208.300781 MB of memory in use. ENERGY: 41680 337.0996 1031.0529 1665.3193 48.2069 -260760.3453 30278.6140 69.3882 0.0000 14392.7617 -212937.9027 124.8215 -227330.6644 -212894.0812 124.9471 14.6340 51.8598 534709.4910 17.2091 16.8182 PRESSURE: 41720 98.6493 151.093 35.2131 125.187 -23.5634 114.331 -24.3341 48.7251 54.9961 GPRESSURE: 41720 119.089 120.175 39.0013 126.677 19.1984 71.8376 -5.03451 153.975 98.0262 PRESSAVG: 41720 46.9477 101.978 26.5088 70.3248 -7.68301 19.2666 -29.977 -31.4546 -55.833 GPRESSAVG: 41720 49.5971 96.1863 27.2311 67.3477 -8.69583 19.4972 -28.2088 -29.4748 -56.7682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41720 CPU: 109.124, 0.002564/step Wall: 109.124, 0.002564/step, 0.000199422 hours remaining, 208.300781 MB of memory in use. ENERGY: 41720 333.7628 1040.5812 1662.4443 52.2209 -260905.5921 30414.6715 71.8843 0.0000 14393.6303 -212936.3968 124.8290 -227330.0271 -212893.3363 124.4761 43.3606 78.7711 534562.5368 -5.5228 -5.2890 PRESSURE: 41760 45.2942 -64.2078 -73.7014 -68.5409 -7.07334 20.1562 -96.7007 -54.5566 112.912 GPRESSURE: 41760 83.2787 -40.0083 -25.5872 -44.0636 32.6896 75.6866 -111.214 -98.7965 142.09 PRESSAVG: 41760 18.2642 143.574 6.78772 137.234 -14.815 5.10427 -46.2372 -70.8056 31.1901 GPRESSAVG: 41760 19.1533 144.713 13.2612 145.036 -14.1877 2.44117 -52.716 -61.2118 29.0751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41760 CPU: 109.226, 0.00256007/step Wall: 109.226, 0.00256007/step, 0.000170671 hours remaining, 208.300781 MB of memory in use. ENERGY: 41760 341.1096 1045.2364 1658.3454 46.0665 -260834.9382 30302.9090 73.1985 0.0000 14442.0536 -212926.0191 125.2490 -227368.0727 -212877.5586 124.8101 50.3778 86.0193 534650.1842 11.5464 11.3469 PRESSURE: 41800 -293.918 106.517 -98.209 115.019 0.945382 -19.9066 -74.6246 -76.2013 -93.9791 GPRESSURE: 41800 -207.836 117.019 -88.428 113.081 3.1283 -7.29554 -54.5775 -75.3608 -75.404 PRESSAVG: 41800 -83.9428 25.4803 -54.8105 26.7402 13.3974 76.1188 -56.7944 14.661 85.7971 GPRESSAVG: 41800 -85.2387 28.4183 -68.0444 18.8575 14.1936 77.8352 -40.3431 9.44865 87.0582 TIMING: 41800 CPU: 109.328, 0.00255377/step Wall: 109.328, 0.00255377/step, 0.000141876 hours remaining, 208.300781 MB of memory in use. ENERGY: 41800 310.0587 1026.3753 1656.9699 46.9238 -260419.0445 29974.3181 72.3757 0.0000 14442.3638 -212889.6591 125.2517 -227332.0230 -212843.2503 125.1560 -128.9840 -93.3706 535412.7569 5.0839 5.3377 PRESSURE: 41840 -47.2056 44.5654 -89.0578 80.8891 -202.334 70.5542 -45.0267 24.5802 59.091 GPRESSURE: 41840 -1.57521 62.9613 -104.963 99.3273 -149.352 37.3921 -41.3844 -15.1831 61.579 PRESSAVG: 41840 -4.90827 101.419 -84.557 120.994 14.0893 55.3324 -38.7278 5.0792 -8.49971 GPRESSAVG: 41840 0.847648 98.8861 -83.404 119.765 9.47876 54.6203 -47.9669 6.44522 -10.2078 TIMING: 41840 CPU: 109.431, 0.00255894/step Wall: 109.431, 0.00255895/step, 0.000113731 hours remaining, 208.300781 MB of memory in use. ENERGY: 41840 331.3596 1038.9991 1676.4731 54.5264 -260690.7030 30241.7507 70.8977 0.0000 14377.6888 -212899.0074 124.6908 -227276.6962 -212850.9822 124.7516 -63.4829 -29.7827 535104.7494 0.2271 0.0395 PRESSURE: 41880 -157.623 35.1824 47.114 76.4432 -119.261 -69.1882 80.3244 -95.4998 -217.457 GPRESSURE: 41880 -111.286 107.602 77.227 36.7389 -105.086 -78.1495 111.407 -99.9233 -164.014 PRESSAVG: 41880 -62.8875 42.3858 -103.603 82.0787 -47.8865 95.5628 -62.0651 56.7999 110.446 GPRESSAVG: 41880 -69.9736 42.17 -103.462 89.0625 -44.3513 96.1138 -56.789 54.6572 114.124 TIMING: 41880 CPU: 109.533, 0.00255329/step Wall: 109.533, 0.00255329/step, 8.51098e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 41880 324.7268 1039.4416 1666.2084 52.1192 -260563.1073 30052.0619 71.2370 0.0000 14502.4598 -212854.8526 125.7729 -227357.3124 -212810.2032 125.0210 -164.7805 -126.7952 535243.1444 -0.1094 -0.0670 PRESSURE: 41920 4.73954 120.454 -50.0731 164.401 77.9932 127.452 4.31104 107.928 187.06 GPRESSURE: 41920 75.3802 125.002 -75.1748 112.332 94.8762 129.9 2.21328 129.272 198.566 PRESSAVG: 41920 32.9131 119.744 -16.43 167.433 -61.0996 34.6178 15.6276 9.80918 39.3095 GPRESSAVG: 41920 35.604 119.335 -13.3049 162.389 -64.7231 36.6538 10.6408 7.30615 39.8134 TIMING: 41920 CPU: 109.635, 0.00254608/step Wall: 109.635, 0.00254608/step, 5.65795e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 41920 310.7582 1029.5116 1673.0443 43.5632 -260915.3720 30455.0874 73.5626 0.0000 14452.8433 -212877.0013 125.3426 -227329.8447 -212832.5688 125.4751 89.9310 122.9409 534552.5562 3.7076 3.5648 PRESSURE: 41960 70.1434 69.7268 -34.8024 121.325 -171.332 67.0074 29.0256 41.5586 -7.63854 GPRESSURE: 41960 115.868 71.3226 -35.4715 116.47 -147.054 43.2256 35.1571 53.5747 36.2874 PRESSAVG: 41960 50.7375 41.9567 -136.334 94.9195 -3.13878 36.3313 -62.9488 12.2736 -18.4788 GPRESSAVG: 41960 51.0472 44.3497 -145.566 93.946 -1.97393 36.7548 -57.0339 8.27968 -20.0146 TIMING: 41960 CPU: 109.737, 0.00255299/step Wall: 109.737, 0.00255299/step, 2.83666e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 41960 313.2064 1021.9899 1656.4552 53.7691 -260628.3265 30178.9015 74.8408 0.0000 14468.8186 -212860.3450 125.4811 -227329.1636 -212813.7762 125.3539 -36.2758 1.7003 535258.1607 9.7066 9.6862 PRESSURE: 42000 -42.5737 104.914 -115.78 124.182 33.4666 -11.4222 -115.834 -40.7445 88.0811 GPRESSURE: 42000 19.3266 113.347 -27.8357 128.992 57.5925 -6.27934 -196.26 -42.6765 127.673 PRESSAVG: 42000 4.58999 47.9995 -146.612 86.3918 -73.1343 39.7006 -111.625 14.2811 76.9529 GPRESSAVG: 42000 3.82953 44.0434 -132.536 93.9776 -70.5477 39.7874 -118.175 23.38 75.6713 TIMING: 42000 CPU: 109.84, 0.0025733/step Wall: 109.84, 0.0025733/step, 0 hours remaining, 208.300781 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: 42000 333.5171 1023.7592 1656.8829 51.8161 -260588.3508 30237.7661 66.9720 0.0000 14372.6990 -212844.9383 124.6475 -227217.6373 -212799.2666 125.3957 26.3247 68.1974 535013.3685 2.8029 2.9844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 129 TCL: Setting parameter langevinpistontemp to 129 TCL: Running for 600 steps PRESSURE: 42000 -38.9491 105.613 -116.815 124.881 33.934 -10.8635 -116.869 -40.186 91.0882 GPRESSURE: 42000 19.4572 113.074 -27.8975 128.718 57.5648 -6.03307 -196.322 -42.4304 128.233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 333.5171 1023.7592 1656.8829 51.8161 -260588.3512 30237.7661 66.9720 0.0000 14372.2647 -212845.3730 124.6437 -227217.6377 -212802.1043 124.6437 28.6910 68.4182 535013.3685 28.6910 68.4182 PRESSURE: 42040 -90.5496 0.656241 59.1907 14.5704 100.329 76.1422 0.950503 17.977 -12.246 GPRESSURE: 42040 -68.6169 -21.457 -38.9941 46.2767 149.008 12.5405 26.5274 6.52377 27.2141 PRESSAVG: 42040 -74.6653 123.512 25.4494 130.02 15.9923 41.6053 -16.3838 -0.900803 25.3694 GPRESSAVG: 42040 -73.8822 126.266 23.6422 125.926 13.2854 38.7103 -20.2654 -4.14772 26.7207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42040 CPU: 110.051, 0.0025423/step Wall: 110.051, 0.0025423/step, 0.00039547 hours remaining, 208.300781 MB of memory in use. ENERGY: 42040 331.5418 1022.3611 1646.7766 55.0815 -260572.0693 30129.6643 70.8038 0.0000 14483.7209 -212832.1195 125.6103 -227315.8404 -212787.2563 125.3406 -0.8221 35.8683 534918.7877 -11.1012 -11.2920 PRESSURE: 42080 227.372 108.103 100.998 152.307 370.16 8.19883 57.5004 -67.8608 165.779 GPRESSURE: 42080 260.565 90.5346 117.401 131.243 418.327 18.1714 110.859 -100.158 198.056 PRESSAVG: 42080 16.1268 27.619 10.7807 55.6337 37.0998 12.8215 -37.0916 -58.0409 -71.3015 GPRESSAVG: 42080 14.1479 27.2375 7.54136 53.8328 42.1931 9.51521 -35.3371 -54.7609 -73.3835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42080 CPU: 110.153, 0.00255282/step Wall: 110.153, 0.00255282/step, 0.00036874 hours remaining, 208.300781 MB of memory in use. ENERGY: 42080 310.4296 1053.7393 1654.2252 47.5005 -260938.8920 30579.5576 69.4849 0.0000 14360.4602 -212863.4947 124.5414 -227223.9549 -212819.5532 125.2659 254.4370 292.3161 534663.4717 -6.0250 -5.6808 PRESSURE: 42120 -94.0853 123.984 -4.87979 186.738 -66.2754 -29.0008 -16.1376 -90.9509 -130.353 GPRESSURE: 42120 -30.6771 83.5717 -62.3316 169.162 -59.2244 -8.67046 -17.5965 -101.292 -93.2364 PRESSAVG: 42120 -46.4581 110.057 7.06305 169.248 -3.89689 -27.8332 -17.7692 -94.3109 89.7542 GPRESSAVG: 42120 -46.3179 109.578 7.66035 172.816 -7.66506 -27.9225 -14.2559 -98.9664 93.6391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42120 CPU: 110.255, 0.00255567/step Wall: 110.255, 0.00255567/step, 0.000340756 hours remaining, 208.300781 MB of memory in use. ENERGY: 42120 305.3779 1044.0405 1673.8417 47.4738 -260520.9259 30083.0135 70.1192 0.0000 14476.2273 -212820.8321 125.5454 -227297.0593 -212778.1771 125.2634 -96.9047 -61.0460 535467.3081 13.1331 13.2187 PRESSURE: 42160 -3.85368 32.3045 24.4551 67.3767 163.517 12.606 20.582 -65.6679 18.0677 GPRESSURE: 42160 32.936 16.2372 -17.4558 80.6864 209.543 2.76651 80.8948 -53.6073 58.7292 PRESSAVG: 42160 -90.398 103.247 22.4545 147.528 39.4134 105.698 7.43029 38.3063 50.2351 GPRESSAVG: 42160 -88.7605 102.527 20.4951 146.739 39.6716 107.139 10.4881 37.8289 48.026 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42160 CPU: 110.357, 0.00254209/step Wall: 110.357, 0.00254209/step, 0.0003107 hours remaining, 208.300781 MB of memory in use. ENERGY: 42160 330.0364 1021.3708 1663.8284 49.9391 -260875.7131 30484.7666 74.6125 0.0000 14452.6720 -212798.4874 125.3411 -227251.1594 -212755.3846 125.5235 59.2435 100.4028 534902.6829 -0.2498 -0.3543 PRESSURE: 42200 -202.725 96.6497 -91.7879 100.533 180.294 110.392 -35.5652 16.05 -111.254 GPRESSURE: 42200 -157.316 113.075 -92.3775 102.344 226.057 67.6318 -38.7185 23.7008 -81.7646 PRESSAVG: 42200 -183.075 76.099 -30.4259 91.0874 155.024 72.1709 -4.70427 -15.7778 51.5991 GPRESSAVG: 42200 -183.181 76.2217 -27.4382 88.5588 152.749 77.1531 -10.1911 -19.9257 53.7958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42200 CPU: 110.459, 0.00255957/step Wall: 110.459, 0.00255957/step, 0.000284397 hours remaining, 208.300781 MB of memory in use. ENERGY: 42200 327.5984 1020.9887 1649.9489 53.0921 -260658.6621 30269.8613 71.1132 0.0000 14491.9286 -212774.1309 125.6815 -227266.0595 -212732.0689 125.7106 -44.5618 -4.3409 535519.3170 7.8495 7.7878 PRESSURE: 42240 88.2109 130.554 47.1616 102.21 -5.25565 87.9929 120.019 26.1727 49.6972 GPRESSURE: 42240 152.741 200.076 -0.65457 67.5242 18.1397 62.4644 130.653 -15.1968 77.2575 PRESSAVG: 42240 -34.1453 116.282 -45.5767 98.563 112.565 48.8462 31.5458 -22.4719 -56.1434 GPRESSAVG: 42240 -35.0723 120.116 -42.4727 103.512 112.532 47.4145 28.1599 -19.3313 -56.2189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42240 CPU: 110.561, 0.00254318/step Wall: 110.561, 0.00254318/step, 0.000254318 hours remaining, 208.300781 MB of memory in use. ENERGY: 42240 321.9721 1021.6363 1663.6513 52.4255 -260763.2480 30354.8052 76.3737 0.0000 14521.4923 -212750.8917 125.9379 -227272.3840 -212706.3350 126.2360 44.2175 82.7126 535259.1488 7.4254 7.0804 PRESSURE: 42280 -5.27695 128.618 -63.5565 118.955 -33.071 -41.6218 -54.7385 -57.7371 -112.936 GPRESSURE: 42280 24.1901 90.8964 -48.5732 138.316 -1.76076 -52.8307 -97.8245 -77.8866 -51.0351 PRESSAVG: 42280 -9.82496 146.963 -76.0694 126.618 7.34274 29.6755 -30.4108 -16.7141 -34.2769 GPRESSAVG: 42280 -9.45945 142.791 -79.3996 125.509 11.4627 24.7396 -27.7252 -16.3989 -39.3271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42280 CPU: 110.663, 0.00254715/step Wall: 110.663, 0.00254715/step, 0.000226413 hours remaining, 208.300781 MB of memory in use. ENERGY: 42280 334.0077 1002.2545 1672.7852 50.4832 -260483.5496 30154.0760 71.8294 0.0000 14455.6762 -212742.4374 125.3671 -227198.1136 -212697.9751 125.7641 -50.4278 -9.5352 535291.8410 -12.2530 -12.4413 PRESSURE: 42320 68.1219 157.646 -69.1778 141.911 -34.5403 94.611 -106.709 97.4489 -138.949 GPRESSURE: 42320 101.92 151.613 -58.1035 144.986 -26.2117 70.3507 -46.8769 80.9177 -64.096 PRESSAVG: 42320 42.8384 136.8 16.5378 132.693 -122.584 62.4917 -6.60925 62.7335 61.4792 GPRESSAVG: 42320 43.3196 143.474 17.6067 125.995 -125.949 68.3372 -8.03674 61.7589 64.9861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42320 CPU: 110.765, 0.0025532/step Wall: 110.765, 0.0025532/step, 0.000198582 hours remaining, 208.300781 MB of memory in use. ENERGY: 42320 320.0613 1038.3133 1670.9325 52.3263 -260552.8008 30126.7286 75.3860 0.0000 14526.0763 -212742.9766 125.9777 -227269.0529 -212694.0839 125.8227 -35.1226 3.8709 535273.2225 -6.0888 -5.8812 PRESSURE: 42360 104.886 259.639 8.95305 270.413 -172.23 -68.2282 6.16632 -62.0456 129.093 GPRESSURE: 42360 148.8 224.716 -0.221293 283.934 -145.533 -94.0886 15.9731 -65.7819 162.442 PRESSAVG: 42360 83.9763 169.697 -65.6542 162.574 -64.6109 -8.82547 -81.1664 -6.50753 25.8441 GPRESSAVG: 42360 86.7228 168.419 -69.1129 170.163 -63.2166 -14.4741 -72.9339 -3.83567 21.1048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42360 CPU: 110.867, 0.00254273/step Wall: 110.867, 0.00254273/step, 0.000169515 hours remaining, 208.300781 MB of memory in use. ENERGY: 42360 357.1796 1018.8503 1672.4012 48.9703 -260783.8982 30354.6560 75.2163 0.0000 14546.4614 -212710.1632 126.1545 -227256.6246 -212661.5020 125.9235 20.5830 55.2361 534851.9786 15.0698 14.8703 PRESSURE: 42400 -8.59753 115.517 -49.1881 165.437 2.15961 130.84 -54.9963 103.262 7.13271 GPRESSURE: 42400 25.5119 104.193 -93.2503 170.481 32.0409 75.0216 -86.1436 107.367 64.2654 PRESSAVG: 42400 51.6897 141.658 -47.1171 183.273 -38.8086 -29.9497 -56.0283 -35.0727 24.8205 GPRESSAVG: 42400 50.7451 141.834 -46.4012 181.727 -39.2147 -39.3356 -63.4446 -27.6947 26.9464 TIMING: 42400 CPU: 110.969, 0.00255306/step Wall: 110.969, 0.00255306/step, 0.000141837 hours remaining, 208.300781 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: 42400 333.9508 1019.3718 1663.6115 51.2495 -260789.2547 30378.4886 74.9187 0.0000 14585.4090 -212682.2548 126.4922 -227267.6638 -212637.8349 126.1177 0.2316 40.6061 534959.5892 12.5672 12.8256 PRESSURE: 42440 -128.447 135.065 -63.9354 191.526 -41.2498 -15.9713 -53.708 -66.1696 -46.7224 GPRESSURE: 42440 -81.365 113.602 -80.6914 204.567 12.4402 6.48097 -51.9958 -106.683 -28.9655 PRESSAVG: 42440 -11.775 53.7232 0.304683 114.411 13.2699 15.8289 12.4179 -24.5306 -94.2297 GPRESSAVG: 42440 -14.6087 49.8096 -1.42017 116.426 15.2361 35.6687 12.9715 -36.8355 -93.7541 TIMING: 42440 CPU: 111.072, 0.00256363/step Wall: 111.072, 0.00256363/step, 0.000113939 hours remaining, 208.300781 MB of memory in use. ENERGY: 42440 318.8526 1029.3388 1645.9049 53.3618 -260532.0520 30156.2593 71.5754 0.0000 14572.4608 -212684.2984 126.3799 -227256.7592 -212639.9168 126.0759 -72.1397 -32.6301 535059.6713 -30.9116 -31.0422 PRESSURE: 42480 -272.21 143.625 -125.589 169.282 39.8482 -77.338 -191.368 -114.768 -50.5308 GPRESSURE: 42480 -203.164 245.68 -58.2098 131.664 35.3619 -118.458 -178.191 -89.0251 12.9602 PRESSAVG: 42480 -32.7845 167.293 -59.9666 201.234 -33.5933 -0.237043 -92.6007 -49.6588 105.495 GPRESSAVG: 42480 -30.4761 171.948 -62.3213 200.089 -32.9304 -7.98381 -87.6414 -41.3866 102.655 TIMING: 42480 CPU: 111.173, 0.00254839/step Wall: 111.173, 0.0025484/step, 8.49465e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 42480 320.4258 1043.7426 1653.1884 53.8784 -260415.8250 30063.2529 71.0368 0.0000 14546.1163 -212664.1838 126.1515 -227210.3001 -212618.4048 126.4774 -94.2976 -51.6139 534631.9334 13.0392 13.0827 PRESSURE: 42520 -70.1544 86.7738 58.2943 115.966 -151.204 -2.27627 -26.706 0.527355 -47.6137 GPRESSURE: 42520 -40.263 86.8878 3.04359 127.099 -105.683 -19.8448 14.5657 30.4954 -7.70464 PRESSAVG: 42520 5.29967 90.2698 6.30965 115.867 18.7752 -25.0154 -74.4555 -43.1983 -1.47605 GPRESSAVG: 42520 6.00335 90.7431 7.46712 111.01 16.7408 -29.1325 -72.4155 -42.122 0.614147 TIMING: 42520 CPU: 111.275, 0.00253866/step Wall: 111.275, 0.00253866/step, 5.64147e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 42520 313.2420 1044.1657 1651.6374 52.2811 -260389.1796 30025.8317 72.9006 0.0000 14573.4035 -212655.7177 126.3881 -227229.1212 -212610.2029 126.3742 -89.6572 -51.2170 534725.2735 7.5330 7.7861 PRESSURE: 42560 26.9131 98.3821 81.7323 94.3107 228.292 26.7523 93.0451 54.0947 51.1697 GPRESSURE: 42560 94.0947 123 116.385 78.6262 234.467 35.7948 62.4781 30.1935 93.3431 PRESSAVG: 42560 -37.1419 82.7989 20.8086 99.1662 -30.1278 34.3092 -23.1785 57.1182 79.4506 GPRESSAVG: 42560 -37.5831 74.2964 25.1153 98.118 -30.7065 34.4867 -34.0268 56.5024 80.2537 TIMING: 42560 CPU: 111.377, 0.00254866/step Wall: 111.377, 0.00254866/step, 2.83185e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 42560 316.3831 1030.3626 1672.3105 45.9896 -260770.1209 30356.5479 74.1114 0.0000 14635.8733 -212638.5425 126.9299 -227274.4158 -212592.5003 126.3592 102.1248 140.6351 534411.1907 4.0603 3.9880 PRESSURE: 42600 -113.648 58.274 -17.0905 11.8107 -208.68 123.552 72.5656 122.066 -115.581 GPRESSURE: 42600 -86.8894 60.7769 35.4958 75.5075 -149.832 125.033 -64.8986 92.2737 -91.2559 PRESSAVG: 42600 55.7535 134.081 -28.4182 103.331 -36.2613 96.7295 35.0861 102.863 -20.6283 GPRESSAVG: 42600 56.8395 139.607 -31.4381 107.206 -36.3198 103.497 36.5123 98.7569 -20.995 TIMING: 42600 CPU: 111.478, 0.00253812/step Wall: 111.478, 0.00253812/step, 0 hours remaining, 208.300781 MB of memory in use. ENERGY: 42600 341.9052 1049.1327 1651.9249 51.7308 -260379.7445 30052.4818 76.8425 0.0000 14496.1596 -212659.5669 125.7182 -227155.7265 -212617.8263 126.3541 -145.9697 -109.3256 534786.6422 -0.3787 -0.1585 TCL: Setting parameter langevintemp to 130 TCL: Setting parameter langevinpistontemp to 130 TCL: Running for 600 steps PRESSURE: 42600 -116.623 59.617 -15.5226 13.1538 -209.461 123.224 74.1338 121.738 -114.467 GPRESSURE: 42600 -87.4603 60.9856 35.6157 75.7164 -150.806 124.828 -64.7785 92.0681 -90.8527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 42600 341.9052 1049.1327 1651.9249 51.7308 -260379.7443 30052.4819 76.8425 0.0000 14495.7175 -212660.0087 125.7144 -227155.7262 -212615.0422 125.7144 -146.8502 -109.7064 534786.6422 -146.8502 -109.7064 PRESSURE: 42640 -228.418 96.6885 84.5926 77.7045 -218.926 143.836 175.995 111.178 16.5185 GPRESSURE: 42640 -193.104 56.1127 17.6451 153.37 -194.731 116.037 176.468 80.0177 72.5681 PRESSAVG: 42640 -42.141 68.2651 33.255 38.4391 -65.1022 147.658 136.26 134.007 26.1678 GPRESSAVG: 42640 -40.44 66.838 38.6262 38.2092 -65.4387 146.913 135.444 135.027 25.6448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42640 CPU: 111.586, 0.00254599/step Wall: 111.586, 0.00254599/step, 0.000396042 hours remaining, 208.300781 MB of memory in use. ENERGY: 42640 330.0794 1072.5570 1651.7166 54.6168 -260396.6724 30065.1185 72.0893 0.0000 14519.6019 -212630.8929 125.9215 -227150.4948 -212586.0457 126.3984 -143.6087 -105.0890 535047.9103 -27.0251 -26.7446 PRESSURE: 42680 -84.2605 -38.2914 -7.22862 -80.4956 -43.5992 78.4582 39.9179 29.4849 213.388 GPRESSURE: 42680 -35.2585 -41.6228 -35.3618 -52.0194 -17.9601 70.9128 60.5895 26.8833 247.19 PRESSAVG: 42680 -82.2382 29.0597 0.333263 -4.32579 13.2551 82.8139 64.4635 35.46 76.8427 GPRESSAVG: 42680 -85.0785 28.2647 -7.20497 0.0093653 14.6783 75.596 65.1623 39.926 77.7795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42680 CPU: 111.688, 0.0025427/step Wall: 111.688, 0.0025427/step, 0.00036728 hours remaining, 208.300781 MB of memory in use. ENERGY: 42680 311.9136 1050.6924 1671.9190 48.6692 -260615.6052 30279.3050 68.6948 0.0000 14558.8955 -212625.5157 126.2623 -227184.4113 -212579.0119 126.4276 28.5094 64.6572 534539.3503 2.6199 2.4597 PRESSURE: 42720 18.5528 33.8672 22.7196 -6.84031 130.49 -59.2948 41.61 -118.58 133.316 GPRESSURE: 42720 15.7246 52.0032 -46.7677 7.26382 184.345 -25.3012 84.5117 -132.515 200.497 PRESSAVG: 42720 -117.617 26.257 -44.9931 -19.5108 13.1599 0.787835 -9.25817 -54.9515 98.8445 GPRESSAVG: 42720 -116.574 29.4616 -43.2016 -25.1972 10.4913 8.90577 -3.86766 -59.893 100.209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42720 CPU: 111.789, 0.00253875/step Wall: 111.789, 0.00253875/step, 0.0003385 hours remaining, 208.300781 MB of memory in use. ENERGY: 42720 316.7557 1046.1726 1675.6584 54.0488 -260691.4358 30264.3335 71.0331 0.0000 14632.6660 -212630.7677 126.9021 -227263.4337 -212583.9797 126.5833 94.1195 133.5225 534114.0066 -1.8710 -1.9579 PRESSURE: 42760 -116.958 67.7022 -52.2431 74.9 -72.5606 191.825 -58.718 138.656 12.8361 GPRESSURE: 42760 -65.6949 89.3138 -112.567 38.9053 -56.9512 171.7 -20.161 148.308 56.1125 PRESSAVG: 42760 0.111266 15.9413 2.02887 4.16192 9.77401 95.9574 7.82309 40.4522 72.4539 GPRESSAVG: 42760 0.809636 13.5226 -3.44985 3.2833 12.3231 96.2532 7.65948 38.7583 69.7615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42760 CPU: 111.891, 0.00254252/step Wall: 111.891, 0.00254252/step, 0.000310752 hours remaining, 208.300781 MB of memory in use. ENERGY: 42760 319.0098 1047.1780 1668.4641 51.3524 -260417.3197 30078.0467 70.2686 0.0000 14559.9497 -212623.0504 126.2714 -227183.0001 -212575.5423 126.5000 -58.8942 -22.1778 534472.3742 27.4464 27.6314 PRESSURE: 42800 -77.1711 122.877 17.1548 114.464 -215.692 88.7553 22.3092 10.6098 36.0071 GPRESSURE: 42800 -45.1519 118.619 61.8567 89.1851 -131.846 75.6516 -9.74787 19.3724 40.9061 PRESSAVG: 42800 -94.653 52.8488 -6.00094 55.1387 35.5504 44.448 -4.70097 -29.3306 49.8898 GPRESSAVG: 42800 -98.4883 49.4933 -5.2125 60.6212 35.5283 41.1294 -5.40579 -27.328 53.5748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42800 CPU: 111.992, 0.00253362/step Wall: 111.992, 0.00253362/step, 0.000281514 hours remaining, 208.300781 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: 42800 328.8161 1035.7906 1650.9128 47.0654 -260217.5949 29976.7570 70.9558 0.0000 14519.0186 -212588.2787 125.9165 -227107.2973 -212544.7944 126.2647 -85.6187 -45.3641 535130.5028 -3.0709 -3.1284 PRESSURE: 42840 -41.2743 98.4961 18.9093 93.5643 -205.688 74.6454 -7.98487 25.4012 81.1351 GPRESSURE: 42840 5.3644 99.9681 79.2984 137.998 -163.944 114.317 -9.17515 27.4434 98.136 PRESSAVG: 42840 -52.0124 50.0109 -40.7413 45.5984 -16.0525 93.0832 -48.4639 29.8352 52.4305 GPRESSAVG: 42840 -53.5393 50.962 -35.3129 44.5662 -14.62 86.2635 -49.3121 31.5792 52.2593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42840 CPU: 112.094, 0.00254699/step Wall: 112.094, 0.00254699/step, 0.000254699 hours remaining, 208.300781 MB of memory in use. ENERGY: 42840 326.4302 1008.1516 1661.9353 55.8816 -260324.3662 30032.7065 74.9118 0.0000 14606.9572 -212557.3920 126.6791 -227164.3492 -212513.6650 126.5625 -55.2757 -20.1477 534934.3484 -5.2115 -5.3000 PRESSURE: 42880 21.0875 71.2618 -145.701 30.4541 1.21229 -1.86743 -178.684 32.8607 108.192 GPRESSURE: 42880 36.452 98.8774 -106.104 17.6185 61.8326 -45.1623 -144.786 33.9944 149.031 PRESSAVG: 42880 3.37698 127.854 9.70418 103.051 -88.8772 6.94707 -22.6682 1.93358 89.8835 GPRESSAVG: 42880 4.62502 132.881 14.3421 102.207 -90.1334 13.0736 -24.3583 -0.65282 90.24 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42880 CPU: 112.196, 0.00255028/step Wall: 112.196, 0.00255028/step, 0.000226692 hours remaining, 208.300781 MB of memory in use. ENERGY: 42880 325.9263 1026.2670 1675.5162 54.9201 -260638.2150 30268.4105 73.4246 0.0000 14643.3911 -212570.3592 126.9951 -227213.7504 -212522.3278 127.0386 43.4972 82.4386 534610.6523 1.4611 1.5772 PRESSURE: 42920 -13.7861 -24.1528 -161.754 -48.9467 -26.9869 -162.704 -154.487 -119.948 24.8344 GPRESSURE: 42920 59.2282 -20.8814 -188.327 -26.036 -7.04342 -112.385 -75.89 -158.51 45.7407 PRESSAVG: 42920 2.1375 22.027 -90.0117 -12.3423 -64.7173 -63.0704 -105.69 -20.7844 42.5036 GPRESSAVG: 42920 5.30913 23.5309 -100.38 -17.8364 -65.1192 -63.1036 -95.6304 -21.6391 39.6453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42920 CPU: 112.298, 0.00253926/step Wall: 112.298, 0.00253926/step, 0.000197498 hours remaining, 208.300781 MB of memory in use. ENERGY: 42920 322.9842 1042.3387 1663.1149 50.6098 -260488.3783 30193.9189 67.2096 0.0000 14618.9060 -212529.2964 126.7827 -227148.2024 -212482.2055 126.5560 -5.3129 32.6418 534970.6315 -6.6920 -6.7216 PRESSURE: 42960 -167.998 27.8291 -102.98 31.5031 -168.794 114.136 -30.3351 129.884 -108.193 GPRESSURE: 42960 -160.543 -11.548 -124.636 48.2602 -123.098 144.448 -27.4171 164.311 -52.6559 PRESSAVG: 42960 -45.3877 60.1475 -74.7265 37.9262 34.7284 100.704 -40.504 126.382 33.2724 GPRESSAVG: 42960 -46.3927 52.4639 -66.127 47.0653 35.0025 103.454 -45.3686 129.188 33.8533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42960 CPU: 112.4, 0.00255279/step Wall: 112.4, 0.00255279/step, 0.000170186 hours remaining, 208.300781 MB of memory in use. ENERGY: 42960 320.3282 1008.5173 1673.2416 50.2808 -260255.3848 30037.0458 73.8215 0.0000 14618.8558 -212473.2940 126.7823 -227092.1497 -212430.8722 126.9283 -148.3285 -112.0991 535328.1295 7.5377 7.4877 PRESSURE: 43000 60.7395 12.5678 -215.002 133.372 96.5873 7.72426 -109.741 44.7425 280.911 GPRESSURE: 43000 103.219 4.23826 -199.415 125.981 129.48 -43.9249 -119.676 -8.28763 318.556 PRESSAVG: 43000 -105.999 45.1147 -168.072 110.572 -34.3967 6.47375 -68.1175 35.2801 179.331 GPRESSAVG: 43000 -106.762 53.1999 -175.223 101.593 -31.5148 1.20965 -68.768 32.5235 177.052 TIMING: 43000 CPU: 112.504, 0.00258993/step Wall: 112.504, 0.00258993/step, 0.000143885 hours remaining, 208.300781 MB of memory in use. ENERGY: 43000 325.7004 1007.0488 1667.0447 51.6364 -260668.6842 30425.4505 77.8980 0.0000 14664.0377 -212449.8678 127.1741 -227113.9054 -212406.9049 127.3823 146.0793 183.7514 534657.2250 12.9783 12.9253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43040 194.123 -97.863 -3.20076 45.3671 -49.9705 -15.0664 109.887 9.22304 250.062 GPRESSURE: 43040 211.776 -136.397 -33.5905 60.6427 -25.0445 -3.42402 151.317 -5.9528 313.55 PRESSAVG: 43040 26.2548 -3.04111 -76.1934 141.209 -95.1217 -2.11643 38.6326 27.095 56.3845 GPRESSAVG: 43040 23.408 -7.93596 -77.1105 148.603 -93.7584 2.15507 43.5198 28.0564 57.9853 TIMING: 43040 CPU: 112.64, 0.00341746/step Wall: 112.64, 0.00341745/step, 0.000151887 hours remaining, 208.300781 MB of memory in use. ENERGY: 43040 333.8499 1043.1740 1651.0202 47.4604 -260667.6341 30373.9155 73.8652 0.0000 14690.9486 -212453.4001 127.4075 -227144.3488 -212408.4533 127.3855 131.4046 166.7605 534629.4620 -4.1608 -4.1217 PRESSURE: 43080 -216.646 55.8524 -114.685 189.622 -65.5 -23.6086 -77.3685 -19.0142 14.9171 GPRESSURE: 43080 -162.805 74.5216 -106.716 194.49 -54.7683 -56.9612 -56.6149 -38.2 63.4853 PRESSAVG: 43080 -83.936 57.2101 -58.4172 188.632 -2.65638 -68.198 13.4069 -50.6873 90.6989 GPRESSAVG: 43080 -81.416 58.738 -56.0687 178.085 -4.57915 -71.9781 13.4202 -57.3091 89.9735 TIMING: 43080 CPU: 112.743, 0.00255496/step Wall: 112.743, 0.00255497/step, 8.51655e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 43080 332.9718 1047.1368 1656.5751 46.8302 -260251.8555 30057.8146 68.5447 0.0000 14601.5340 -212440.4484 126.6321 -227041.9824 -212390.6162 127.1502 -89.0762 -51.3626 535099.0856 1.3688 1.3261 PRESSURE: 43120 -360.315 8.82106 -7.09308 83.8233 -195.421 58.394 -26.8742 28.665 -331.724 GPRESSURE: 43120 -350.289 -13.7312 34.3911 90.6532 -161.077 23.8074 -91.4226 120.921 -262.085 PRESSAVG: 43120 -32.244 -8.13256 2.41656 102.975 50.9498 32.3919 0.497468 20.0938 58.6885 GPRESSAVG: 43120 -32.7567 -10.7322 8.65006 112.542 53.5274 32.8814 -7.53983 27.4386 56.5672 TIMING: 43120 CPU: 112.844, 0.00254783/step Wall: 112.844, 0.00254783/step, 5.66185e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 43120 321.5346 1050.9142 1655.7084 48.5374 -260131.0725 29846.2132 68.9398 0.0000 14701.9879 -212437.2371 127.5033 -227139.2250 -212391.7791 126.7533 -295.8201 -257.8170 535392.1418 25.7981 25.7793 PRESSURE: 43160 -150.659 -21.0339 65.7338 -33.6344 -19.0091 46.8369 14.9943 -9.51067 -138.463 GPRESSURE: 43160 -139.037 -30.6017 9.73689 -39.2844 8.17796 117.938 14.2122 -16.511 -53.5994 PRESSAVG: 43160 -31.7228 49.1987 9.33156 75.0366 15.5533 47.8288 -18.9813 -8.30954 -7.30045 GPRESSAVG: 43160 -29.5591 47.5886 5.5538 70.9116 9.44168 41.7876 -13.5803 0.488555 -3.11699 TIMING: 43160 CPU: 112.946, 0.00254084/step Wall: 112.946, 0.00254084/step, 2.82316e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 43160 330.5625 1010.6796 1667.2612 54.2091 -260357.1011 30123.5839 67.7895 0.0000 14710.0602 -212392.9553 127.5733 -227103.0154 -212349.0311 127.6207 -102.7103 -61.4861 535144.5783 -7.8233 -7.7448 PRESSURE: 43200 14.551 59.9552 -20.0506 -41.8654 44.9052 -162.064 -101.737 -212.899 104.5 GPRESSURE: 43200 82.3022 124.962 -26.4011 -84.2645 57.109 -171.775 -141.122 -203.975 126.502 PRESSAVG: 43200 -78.7173 58.0673 33.2853 2.84842 101.053 -43.4872 -33.7658 -89.254 -7.48173 GPRESSAVG: 43200 -76.7571 62.0035 28.4108 2.56495 103.545 -36.7381 -37.3201 -92.6629 -13.0793 TIMING: 43200 CPU: 113.048, 0.00254333/step Wall: 113.048, 0.00254333/step, 0 hours remaining, 208.300781 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: 43200 327.4266 1048.3245 1655.0203 49.0201 -260493.9257 30259.9786 67.7260 0.0000 14718.2784 -212368.1513 127.6445 -227086.4297 -212323.1522 127.3723 54.6520 88.6378 534676.8848 4.9514 4.5696 TCL: Setting parameter langevintemp to 131 TCL: Setting parameter langevinpistontemp to 131 TCL: Running for 600 steps PRESSURE: 43200 16.515 61.2682 -21.2767 -40.5525 48.2937 -159.354 -102.963 -210.189 103.764 GPRESSURE: 43200 82.6033 125.165 -26.4571 -84.0619 57.1571 -171.358 -141.177 -203.557 126.462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43200 327.4266 1048.3245 1655.0203 49.0201 -260493.9252 30259.9786 67.7260 0.0000 14717.8322 -212368.5970 127.6407 -227086.4292 -212324.1422 127.6407 56.1910 88.7408 534676.8848 56.1910 88.7408 PRESSURE: 43240 -93.4486 238.404 37.2269 138.309 -112.307 -64.0585 -43.109 -74.1044 150.268 GPRESSURE: 43240 -63.9167 243.914 37.606 120.178 -93.4256 -65.1208 -71.3847 -109.181 225.176 PRESSAVG: 43240 -5.77643 131.349 6.3836 18.6498 -62.9299 -41.2069 -75.7698 -72.734 22.2669 GPRESSAVG: 43240 -9.03941 133.527 8.34324 23.1357 -65.3489 -39.1995 -72.9488 -77.5954 28.171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43240 CPU: 113.156, 0.00255134/step Wall: 113.156, 0.00255134/step, 0.000396874 hours remaining, 208.300781 MB of memory in use. ENERGY: 43240 319.8280 1017.9723 1666.8404 55.0767 -260391.8363 30170.6806 70.9089 0.0000 14694.5633 -212395.9661 127.4389 -227090.5294 -212349.6446 127.4538 -18.4959 22.6111 534688.5968 -15.4798 -15.4058 PRESSURE: 43280 -92.4102 4.19566 4.77248 -65.5855 -119.287 17.5434 -28.2339 8.57569 328.221 GPRESSURE: 43280 -39.4195 -31.1678 9.3599 -51.4883 -53.3245 71.0124 -112.351 -15.4042 326.894 PRESSAVG: 43280 -83.0714 106.033 3.63762 26.0795 -31.3208 -35.5321 -49.4972 -45.3805 140.017 GPRESSAVG: 43280 -81.8333 106.261 10.1758 23.9767 -30.8833 -35.6539 -56.3479 -47.259 137.483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43280 CPU: 113.257, 0.0025449/step Wall: 113.257, 0.0025449/step, 0.000367597 hours remaining, 208.300781 MB of memory in use. ENERGY: 43280 328.3545 1023.5075 1652.4158 43.4221 -260455.8748 30283.7411 74.9121 0.0000 14659.3218 -212390.1999 127.1332 -227049.5217 -212347.9642 127.5464 38.8411 78.0501 534352.1554 8.5416 8.2556 PRESSURE: 43320 -33.6666 96.9209 -108.329 37.1339 57.9375 -30.3738 -181.499 -36.0348 82.2848 GPRESSURE: 43320 5.50663 100.594 -80.5949 -17.3238 80.0237 -66.3936 -170.088 -19.6648 145.079 PRESSAVG: 43320 -126.941 67.415 18.7523 3.51723 -22.0129 10.9989 -34.9866 7.20689 161.685 GPRESSAVG: 43320 -125.938 67.1245 21.9248 2.51242 -20.8199 6.87124 -37.0387 9.60925 158.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43320 CPU: 113.359, 0.00253487/step Wall: 113.359, 0.00253487/step, 0.000337983 hours remaining, 208.300781 MB of memory in use. ENERGY: 43320 332.1752 1014.9841 1663.1739 46.8646 -260470.7716 30282.7346 73.4924 0.0000 14662.3106 -212395.0362 127.1592 -227057.3469 -212349.0111 127.3745 35.5186 76.8697 534326.7295 4.2438 4.0756 PRESSURE: 43360 -242.838 9.98523 -65.6299 -14.4645 -122.362 -2.20305 -137.563 -0.0332928 -50.1222 GPRESSURE: 43360 -209.285 -4.81827 -87.8598 14.191 -79.1129 4.67655 -87.1633 40.9935 -18.0671 PRESSAVG: 43360 -142.076 38.8383 -46.0049 -11.1541 31.2391 -29.9503 -113.059 -33.1598 111.671 GPRESSAVG: 43360 -144.026 26.9049 -50.4778 -9.55965 29.9955 -32.1474 -103.798 -27.4846 113.866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43360 CPU: 113.461, 0.00254762/step Wall: 113.461, 0.00254762/step, 0.000311376 hours remaining, 208.300781 MB of memory in use. ENERGY: 43360 326.5225 1016.7520 1665.5202 51.2998 -260204.4951 30007.1748 70.3621 0.0000 14719.0914 -212347.7723 127.6516 -227066.8637 -212300.9235 127.7334 -138.4409 -102.1549 534958.7689 0.2777 -0.0548 PRESSURE: 43400 -154.875 86.1198 -41.2495 127.603 114.32 -21.3605 -30.8038 19.8686 27.5089 GPRESSURE: 43400 -126.41 8.03623 -33.9308 191.941 135.774 -66.7007 -30.8331 5.8434 93.3276 PRESSAVG: 43400 -94.3856 10.1134 -88.1819 14.8609 108.812 -57.3362 -113.095 -39.48 8.60335 GPRESSAVG: 43400 -93.8817 15.5678 -89.291 17.4104 109.655 -52.7 -112.104 -44.6753 6.70274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43400 CPU: 113.563, 0.00256678/step Wall: 113.563, 0.00256678/step, 0.000285198 hours remaining, 208.300781 MB of memory in use. ENERGY: 43400 337.0774 1011.9153 1661.1764 50.2084 -260335.2534 30142.3811 70.5947 0.0000 14744.8054 -212317.0946 127.8746 -227061.9000 -212270.7600 127.4841 -4.3487 34.2305 534846.8236 7.6766 7.4922 PRESSURE: 43440 -147.899 -1.32705 -48.2002 62.6349 69.8899 -96.8334 -26.2854 -66.4446 -118.87 GPRESSURE: 43440 -151.801 -31.0404 -30.0789 89.0714 123.26 -122.926 -48.1712 -84.6026 -57.7901 PRESSAVG: 43440 -177.949 56.2792 -59.2351 116.442 54.7631 -73.7409 -43.676 -34.7428 56.2919 GPRESSAVG: 43440 -180.937 59.8131 -61.6186 115.112 54.9165 -72.4848 -40.6119 -32.7964 59.3712 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43440 CPU: 113.665, 0.00254031/step Wall: 113.665, 0.00254031/step, 0.000254031 hours remaining, 208.300781 MB of memory in use. ENERGY: 43440 337.5146 1019.4389 1665.6444 50.5241 -260284.6360 30134.7234 73.5820 0.0000 14671.9170 -212331.2915 127.2425 -227003.2084 -212283.2397 127.6199 -65.6262 -28.7768 535126.1431 -22.2981 -22.2165 PRESSURE: 43480 -48.4724 170.07 108.497 207.398 164.634 115.602 111.391 116.137 179.33 GPRESSURE: 43480 -1.6915 138.567 140.739 239.733 210.313 141.352 61.7992 104.163 190.606 PRESSAVG: 43480 -122.076 76.8941 15.7801 127.497 129.594 46.7139 32.3187 63.8024 74.7265 GPRESSAVG: 43480 -121.977 79.4784 16.1577 125.494 131.094 48.9485 31.9208 59.1336 72.6816 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43480 CPU: 113.767, 0.00255613/step Wall: 113.767, 0.00255613/step, 0.000227212 hours remaining, 208.300781 MB of memory in use. ENERGY: 43480 324.5606 1053.5549 1678.8656 49.9523 -260420.9348 30248.6096 69.9066 0.0000 14712.2793 -212283.2061 127.5925 -226995.4854 -212238.6581 127.6172 98.4973 133.0757 534769.9706 27.4147 27.2661 PRESSURE: 43520 -162.466 16.4244 -1.25859 60.273 -38.2014 -99.2812 -28.7836 -106.76 92.6375 GPRESSURE: 43520 -149.265 16.6343 -16.8148 50.9684 7.60855 -79.1169 -43.4253 -104.295 150.199 PRESSAVG: 43520 -227.634 17.0397 23.3319 55.3892 70.1838 4.71188 12.5853 -0.772874 84.2722 GPRESSAVG: 43520 -229.389 11.3803 31.1911 56.1404 69.2544 2.81978 1.23484 1.80461 87.4595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43520 CPU: 113.869, 0.00253922/step Wall: 113.869, 0.00253922/step, 0.000197495 hours remaining, 208.300781 MB of memory in use. ENERGY: 43520 321.3730 1050.5015 1662.2810 47.7658 -260323.3907 30168.5033 67.3716 0.0000 14749.2678 -212256.3266 127.9133 -227005.5944 -212210.3554 127.8008 -36.0100 2.8476 535219.5938 -24.3927 -24.2250 PRESSURE: 43560 -1.80996 59.0132 -14.9294 81.9389 -62.534 -6.35855 -84.0236 -49.7854 64.8623 GPRESSURE: 43560 90.7722 100.663 -17.1809 45.4306 -61.7003 -9.61669 -143.904 -42.9291 84.4439 PRESSAVG: 43560 -57.6818 28.701 -58.3964 65.7158 4.72433 -35.639 -105.153 -63.5211 103.024 GPRESSAVG: 43560 -56.4175 30.1078 -63.8646 64.0586 5.4834 -36.6127 -99.9142 -61.9232 99.939 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43560 CPU: 113.972, 0.00256805/step Wall: 113.972, 0.00256806/step, 0.000171204 hours remaining, 208.300781 MB of memory in use. ENERGY: 43560 323.0128 1023.4147 1664.1357 48.9241 -260167.7499 30048.9363 66.7102 0.0000 14698.2051 -212294.4111 127.4705 -226992.6162 -212249.2950 127.8110 0.1728 37.8386 535116.8977 16.6890 16.3350 PRESSURE: 43600 -4.20365 46.5191 82.3048 45.0064 64.9384 22.8566 13.5448 -22.1542 57.4086 GPRESSURE: 43600 19.2425 61.6209 41.9254 105.87 76.0463 -3.45415 -43.8842 -1.37995 134.831 PRESSAVG: 43600 16.7772 30.8658 -8.21943 36.1288 -5.11131 -80.498 -78.3061 -127.904 50.1338 GPRESSAVG: 43600 15.685 33.7204 -15.7014 38.4187 -5.42736 -79.7922 -73.3254 -123.763 51.7827 TIMING: 43600 CPU: 114.073, 0.00253845/step Wall: 114.073, 0.00253845/step, 0.000141025 hours remaining, 208.300781 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: 43600 335.8383 1006.0881 1668.7202 48.7253 -260419.2488 30182.9022 68.8013 0.0000 14829.6692 -212278.5043 128.6106 -227108.1735 -212230.9009 127.8865 39.3811 76.7066 534890.1512 20.5999 20.6801 PRESSURE: 43640 106.156 98.1782 -75.6431 100.024 -71.5806 -66.0051 -90.3436 -95.6979 69.5126 GPRESSURE: 43640 149.365 66.206 -123.933 72.0353 -48.4617 -107.563 -71.1258 -151.207 118.418 PRESSAVG: 43640 21.4718 44.2548 3.20765 36.6782 -127.644 -68.3266 -38.0435 -105.49 19.2074 GPRESSAVG: 43640 23.7824 41.3436 9.98895 34.2775 -127.413 -66.2769 -39.4246 -113.387 16.9814 TIMING: 43640 CPU: 114.175, 0.00254558/step Wall: 114.175, 0.00254558/step, 0.000113137 hours remaining, 208.300781 MB of memory in use. ENERGY: 43640 319.9058 1023.2745 1659.1131 51.2450 -260461.7385 30316.9545 71.9114 0.0000 14752.1929 -212267.1411 127.9387 -227019.3340 -212221.7414 127.6440 34.6959 73.1072 534596.4761 -28.9881 -28.8830 PRESSURE: 43680 -132.471 193.165 -31.7828 191.287 171.964 -31.3133 32.7137 -69.5563 -177.912 GPRESSURE: 43680 -70.4156 178.355 -105.08 233.532 176.432 -57.8121 23.6704 -106.331 -124.761 PRESSAVG: 43680 68.7529 65.565 -71.7799 71.9182 -34.3288 -37.6232 -49.6375 -76.1639 -85.7829 GPRESSAVG: 43680 70.8762 62.0383 -74.1935 80.7192 -34.6727 -36.1562 -52.0837 -78.8762 -86.6292 TIMING: 43680 CPU: 114.277, 0.00254641/step Wall: 114.277, 0.00254641/step, 8.48802e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 43680 328.4876 1027.5441 1654.3628 50.2558 -260343.6645 30125.8530 73.2599 0.0000 14862.1350 -212221.7663 128.8921 -227083.9013 -212177.0123 128.3271 -46.1399 -6.2484 535073.2957 -17.1196 -16.8086 PRESSURE: 43720 -88.9796 53.3375 78.7978 35.3553 -102.418 -50.8887 166.179 -19.6961 -71.2026 GPRESSURE: 43720 -54.2793 24.0541 80.0976 74.8051 -63.8637 -42.1352 143.246 -17.1168 -32.9588 PRESSAVG: 43720 -25.6004 114.892 22.8862 93.6145 127.743 -23.1363 95.2514 -26.2777 14.0694 GPRESSAVG: 43720 -29.0336 123.861 29.619 81.1817 129.397 -19.9026 94.334 -19.222 15.1954 TIMING: 43720 CPU: 114.378, 0.00253688/step Wall: 114.378, 0.00253688/step, 5.6375e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 43720 345.6199 1038.2177 1661.9970 46.0452 -260197.4030 30038.6414 69.4861 0.0000 14787.3694 -212210.0264 128.2437 -226997.3958 -212166.1545 128.5953 -87.5335 -50.3672 534739.9405 38.7375 38.5194 PRESSURE: 43760 -60.2873 45.4214 -36.5389 35.2638 -1.36379 -45.5569 21.4826 12.5673 20.3323 GPRESSURE: 43760 -12.0284 79.7683 -63.9987 8.2505 39.5675 -20.2829 31.6122 -1.25997 39.6014 PRESSAVG: 43760 -23.3136 85.5215 3.10137 67.3821 35.6796 -53.975 82.2799 -4.20544 -13.4934 GPRESSAVG: 43760 -23.2412 86.7447 -1.9132 75.1449 36.2792 -61.1858 86.7765 -4.18505 -13.2544 TIMING: 43760 CPU: 114.48, 0.00254732/step Wall: 114.48, 0.00254732/step, 2.83035e-05 hours remaining, 208.300781 MB of memory in use. ENERGY: 43760 333.8074 989.4014 1678.5159 49.9478 -260160.0166 30052.6971 70.1488 0.0000 14840.4132 -212145.0848 128.7038 -226985.4981 -212097.0778 128.6104 -13.7729 22.3802 534626.7661 -0.3758 -0.0721 PRESSURE: 43800 -180.192 19.3528 -17.5299 72.5207 -182.397 68.3521 16.9037 94.6009 -101.11 GPRESSURE: 43800 -125.013 18.6058 -67.5914 43.8567 -162.533 26.3798 35.8177 51.0925 -61.0543 PRESSAVG: 43800 -42.2133 99.5836 56.3249 126.113 7.98227 -1.73277 106.848 47.3993 30.3691 GPRESSAVG: 43800 -40.1326 98.2476 53.4151 122.679 5.97046 5.75279 104.982 39.5049 30.3149 TIMING: 43800 CPU: 114.583, 0.00256018/step Wall: 114.583, 0.00256018/step, 0 hours remaining, 208.300781 MB of memory in use. ENERGY: 43800 366.5681 1016.8098 1663.7930 51.0254 -260045.4114 29947.2896 72.3662 0.0000 14810.0691 -212117.4903 128.4406 -226927.5594 -212072.9898 128.5901 -154.5666 -116.2001 535214.0917 -1.2873 -1.2824 TCL: Setting parameter langevintemp to 132 TCL: Setting parameter langevinpistontemp to 132 TCL: Running for 600 steps PRESSURE: 43800 -178.597 18.4085 -16.611 71.5762 -181.658 67.3067 17.8226 93.5555 -100.803 GPRESSURE: 43800 -124.854 18.5098 -67.2833 43.7605 -162.262 26.2556 36.1258 50.9685 -61.3747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 43800 366.5681 1016.8098 1663.7930 51.0254 -260045.4120 29947.2896 72.3662 0.0000 14809.6243 -212117.9357 128.4367 -226927.5600 -212074.2375 128.4367 -153.6861 -116.1637 535214.0917 -153.6861 -116.1637 PRESSURE: 43840 -109.197 -38.9948 -26.0048 38.8348 -238.219 84.6036 -31.2286 51.9475 -96.0787 GPRESSURE: 43840 -90.2433 -65.0984 -57.2536 40.1512 -210.108 63.063 4.80713 90.8968 -24.452 PRESSAVG: 43840 0.0954589 60.0079 -62.2921 122.37 -90.5822 42.8515 -50.0958 35.2651 121.364 GPRESSAVG: 43840 0.276646 59.9139 -59.3019 122.204 -90.5616 37.2383 -52.3081 39.0468 122.108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43840 CPU: 114.69, 0.00255242/step Wall: 114.69, 0.00255242/step, 0.000397043 hours remaining, 208.300781 MB of memory in use. ENERGY: 43840 347.8516 1043.6358 1667.4527 48.2631 -259966.7130 29890.5536 69.4319 0.0000 14807.1344 -212092.3899 128.4151 -226899.5243 -212045.5297 128.5769 -147.8316 -108.2677 535476.6761 10.2922 10.6078 PRESSURE: 43880 -175.8 152.463 -2.16093 167.602 127.11 49.6738 -1.58503 -6.84213 140.022 GPRESSURE: 43880 -127.042 125.211 13.3436 209.342 147.072 5.06739 -78.8343 54.4397 182.191 PRESSAVG: 43880 -132.947 20.8073 -41.3242 74.5137 -4.14785 59.4725 -50.4644 13.5764 101.976 GPRESSAVG: 43880 -137.568 28.8567 -40.1617 75.1874 -1.96049 56.9556 -49.2548 17.9862 103.693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43880 CPU: 114.792, 0.00255583/step Wall: 114.792, 0.00255583/step, 0.000369175 hours remaining, 208.300781 MB of memory in use. ENERGY: 43880 324.2088 1036.6165 1670.9465 56.3276 -260324.6877 30262.8972 69.1579 0.0000 14850.9506 -212053.5827 128.7951 -226904.5333 -212009.8450 128.9269 30.4441 67.4067 534785.1393 -11.7064 -11.9451 PRESSURE: 43920 -317.17 58.718 -188.298 2.46649 -217.163 -8.72013 -160.33 -67.728 80.1375 GPRESSURE: 43920 -282.125 61.1344 -265.678 -38.2463 -162.988 -21.5757 -108.357 -72.4153 102.346 PRESSAVG: 43920 -87.4974 134.693 -86.3658 106.091 44.9664 37.55 -74.1063 -18.5078 98.91 GPRESSAVG: 43920 -82.8798 126.985 -88.4621 109.419 42.1128 40.5634 -73.3825 -19.0021 98.5633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43920 CPU: 114.895, 0.00255851/step Wall: 114.895, 0.0025585/step, 0.000341134 hours remaining, 208.300781 MB of memory in use. ENERGY: 43920 342.3919 1031.6690 1673.8285 53.8258 -260029.3682 29987.3094 70.8709 0.0000 14804.1597 -212065.3131 128.3894 -226869.4727 -212020.2417 128.9897 -151.3986 -114.2559 535097.4779 18.7930 19.2654 PRESSURE: 43960 -35.2472 16.1775 -17.1694 -41.6552 32.1157 130.802 37.9404 59.3033 133.77 GPRESSURE: 43960 -12.2071 41.7026 -55.1199 -40.167 82.4818 112.69 31.4304 74.0192 176.272 PRESSAVG: 43960 -125.211 23.1206 -166.711 -46.7761 25.1738 40.2034 -121.898 -31.5801 136.844 GPRESSAVG: 43960 -127.885 21.1236 -168.259 -53.9165 25.0949 34.4952 -119.6 -31.5624 139.85 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43960 CPU: 114.997, 0.002551/step Wall: 114.997, 0.002551/step, 0.000311789 hours remaining, 208.300781 MB of memory in use. ENERGY: 43960 333.5341 1049.7022 1659.7823 51.8165 -260216.5926 30187.9684 70.5858 0.0000 14843.5355 -212019.6677 128.7308 -226863.2032 -211975.8314 129.0019 43.5460 82.1823 534699.8912 12.2690 12.3534 PRESSURE: 44000 -216.25 27.3197 -29.3532 78.8857 -64.2535 -72.9252 16.5884 -125.723 -58.0074 GPRESSURE: 44000 -176.949 -7.55501 -49.9842 93.0394 -30.6491 -57.2869 26.9918 -118.505 -18.9946 PRESSAVG: 44000 -114.143 30.0377 55.5996 22.7038 29.4545 33.9664 116.729 -29.8019 66.2403 GPRESSAVG: 44000 -113.596 38.0303 57.5557 23.7376 29.7255 37.7273 114.642 -26.8435 65.9677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44000 CPU: 115.101, 0.00259272/step Wall: 115.101, 0.00259272/step, 0.00028808 hours remaining, 208.300781 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: 44000 330.1633 1032.4391 1665.3195 48.1948 -259941.9344 29956.0128 71.8355 0.0000 14808.4801 -212029.4894 128.4268 -226837.9695 -211981.6662 129.1450 -112.8369 -75.5309 534819.2119 -6.1493 -5.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44040 -338.055 160.801 -4.47647 279.345 -93.4544 -57.4526 -10.5989 -102.371 -57.0699 GPRESSURE: 44040 -272.168 100.4 0.265861 279.293 -76.7966 -22.3773 -25.1887 -177.917 -33.6444 PRESSAVG: 44040 -53.089 79.253 -50.2831 170.023 -24.2815 -22.8803 -32.724 -74.6992 94.4477 GPRESSAVG: 44040 -51.7382 65.8441 -47.8785 180.643 -22.8792 -27.1054 -34.2654 -77.8832 92.1834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44040 CPU: 115.231, 0.00325816/step Wall: 115.231, 0.00325816/step, 0.000325816 hours remaining, 208.425781 MB of memory in use. ENERGY: 44040 342.3997 1026.9671 1676.9746 47.9060 -259873.7369 29862.0820 77.1169 0.0000 14835.5441 -212004.7466 128.6615 -226840.2907 -211957.3287 128.8734 -162.8597 -127.5364 534981.9166 5.6924 5.8553 PRESSURE: 44080 -216.542 81.8593 46.7513 159.151 24.2648 60.0828 29.3782 48.7265 153.329 GPRESSURE: 44080 -122.116 71.8505 27.4974 153.518 54.2137 35.8539 -11.6608 -20.1124 146.409 PRESSAVG: 44080 -162.216 119.949 73.1206 221.71 15.6586 9.25205 62.1174 -19.304 167.511 GPRESSAVG: 44080 -157.911 127.377 75.9778 215.536 11.913 16.4684 62.586 -23.3336 166.186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44080 CPU: 115.333, 0.00254432/step Wall: 115.333, 0.00254432/step, 0.000226162 hours remaining, 208.425781 MB of memory in use. ENERGY: 44080 347.4246 1032.9603 1667.9502 50.9886 -260249.5902 30221.7354 72.9704 0.0000 14933.3165 -211922.2443 129.5095 -226855.5608 -211878.3527 129.1304 -12.9829 26.1688 534569.4915 6.9846 6.7294 PRESSURE: 44120 -250.275 180.146 -13.297 205.61 -166.702 4.08316 -24.4198 0.434578 28.6181 GPRESSURE: 44120 -215.659 172.917 -69.0262 217.177 -129.757 -27.868 -24.113 59.6736 73.2903 PRESSAVG: 44120 -106.086 87.1196 7.21008 136.748 10.118 -39.9399 -8.41457 -40.5215 130.306 GPRESSAVG: 44120 -106.537 85.5638 7.77518 133.41 11.204 -44.1538 -11.3872 -35.1945 129.557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44120 CPU: 115.435, 0.00255653/step Wall: 115.435, 0.00255653/step, 0.000198841 hours remaining, 208.425781 MB of memory in use. ENERGY: 44120 347.6852 1013.1207 1666.5567 58.2531 -259903.6593 29957.2107 70.4858 0.0000 14876.9379 -211913.4091 129.0205 -226790.3470 -211867.1547 129.8155 -129.4530 -90.7086 535234.3812 11.4459 11.4079 PRESSURE: 44160 -134.124 -44.6844 0.612376 -23.8237 -110.223 7.43962 5.49917 -3.72375 -112.209 GPRESSURE: 44160 -74.1712 -62.897 20.1358 -21.2711 -109.504 -13.8373 8.31118 -41.9639 -59.6557 PRESSAVG: 44160 -108.902 89.4995 -21.4647 108.73 -50.1968 7.97243 -28.3127 -0.754482 92.3548 GPRESSAVG: 44160 -107.923 89.0504 -31.5247 114.076 -50.9141 8.10987 -17.9627 -5.3751 91.9085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44160 CPU: 115.537, 0.00256308/step Wall: 115.537, 0.00256308/step, 0.000170872 hours remaining, 208.425781 MB of memory in use. ENERGY: 44160 331.2594 1009.7582 1663.3352 56.0474 -259966.7690 29944.9236 64.4761 0.0000 14956.8808 -211940.0881 129.7138 -226896.9689 -211892.7600 129.2517 -118.8523 -81.1103 535361.7867 -22.2480 -22.3094 PRESSURE: 44200 -102.186 38.2556 -57.4647 61.7804 -11.3339 -5.28588 -16.9968 -62.4245 96.0824 GPRESSURE: 44200 -17.1625 47.4358 -64.0033 80.5398 -0.749983 -15.2994 -83.3493 -70.6152 111.506 PRESSAVG: 44200 -10.716 30.8389 -33.9769 55.8723 -41.6078 -30.2305 -16.5753 -59.805 117.874 GPRESSAVG: 44200 -15.5714 28.378 -26.0746 51.3908 -38.0988 -35.1586 -27.0467 -52.5145 119.826 TIMING: 44200 CPU: 115.64, 0.00255764/step Wall: 115.64, 0.00255764/step, 0.000142091 hours remaining, 208.425781 MB of memory in use. ENERGY: 44200 327.7028 1018.9297 1670.6777 49.2429 -260277.8610 30145.8513 71.4586 0.0000 15052.8502 -211941.1478 130.5461 -226993.9980 -211893.9624 129.8204 -5.8126 31.1979 534955.6088 21.8501 22.0519 LDB: ============= START OF LOAD BALANCING ============== 119.212 LDB: ============== END OF LOAD BALANCING =============== 119.212 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.214 PRESSURE: 44240 -54.5769 206.266 -154.089 169.807 -133.241 20.4025 -118.216 -30.4168 -19.0344 GPRESSURE: 44240 15.2208 237.38 -198.088 181.077 -144.654 17.1625 -89.595 34.3856 40.345 PRESSAVG: 44240 -83.2844 118.425 -47.0004 109.759 -25.7236 11.7165 -5.83632 -48.6961 39.171 GPRESSAVG: 44240 -79.299 123.178 -46.0321 116.815 -28.5956 15.9604 -1.03305 -48.7628 38.3934 TIMING: 44240 CPU: 115.744, 0.00261895/step Wall: 115.744, 0.00261895/step, 0.000116398 hours remaining, 207.839844 MB of memory in use. ENERGY: 44240 324.0031 1029.1653 1669.6102 51.9570 -260130.2274 30092.0106 73.7629 0.0000 15000.5291 -211889.1892 130.0924 -226889.7183 -211843.6874 129.7398 -68.9509 -29.6962 535023.5099 -23.2790 -23.1670 PRESSURE: 44280 -247.341 43.8731 -117.321 39.1531 49.501 -103.206 -88.6214 -103.343 -62.5122 GPRESSURE: 44280 -204.276 39.1757 -148.175 50.4183 42.646 -140.341 -47.2453 -90.4014 9.71568 PRESSAVG: 44280 -36.6085 40.545 -104.055 16.5048 50.0449 -13.0738 -78.5238 -40.2083 70.0733 GPRESSAVG: 44280 -36.1159 40.7793 -108.041 13.8106 50.1396 -10.6518 -76.6598 -42.1908 69.9559 TIMING: 44280 CPU: 115.847, 0.00257422/step Wall: 115.847, 0.00257422/step, 8.58072e-05 hours remaining, 208.042969 MB of memory in use. ENERGY: 44280 349.1406 1065.6290 1664.7319 47.4101 -260188.5438 30114.3128 68.9073 0.0000 14997.6543 -211880.7579 130.0674 -226878.4122 -211835.7608 129.6470 -86.7840 -50.6381 535034.5500 27.8365 27.9932 PRESSURE: 44320 -272.1 73.8855 22.416 69.8736 -153.395 97.4107 88.7281 98.2878 64.4662 GPRESSURE: 44320 -270.454 81.1217 20.9199 86.3802 -111.882 80.437 76.5015 100.542 135.292 PRESSAVG: 44320 -158.733 123.705 -11.8241 131.779 -30.3856 -9.81477 42.5322 -9.78756 200.843 GPRESSAVG: 44320 -163.274 119.914 -9.076 128.066 -28.8886 -11.357 41.728 -6.58774 203.79 TIMING: 44320 CPU: 115.95, 0.00255327/step Wall: 115.95, 0.00255327/step, 5.67394e-05 hours remaining, 208.042969 MB of memory in use. ENERGY: 44320 335.0074 1040.5451 1669.2548 52.7058 -259980.4845 29977.2322 68.3624 0.0000 14964.5748 -211872.8020 129.7806 -226837.3769 -211825.1787 129.7672 -120.3429 -82.3478 535378.5871 3.9080 3.8759 LDB: ============= START OF LOAD BALANCING ============== 119.471 LDB: Largest compute 5788 load 0.017610 is 14.9% of average load 0.118077 LDB: Average compute 0.001327 is 1.1% of average load 0.118077 LDB: TIME 119.474 LOAD: AVG 0.118077 MAX 0.164252 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.043 MB LDB: TIME 119.475 LOAD: AVG 0.118077 MAX 0.164252 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: TIME 119.475 LOAD: AVG 0.118077 MAX 0.164252 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 119.477 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.481 PRESSURE: 44360 -69.1488 54.6276 -36.1891 43.0032 130.859 40.0732 3.16063 53.607 131.859 GPRESSURE: 44360 -27.4147 70.9189 -8.23858 59.2983 198.783 -4.13564 -57.8463 113.09 141.59 PRESSAVG: 44360 -133.937 124.408 -55.3726 102.281 -62.5113 -19.6854 3.85226 -10.7809 117.981 GPRESSAVG: 44360 -133.978 127.542 -58.5177 101.63 -61.4939 -18.3532 7.13095 -16.5824 117.455 TIMING: 44360 CPU: 116.063, 0.00283907/step Wall: 116.063, 0.00283907/step, 3.15452e-05 hours remaining, 206.812500 MB of memory in use. ENERGY: 44360 330.2207 1044.0535 1671.2865 47.4138 -260156.5312 30193.9956 71.5096 0.0000 14924.6781 -211873.3735 129.4345 -226798.0516 -211829.1609 129.4795 64.5230 104.3193 534965.0078 -26.1560 -26.0059 PRESSURE: 44400 -95.0324 188.742 -105.455 183.028 -283.543 20.8087 -102.451 22.1427 -197.019 GPRESSURE: 44400 -83.7205 196.337 -81.8606 168.533 -227.323 35.9356 -133.858 15.7091 -155.577 PRESSAVG: 44400 8.50271 60.5676 -75.1357 59.778 -19.1046 12.9208 -57.4754 20.5716 46.4469 GPRESSAVG: 44400 6.20723 59.2296 -66.1038 60.7186 -16.7984 13.1066 -65.5949 22.0962 46.9857 TIMING: 44400 CPU: 116.166, 0.00256114/step Wall: 116.166, 0.00256114/step, 0 hours remaining, 206.812500 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: 44400 311.2174 1025.4522 1657.8652 46.2725 -259690.9165 29744.9104 69.8950 0.0000 14958.6069 -211876.6969 129.7288 -226835.3038 -211830.0374 129.7474 -191.8648 -155.5403 535913.8622 11.9484 12.1315 TCL: Setting parameter langevintemp to 133 TCL: Setting parameter langevinpistontemp to 133 TCL: Running for 600 steps PRESSURE: 44400 -96.9638 187.347 -103.471 181.633 -282.061 19.32 -100.466 20.6539 -197.463 GPRESSURE: 44400 -83.9722 196.158 -81.8811 168.354 -227.079 35.9713 -133.878 15.7448 -155.603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44400 311.2174 1025.4522 1657.8652 46.2725 -259690.9169 29744.9105 69.8950 0.0000 14958.1569 -211877.1472 129.7249 -226835.3041 -211831.3099 129.7249 -192.1624 -155.5514 535913.8622 -192.1624 -155.5514 PRESSURE: 44440 -28.4132 56.5949 -170.181 59.405 -121.453 -1.99363 -166.704 18.3822 -144.85 GPRESSURE: 44440 25.0445 52.9476 -212.208 41.5622 -83.057 -16.008 -135.491 37.1979 -118.103 PRESSAVG: 44440 -111.018 160.785 -19.8639 163.584 40.2794 48.826 -19.627 58.992 90.7587 GPRESSAVG: 44440 -101.014 151.392 -28.1885 168.402 32.8078 49.9916 -15.2273 56.1735 89.2284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44440 CPU: 116.274, 0.00255577/step Wall: 116.274, 0.00255577/step, 0.000397564 hours remaining, 206.867188 MB of memory in use. ENERGY: 44440 323.7630 1034.4999 1663.5457 45.4673 -259881.5105 29952.1818 72.8143 0.0000 14918.9644 -211870.2740 129.3850 -226789.2385 -211824.1434 129.6446 -98.2387 -58.7052 535472.9696 6.6732 7.0073 PRESSURE: 44480 -222.55 114.589 -40.1876 83.6125 -159.153 70.0608 -3.94299 96.0952 262.381 GPRESSURE: 44480 -208.513 163.081 15.5527 13.318 -84.8479 91.9207 -2.26808 111.363 286.456 PRESSAVG: 44480 -3.04826 115.48 -32.3442 96.6522 -161.438 -3.71928 -10.7858 20.3495 86.3821 GPRESSAVG: 44480 -11.2478 120.593 -32.1418 91.6128 -152.256 -10.3682 -10.8589 26.4733 86.2379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44480 CPU: 116.376, 0.00256926/step Wall: 116.376, 0.00256925/step, 0.000371115 hours remaining, 206.867188 MB of memory in use. ENERGY: 44480 338.0095 1043.0715 1657.8642 48.9377 -260119.6851 30137.1389 75.9162 0.0000 15026.1610 -211792.5860 130.3147 -226818.7470 -211748.6513 129.7797 -39.7741 -2.3017 535108.5868 -26.0347 -25.7551 PRESSURE: 44520 -83.7766 44.6068 19.202 19.3145 103.937 129.843 72.4769 138.672 73.2678 GPRESSURE: 44520 -6.10829 64.5111 50.9808 -31.2813 130.92 153.701 69.6738 140.413 83.232 PRESSAVG: 44520 -101.046 83.3346 -37.0556 55.2144 27.3369 79.6284 1.7986 99.2555 82.7169 GPRESSAVG: 44520 -101.12 88.6696 -41.6003 55.3349 22.4876 82.9487 1.31365 95.9426 86.1713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44520 CPU: 116.479, 0.00256279/step Wall: 116.479, 0.00256279/step, 0.000341706 hours remaining, 206.867188 MB of memory in use. ENERGY: 44520 327.1766 1024.9463 1678.9017 48.6879 -260154.8415 30264.1144 74.2568 0.0000 14947.9555 -211788.8023 129.6364 -226736.7578 -211740.2507 129.8668 31.1426 69.3478 534920.7109 3.0025 2.5130 PRESSURE: 44560 63.7646 -72.2493 -11.403 -95.4591 -1.63828 92.3627 46.8645 53.4494 51.2931 GPRESSURE: 44560 92.6815 -58.8552 13.8678 -121.14 59.4887 13.2564 37.3935 100.371 75.9266 PRESSAVG: 44560 -110.042 178.096 23.4194 158.278 -2.51902 45.5872 85.7885 31.5638 53.55 GPRESSAVG: 44560 -108.064 179.618 29.3989 160.194 -2.95292 48.9156 89.1609 33.1548 52.9789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44560 CPU: 116.581, 0.0025565/step Wall: 116.581, 0.0025565/step, 0.000312461 hours remaining, 206.867188 MB of memory in use. ENERGY: 44560 329.1012 1039.7936 1667.1115 52.2328 -260069.6098 30085.8176 76.7308 0.0000 15045.6119 -211773.2104 130.4833 -226818.8223 -211727.4788 129.9353 37.8065 76.0323 534716.8887 -19.6705 -19.3461 PRESSURE: 44600 -326.747 129.487 78.3668 126.077 -73.2792 -22.7793 77.6249 -93.2476 -83.1613 GPRESSURE: 44600 -302.353 90.0136 85.0026 106.016 -45.8932 -67.2332 69.0635 -86.9792 -20.8771 PRESSAVG: 44600 -60.6332 91.2072 36.9293 80.8608 -10.8834 104.384 77.3634 44.129 76.3197 GPRESSAVG: 44600 -63.3928 88.9883 41.0669 74.8743 -8.30002 94.3645 72.7793 50.8704 76.7917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44600 CPU: 116.683, 0.00255548/step Wall: 116.683, 0.00255548/step, 0.000283942 hours remaining, 206.867188 MB of memory in use. ENERGY: 44600 337.3441 1033.4498 1664.6024 55.6715 -259736.5173 29814.8475 80.0210 0.0000 15013.6973 -211736.8838 130.2066 -226750.5811 -211694.5288 130.1277 -161.0624 -123.0413 535629.0996 1.6010 1.6996 PRESSURE: 44640 115.819 104.992 -143.928 123.675 -36.9517 157.407 -178.491 70.3228 33.3548 GPRESSURE: 44640 159.958 82.3158 -187.639 155.78 -19.6748 130.664 -201.604 65.5589 87.5697 PRESSAVG: 44640 -2.88328 139.762 32.958 149.133 -41.3789 47.733 -3.26306 -26.6375 84.235 GPRESSAVG: 44640 -4.02515 141.401 26.6434 153.841 -39.8286 51.9082 3.26124 -39.2363 84.9356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44640 CPU: 116.786, 0.00255797/step Wall: 116.786, 0.00255797/step, 0.000255797 hours remaining, 206.867188 MB of memory in use. ENERGY: 44640 339.0457 1063.4328 1663.7965 45.2198 -259977.7809 30041.1594 72.8159 0.0000 15036.3459 -211715.9650 130.4030 -226752.3109 -211668.2330 130.2456 37.4072 75.9511 535220.8082 13.3243 13.6939 PRESSURE: 44680 -96.0366 121.405 -31.89 173.569 -116.197 84.8506 49.67 8.43155 126.04 GPRESSURE: 44680 -53.3445 79.6401 -19.1914 156.861 -128.104 96.1044 62.8125 11.391 209.278 PRESSAVG: 44680 37.6178 35.3279 -74.234 77.7867 -131.459 110.661 -51.2523 19.817 77.8897 GPRESSAVG: 44680 41.3793 37.9802 -73.3361 74.9133 -134.091 110.733 -49.8076 26.0513 77.423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44680 CPU: 116.888, 0.00255144/step Wall: 116.888, 0.00255144/step, 0.000226795 hours remaining, 206.878906 MB of memory in use. ENERGY: 44680 334.0621 1035.6049 1677.6375 58.1321 -259901.6026 30014.1486 72.2645 0.0000 15032.5219 -211677.2309 130.3698 -226709.7528 -211630.7879 130.6559 -28.7310 9.2764 535292.3347 -5.3172 -5.0964 PRESSURE: 44720 -45.7557 55.4497 5.70591 153.058 -75.2547 21.9816 147.086 -24.4477 -26.0018 GPRESSURE: 44720 -20.1102 82.871 -53.459 122.69 -27.7568 60.6306 121.241 -2.7967 13.4614 PRESSAVG: 44720 -80.4282 148.14 40.2009 228.824 -35.2818 62.4655 158.326 4.76576 119.339 GPRESSAVG: 44720 -76.7957 141.119 36.3231 228.39 -38.3092 71.2568 150.629 2.71734 118.403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44720 CPU: 116.99, 0.00255723/step Wall: 116.99, 0.00255723/step, 0.000198896 hours remaining, 206.878906 MB of memory in use. ENERGY: 44720 342.4310 1038.5296 1676.7607 49.8699 -259944.5457 30117.6312 74.4383 0.0000 14996.7322 -211648.1527 130.0594 -226644.8849 -211604.5476 130.5545 -49.0041 -11.4685 535402.5638 1.2097 1.0993 PRESSURE: 44760 -58.0523 -28.978 -74.3349 17.5828 -4.82479 131.106 29.0163 98.6643 2.14165 GPRESSURE: 44760 -13.0452 -35.4041 -42.551 39.7965 18.6068 155.156 2.35777 47.1253 44.796 PRESSAVG: 44760 22.2407 40.9012 -65.2082 107.074 -48.5895 121.416 55.0545 81.4322 69.2478 GPRESSAVG: 44760 16.7959 44.5331 -65.1677 102.128 -46.1626 108.769 57.8115 89.6824 72.1425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44760 CPU: 117.092, 0.00255283/step Wall: 117.092, 0.00255283/step, 0.000170189 hours remaining, 206.878906 MB of memory in use. ENERGY: 44760 336.0340 1045.7320 1666.2622 46.6316 -259885.0007 30032.8855 71.8457 0.0000 15041.4614 -211644.1484 130.4474 -226685.6098 -211599.8271 130.4780 -20.2451 16.7859 535473.3387 14.2997 14.2586 PRESSURE: 44800 69.9657 176.729 -39.6482 196.738 -145.474 -27.3041 40.798 -67.6796 147.303 GPRESSURE: 44800 142.872 192.301 26.4123 195.539 -112.971 -12.3348 22.8395 -64.9097 161.853 PRESSAVG: 44800 -24.1396 139.667 -47.8155 180.122 -63.7806 53.526 49.7319 22.121 87.9916 GPRESSAVG: 44800 -19.9271 146.401 -43.0003 187.619 -66.6264 58.0366 52.9906 21.9841 86.798 TIMING: 44800 CPU: 117.195, 0.00257245/step Wall: 117.195, 0.00257245/step, 0.000142914 hours remaining, 206.878906 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: 44800 329.8342 1023.9573 1666.5256 53.8445 -259871.2759 30003.0130 70.9501 0.0000 15046.3447 -211676.8064 130.4897 -226723.1511 -211627.8038 130.6186 23.9318 63.9180 535565.6534 0.0238 0.0815 PRESSURE: 44840 106.933 56.6985 -39.93 88.2147 119.679 112.872 -12.0062 69.0754 49.1686 GPRESSURE: 44840 182.028 75.2832 -38.4119 102.517 128.049 136.193 6.52241 -18.1401 85.0853 PRESSAVG: 44840 -0.879761 22.1134 -54.6665 43.9124 -25.3667 51.6479 -4.53146 6.16985 14.7778 GPRESSAVG: 44840 -3.05176 15.1501 -63.4788 44.9149 -22.2838 54.8566 -4.5132 2.50188 14.1412 TIMING: 44840 CPU: 117.298, 0.00255992/step Wall: 117.298, 0.00255992/step, 0.000113774 hours remaining, 206.878906 MB of memory in use. ENERGY: 44840 316.4108 1056.8651 1663.8397 52.1496 -260026.3389 30244.9575 73.6426 0.0000 14958.5472 -211659.9263 129.7283 -226618.4735 -211614.4728 130.4471 91.9269 131.7210 535197.4995 -3.8229 -3.7315 PRESSURE: 44880 -69.892 37.212 -56.0879 99.458 -92.0876 -13.1029 -109.199 -59.277 -9.66441 GPRESSURE: 44880 -31.2987 111.682 35.9014 85.2835 -54.503 -51.9057 -162.739 4.47624 30.9906 PRESSAVG: 44880 -6.34833 58.1678 25.1281 105.622 -34.0649 78.0584 7.14516 34.0432 46.152 GPRESSAVG: 44880 -4.75325 60.5197 38.9392 101.431 -34.4752 76.9985 -3.22257 32.6005 45.1316 TIMING: 44880 CPU: 117.4, 0.00255379/step Wall: 117.4, 0.00255379/step, 8.51264e-05 hours remaining, 206.878906 MB of memory in use. ENERGY: 44880 327.2532 1042.6117 1680.2935 50.1397 -259886.0710 30020.8690 81.5937 0.0000 15047.8907 -211635.4194 130.5031 -226683.3101 -211589.4245 130.4430 -57.2147 -18.2704 535266.1117 1.9129 1.9677 PRESSURE: 44920 -220.744 172.395 -12.6316 233.786 -85.8714 -72.0567 -75.3012 -75.4916 -100.818 GPRESSURE: 44920 -118.343 183.289 20.1267 260.565 -83.1442 -39.6856 -121.791 -22.2887 -91.6523 PRESSAVG: 44920 -63.2884 157.873 0.924565 222.764 -10.8462 17.6797 -66.3204 -7.66491 51.5463 GPRESSAVG: 44920 -65.7878 156.69 -3.83991 224.26 -10.9769 20.7029 -64.2739 -5.99206 53.8459 TIMING: 44920 CPU: 117.501, 0.00253632/step Wall: 117.501, 0.00253632/step, 5.63627e-05 hours remaining, 206.878906 MB of memory in use. ENERGY: 44920 340.8779 1065.6562 1667.6695 51.2867 -259869.9740 29922.0243 77.3308 0.0000 15148.0692 -211597.0595 131.3719 -226745.1287 -211553.5702 131.0281 -135.8113 -97.7131 535423.4232 -7.5294 -7.6396 PRESSURE: 44960 -240.575 61.3151 80.7544 94.7898 -17.2687 51.0023 56.9747 91.4838 -54.3574 GPRESSURE: 44960 -157.73 58.2824 87.0093 91.7872 -13.1339 83.9295 36.521 132.524 -28.138 PRESSAVG: 44960 -85.3123 130.838 62.0338 184.723 -58.4219 5.06293 17.9895 24.6545 126.342 GPRESSAVG: 44960 -83.3439 127.455 67.0877 190.127 -53.8226 2.74602 19.6379 21.1836 120.419 TIMING: 44960 CPU: 117.603, 0.00255092/step Wall: 117.603, 0.00255092/step, 2.83436e-05 hours remaining, 206.878906 MB of memory in use. ENERGY: 44960 342.9602 1047.7299 1678.8478 48.8642 -259644.1984 29803.2772 77.1991 0.0000 15071.4158 -211573.9043 130.7071 -226645.3200 -211525.9420 131.0338 -104.0669 -66.3338 535347.4068 -5.7974 -5.5827 WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45000 -73.589 188.985 -28.043 155.36 -25.8588 -11.0441 -24.2528 2.00558 115.728 GPRESSURE: 45000 -54.854 264.658 -24.2479 115.315 36.7077 -15.052 -59.2574 14.4827 155.807 PRESSAVG: 45000 -56.8496 129.175 37.6749 136.422 43.4298 46.0075 34.0089 82.5186 39.16 GPRESSAVG: 45000 -56.3103 129.176 34.5831 130.849 43.5413 47.6546 33.6755 83.943 38.1623 TIMING: 45000 CPU: 117.711, 0.0027027/step Wall: 117.711, 0.0027027/step, 0 hours remaining, 206.878906 MB of memory in use. ENERGY: 45000 331.2751 1051.6706 1680.2321 52.1819 -259915.8043 30038.1541 80.1779 0.0000 15113.6694 -211568.4431 131.0736 -226682.1125 -211522.6014 130.8691 5.4266 45.8870 535302.0967 8.5801 8.4645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES TCL: Setting parameter langevintemp to 134 TCL: Setting parameter langevinpistontemp to 134 TCL: Running for 600 steps PRESSURE: 45000 -70.6289 186.316 -29.4168 152.69 -24.5031 -9.6289 -25.6267 3.42101 114.528 GPRESSURE: 45000 -54.7924 264.386 -24.2384 115.044 36.8468 -14.8721 -59.248 14.6628 155.442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 45000 331.2751 1051.6706 1680.2321 52.1819 -259915.8038 30038.1542 80.1779 0.0000 15113.2123 -211568.8996 131.0696 -226682.1119 -211523.6493 131.0696 6.4653 45.8321 535302.0967 6.4653 45.8321 PRESSURE: 45040 -62.6067 124.313 10.0143 87.5033 148.909 129.995 28.7731 60.6587 82.463 GPRESSURE: 45040 -20.0072 100.258 -35.0068 63.8956 146.499 125.805 97.9202 77.2402 162.321 PRESSAVG: 45040 -142.458 214.991 -3.55242 172.819 52.5914 92.7276 -1.5991 58.6913 87.279 GPRESSAVG: 45040 -143.913 222.252 -6.707 170.644 50.4528 93.7048 2.6094 55.7099 91.506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45040 CPU: 117.847, 0.00255083/step Wall: 117.847, 0.00255084/step, 0.000396797 hours remaining, 206.878906 MB of memory in use. ENERGY: 45040 336.1887 1024.5393 1688.9226 46.6923 -260001.9412 30212.3575 74.7974 0.0000 15064.7662 -211553.6772 130.6495 -226618.4434 -211507.2201 130.9147 56.2552 96.2709 535111.3343 -0.8624 -0.6515 PRESSURE: 45080 -68.3915 132.944 4.5819 86.445 -22.8898 53.4348 44.2488 1.91472 -56.1543 GPRESSURE: 45080 -60.357 129.175 -26.9269 72.924 21.2904 3.05517 36.755 52.4716 -3.56991 PRESSAVG: 45080 -135.854 85.6522 -116.966 42.8661 12.2765 85.5613 -82.0069 22.73 165.545 GPRESSAVG: 45080 -135.978 81.1676 -115.726 41.3614 12.1457 79.2241 -81.2234 25.1442 166.363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45080 CPU: 117.949, 0.00255509/step Wall: 117.949, 0.00255509/step, 0.000369069 hours remaining, 206.878906 MB of memory in use. ENERGY: 45080 328.8689 1038.4782 1671.3314 49.2809 -259890.0193 30012.6370 75.9843 0.0000 15166.4060 -211547.0327 131.5309 -226713.4387 -211500.7342 130.9628 -49.1452 -14.2122 535240.7062 13.9892 14.1768 PRESSURE: 45120 13.6418 83.7211 -199.672 114.238 -7.4387 50.0305 -128.971 7.22266 256.486 GPRESSURE: 45120 22.5364 74.8007 -190.525 76.1164 38.6877 62.7624 -64.5006 -26.9748 315.372 PRESSAVG: 45120 -91.0311 70.5249 -26.0826 54.7276 35.2413 62.2849 31.4446 16.4474 45.6125 GPRESSAVG: 45120 -91.6432 63.6045 -31.39 59.9696 37.1653 62.5645 39.3341 14.6673 43.6419 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45120 CPU: 118.051, 0.00254975/step Wall: 118.051, 0.00254975/step, 0.000339967 hours remaining, 206.878906 MB of memory in use. ENERGY: 45120 330.5033 1046.5544 1666.1688 52.3226 -260149.6166 30236.6561 68.5396 0.0000 15212.4155 -211536.4563 131.9300 -226748.8718 -211487.6499 131.4242 87.5629 125.5320 534926.2825 -3.3924 -3.6120 PRESSURE: 45160 -65.4659 44.0825 82.0415 145.387 117.674 15.4696 172.663 -4.90704 71.094 GPRESSURE: 45160 -25.3354 90.3463 94.3194 156.312 158.464 65.6873 182.341 -9.57486 112.847 PRESSAVG: 45160 -85.9767 67.5895 -68.7889 147.724 -36.5745 49.1139 15.6286 17.9406 152.311 GPRESSAVG: 45160 -82.4136 71.715 -62.6843 144.909 -39.8733 50.3972 8.22496 23.3274 151.337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45160 CPU: 118.153, 0.00254215/step Wall: 118.153, 0.00254215/step, 0.000310707 hours remaining, 206.878906 MB of memory in use. ENERGY: 45160 339.3466 1022.7028 1669.5948 50.5407 -259893.4723 30148.4726 70.6806 0.0000 15082.4419 -211509.6922 130.8028 -226592.1341 -211464.2768 131.1399 41.1006 81.9919 535388.8681 9.9201 9.6833 PRESSURE: 45200 34.9189 122.225 -128.461 188.992 -53.6276 82.6992 -54.9023 77.5291 27.2137 GPRESSURE: 45200 77.9995 122.738 -53.2047 144.308 -16.238 93.5635 24.8814 9.57948 65.8973 PRESSAVG: 45200 -30.8573 92.6155 -12.0332 170.57 -53.3644 76.4897 67.4094 60.8659 57.2769 GPRESSAVG: 45200 -34.2102 92.6493 -3.71021 176.121 -54.1698 82.3545 62.9822 58.6058 62.534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45200 CPU: 118.256, 0.00256252/step Wall: 118.256, 0.00256252/step, 0.000284724 hours remaining, 206.878906 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: 45200 336.3496 1025.3925 1665.7438 54.3938 -259889.6667 30157.7018 72.4325 0.0000 15094.9145 -211482.7380 130.9109 -226577.6526 -211435.7474 131.0933 2.8350 42.5529 535358.7192 -8.9816 -8.6153 PRESSURE: 45240 58.6372 64.6559 -11.0401 127.908 19.6612 144.703 81.9952 135.539 199.216 GPRESSURE: 45240 119.904 41.8144 -6.17602 156.58 63.0009 118.766 87.5482 82.5248 210.997 PRESSAVG: 45240 55.4624 98.4297 -31.9141 165.7 -17.328 20.7088 47.7842 18.9444 30.4183 GPRESSAVG: 45240 56.5438 96.1337 -37.1167 160.371 -14.7174 19.1899 50.7283 26.3045 25.6441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45240 CPU: 118.358, 0.00255046/step Wall: 118.358, 0.00255045/step, 0.000255045 hours remaining, 206.878906 MB of memory in use. ENERGY: 45240 336.0134 1051.6058 1669.9106 51.9214 -260110.9008 30272.8817 68.9254 0.0000 15162.2307 -211497.4118 131.4947 -226659.6424 -211451.1863 131.2916 92.5049 131.3007 535041.7398 22.8509 22.4902 PRESSURE: 45280 -11.2118 240.953 -16.011 259.876 -129.416 45.2044 70.6007 26.2047 -265.411 GPRESSURE: 45280 23.6687 267.556 -13.2443 235.748 -95.7573 54.2985 106.201 26.9739 -215.532 PRESSAVG: 45280 5.50942 108.911 -30.1891 145.912 -53.1605 -1.05517 62.8929 -12.811 74.162 GPRESSAVG: 45280 2.51157 117.92 -30.1861 143.101 -52.8269 -9.85446 66.8869 -11.2652 78.1105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45280 CPU: 118.459, 0.00253813/step Wall: 118.459, 0.00253814/step, 0.000225612 hours remaining, 206.878906 MB of memory in use. ENERGY: 45280 348.6059 1062.6390 1679.7626 44.5673 -259890.6744 30067.8092 71.8700 0.0000 15083.2366 -211532.1839 130.8097 -226615.4205 -211487.1951 131.1150 -135.3463 -95.8734 535659.8559 8.8369 9.2651 PRESSURE: 45320 29.9954 122.112 -75.3302 154.765 -271.201 22.0965 -0.748811 -13.454 103.459 GPRESSURE: 45320 87.4196 157.051 -114.099 145.006 -237.727 28.5164 2.50672 -15.1093 126.629 PRESSAVG: 45320 67.3847 150.557 -75.8307 176.476 -35.1785 27.752 12.9202 -3.46506 -11.9165 GPRESSAVG: 45320 71.4216 138.229 -82.1752 186.602 -38.3201 37.4126 14.4207 -11.7488 -12.6665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45320 CPU: 118.561, 0.00253648/step Wall: 118.561, 0.00253647/step, 0.000197281 hours remaining, 206.878906 MB of memory in use. ENERGY: 45320 347.9979 1041.9126 1673.9802 46.0158 -259828.1338 29993.3800 71.3617 0.0000 15110.0386 -211543.4470 131.0421 -226653.4856 -211495.4603 131.0934 -45.9154 -7.8928 535617.6272 6.7632 6.8117 PRESSURE: 45360 -148.71 167.909 -6.02202 203.085 -73.4928 -22.4035 44.0481 -66.3793 -64.7177 GPRESSURE: 45360 -118.641 228.879 -4.5683 159.486 -19.2202 4.95516 56.9575 -81.9112 -29.3768 PRESSAVG: 45360 47.7699 183.681 -96.9783 226.29 -78.4953 5.46704 -29.5431 -33.0917 39.8541 GPRESSAVG: 45360 49.7602 185.52 -94.4933 224.834 -79.2531 8.86096 -32.6984 -30.3039 39.9404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45360 CPU: 118.663, 0.00256502/step Wall: 118.663, 0.00256503/step, 0.000171002 hours remaining, 206.878906 MB of memory in use. ENERGY: 45360 328.8689 1046.3383 1670.1210 48.6793 -259748.0174 29932.7504 72.6239 0.0000 15076.3179 -211572.3178 130.7496 -226648.6357 -211527.6359 131.2547 -95.6401 -55.7461 535716.8943 3.0429 3.4825 PRESSURE: 45400 41.68 82.7082 -45.9626 102.335 -76.758 124.159 -45.4513 68.4551 172.865 GPRESSURE: 45400 77.514 96.9965 -97.3501 52.0285 -5.41579 121.792 -50.685 91.889 187.337 PRESSAVG: 45400 -0.115083 98.7334 -91.5799 128.21 -84.0881 5.93371 -61.356 -48.1796 4.86049 GPRESSAVG: 45400 0.358189 102.944 -94.236 122.386 -79.8357 1.94533 -63.3814 -49.7426 0.255872 TIMING: 45400 CPU: 118.765, 0.0025451/step Wall: 118.765, 0.0025451/step, 0.000141395 hours remaining, 206.878906 MB of memory in use. ENERGY: 45400 359.0064 1028.5247 1677.8440 48.1881 -259901.4135 30069.8612 66.8015 0.0000 15105.0031 -211546.1843 130.9984 -226651.1875 -211503.1861 131.0480 45.9290 86.4784 535324.6063 -26.4476 -26.4072 PRESSURE: 45440 171.466 161.608 44.9746 125.107 60.207 178.29 22.9764 141.314 -48.2044 GPRESSURE: 45440 197.956 244.992 37.0919 31.5668 107.579 104.754 39.68 179.325 -5.64263 PRESSAVG: 45440 30.7666 152.744 4.16428 145.829 25.6237 193.553 -9.32965 146.754 -7.51029 GPRESSAVG: 45440 26.7853 153.275 0.53718 148.912 22.9715 197.351 -7.01596 144.762 -1.25296 TIMING: 45440 CPU: 118.867, 0.00254552/step Wall: 118.867, 0.00254552/step, 0.000113134 hours remaining, 206.878906 MB of memory in use. ENERGY: 45440 348.6095 1046.9271 1686.9232 57.2045 -259933.7738 30112.4824 68.1502 0.0000 15077.4397 -211536.0374 130.7594 -226613.4771 -211493.6429 131.3172 61.1562 99.9642 535638.9088 16.2933 16.1680 PRESSURE: 45480 -7.59629 84.401 15.36 43.9806 -120.948 -10.49 -10.3292 -12.6037 -85.1111 GPRESSURE: 45480 57.8393 43.243 43.0195 97.091 -96.6196 7.68935 -37.9256 8.38539 -60.2049 PRESSAVG: 45480 99.7686 119.401 -35.4963 82.423 -46.4836 65.675 -63.2982 45.3713 -33.9324 GPRESSAVG: 45480 99.217 117.479 -27.6821 78.0111 -41.5305 60.1638 -68.8927 48.0939 -38.4486 TIMING: 45480 CPU: 118.969, 0.00256071/step Wall: 118.969, 0.00256071/step, 8.53569e-05 hours remaining, 206.878906 MB of memory in use. ENERGY: 45480 346.9992 1079.5470 1675.9121 51.9011 -259859.8689 30011.2120 77.8434 0.0000 15131.2597 -211485.1944 131.2261 -226616.4541 -211439.2110 131.0807 -71.2186 -32.9951 535385.8462 6.4509 6.4126 PRESSURE: 45520 -46.3521 69.2293 -42.4473 17.5578 -77.3981 52.9063 -70.0997 66.6864 -119.7 GPRESSURE: 45520 -16.9452 87.2921 -44.492 -24.266 -74.7094 68.4973 -27.0389 -0.703032 -39.4025 PRESSAVG: 45520 39.0536 185.395 -17.3666 135.938 -6.03037 -6.12781 -43.4543 1.91658 19.4963 GPRESSAVG: 45520 44.0508 184.351 -18.9854 146.213 -10.5651 -11.0085 -40.5117 -0.718803 18.8052 TIMING: 45520 CPU: 119.072, 0.00256007/step Wall: 119.072, 0.00256007/step, 5.68905e-05 hours remaining, 206.878906 MB of memory in use. ENERGY: 45520 337.9396 1046.2495 1676.4287 54.1007 -259753.4279 29960.7997 78.2710 0.0000 15118.0711 -211481.5677 131.1118 -226599.6388 -211433.9359 131.4880 -81.1501 -43.6857 535088.8943 17.5065 17.4303 PRESSURE: 45560 -27.1359 101.087 -193.454 89.8407 99.5966 21.8712 -186.605 55.3762 63.314 GPRESSURE: 45560 37.473 134.193 -233.716 50.7108 114.273 -1.5919 -150.939 44.4195 107.607 PRESSAVG: 45560 23.9728 67.3242 -46.6744 33.0328 -76.2655 95.8554 -57.2324 119.291 47.3378 GPRESSAVG: 45560 20.9657 69.4716 -44.243 27.0235 -76.0154 100.888 -58.1763 118.073 50.635 TIMING: 45560 CPU: 119.173, 0.00254316/step Wall: 119.173, 0.00254316/step, 2.82574e-05 hours remaining, 206.878906 MB of memory in use. ENERGY: 45560 363.0995 1055.1019 1664.7479 56.5453 -259905.4462 30101.6326 78.1357 0.0000 15150.0046 -211436.1788 131.3887 -226586.1834 -211394.9401 131.3437 45.2583 86.4509 535049.2946 -1.6516 -1.4716 PRESSURE: 45600 -81.6254 87.8424 -85.491 71.3023 -227.671 39.0712 -97.6505 23.7855 -15.6268 GPRESSURE: 45600 -39.4231 141.254 -118.741 -9.74611 -173.081 84.7152 -40.1368 56.2256 -10.3436 PRESSAVG: 45600 -44.3935 126.194 -108.523 119.952 21.0205 -12.7721 -113.27 -4.30014 101.483 GPRESSAVG: 45600 -44.4783 129.152 -114.832 118.489 22.0199 -11.4027 -111.47 -3.39871 100.164 TIMING: 45600 CPU: 119.275, 0.00254967/step Wall: 119.275, 0.00254967/step, 0 hours remaining, 206.878906 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: 45600 343.8404 1070.9189 1661.3570 48.6021 -259614.8999 29848.7960 75.4670 0.0000 15162.8419 -211403.0766 131.5000 -226565.9185 -211354.3150 131.7515 -108.3078 -74.2824 536089.6774 26.0367 25.9020 TCL: Setting parameter langevintemp to 135 TCL: Setting parameter langevinpistontemp to 135 TCL: Running for 600 steps PRESSURE: 45600 -81.5763 88.4681 -83.316 71.928 -228.649 39.3383 -95.4755 24.053 -17.7744 GPRESSURE: 45600 -39.4697 141.112 -118.558 -9.88733 -172.974 84.4539 -39.9532 55.9647 -9.91543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45600 343.8404 1070.9189 1661.3570 48.6021 -259614.8992 29848.7961 75.4670 0.0000 15162.3778 -211403.5399 131.4960 -226565.9177 -211356.9773 131.4960 -109.3333 -74.1197 536089.6774 -109.3333 -74.1197 PRESSURE: 45640 -127.279 146.801 0.297608 115.778 110.654 39.5198 -15.0832 1.77238 75.8806 GPRESSURE: 45640 -61.5769 129.399 0.494914 133.677 136.073 80.8832 -74.3542 -9.8796 107.752 PRESSAVG: 45640 32.5621 32.7813 -52.2989 9.93339 55.3244 48.3577 -65.8177 22.7539 -6.67296 GPRESSAVG: 45640 33.3368 29.3355 -42.4935 11.7265 55.1325 47.5163 -70.9231 24.5353 -5.93749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45640 CPU: 119.384, 0.0025675/step Wall: 119.384, 0.00256749/step, 0.000399388 hours remaining, 206.878906 MB of memory in use. ENERGY: 45640 349.8278 1031.1514 1667.5000 50.6705 -259932.5289 30147.5385 67.5413 0.0000 15222.8083 -211395.4910 132.0201 -226618.2993 -211346.4354 132.0105 19.7517 60.7495 535294.4611 27.0712 27.5106 PRESSURE: 45680 0.0919204 212.213 -18.2973 171.994 -254.89 -147.167 -12.9107 -148.128 -160.268 GPRESSURE: 45680 -7.05177 218.885 -27.7866 126.629 -185.727 -69.6213 2.81283 -204.817 -111.896 PRESSAVG: 45680 -45.3596 133.648 -51.2569 99.2889 -62.3623 -58.2407 -62.335 -78.0818 84.7789 GPRESSAVG: 45680 -45.7 138.038 -61.6569 96.7347 -62.1576 -54.1489 -53.7246 -79.6823 84.9906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45680 CPU: 119.486, 0.00255844/step Wall: 119.486, 0.00255844/step, 0.000369553 hours remaining, 206.878906 MB of memory in use. ENERGY: 45680 344.2011 1046.5000 1671.2525 47.8360 -259610.3944 29813.5265 67.5869 0.0000 15282.9380 -211336.5533 132.5416 -226619.4914 -211286.5772 132.1840 -138.3553 -101.5583 535726.3013 -7.6477 -7.6223 PRESSURE: 45720 -239.727 191.055 -75.8991 147.657 2.63432 30.8742 -98.4652 35.1081 -123.719 GPRESSURE: 45720 -179.336 138.298 -77.8358 159.641 42.3204 -5.68049 -113.021 44.7734 -110.557 PRESSAVG: 45720 35.0144 155.728 -77.1857 104.768 -35.0425 5.07262 -80.9036 10.0735 52.9287 GPRESSAVG: 45720 34.5675 148.941 -72.0239 106.108 -30.0716 5.47973 -89.6092 3.83775 48.693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45720 CPU: 119.588, 0.00255725/step Wall: 119.588, 0.00255725/step, 0.000340967 hours remaining, 206.878906 MB of memory in use. ENERGY: 45720 349.1222 1044.9096 1677.7309 47.7254 -259616.0917 29777.9736 75.7365 0.0000 15312.8755 -211330.0180 132.8012 -226642.8935 -211280.4422 132.0837 -120.2703 -82.5243 535372.8013 17.6335 17.7296 PRESSURE: 45760 210.551 83.101 58.7618 99.1832 34.6454 -32.0663 -5.74849 -40.6696 -15.0066 GPRESSURE: 45760 220.55 32.5628 156.288 131.241 74.6244 -72.2949 -48.4649 -11.5348 43.0349 PRESSAVG: 45760 55.8753 145.116 -3.90281 133.966 1.17107 55.192 -46.7467 50.1838 -91.1452 GPRESSAVG: 45760 58.8275 151.727 -0.423958 133.441 -5.79342 52.3993 -42.5815 58.7097 -88.0981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45760 CPU: 119.691, 0.00255407/step Wall: 119.691, 0.00255407/step, 0.000312164 hours remaining, 206.878906 MB of memory in use. ENERGY: 45760 322.2193 1059.1378 1671.2782 51.2747 -259722.1889 30008.3492 71.7192 0.0000 15231.6982 -211306.5122 132.0972 -226538.2104 -211256.6815 132.2643 76.7298 112.7365 534663.9871 -11.3663 -11.6880 PRESSURE: 45800 -134.467 40.9841 -10.1214 58.5663 -76.5646 23.0089 -68.7536 -9.68086 -38.8927 GPRESSURE: 45800 -53.1189 91.3783 23.5287 -3.15411 -34.8521 35.165 -109.455 -59.9629 -44.7299 PRESSAVG: 45800 14.7078 96.6004 -3.97005 109.537 22.5242 62.5886 -67.8717 43.455 -13.1044 GPRESSAVG: 45800 13.1578 96.1055 -4.37973 108.7 24.307 52.0805 -68.9952 42.7124 -12.9075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45800 CPU: 119.793, 0.00255351/step Wall: 119.793, 0.00255351/step, 0.000283723 hours remaining, 206.878906 MB of memory in use. ENERGY: 45800 335.0614 1072.5318 1666.3343 48.3087 -259579.3511 29829.7029 66.3279 0.0000 15263.1673 -211297.9167 132.3701 -226561.0840 -211247.6857 131.9778 -83.3081 -44.2336 535140.2976 8.0425 8.1858 PRESSURE: 45840 -86.2995 149.947 24.6368 123.67 -21.5267 111.755 -37.9379 67.9398 -80.4212 GPRESSURE: 45840 -14.332 200.408 11.345 7.76471 -14.6463 112.58 -61.54 83.8426 -40.257 PRESSAVG: 45840 19.147 67.9689 15.4056 72.917 -19.2487 30.2727 -43.0051 -7.82016 39.1625 GPRESSAVG: 45840 19.454 62.1823 15.9871 68.8654 -20.4947 37.7133 -48.2571 -10.6363 39.8707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45840 CPU: 119.895, 0.0025571/step Wall: 119.895, 0.0025571/step, 0.00025571 hours remaining, 206.878906 MB of memory in use. ENERGY: 45840 347.8540 1031.1874 1659.8362 49.8271 -259608.9571 29913.2763 66.4134 0.0000 15265.1307 -211275.4320 132.3871 -226540.5627 -211228.2404 132.6671 -62.7491 -23.0784 535093.6564 13.0203 12.9433 PRESSURE: 45880 -153.954 129.035 -20.0908 104.505 12.3737 -34.0919 -34.7076 -60.4058 76.6174 GPRESSURE: 45880 -92.8065 179.249 22.8623 76.5988 44.2955 -29.5019 19.1139 -102.131 99.8797 PRESSAVG: 45880 -57.543 87.0409 32.9027 57.0908 2.11362 9.48866 -15.1539 -28.5356 63.977 GPRESSAVG: 45880 -56.0024 91.2148 32.5504 63.0593 0.0823572 9.11839 -9.7136 -29.7122 62.9374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45880 CPU: 119.997, 0.00255548/step Wall: 119.997, 0.00255548/step, 0.000227154 hours remaining, 206.878906 MB of memory in use. ENERGY: 45880 350.4305 1056.4486 1677.6342 55.6736 -259719.8144 30002.4211 72.3525 0.0000 15234.3713 -211270.4826 132.1204 -226504.8539 -211221.1359 132.2760 -21.6541 17.1229 535047.7083 2.8492 2.3391 PRESSURE: 45920 -76.7089 42.806 16.8715 65.4701 -95.9436 82.0997 -14.5873 68.6623 61.3794 GPRESSURE: 45920 -30.7983 26.9751 -24.2636 48.5495 -47.1365 106.584 17.9375 53.8727 73.6027 PRESSAVG: 45920 -5.96292 41.0195 -60.2911 38.185 -29.4551 46.1902 -86.1037 25.8972 16.9474 GPRESSAVG: 45920 -3.64472 42.8746 -55.6344 34.5866 -30.7766 40.6804 -91.03 35.9415 15.213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45920 CPU: 120.1, 0.00255857/step Wall: 120.1, 0.00255857/step, 0.000199 hours remaining, 206.878906 MB of memory in use. ENERGY: 45920 331.7301 1050.5616 1673.6249 56.1070 -259639.3593 29846.5649 76.7360 0.0000 15330.4192 -211273.6156 132.9533 -226604.0348 -211222.6183 132.2440 -37.0910 -1.4441 534821.3099 -6.1569 -6.4028 PRESSURE: 45960 -185.114 10.1613 -80.1755 57.6873 -109.586 -66.0027 -120.749 -95.4989 -244.204 GPRESSURE: 45960 -111.719 -2.56727 -111.5 64.1515 -137.172 -99.2439 -93.5367 -93.1144 -186.165 PRESSAVG: 45960 8.2718 21.1626 -33.5768 64.1593 -49.0424 56.188 -76.2989 39.8322 73.7846 GPRESSAVG: 45960 6.66203 16.2319 -38.4759 70.2715 -48.3138 63.5123 -69.5005 38.1052 74.1768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45960 CPU: 120.202, 0.00255517/step Wall: 120.202, 0.00255517/step, 0.000170345 hours remaining, 206.878906 MB of memory in use. ENERGY: 45960 357.7573 1051.9890 1677.1694 53.5664 -259395.4263 29677.0572 76.5594 0.0000 15235.0740 -211266.2535 132.1265 -226501.3275 -211218.4593 132.2779 -179.6347 -145.0186 534821.3251 11.0047 10.8417 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46000 -192.379 218.629 87.7325 266.957 -310.828 39.9286 89.7646 -2.60809 -23.592 GPRESSURE: 46000 -143.062 182.474 77.6774 206.09 -241.016 -4.50446 39.1791 43.464 -31.4535 PRESSAVG: 46000 -50.5722 86.8789 -23.6447 140.218 -60.7151 48.0765 -45.3392 6.53739 50.707 GPRESSAVG: 46000 -54.6207 87.4958 -21.5409 130.786 -58.2993 45.7418 -50.6624 0.96428 52.7778 TIMING: 46000 CPU: 120.334, 0.00330905/step Wall: 120.334, 0.00330905/step, 0.000183836 hours remaining, 207.003906 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: 46000 353.2730 1059.0549 1665.5458 51.1641 -259320.9389 29646.4557 76.5891 0.0000 15180.1159 -211288.7405 131.6498 -226468.8564 -211243.3646 132.1514 -175.5994 -138.5104 535090.2847 -20.1934 -20.0474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46040 61.3812 15.1049 -91.5847 33.18 -2.43562 235.862 -42.8507 217.828 -97.4773 GPRESSURE: 46040 78.0191 1.6472 -94.7793 51.8627 18.6954 215.746 -40.2966 227.835 -25.9721 PRESSAVG: 46040 11.2774 150.777 -25.0388 177.663 -119.722 50.7801 9.71273 22.5344 83.5889 GPRESSAVG: 46040 11.3556 148.554 -27.6594 180.575 -119.615 49.8232 8.23843 19.2314 83.9227 TIMING: 46040 CPU: 120.443, 0.00271031/step Wall: 120.443, 0.00271031/step, 0.000120458 hours remaining, 207.003906 MB of memory in use. ENERGY: 46040 346.0261 1050.5207 1658.8328 54.9063 -259617.9853 29921.3410 77.2543 0.0000 15232.3881 -211276.7160 132.1032 -226509.1041 -211230.9961 132.1663 -12.8439 23.5808 534787.5754 -8.2851 -8.1122 PRESSURE: 46080 44.0861 103.21 112.368 114.734 -163.693 -30.0395 108.849 -35.2872 3.05446 GPRESSURE: 46080 114.355 52.7093 136.305 73.0989 -111.509 -28.4104 172.225 -29.9315 -14.125 PRESSAVG: 46080 13.6466 8.80476 16.7754 24.5002 -62.8163 11.8167 37.4687 6.66687 7.24865 GPRESSAVG: 46080 12.3507 12.7004 16.0352 28.1515 -62.6934 15.3577 41.5056 9.66484 8.03491 TIMING: 46080 CPU: 120.545, 0.00256361/step Wall: 120.545, 0.00256361/step, 8.54538e-05 hours remaining, 207.003906 MB of memory in use. ENERGY: 46080 344.0406 1042.6463 1667.0580 47.5919 -259647.2234 29896.5627 70.1876 0.0000 15302.1600 -211276.9763 132.7083 -226579.1363 -211229.2573 132.4496 -38.8509 -3.7597 535211.2913 -13.9737 -14.1026 PRESSURE: 46120 -49.9451 131.386 1.58796 133.539 -378.095 28.709 -13.1713 26.6113 -253.743 GPRESSURE: 46120 24.3255 128.344 3.22883 130.609 -369.562 65.7832 -85.2368 -8.41504 -223.183 PRESSAVG: 46120 61.2354 169.852 2.73406 169.369 -52.802 46.2135 -8.65718 35.9269 -41.2207 GPRESSAVG: 46120 63.5573 170.863 2.84909 167.703 -53.5046 50.16 -9.41467 37.07 -42.89 TIMING: 46120 CPU: 120.647, 0.00255146/step Wall: 120.647, 0.00255146/step, 5.66991e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 46120 348.2174 1051.4109 1659.3942 49.3094 -259451.4168 29677.3969 74.3561 0.0000 15344.5899 -211246.7421 133.0762 -226591.3320 -211197.4706 132.1034 -227.2609 -189.4732 535627.0570 -10.9291 -10.9458 PRESSURE: 46160 -231.027 54.7312 -108.337 85.9166 -40.0433 -26.6807 -100.695 -36.7057 -39.4239 GPRESSURE: 46160 -172.367 97.7317 -146.549 47.9264 -34.2827 2.37573 -59.7941 -111.625 8.52707 PRESSAVG: 46160 42.7769 105.875 -78.1228 117.019 -41.0853 36.2237 -79.6382 32.2121 -8.23594 GPRESSAVG: 46160 43.26 109.885 -78.8018 114.246 -42.5705 31.9464 -84.8364 33.5432 -6.7134 TIMING: 46160 CPU: 120.749, 0.00254126/step Wall: 120.749, 0.00254127/step, 2.82363e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 46160 341.7677 1027.6474 1671.6849 52.4112 -259479.5756 29820.2533 68.4777 0.0000 15271.0957 -211226.2377 132.4389 -226497.3334 -211177.6558 132.4840 -103.4979 -66.0409 535698.5930 -2.1815 -2.0080 PRESSURE: 46200 13.1488 160.708 35.0825 222.795 40.7972 12.8698 43.6397 -22.8568 39.2628 GPRESSURE: 46200 58.716 249.963 16.3212 151.734 87.7915 18.4137 36.8575 -73.266 62.1178 PRESSAVG: 46200 -31.6142 95.616 -23.9169 143.337 0.623071 -19.0741 -21.9898 -42.0652 8.26903 GPRESSAVG: 46200 -32.2669 91.2018 -27.9164 146.142 0.852393 -14.8853 -15.5975 -39.2032 8.52429 TIMING: 46200 CPU: 120.851, 0.00254442/step Wall: 120.851, 0.00254442/step, 0 hours remaining, 207.015625 MB of memory in use. ENERGY: 46200 332.8375 1045.5617 1679.4274 53.2179 -259787.0613 30098.0770 70.7804 0.0000 15239.6472 -211267.5123 132.1661 -226507.1595 -211215.9212 132.6018 31.0696 69.5418 535209.9671 -7.5740 -7.6301 TCL: Setting parameter langevintemp to 136 TCL: Setting parameter langevinpistontemp to 136 TCL: Running for 600 steps PRESSURE: 46200 12.4343 159.218 34.1203 221.305 42.5158 13.4889 42.6774 -22.2378 41.6903 GPRESSURE: 46200 58.9863 249.826 16.1612 151.597 88.0092 18.5866 36.6974 -73.0931 62.2569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 46200 332.8375 1045.5617 1679.4274 53.2179 -259787.0604 30098.0770 70.7804 0.0000 15239.1838 -211267.9748 132.1621 -226507.1586 -211219.6755 132.1621 32.2135 69.7508 535209.9671 32.2135 69.7508 PRESSURE: 46240 -128.161 -7.48546 8.73477 50.5171 -10.639 -80.3571 48.2973 -104.843 -72.8344 GPRESSURE: 46240 -117.467 26.2866 19.8918 57.4196 9.52794 -45.9102 39.4981 -142.765 -4.42496 PRESSAVG: 46240 -66.7692 100.906 -58.298 170.284 -9.94459 31.2363 -30.0525 -4.31782 96.6472 GPRESSAVG: 46240 -67.239 103.458 -50.0297 169.196 -9.98634 32.8351 -37.2529 -6.41391 97.837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46240 CPU: 120.959, 0.00255643/step Wall: 120.959, 0.00255643/step, 0.000397668 hours remaining, 207.015625 MB of memory in use. ENERGY: 46240 356.3583 1067.6789 1680.2506 51.5774 -259701.2764 29897.1178 69.1491 0.0000 15321.2940 -211257.8502 132.8742 -226579.1442 -211211.4070 132.7325 -70.5448 -37.4546 535229.5541 6.6445 6.8706 PRESSURE: 46280 -218.923 85.2284 -147.784 120.663 -156.903 -16.3942 -92.856 -19.8626 -280.218 GPRESSURE: 46280 -184.954 141.733 -181.252 104.79 -122.487 4.47865 -100.758 -85.3292 -225.06 PRESSAVG: 46280 14.1782 68.1058 -108.574 116.814 -60.606 -53.0144 -62.5637 -63.7043 -21.5741 GPRESSAVG: 46280 15.8529 66.9936 -108.992 114.184 -60.856 -57.9397 -63.1391 -66.4193 -22.3883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46280 CPU: 121.061, 0.00255346/step Wall: 121.061, 0.00255346/step, 0.000368833 hours remaining, 207.015625 MB of memory in use. ENERGY: 46280 346.0570 1031.1927 1680.3450 53.0846 -259453.8427 29709.4387 72.5388 0.0000 15351.5787 -211209.6072 133.1369 -226561.1859 -211160.6304 132.6062 -218.6814 -177.5004 535593.0427 -22.6673 -22.4638 PRESSURE: 46320 -9.32652 48.7824 -60.4794 73.8103 59.366 5.81419 -44.2538 7.49364 185.171 GPRESSURE: 46320 33.8963 79.6688 -56.8794 17.8903 116.217 2.68671 -81.1452 -23.8548 201.425 PRESSAVG: 46320 33.7607 127.286 -61.6085 150.911 -42.2952 22.757 -25.2788 15.7167 -4.7171 GPRESSAVG: 46320 33.8591 122.171 -63.3725 150.158 -38.7706 25.7827 -20.3333 9.72457 -7.8146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46320 CPU: 121.163, 0.00255495/step Wall: 121.163, 0.00255495/step, 0.00034066 hours remaining, 207.015625 MB of memory in use. ENERGY: 46320 336.3274 1020.9173 1677.8604 54.7748 -259797.5759 30144.4621 75.0838 0.0000 15376.8943 -211111.2557 133.3564 -226488.1501 -211066.7457 132.8922 78.4037 117.1796 534723.8780 -4.4172 -4.2420 PRESSURE: 46360 89.794 12.539 -136.304 105.759 119.764 -24.735 -111.82 6.95 69.9735 GPRESSURE: 46360 145.544 -52.5643 -171.392 141.693 112.989 -3.26716 -82.7255 -58.1458 130.191 PRESSAVG: 46360 -33.5558 50.6617 -41.7968 110.048 10.8692 12.9039 -20.624 36.6271 4.9493 GPRESSAVG: 46360 -34.6407 55.6511 -49.4118 108.35 9.38481 5.36839 -18.5165 44.1995 6.79955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46360 CPU: 121.265, 0.00256302/step Wall: 121.265, 0.00256302/step, 0.000313258 hours remaining, 207.015625 MB of memory in use. ENERGY: 46360 360.8440 1044.1261 1666.4495 53.5322 -259794.5750 30155.8875 73.8308 0.0000 15335.6707 -211104.2342 132.9989 -226439.9049 -211058.1175 133.0687 93.1772 129.5744 534679.8664 -5.9124 -6.1521 PRESSURE: 46400 -251.376 83.4336 63.613 136.426 -67.5374 108.159 74.0461 99.4724 -17.1074 GPRESSURE: 46400 -224.975 61.0099 26.8882 141.056 -34.0801 134.659 51.3645 89.2161 33.4309 PRESSAVG: 46400 -22.9912 52.4489 -120.882 132.08 18.3022 -9.41655 -104.21 6.92223 28.1682 GPRESSAVG: 46400 -21.3366 47.5933 -117.771 140.626 18.2958 -6.70172 -108.682 12.8496 26.7393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46400 CPU: 121.368, 0.00255649/step Wall: 121.368, 0.0025565/step, 0.000284055 hours remaining, 207.015625 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: 46400 348.0504 1041.7953 1681.4873 49.5530 -259298.7184 29681.4229 72.8978 0.0000 15332.5434 -211090.9684 132.9718 -226423.5118 -211045.8091 133.2110 -112.0070 -75.2082 535469.4291 7.8264 7.8995 PRESSURE: 46440 -27.5695 119.333 -75.7513 127.366 38.3332 138.464 -78.023 97.9271 -71.217 GPRESSURE: 46440 20.2425 149.352 -77.6697 127.075 65.2236 117.456 -66.5698 119.06 -31.8058 PRESSAVG: 46440 -22.396 64.4944 -15.2672 92.3471 -41.9466 55.0987 -10.3293 20.9892 95.9033 GPRESSAVG: 46440 -24.1605 62.1143 -14.4312 90.7134 -43.3334 57.1659 -8.64578 19.9765 99.727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46440 CPU: 121.47, 0.00256078/step Wall: 121.47, 0.00256078/step, 0.000256078 hours remaining, 207.015625 MB of memory in use. ENERGY: 46440 339.3288 1045.1621 1685.2425 58.4818 -259599.4679 30006.9535 75.3410 0.0000 15357.7605 -211031.1977 133.1905 -226388.9582 -210980.7259 133.2502 -20.1511 17.8867 535122.2486 10.5202 10.7444 PRESSURE: 46480 -297.947 169.631 -47.4317 172.38 -86.045 79.3053 -15.7084 38.985 -101.931 GPRESSURE: 46480 -245.345 131.088 -36.6799 206.72 -65.2837 58.9012 -13.0076 94.1154 -71.0541 PRESSAVG: 46480 -78.6951 72.9909 -25.4488 85.5963 33.5209 81.7987 -10.7945 42.7556 21.3939 GPRESSAVG: 46480 -78.133 78.5109 -27.3816 84.1149 32.7005 78.9034 -11.008 44.6497 21.791 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46480 CPU: 121.572, 0.00254863/step Wall: 121.572, 0.00254863/step, 0.000226545 hours remaining, 207.015625 MB of memory in use. ENERGY: 46480 359.7723 1049.0450 1664.6607 51.1365 -259323.8333 29694.4955 79.9522 0.0000 15396.5773 -211028.1938 133.5271 -226424.7711 -210980.5902 133.0409 -161.9744 -127.2276 535534.4706 -7.9268 -7.8805 PRESSURE: 46520 15.8552 154.625 71.7653 103.597 -139.499 -44.5784 112.25 -80.775 -43.6136 GPRESSURE: 46520 37.076 122.991 73.4618 98.7507 -60.7841 0.499779 99.2867 -110.876 -32.5599 PRESSAVG: 46520 -14.1323 119.013 77.7929 89.953 -15.1162 64.4086 121.978 20.8976 34.67 GPRESSAVG: 46520 -15.5579 112.089 79.6494 88.7797 -9.00927 64.928 126.206 20.5758 29.2366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46520 CPU: 121.674, 0.00255885/step Wall: 121.674, 0.00255885/step, 0.000199022 hours remaining, 207.015625 MB of memory in use. ENERGY: 46520 352.2275 1085.7525 1684.7897 45.5191 -259536.5974 29859.1818 80.8186 0.0000 15411.2870 -211017.0211 133.6547 -226428.3082 -210973.4914 133.6490 -55.7525 -18.7560 535143.0215 1.8071 1.5565 PRESSURE: 46560 98.5545 122.367 82.5571 57.6664 -296.535 32.7776 91.2057 17.0052 -177.617 GPRESSURE: 46560 101.575 153.905 72.9001 57.6567 -227.282 15.1707 80.5488 17.5495 -138.952 PRESSAVG: 46560 93.4817 154.587 33.7784 102.607 -70.1418 -9.6022 63.5026 -30.4912 16.1424 GPRESSAVG: 46560 94.9375 158.791 28.8181 107.134 -74.1293 -7.7287 63.1127 -39.3522 17.9243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46560 CPU: 121.777, 0.0025514/step Wall: 121.777, 0.0025514/step, 0.000170094 hours remaining, 207.015625 MB of memory in use. ENERGY: 46560 330.7235 1079.0506 1666.4120 49.8693 -259318.3715 29728.4355 73.6167 0.0000 15334.7634 -211055.5006 132.9910 -226390.2640 -211008.7346 133.4792 -125.1991 -88.2196 535569.8983 13.1607 12.9108 PRESSURE: 46600 46.0236 23.2008 32.4123 14.014 -67.0894 -5.02172 58.904 -65.693 75.8936 GPRESSURE: 46600 107.563 29.6064 12.6986 4.92458 -59.3704 -18.5467 97.5848 -78.5602 122.095 PRESSAVG: 46600 47.9322 39.5849 39.8019 -1.7232 -97.6764 -16.5885 55.0513 -58.5609 77.5138 GPRESSAVG: 46600 48.7944 40.7124 41.7772 0.12902 -96.2117 -13.1939 59.5072 -55.307 75.465 TIMING: 46600 CPU: 121.879, 0.00255886/step Wall: 121.879, 0.00255886/step, 0.000142159 hours remaining, 207.015625 MB of memory in use. ENERGY: 46600 336.1511 1062.1122 1672.6419 51.1325 -259702.9551 30059.0355 73.5177 0.0000 15395.5711 -211052.7930 133.5184 -226448.3642 -211005.1510 133.2264 18.2760 56.7626 535155.1295 9.2565 9.3492 PRESSURE: 46640 103.288 53.2754 -86.4837 96.7876 -46.2408 28.2237 -3.93615 -17.3068 102.492 GPRESSURE: 46640 156.297 48.127 -77.3226 76.0049 -1.82284 3.9525 -8.21726 -101.955 113.889 PRESSAVG: 46640 83.0131 64.2221 29.9431 85.7992 -106.749 56.5886 95.1521 0.220211 -12.544 GPRESSAVG: 46640 83.0489 60.796 30.7713 79.7713 -108.556 52.4658 95.0716 -4.70296 -11.1023 TIMING: 46640 CPU: 121.981, 0.00254201/step Wall: 121.981, 0.00254201/step, 0.000112978 hours remaining, 207.015625 MB of memory in use. ENERGY: 46640 356.3659 1050.5688 1660.5163 52.2106 -259696.0032 30110.9928 77.4042 0.0000 15385.3366 -211002.6081 133.4296 -226387.9447 -210956.9408 133.4828 53.1798 89.4544 535099.8112 -12.0933 -12.2030 PRESSURE: 46680 130.568 90.0967 66.273 114.528 -112.379 90.9487 128.594 85.9459 -77.7852 GPRESSURE: 46680 172.457 83.071 60.4801 130.05 -100.04 24.5234 131.807 141.004 -20.5189 PRESSAVG: 46680 44.2997 48.1275 -42.8767 86.5316 -40.2935 67.1315 28.613 41.4405 28.4483 GPRESSAVG: 46680 38.9859 50.8086 -39.428 87.7982 -39.0278 61.7302 22.8741 49.0574 32.3965 TIMING: 46680 CPU: 122.082, 0.00254459/step Wall: 122.082, 0.00254459/step, 8.48197e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 46680 345.9678 1053.4920 1676.0740 50.0459 -259410.2558 29900.9481 72.2046 0.0000 15331.8570 -210979.6664 132.9658 -226311.5234 -210931.7603 133.4282 -19.8654 17.2993 535327.9795 10.8182 10.7848 PRESSURE: 46720 -253.418 -9.51152 -27.9143 -45.552 -113.682 100.48 -34.159 121.95 -130.719 GPRESSURE: 46720 -185.767 -6.95142 35.2184 -6.31953 -98.3341 150.258 -80.9643 80.0235 -104.66 PRESSAVG: 46720 25.6493 43.2493 27.5126 29.6229 -8.2368 113.204 54.7754 130.443 16.0059 GPRESSAVG: 46720 30.3318 41.7467 30.7286 34.5866 -9.09151 117.659 46.2549 129.073 12.6668 TIMING: 46720 CPU: 122.184, 0.00253216/step Wall: 122.184, 0.00253216/step, 5.62701e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 46720 337.8823 1049.3236 1668.0938 49.6276 -259202.9765 29692.9385 67.0101 0.0000 15376.7787 -210961.3220 133.3554 -226338.1007 -210914.2103 133.5619 -165.9394 -129.5870 535697.1074 11.1395 11.3024 PRESSURE: 46760 -103.201 48.9656 -17.5065 -3.66026 -183.524 59.5245 -86.1365 53.4698 18.9829 GPRESSURE: 46760 -38.78 11.3293 3.53347 16.8472 -180.155 -38.652 -35.0722 62.1191 68.7211 PRESSAVG: 46760 -34.4143 10.5491 -32.6485 -29.4723 -31.234 62.6187 -78.99 66.397 47.0697 GPRESSAVG: 46760 -31.1185 14.3871 -33.3578 -30.1722 -31.3135 63.5958 -72.2906 68.4329 44.1329 TIMING: 46760 CPU: 122.285, 0.00254473/step Wall: 122.285, 0.00254473/step, 2.82748e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 46760 366.0970 1062.6703 1663.5395 49.5780 -259421.2280 29866.6056 71.3707 0.0000 15410.7086 -210930.6583 133.6497 -226341.3669 -210888.1371 133.9098 -89.2474 -50.0715 535684.7353 -6.1929 -6.0997 PRESSURE: 46800 60.811 201.699 38.922 102.745 2.0981 205.09 -103.264 213.183 6.34567 GPRESSURE: 46800 52.6099 189.94 -24.7189 149.342 74.023 240.319 -74.7433 151.647 58.4401 PRESSAVG: 46800 14.022 129.092 20.8501 53.5348 -43.6688 52.4961 -80.0014 55.0401 25.3115 GPRESSAVG: 46800 13.2205 124.7 14.4239 56.9963 -44.8424 56.6374 -70.2664 53.2535 27.3561 TIMING: 46800 CPU: 122.387, 0.0025473/step Wall: 122.387, 0.0025473/step, 0 hours remaining, 207.015625 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: 46800 340.7604 1063.7140 1673.0272 53.9041 -259455.0362 29945.5252 73.1672 0.0000 15393.6000 -210911.3382 133.5013 -226304.9382 -210863.8935 134.1054 23.0849 61.6910 535426.7137 -1.4451 -1.4219 TCL: Setting parameter langevintemp to 137 TCL: Setting parameter langevinpistontemp to 137 TCL: Running for 600 steps PRESSURE: 46800 65.5772 201.79 38.1003 102.835 -0.305274 203.531 -104.086 211.623 6.76078 GPRESSURE: 46800 52.7964 189.953 -24.9896 149.355 73.5732 240.458 -75.0141 151.784 58.7143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46800 340.7604 1063.7140 1673.0272 53.9041 -259455.0370 29945.5251 73.1672 0.0000 15393.1280 -210911.8110 133.4972 -226304.9390 -210864.3091 133.4972 24.0109 61.6946 535426.7137 24.0109 61.6946 PRESSURE: 46840 -30.5625 106.076 0.237334 -2.6449 51.9509 -13.3905 -118.076 15.9006 36.4711 GPRESSURE: 46840 -8.38159 129.405 70.7461 16.6891 85.342 -73.3705 -138.775 81.7198 101.848 PRESSAVG: 46840 -35.6673 101.196 -22.5066 8.20805 -29.0505 20.6996 -163.147 35.5293 93.9256 GPRESSAVG: 46840 -37.1364 104.963 -24.3109 7.35321 -29.2506 7.89355 -160.645 42.2173 96.4446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46840 CPU: 122.495, 0.00255313/step Wall: 122.495, 0.00255313/step, 0.000397154 hours remaining, 207.015625 MB of memory in use. ENERGY: 46840 350.2658 1046.3699 1673.9422 53.7046 -259341.4161 29896.7813 78.4549 0.0000 15369.9644 -210871.9329 133.2963 -226241.8973 -210823.5894 133.8880 19.2865 59.6026 535794.1502 9.7359 10.0192 PRESSURE: 46880 -123.053 150.027 -94.0502 -12.2021 -81.1349 -66.5053 -77.6142 -68.9976 -23.4486 GPRESSURE: 46880 -46.0202 134.472 -103.536 -93.4831 -77.9486 -70.3781 -103.883 -65.0978 12.7835 PRESSAVG: 46880 -18.5142 103.056 -32.5813 -40.6222 26.0089 25.8345 -83.9868 49.1133 -27.5647 GPRESSAVG: 46880 -17.9963 95.0358 -17.2445 -46.0488 26.9423 36.076 -101.509 43.2913 -29.5493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46880 CPU: 122.597, 0.00254841/step Wall: 122.597, 0.00254841/step, 0.000368104 hours remaining, 207.015625 MB of memory in use. ENERGY: 46880 341.6747 1076.5273 1665.4249 48.1584 -259310.7261 29769.7678 79.4981 0.0000 15496.5589 -210833.1160 134.3942 -226329.6749 -210784.2708 134.1444 -75.8789 -37.0617 536192.9627 -6.6900 -6.8678 PRESSURE: 46920 -155.458 93.7658 -115.596 -68.4261 -22.3861 41.4811 -25.1884 6.22083 64.513 GPRESSURE: 46920 -115.442 42.7309 -115.596 -41.9929 30.8304 -14.3331 -26.9919 9.60013 98.6927 PRESSAVG: 46920 -51.2513 160.493 -36.9418 -1.80572 -0.0329015 -10.3828 27.2271 -29.3639 120.822 GPRESSAVG: 46920 -53.913 165.561 -47.5825 -4.86919 4.74842 -11.2062 32.7203 -28.9455 118.593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46920 CPU: 122.699, 0.00253823/step Wall: 122.699, 0.00253823/step, 0.000338431 hours remaining, 207.015625 MB of memory in use. ENERGY: 46920 349.3065 1065.2724 1671.1023 50.7481 -259456.0486 29968.4474 80.2370 0.0000 15493.5049 -210777.4301 134.3677 -226270.9349 -210728.1543 134.5138 -37.7772 4.6938 535881.7383 23.1792 23.1428 PRESSURE: 46960 80.7228 81.5545 -158.079 38.4046 5.0887 152.191 -119.235 49.4776 -223.02 GPRESSURE: 46960 131.939 64.9717 -173.928 -16.565 48.5449 145.862 -60.941 41.3702 -196.901 PRESSAVG: 46960 9.98489 67.6907 -62.7923 -37.7171 35.185 84.5266 6.52768 16.3339 -53.9709 GPRESSAVG: 46960 12.641 65.8648 -64.1171 -36.6593 31.0631 79.6975 11.7991 19.9911 -53.309 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46960 CPU: 122.801, 0.00255106/step Wall: 122.801, 0.00255106/step, 0.000311796 hours remaining, 207.015625 MB of memory in use. ENERGY: 46960 350.1073 1026.3425 1675.4765 52.7591 -259284.8848 29785.4899 71.0534 0.0000 15508.9753 -210814.6808 134.5019 -226323.6561 -210767.6444 134.3356 -45.7362 -5.4725 535434.2508 -2.9337 -3.2016 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47000 -296.851 -6.136 23.8057 50.9146 -175.575 15.818 21.0648 -65.169 -136.134 GPRESSURE: 47000 -267.364 8.70005 73.883 58.594 -136.422 64.1961 26.3114 -115.101 -81.7893 PRESSAVG: 47000 -39.137 30.548 -65.8719 35.6754 -22.0545 76.5451 -55.6932 -22.1389 63.3905 GPRESSAVG: 47000 -37.6475 26.5146 -70.3445 46.7652 -23.9761 79.7224 -54.864 -30.0288 63.2695 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47000 CPU: 122.915, 0.00285803/step Wall: 122.915, 0.00285803/step, 0.000317559 hours remaining, 207.015625 MB of memory in use. ENERGY: 47000 364.5988 1058.2703 1685.1271 53.9976 -258979.5420 29481.6345 71.0247 0.0000 15478.6311 -210786.2580 134.2387 -226264.8891 -210739.9097 134.4946 -202.8535 -161.8585 535679.9343 0.7330 0.5486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040 28.6402 -39.9702 -14.1906 50.9724 -151.739 71.6981 -59.208 42.2526 -105.708 GPRESSURE: 47040 63.9839 -18.8839 -40.7173 66.5706 -101.556 36.4693 -87.342 97.2263 -83.1012 PRESSAVG: 47040 33.0291 47.7475 -63.4288 127.159 59.9571 79.9578 -87.2912 21.8529 -58.9592 GPRESSAVG: 47040 30.3057 52.0881 -60.3154 115.653 59.6003 73.4705 -91.3059 24.5477 -56.0153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47040 CPU: 123.024, 0.00271644/step Wall: 123.024, 0.00271644/step, 0.000271644 hours remaining, 207.015625 MB of memory in use. ENERGY: 47040 335.8351 1049.4312 1686.6482 53.6662 -259174.8085 29703.2496 70.2055 0.0000 15501.1250 -210774.6476 134.4338 -226275.7726 -210726.7962 134.5432 -76.2689 -40.2245 535199.8012 11.3423 11.2969 PRESSURE: 47080 150.838 71.9924 -40.6143 197.464 -34.6489 -73.6902 -110.154 -79.3107 81.9384 GPRESSURE: 47080 196.915 27.8393 4.75157 268.484 -5.28976 -61.1291 -138.045 -46.1222 120.701 PRESSAVG: 47080 33.4598 9.59985 46.3774 126.385 -21.2053 -52.6357 -7.98974 -62.0568 -30.6995 GPRESSAVG: 47080 30.7764 14.1615 46.3561 122.879 -20.0201 -40.7305 -13.5092 -65.7291 -29.6957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47080 CPU: 123.126, 0.00255845/step Wall: 123.126, 0.00255845/step, 0.000227418 hours remaining, 207.015625 MB of memory in use. ENERGY: 47080 342.3223 1097.2176 1667.3376 44.8332 -259446.0180 29960.5106 73.1275 0.0000 15500.6174 -210760.0517 134.4294 -226260.6692 -210712.4937 134.6148 66.0424 104.1090 534926.7818 -6.1483 -6.3131 PRESSURE: 47120 -271.189 87.2571 -26.1318 166.576 40.6607 69.2925 -49.2921 80.4481 -180.014 GPRESSURE: 47120 -225.191 133.857 -19.7702 212.794 72.6954 116.616 -31.0891 42.4399 -141.795 PRESSAVG: 47120 36.3854 26.5507 -32.6399 126.285 -68.8767 -17.1551 -84.8316 -15.2551 38.096 GPRESSAVG: 47120 37.4935 23.3374 -24.5087 134.501 -69.4274 -29.1546 -82.7582 -6.25962 36.9947 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47120 CPU: 123.228, 0.00256002/step Wall: 123.228, 0.00256001/step, 0.000199112 hours remaining, 207.015625 MB of memory in use. ENERGY: 47120 341.6595 1047.2472 1675.1947 55.2696 -259119.0938 29706.7194 75.2323 0.0000 15500.2948 -210717.4763 134.4266 -226217.7711 -210670.3082 134.2298 -136.8474 -98.0969 535634.0889 1.8682 1.6869 PRESSURE: 47160 -69.9427 113.115 -49.6792 87.6552 -216.737 -32.2895 -13.8128 -31.1238 -6.78626 GPRESSURE: 47160 -35.4847 127.122 -62.7205 35.7293 -185.14 -44.1811 -7.81937 17.9009 37.8849 PRESSAVG: 47160 -13.9276 171.06 -8.51847 200.63 16.8456 25.9361 3.40779 38.7343 41.0067 GPRESSAVG: 47160 -13.7261 168.925 -11.1763 203.144 18.458 37.7547 3.80206 33.5034 39.8002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47160 CPU: 123.33, 0.00255032/step Wall: 123.33, 0.00255032/step, 0.000170021 hours remaining, 207.015625 MB of memory in use. ENERGY: 47160 358.8154 1037.8991 1678.5161 53.5933 -259168.5452 29776.9027 71.4372 0.0000 15505.1776 -210686.2037 134.4689 -226191.3813 -210639.3520 134.8154 -97.8220 -60.9132 535412.7173 14.6416 14.8440 PRESSURE: 47200 -131.588 117.95 14.5758 28.6419 -121.389 71.1966 1.96205 16.3806 0.785828 GPRESSURE: 47200 -69.4442 153.44 0.115525 -1.63452 -120.701 66.7417 -7.7374 76.1049 49.3295 PRESSAVG: 47200 -38.0233 113.725 -62.5984 51.4306 -29.9156 29.347 -47.6423 -5.30976 85.4334 GPRESSAVG: 47200 -35.8207 124.594 -69.7171 42.3271 -31.9864 20.0035 -45.6108 -7.99371 85.8447 TIMING: 47200 CPU: 123.432, 0.00254484/step Wall: 123.432, 0.00254484/step, 0.00014138 hours remaining, 207.015625 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: 47200 358.4668 1048.9906 1681.2258 53.7693 -259321.5799 29839.3395 72.4524 0.0000 15553.5748 -210713.7606 134.8887 -226267.3354 -210665.2284 134.7207 -84.0638 -46.9387 535396.6740 5.8315 6.0125 PRESSURE: 47240 -86.6682 143.21 -57.4484 7.13971 230.526 25.8837 -108.56 -19.6283 11.1705 GPRESSURE: 47240 -58.4213 128.56 -121.115 -24.9679 266.98 13.6409 -122.159 1.75997 65.434 PRESSAVG: 47240 -77.1638 137.203 -22.1318 17.2985 -14.1368 109.837 -59.9047 60.1427 77.801 GPRESSAVG: 47240 -80.0976 133.855 -24.5705 20.5354 -11.5543 112.654 -57.3803 66.5017 76.7442 TIMING: 47240 CPU: 123.534, 0.00254638/step Wall: 123.534, 0.00254638/step, 0.000113172 hours remaining, 207.015625 MB of memory in use. ENERGY: 47240 339.1664 1054.0473 1660.9780 47.7346 -259394.0816 29963.1617 70.6207 0.0000 15553.6020 -210704.7709 134.8889 -226258.3728 -210656.2698 134.6602 51.6761 91.3310 535109.7047 -4.4999 -4.9693 PRESSURE: 47280 -78.4708 109.634 -50.0785 13.3377 -156.432 133.458 -131.786 101.484 -24.155 GPRESSURE: 47280 -29.5363 120.4 -72.301 84.4018 -149.413 137.839 -78.4672 107.545 32.1849 PRESSAVG: 47280 -44.8105 39.6554 -83.2549 -69.0249 9.06665 90.7742 -154.717 53.9696 79.7892 GPRESSAVG: 47280 -44.7674 35.5542 -75.5502 -75.8036 9.28961 90.0649 -159.107 48.8906 79.6223 TIMING: 47280 CPU: 123.636, 0.00254237/step Wall: 123.636, 0.00254237/step, 8.47455e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 47280 340.6994 1068.9317 1663.3324 52.9131 -259287.6701 29794.9762 76.0641 0.0000 15627.9441 -210662.8090 135.5336 -226290.7531 -210613.3358 135.0903 -86.3528 -48.9216 535315.4408 14.6818 14.7149 PRESSURE: 47320 -51.051 -22.5821 -103.435 -79.2862 109.043 39.4422 -109.442 14.0427 -15.874 GPRESSURE: 47320 4.07387 -48.4362 -140.011 -56.5291 115.613 -105.708 -95.737 26.7814 43.2762 PRESSAVG: 47320 4.63334 63.2814 -113.868 -10.2502 10.5211 13.7935 -161.792 -20.3334 39.0234 GPRESSAVG: 47320 8.30374 64.0303 -116.916 -4.38267 8.50274 12.3101 -153.746 -18.6014 37.1953 TIMING: 47320 CPU: 123.738, 0.00255193/step Wall: 123.738, 0.00255193/step, 5.67095e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 47320 352.9526 1054.3213 1677.0911 51.5172 -259407.2846 29912.7389 80.6558 0.0000 15638.9123 -210639.0954 135.6288 -226278.0077 -210590.5221 135.1642 14.0395 54.3210 534871.2015 18.0593 18.0006 PRESSURE: 47360 88.7796 212.641 -106.841 167.307 30.0873 -123.687 23.9082 -152.914 131.306 GPRESSURE: 47360 159.827 178.022 -165.295 162.628 49.799 -87.8024 -9.32818 -227.572 157.261 PRESSAVG: 47360 48.6862 78.3923 -20.807 28.4839 -69.9281 -18.6878 36.3099 -43.2976 -49.9606 GPRESSAVG: 47360 47.3666 73.9224 -25.2822 29.5602 -67.7946 -16.6451 34.1141 -43.8913 -50.2823 TIMING: 47360 CPU: 123.84, 0.00255133/step Wall: 123.84, 0.00255133/step, 2.83481e-05 hours remaining, 207.015625 MB of memory in use. ENERGY: 47360 359.3012 1066.5179 1659.0576 56.9433 -259435.8490 30012.9081 76.3100 0.0000 15550.9142 -210653.8967 134.8656 -226204.8109 -210604.0122 135.4463 83.3911 122.2957 534974.7249 -23.7342 -23.5701 PRESSURE: 47400 169.32 33.5448 -155.048 13.928 -68.4142 89.0408 28.3362 12.0247 -131.126 GPRESSURE: 47400 207.323 72.3346 -144.065 32.4382 -81.3183 101.171 -29.3857 -57.5705 -55.6984 PRESSAVG: 47400 41.8743 90.5116 -89.7553 52.9535 32.7699 43.5982 75.9212 -8.03154 -76.1854 GPRESSAVG: 47400 44.7834 89.977 -83.0523 54.5133 31.442 46.6074 73.9466 -15.3337 -78.9337 TIMING: 47400 CPU: 123.942, 0.00253931/step Wall: 123.942, 0.00253931/step, 0 hours remaining, 207.015625 MB of memory in use. ENERGY: 47400 337.3904 1061.7735 1678.8883 46.5814 -259230.0820 29876.2113 78.0148 0.0000 15533.0917 -210618.1306 134.7110 -226151.2223 -210570.4646 134.8835 -10.0736 23.4355 535249.9977 -0.5138 -0.9028 TCL: Setting parameter langevintemp to 138 TCL: Setting parameter langevinpistontemp to 138 TCL: Running for 600 steps PRESSURE: 47400 163.164 33.8326 -154.6 14.2158 -71.6468 91.0147 28.7842 13.9984 -134.101 GPRESSURE: 47400 207.214 72.2077 -144.128 32.3114 -81.3721 101.558 -29.448 -57.1839 -55.8017 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 47400 337.3904 1061.7735 1678.8883 46.5814 -259230.0821 29876.2114 78.0148 0.0000 15532.6251 -210618.5972 134.7070 -226151.2223 -210570.8702 134.7070 -14.1947 23.3467 535249.9977 -14.1947 23.3467 PRESSURE: 47440 -97.6897 54.396 -1.20307 87.6891 59.9369 104.799 171.983 -15.9283 -203.481 GPRESSURE: 47440 -65.1146 148.689 11.3859 20.1463 103.217 142.831 105.631 12.6721 -169.406 PRESSAVG: 47440 57.2184 53.5434 -143.225 64.6231 46.8314 56.0793 40.1299 -44.3977 -109.616 GPRESSAVG: 47440 53.0716 51.9433 -144.552 64.8009 47.1043 54.7759 38.7326 -43.1919 -105.536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47440 CPU: 124.049, 0.00253898/step Wall: 124.049, 0.00253898/step, 0.000394952 hours remaining, 207.015625 MB of memory in use. ENERGY: 47440 347.1074 1043.3148 1683.0425 53.1698 -259096.5503 29726.3835 75.8871 0.0000 15600.2186 -210567.4266 135.2932 -226167.6453 -210521.2135 135.1858 -80.4113 -43.7678 535224.3378 -1.8555 -1.7867 PRESSURE: 47480 17.6848 -42.728 -72.6315 -32.9003 51.4338 171.82 23.0415 88.7269 12.7397 GPRESSURE: 47480 78.3952 69.563 -130.896 -77.3923 104.205 112.809 11.2649 122.601 13.6813 PRESSAVG: 47480 -41.8324 38.1032 8.24964 61.0111 43.2231 84.8117 143.192 -24.726 12.3833 GPRESSAVG: 47480 -43.5493 53.0332 7.05381 53.207 44.7763 85.9395 142.257 -22.6537 14.064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47480 CPU: 124.15, 0.00253604/step Wall: 124.15, 0.00253604/step, 0.000366318 hours remaining, 207.015625 MB of memory in use. ENERGY: 47480 354.7243 1055.8401 1673.9728 49.3246 -259307.0741 29939.1564 79.4429 0.0000 15628.7380 -210525.8749 135.5405 -226154.6130 -210475.1949 135.3884 27.2861 65.4272 535313.4259 4.5913 5.0970 PRESSURE: 47520 -66.9009 0.260946 77.7496 -7.14824 132.013 173.241 107.66 142.963 77.5607 GPRESSURE: 47520 -13.5655 -32.5362 100.088 63.6844 116.711 158.525 165.287 155.567 153.664 PRESSAVG: 47520 -97.9811 -0.386424 -28.3044 1.87101 -10.455 89.1714 28.0752 32.5694 104.214 GPRESSAVG: 47520 -92.617 -2.6987 -26.5389 6.66833 -12.7004 90.0313 32.8744 29.6588 102.037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47520 CPU: 124.252, 0.00254388/step Wall: 124.252, 0.00254388/step, 0.000339184 hours remaining, 207.015625 MB of memory in use. ENERGY: 47520 348.1040 1081.3142 1685.9968 54.6535 -259422.8662 29997.3470 78.8128 0.0000 15668.9605 -210507.6773 135.8894 -226176.6378 -210462.0573 135.6297 47.5578 85.6029 534995.2172 -1.4072 -1.0933 PRESSURE: 47560 -257.028 -76.0978 -121.744 -77.4467 -207.679 76.7428 -122.019 79.307 47.1537 GPRESSURE: 47560 -235.055 -48.7038 -95.1199 -63.9523 -166.527 121.207 -142.581 48.469 93.3357 PRESSAVG: 47560 -74.0734 15.1688 -33.747 11.4438 -5.95629 109.842 -18.8313 100.653 91.9883 GPRESSAVG: 47560 -75.9997 7.19054 -36.3799 17.4649 -3.17893 109.809 -24.6589 100.357 90.2467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47560 CPU: 124.354, 0.00255819/step Wall: 124.354, 0.00255819/step, 0.000312668 hours remaining, 207.015625 MB of memory in use. ENERGY: 47560 345.3722 1054.8111 1681.1094 53.0415 -258927.3432 29590.9090 79.2043 0.0000 15618.9747 -210503.9210 135.4558 -226122.8957 -210458.7578 135.8007 -139.1844 -102.7486 535797.2146 3.9862 3.6893 PRESSURE: 47600 -31.9956 42.8839 33.4833 12.1748 76.7365 -28.629 -69.687 -30.7239 -75.0287 GPRESSURE: 47600 -9.76566 99.4251 27.2318 -20.2555 105.803 -12.583 -88.8787 -49.5654 -13.5909 PRESSAVG: 47600 -27.4621 -9.96973 -2.05585 -28.9993 15.2099 24.7284 -53.0816 26.3398 37.5835 GPRESSAVG: 47600 -26.8235 -12.4405 -6.47514 -30.7528 9.15841 26.5676 -47.1048 25.2609 43.3687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47600 CPU: 124.456, 0.00254959/step Wall: 124.456, 0.00254959/step, 0.000283287 hours remaining, 207.015625 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: 47600 341.3116 1064.8065 1667.3251 55.4349 -259073.7400 29707.9306 79.4835 0.0000 15681.3880 -210476.0598 135.9971 -226157.4478 -210427.4287 135.6695 -10.0959 27.4822 535000.8956 8.4437 8.5679 PRESSURE: 47640 -289.87 66.0378 52.3486 -34.0594 -119.453 58.8766 -73.8242 17.5882 -119.506 GPRESSURE: 47640 -252.679 98.4947 22.672 -14.6178 -70.7988 93.3294 -82.0821 -27.3195 -93.4363 PRESSAVG: 47640 -27.8079 23.5471 15.8841 -41.0602 118.991 39.9714 -98.6239 20.0151 -66.6628 GPRESSAVG: 47640 -30.639 31.5616 20.0721 -45.161 122.34 41.6715 -107.39 20.8157 -67.2581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47640 CPU: 124.559, 0.00256189/step Wall: 124.559, 0.00256189/step, 0.000256189 hours remaining, 207.015625 MB of memory in use. ENERGY: 47640 356.3598 1058.4867 1648.3176 52.6055 -258986.3387 29589.3032 73.1312 0.0000 15716.5535 -210491.5812 136.3021 -226208.1346 -210443.1863 135.8546 -176.2761 -138.9713 535111.0409 8.1733 8.1475 PRESSURE: 47680 204.813 143.39 72.5272 -11.9998 99.9556 90.5963 -64.4891 40.6907 276.038 GPRESSURE: 47680 256.652 215.495 127.516 -79.1445 128.182 87.8192 -137.729 29.6374 318.352 PRESSAVG: 47680 8.60038 119.865 37.4028 -6.96433 -35.4242 24.5737 -103.403 -26.5609 24.7258 GPRESSAVG: 47680 12.1317 116.527 35.8068 -4.61539 -32.7116 21.9619 -95.7833 -17.4574 19.1689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47680 CPU: 124.662, 0.00256791/step Wall: 124.662, 0.00256791/step, 0.000228258 hours remaining, 207.015625 MB of memory in use. ENERGY: 47680 334.8222 1050.5373 1683.6607 57.0078 -259470.3679 30097.3123 77.8129 0.0000 15667.2965 -210501.9181 135.8749 -226169.2146 -210454.2279 135.8817 193.6025 234.3955 534417.2768 -0.6994 -0.4703 PRESSURE: 47720 -73.8922 88.2726 -85.836 -4.5501 -5.8017 38.8203 -125.545 21.0084 -9.44824 GPRESSURE: 47720 -23.157 75.8072 -74.8738 27.8248 46.8767 5.4152 -133.596 1.21792 2.28497 PRESSAVG: 47720 3.67305 126.546 12.0309 -8.3121 -42.619 13.3827 -72.0992 -16.2485 44.5757 GPRESSAVG: 47720 -1.49279 132.426 10.7689 -13.5222 -45.9256 15.4492 -70.4188 -19.4774 52.1966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47720 CPU: 124.764, 0.00256133/step Wall: 124.764, 0.00256133/step, 0.000199215 hours remaining, 207.042969 MB of memory in use. ENERGY: 47720 343.4773 1072.0528 1678.6990 48.9710 -259206.9473 29846.7572 77.2464 0.0000 15633.1129 -210506.6308 135.5785 -226139.7437 -210455.8301 135.5914 -29.7140 8.6682 535069.1608 1.8766 1.5928 PRESSURE: 47760 -100.159 128.961 2.89783 145.962 -162.065 55.4326 32.4979 39.7331 -66.1315 GPRESSURE: 47760 -30.2027 151.116 62.2718 149.884 -139.242 21.4115 26.5956 53.3503 -47.6161 PRESSAVG: 47760 -26.1635 63.1897 -31.5111 31.1204 10.8686 65.0491 -27.721 42.9945 -2.1792 GPRESSAVG: 47760 -24.2126 53.4124 -25.3792 37.8048 8.90038 55.2474 -26.601 44.0413 -3.25689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47760 CPU: 124.866, 0.0025477/step Wall: 124.866, 0.0025477/step, 0.000169847 hours remaining, 207.042969 MB of memory in use. ENERGY: 47760 343.4215 1052.8598 1668.3955 50.2074 -258936.7997 29639.4802 68.6513 0.0000 15653.8424 -210459.9416 135.7582 -226113.7840 -210414.9811 135.7431 -109.4519 -72.3535 535105.5748 -5.8247 -6.1897 PRESSURE: 47800 -36.8513 46.742 -51.7483 145.348 232.131 -80.996 26.619 -84.6939 99.4566 GPRESSURE: 47800 -16.7047 17.2317 -102.203 202.593 294.064 -51.4937 30.7486 -123.999 117.157 PRESSAVG: 47800 6.73399 77.7888 -15.0606 142.291 -23.8895 -66.8061 41.2873 -74.2053 -2.84402 GPRESSAVG: 47800 8.15114 80.5326 -17.3122 143.101 -24.5032 -64.0551 39.2345 -73.3297 -4.7126 TIMING: 47800 CPU: 124.968, 0.0025448/step Wall: 124.968, 0.0025448/step, 0.000141378 hours remaining, 207.042969 MB of memory in use. ENERGY: 47800 342.9690 1071.4409 1663.1139 51.9224 -259072.1609 29771.9953 74.8513 0.0000 15655.6631 -210440.2050 135.7740 -226095.8681 -210394.2280 135.5453 98.2454 131.5055 534842.8837 -6.6665 -7.0216 PRESSURE: 47840 12.2581 74.7298 -85.6647 189.192 -48.9539 -65.7615 -18.994 -93.809 -271.699 GPRESSURE: 47840 49.0981 147.875 -101.78 180.962 -10.2052 -59.618 -9.54446 -73.5124 -235.634 PRESSAVG: 47840 16.9871 44.8327 -116.911 158.302 25.9654 -45.3077 -38.8695 -56.8498 -15.55 GPRESSAVG: 47840 17.363 50.5544 -115.266 154.613 26.348 -42.5225 -47.8324 -58.6634 -15.5812 TIMING: 47840 CPU: 125.07, 0.00256039/step Wall: 125.07, 0.00256038/step, 0.000113795 hours remaining, 207.042969 MB of memory in use. ENERGY: 47840 335.3027 1081.4596 1665.3194 56.0751 -258897.9207 29581.5194 79.3183 0.0000 15663.5972 -210435.3290 135.8428 -226098.9262 -210384.5579 135.5882 -102.7983 -65.5804 535474.5276 9.1342 9.3766 PRESSURE: 47880 -144.402 -103.737 -101.778 -71.9129 -185.131 25.0829 -81.7589 -42.6059 -230.937 GPRESSURE: 47880 -136.141 -99.9149 -96.3083 -98.4754 -170.04 31.2359 -129.599 -80.5866 -157.758 PRESSAVG: 47880 -57.4094 -4.51645 -17.0438 72.067 8.41202 48.5042 29.9254 0.0721409 12.9989 GPRESSAVG: 47880 -59.8731 -14.5575 -21.3386 71.7085 11.2597 41.989 34.943 11.2454 11.9363 TIMING: 47880 CPU: 125.173, 0.00256823/step Wall: 125.173, 0.00256823/step, 8.56077e-05 hours remaining, 207.042969 MB of memory in use. ENERGY: 47880 336.9295 1080.5112 1675.3161 51.9961 -258859.2717 29555.4612 77.1557 0.0000 15699.7079 -210382.1940 136.1560 -226081.9019 -210336.4092 136.0234 -186.8231 -154.6462 535984.4211 -11.9995 -12.2257 PRESSURE: 47920 -283.644 1.01636 -32.1821 -63.4395 -14.9823 -10.1209 -59.2582 -83.1285 73.0958 GPRESSURE: 47920 -242.835 70.6546 74.1593 -115.794 -13.5274 65.6981 -93.1069 -125.638 145.05 PRESSAVG: 47920 -39.9231 71.7812 -10.7814 52.2013 24.1701 60.3765 -27.3316 -8.99209 10.8154 GPRESSAVG: 47920 -34.4178 81.3213 -16.1478 48.9602 18.1309 64.6602 -19.2498 -19.5113 11.0459 TIMING: 47920 CPU: 125.275, 0.00256201/step Wall: 125.275, 0.00256201/step, 5.69334e-05 hours remaining, 207.042969 MB of memory in use. ENERGY: 47920 344.5989 1056.5040 1675.3114 53.4964 -259088.6444 29800.4974 73.2349 0.0000 15722.5019 -210362.4995 136.3537 -226085.0014 -210311.6743 135.9450 -75.1769 -37.1041 535381.5509 -1.6459 -1.7470 PRESSURE: 47960 -81.9678 82.2405 60.3107 -50.3871 123.84 -1.34392 54.1135 -81.1485 -283.979 GPRESSURE: 47960 -37.3308 79.9731 39.6038 -45.7831 159.382 39.9697 -23.7272 -148.993 -256.896 PRESSAVG: 47960 -127.848 47.3786 -21.9097 -50.1285 75.6386 39.1113 -26.0405 -38.2959 33.3422 GPRESSAVG: 47960 -130.162 46.9329 -17.9213 -49.5032 80.6814 44.06 -30.3998 -40.4417 29.4034 TIMING: 47960 CPU: 125.377, 0.00254677/step Wall: 125.377, 0.00254677/step, 2.82974e-05 hours remaining, 207.042969 MB of memory in use. ENERGY: 47960 354.2001 1034.1919 1676.7122 59.2094 -259174.8065 29839.8445 78.6630 0.0000 15743.0560 -210388.9295 136.5319 -226131.9855 -210344.6558 136.2021 -80.7025 -44.9484 535492.3741 -6.2892 -6.6924 PRESSURE: 48000 58.8972 113.946 -86.692 0.843016 61.0272 56.2359 -94.1461 9.93258 209.519 GPRESSURE: 48000 80.2218 102.49 -134.096 -31.9308 95.1748 50.1921 -81.5215 -43.3767 261.038 PRESSAVG: 48000 -65.4432 34.8355 29.9989 -95.3631 -19.8257 54.0101 24.7649 -17.3543 63.4217 GPRESSAVG: 48000 -67.6606 29.1818 30.5971 -91.0343 -19.0486 54.3205 23.9963 -19.7776 64.3891 TIMING: 48000 CPU: 125.481, 0.00258943/step Wall: 125.481, 0.00258943/step, 0 hours remaining, 207.042969 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: 48000 328.7661 1040.3134 1679.0045 55.7200 -259126.3831 29859.7269 77.6805 0.0000 15737.0198 -210348.1519 136.4796 -226085.1717 -210298.6953 136.1878 109.8146 145.4783 535225.0284 -7.2824 -7.4400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 139 TCL: Setting parameter langevinpistontemp to 139 TCL: Running for 600 steps PRESSURE: 48000 60.0964 113.54 -87.3959 0.437189 56.7049 56.0643 -94.8497 9.7609 212.23 GPRESSURE: 48000 80.2284 102.773 -134.205 -31.6474 95.5705 50.0418 -81.6298 -43.527 260.776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 328.7661 1040.3134 1679.0045 55.7200 -259126.3826 29859.7270 77.6805 0.0000 15736.5500 -210348.6211 136.4755 -226085.1711 -210300.6089 136.4755 109.6770 145.5251 535225.0284 109.6770 145.5251 PRESSURE: 48040 -60.6325 18.8793 37.9473 -67.639 -43.5457 95.8206 47.2512 71.6054 -55.1105 GPRESSURE: 48040 -1.77205 -14.1596 -27.5501 -30.7213 -26.6733 87.5654 12.5222 72.1842 -22.534 PRESSAVG: 48040 25.1592 73.9034 -47.5753 -29.155 30.585 -6.62695 -45.9545 -40.709 -36.6824 GPRESSAVG: 48040 24.4806 73.852 -46.5687 -26.979 27.936 -6.00639 -43.4375 -46.5306 -34.1584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48040 CPU: 125.618, 0.0025543/step Wall: 125.618, 0.0025543/step, 0.000397336 hours remaining, 207.031250 MB of memory in use. ENERGY: 48040 334.8438 1051.7769 1671.9676 55.1934 -258997.9812 29688.4359 73.6067 0.0000 15747.1885 -210374.9684 136.5678 -226122.1569 -210328.4575 136.4478 -53.0962 -16.9931 535469.0337 6.3539 6.0861 PRESSURE: 48080 6.33884 147.634 6.96672 160.585 63.0373 42.7594 3.59391 17.911 -73.2557 GPRESSURE: 48080 22.1301 126.93 32.149 148.675 108.244 63.2668 34.1942 31.05 -13.4773 PRESSAVG: 48080 44.4222 87.9721 0.143301 52.0636 21.4285 21.8874 15.781 -1.11461 -57.8745 GPRESSAVG: 48080 42.4248 96.8164 3.06833 47.8646 19.6068 15.9994 6.9496 2.00507 -52.8769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48080 CPU: 125.721, 0.00256199/step Wall: 125.721, 0.00256199/step, 0.000370065 hours remaining, 207.031250 MB of memory in use. ENERGY: 48080 343.4099 1050.9336 1686.5431 55.5646 -259066.0232 29788.4368 74.4099 0.0000 15716.0914 -210350.6339 136.2981 -226066.7254 -210298.8799 136.1999 -1.2932 38.9656 535183.6615 2.6588 3.0516 PRESSURE: 48120 84.7358 31.2272 86.3282 78.1195 -72.7693 64.7412 77.1554 43.595 -102.566 GPRESSURE: 48120 99.9598 113.13 60.316 -15.2462 -26.5864 85.6723 109.346 9.7694 -59.3589 PRESSAVG: 48120 38.8583 45.8027 62.0083 86.04 -18.9607 98.381 56.7292 74.3708 30.9412 GPRESSAVG: 48120 42.0325 42.3849 62.5593 91.839 -16.2855 103.392 57.0102 75.1698 24.6857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48120 CPU: 125.823, 0.00254803/step Wall: 125.823, 0.00254803/step, 0.000339737 hours remaining, 207.031250 MB of memory in use. ENERGY: 48120 330.9064 1076.0402 1687.2889 52.0164 -259112.6929 29759.5021 75.8198 0.0000 15745.7480 -210385.3712 136.5553 -226131.1192 -210336.5262 136.1106 -30.1999 4.6715 535487.4691 16.9463 16.8109 PRESSURE: 48160 -155.577 3.80624 -1.41601 106.593 -61.6019 -26.7687 -43.8326 -52.1684 -140.089 GPRESSURE: 48160 -90.4193 -54.9409 31.2639 152.116 -37.0464 -52.2801 -61.6777 -15.1366 -116.037 PRESSAVG: 48160 -37.4545 13.693 21.9854 81.7177 36.9241 -27.8114 -6.76098 -58.7795 16.5802 GPRESSAVG: 48160 -37.0514 8.395 12.2924 78.3031 34.3106 -33.9945 -2.25011 -57.2138 19.4737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48160 CPU: 125.924, 0.0025419/step Wall: 125.924, 0.0025419/step, 0.000310677 hours remaining, 207.031250 MB of memory in use. ENERGY: 48160 348.7429 1045.2084 1689.7604 52.8831 -259058.7861 29720.8442 73.8459 0.0000 15754.1708 -210373.3303 136.6283 -226127.5011 -210322.5769 136.2768 -119.0893 -81.1675 535559.6817 5.3499 5.5776 PRESSURE: 48200 -37.9705 85.6022 55.2207 196.941 -68.1725 -101.758 33.5001 -104.178 71.374 GPRESSURE: 48200 1.26265 90.8397 65.9129 147.106 -18.9641 -74.0871 11.3831 -159.951 89.0392 PRESSAVG: 48200 79.4551 43.3988 -42.0167 163.279 -88.6098 -43.2927 -84.7984 -50.5661 10.1148 GPRESSAVG: 48200 77.6491 48.2678 -27.0614 158.559 -84.0282 -37.5378 -92.0811 -40.3815 6.32644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48200 CPU: 126.026, 0.00254217/step Wall: 126.026, 0.00254218/step, 0.000282464 hours remaining, 207.042969 MB of memory in use. ENERGY: 48200 351.3583 1055.5831 1672.6354 54.8567 -259021.2013 29779.2700 72.9269 0.0000 15683.2722 -210351.2987 136.0135 -226034.5709 -210302.2959 136.4844 -11.5897 23.7792 535216.9118 0.3201 -0.0175 LDB: ============= START OF LOAD BALANCING ============== 129.579 LDB: ============== END OF LOAD BALANCING =============== 129.579 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.58 PRESSURE: 48240 36.6624 46.287 -252.472 103.274 64.5674 -66.8401 -209.164 -69.4355 92.7265 GPRESSURE: 48240 48.867 127.024 -288.464 56.7132 134.255 -20.497 -175.78 -55.6169 136.423 PRESSAVG: 48240 -50.5164 -5.71059 -96.1559 79.2692 35.628 -72.5732 -83.923 -72.6298 3.88825 GPRESSAVG: 48240 -48.4668 -6.67518 -104.775 84.1246 33.3752 -70.5685 -74.861 -77.8315 5.03831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48240 CPU: 126.129, 0.00258073/step Wall: 126.129, 0.00258073/step, 0.000258073 hours remaining, 207.871094 MB of memory in use. ENERGY: 48240 344.8569 1069.3290 1668.0019 54.3942 -259206.2392 29986.6050 73.7602 0.0000 15648.1662 -210361.1259 135.7090 -226009.2920 -210315.0087 136.2895 64.6521 106.5150 534532.8021 -3.6667 -3.3511 PRESSURE: 48280 -33.5282 -87.0305 -21.6212 -106.532 49.6305 69.1746 57.8456 10.3137 -51.3656 GPRESSURE: 48280 -42.5343 -66.0901 -60.8663 -135.387 122.163 97.9297 104.353 55.1888 2.59167 PRESSAVG: 48280 -93.2753 33.4642 -78.6744 46.1744 13.8133 -12.6768 -10.0236 -39.437 73.0316 GPRESSAVG: 48280 -94.7087 32.3264 -74.4059 43.9894 14.7524 -20.764 -7.24608 -39.7271 74.1789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48280 CPU: 126.231, 0.00254916/step Wall: 126.231, 0.00254915/step, 0.000226592 hours remaining, 208.074219 MB of memory in use. ENERGY: 48280 329.1933 1088.1269 1663.5184 57.6934 -258942.4899 29734.2509 77.8233 0.0000 15637.7736 -210354.1100 135.6189 -225991.8836 -210307.6583 136.3203 -11.7544 27.4068 534420.0846 -2.1435 -1.9258 LDB: ============= START OF LOAD BALANCING ============== 129.835 LDB: Largest compute 5788 load 0.018041 is 15.3% of average load 0.118107 LDB: Average compute 0.001326 is 1.1% of average load 0.118107 LDB: TIME 129.839 LOAD: AVG 0.118107 MAX 0.163539 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.074 MB LDB: TIME 129.839 LOAD: AVG 0.118107 MAX 0.163539 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 129.839 LOAD: AVG 0.118107 MAX 0.163539 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: ============== END OF LOAD BALANCING =============== 129.841 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.846 PRESSURE: 48320 74.0621 148.993 4.49034 83.463 39.5194 -120.583 16.1379 -194.781 110.758 GPRESSURE: 48320 113.953 84.2694 54.8897 117.319 76.2726 -152.71 -12.138 -123.759 154.097 PRESSAVG: 48320 -91.8006 86.7753 -74.9059 37.3706 65.9379 7.02052 -28.3914 -63.4473 27.3969 GPRESSAVG: 48320 -91.3941 87.7742 -74.0329 35.9064 69.394 7.69656 -35.256 -67.1292 23.5271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48320 CPU: 126.344, 0.00281961/step Wall: 126.344, 0.00281961/step, 0.000219303 hours remaining, 208.773438 MB of memory in use. ENERGY: 48320 341.1836 1067.6875 1670.8225 49.9581 -259236.6050 29891.0951 72.2548 0.0000 15820.4372 -210323.1662 137.2030 -226143.6034 -210278.4007 136.5252 74.7800 114.7741 534046.3038 0.5114 0.5090 PRESSURE: 48360 -231.804 107.724 -100.229 49.9526 -110.37 65.9382 -163.311 16.6097 -246.486 GPRESSURE: 48360 -172.715 118.059 -46.6231 28.8178 -93.3483 13.7368 -220.77 64.589 -210.069 PRESSAVG: 48360 43.5857 53.8213 39.0999 -13.5964 -35.4109 -13.427 5.59358 -72.0792 -4.57705 GPRESSAVG: 48360 45.4312 52.624 35.0097 -15.4024 -39.5311 -10.4021 4.0621 -71.743 -3.05345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48360 CPU: 126.447, 0.00256383/step Wall: 126.447, 0.00256383/step, 0.000170922 hours remaining, 208.773438 MB of memory in use. ENERGY: 48360 365.5894 1073.0677 1679.3906 54.2361 -258890.9954 29534.3153 73.5070 0.0000 15836.5393 -210274.3500 137.3427 -226110.8893 -210223.2163 136.5181 -196.2199 -158.7108 534860.6133 1.1993 0.9489 PRESSURE: 48400 -126.861 80.5926 80.8069 32.4297 23.3659 6.0057 19.2447 -47.186 75.6711 GPRESSURE: 48400 -67.1506 19.1228 78.6129 111.746 71.354 -11.0502 1.00989 -1.73151 91.489 PRESSAVG: 48400 17.7288 56.4595 64.9588 8.26844 23.5017 -13.9124 2.81565 -65.943 -5.62107 GPRESSAVG: 48400 19.0949 52.5099 68.6629 9.47374 19.2535 -16.7321 3.36312 -63.564 -2.60266 TIMING: 48400 CPU: 126.548, 0.00253677/step Wall: 126.548, 0.00253677/step, 0.000140932 hours remaining, 208.773438 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: 48400 348.0538 1048.6342 1669.1436 52.5533 -259078.8041 29836.6742 72.8940 0.0000 15761.6309 -210289.2203 136.6930 -226050.8512 -210241.0673 136.4863 -9.2747 31.8975 535276.4755 11.8698 11.9152 PRESSURE: 48440 -164.99 -26.4387 39.6027 -49.303 -194.936 -59.9665 28.3169 -55.1099 -331.488 GPRESSURE: 48440 -149.769 8.21014 5.61235 -25.8483 -148.736 -43.1097 67.5991 -104.806 -281.339 PRESSAVG: 48440 26.9783 146.098 -24.0227 101.06 76.5959 -28.4755 -65.7918 -44.537 -50.1239 GPRESSAVG: 48440 26.5748 145.701 -28.3193 107.285 77.603 -21.8411 -61.0373 -44.0789 -51.0541 TIMING: 48440 CPU: 126.65, 0.00255894/step Wall: 126.65, 0.00255894/step, 0.000113731 hours remaining, 208.773438 MB of memory in use. ENERGY: 48440 344.9751 1039.2087 1662.0504 54.7045 -258610.4174 29501.9324 74.2386 0.0000 15654.3303 -210278.9774 135.7625 -225933.3077 -210231.9260 136.5511 -230.4715 -193.2815 535719.6082 17.8168 17.7079 PRESSURE: 48480 237.607 48.7226 -63.1949 62.9543 119.182 58.3512 -43.1213 86.3168 69.2437 GPRESSURE: 48480 255.608 39.3228 -101.364 24.0482 154.765 54.9749 7.46703 25.7661 133.254 PRESSAVG: 48480 17.3637 24.0317 -59.1663 22.2976 -44.7096 -46.2823 -53.0003 -37.413 -19.1619 GPRESSAVG: 48480 14.0715 27.692 -62.0289 19.5474 -42.2414 -51.1545 -51.5656 -40.6502 -17.6265 TIMING: 48480 CPU: 126.752, 0.00254533/step Wall: 126.752, 0.00254533/step, 8.48444e-05 hours remaining, 208.773438 MB of memory in use. ENERGY: 48480 343.9539 1064.3029 1675.3911 53.4212 -259289.1101 30031.3835 76.3575 0.0000 15767.0064 -210277.2936 136.7397 -226044.3001 -210227.8549 136.3952 142.0111 181.2090 534311.4514 -15.5026 -15.2655 PRESSURE: 48520 2.8748 28.986 -54.0549 28.1927 182.921 -79.0623 24.5911 -25.014 169.083 GPRESSURE: 48520 38.5776 -42.8259 -64.3564 60.3417 222.27 -79.7451 -0.642911 -47.8831 211.813 PRESSAVG: 48520 -19.4181 33.6514 -52.5951 53.7479 7.86739 10.9166 -0.668802 56.8435 23.8044 GPRESSAVG: 48520 -19.7864 36.6358 -62.7165 46.9664 7.5498 12.2774 5.71791 58.5336 23.611 TIMING: 48520 CPU: 126.854, 0.00255567/step Wall: 126.854, 0.00255567/step, 5.67927e-05 hours remaining, 208.910156 MB of memory in use. ENERGY: 48520 325.3250 1046.7899 1677.7060 50.5718 -259299.7459 29978.4892 73.9106 0.0000 15869.2617 -210277.6919 137.6265 -226146.9536 -210228.6545 136.6473 118.2930 157.5535 534552.6096 4.0846 3.7915 PRESSURE: 48560 -134.079 128.741 14.6901 127.251 -201.096 -110.256 139.538 -49.8444 5.46288 GPRESSURE: 48560 -119.213 68.5325 5.25129 137.033 -148.948 -67.6019 176.439 -29.4727 50.822 PRESSAVG: 48560 -34.107 21.2662 -54.6378 17.2159 24.222 -73.9262 51.5533 -15.8578 48.8761 GPRESSAVG: 48560 -35.9765 20.8818 -41.6744 15.0263 25.0043 -77.3872 46.7195 -18.1564 50.243 TIMING: 48560 CPU: 126.956, 0.00254512/step Wall: 126.956, 0.00254512/step, 2.82791e-05 hours remaining, 208.910156 MB of memory in use. ENERGY: 48560 356.9466 1096.7757 1666.6061 49.2004 -258829.6874 29569.2783 75.2255 0.0000 15733.2787 -210282.3759 136.4472 -226015.6547 -210236.6216 136.7183 -109.9039 -72.4464 535497.0040 12.9970 13.0903 PRESSURE: 48600 -90.103 49.3595 -30.5362 44.5162 -104.382 -15.4688 90.8317 -4.15789 -75.9218 GPRESSURE: 48600 -52.9529 -3.36666 -13.9516 52.6558 -42.0763 34.1694 34.8993 -5.05695 -62.2821 PRESSAVG: 48600 -67.4011 69.2077 -85.5999 61.0816 -13.33 -66.5865 27.5155 -29.0017 109.016 GPRESSAVG: 48600 -66.1403 62.2737 -79.8584 72.8503 -9.8045 -67.0982 20.202 -28.8539 104.188 TIMING: 48600 CPU: 127.058, 0.00253387/step Wall: 127.058, 0.00253387/step, 0 hours remaining, 208.910156 MB of memory in use. ENERGY: 48600 329.9064 1075.7848 1674.3215 49.9887 -258900.7968 29697.9412 70.3709 0.0000 15727.1455 -210275.3378 136.3940 -226002.4834 -210227.0215 136.6922 -90.1356 -52.4371 535380.9598 9.4282 9.4144 TCL: Setting parameter langevintemp to 140 TCL: Setting parameter langevinpistontemp to 140 TCL: Running for 600 steps PRESSURE: 48600 -91.1087 49.1924 -29.7077 44.3491 -104.19 -16.7277 91.6601 -5.41684 -79.0233 GPRESSURE: 48600 -52.8461 -3.50748 -14.0031 52.515 -42.485 34.0377 34.8476 -5.18874 -62.208 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 48600 329.9064 1075.7848 1674.3215 49.9887 -258900.7968 29697.9412 70.3709 0.0000 15726.6738 -210275.8097 136.3899 -226002.4835 -210226.5990 136.3899 -91.4406 -52.5130 535380.9598 -91.4406 -52.5130 PRESSURE: 48640 207.154 116.183 77.3398 32.56 162.402 2.08601 163.519 -47.4944 -143.846 GPRESSURE: 48640 252.663 107.267 127.664 27.7069 198.452 -48.0338 165.121 -5.24915 -89.4758 PRESSAVG: 48640 94.726 93.6272 41.9203 59.7891 -35.3035 -7.51293 161.238 -25.043 -43.2171 GPRESSAVG: 48640 96.4008 95.476 39.2869 57.3623 -34.9743 -3.39318 160.934 -30.4222 -45.2949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48640 CPU: 127.165, 0.00254192/step Wall: 127.165, 0.00254192/step, 0.000395409 hours remaining, 208.910156 MB of memory in use. ENERGY: 48640 363.6904 1057.0031 1654.7040 51.4074 -259299.8446 29982.7915 74.8315 0.0000 15854.7050 -210260.7116 137.5002 -226115.4167 -210215.1265 136.9571 75.2367 120.5463 535004.0842 5.4018 5.3772 PRESSURE: 48680 -229.026 111.823 -114.919 -35.9676 -76.4968 12.7164 -83.6916 -85.3814 -55.8318 GPRESSURE: 48680 -207.987 155.133 -163.836 -64.8314 -55.5699 24.2592 -43.1224 -63.8306 7.38609 PRESSAVG: 48680 -47.6386 140.72 -24.1208 18.613 22.3883 15.1786 31.5335 -58.0359 -64.7331 GPRESSAVG: 48680 -46.7909 144.807 -19.3398 9.65925 16.0752 6.31703 36.1442 -47.6179 -59.207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48680 CPU: 127.267, 0.00254609/step Wall: 127.267, 0.00254609/step, 0.000367768 hours remaining, 208.910156 MB of memory in use. ENERGY: 48680 345.5073 1057.6871 1682.2509 52.8899 -258856.0288 29643.7748 80.7027 0.0000 15749.5755 -210243.6406 136.5885 -225993.2161 -210191.0179 136.9279 -120.4516 -85.3902 535553.3792 -29.9945 -29.9742 PRESSURE: 48720 88.0353 131.786 -10.6954 67.3238 32.8179 205.329 -41.6378 110.115 -38.5141 GPRESSURE: 48720 65.5609 89.8446 11.8525 138.064 109.863 224.404 -2.22376 153.124 33.4424 PRESSAVG: 48720 -91.5159 156.323 1.17487 40.523 44.7875 143.506 -4.1164 40.1457 43.7869 GPRESSAVG: 48720 -94.212 154.268 5.49119 51.1127 47.7402 146.188 -8.04283 46.9044 43.5062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48720 CPU: 127.369, 0.002543/step Wall: 127.369, 0.002543/step, 0.000339067 hours remaining, 208.910156 MB of memory in use. ENERGY: 48720 356.0664 1053.8877 1678.0109 48.8988 -259104.8897 29834.2748 76.0046 0.0000 15816.4949 -210241.2515 137.1688 -226057.7463 -210195.5568 137.1194 27.4464 69.6220 535037.0120 -0.9805 -0.9885 PRESSURE: 48760 -350.947 -3.9808 75.8522 -2.91697 133.549 19.4483 -28.1973 -53.4985 -24.2664 GPRESSURE: 48760 -267.029 -4.87582 13.653 7.18826 164.009 50.9324 -35.3572 -77.4934 -29.4232 PRESSAVG: 48760 -10.1373 118.504 36.8696 92.0329 57.732 139.403 -29.8015 54.5737 -14.2085 GPRESSAVG: 48760 -8.15604 122.331 27.7602 92.2945 58.4743 139.407 -29.9355 46.8183 -16.2657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48760 CPU: 127.47, 0.00254178/step Wall: 127.47, 0.00254178/step, 0.000310662 hours remaining, 208.910156 MB of memory in use. ENERGY: 48760 357.2129 1041.4226 1696.1596 51.0556 -258867.3307 29644.3160 75.8699 0.0000 15756.8491 -210244.4449 136.6516 -226001.2940 -210195.3117 136.7707 -80.5548 -44.1478 535227.0983 11.1287 11.3508 PRESSURE: 48800 -29.3404 152.883 -25.1261 211.217 -251.383 8.39325 -128.248 -59.7073 198.238 GPRESSURE: 48800 -4.10411 167.759 -12.1503 167.821 -214.366 73.1482 -116.83 -55.7957 252.544 PRESSAVG: 48800 -28.681 54.7437 31.4194 89.9683 -6.24045 71.5579 -79.6922 2.41538 69.5018 GPRESSAVG: 48800 -32.2689 53.3636 40.2117 91.7525 -6.75874 77.586 -81.9487 0.368503 73.1065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48800 CPU: 127.572, 0.00255265/step Wall: 127.572, 0.00255265/step, 0.000283627 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: 48800 355.1252 1060.6185 1681.7133 55.0786 -259039.6116 29787.2862 77.6223 0.0000 15754.6249 -210267.5426 136.6323 -226022.1675 -210221.0337 136.6432 -27.4952 11.3580 535211.7385 11.5268 11.3596 PRESSURE: 48840 -4.90414 -12.1667 -92.7416 56.7975 2.7926 144.991 -144.311 49.7985 -43.8995 GPRESSURE: 48840 46.8122 12.3585 -147.312 74.3806 40.9916 159.839 -149.164 1.00227 -18.2794 PRESSAVG: 48840 -146.44 79.7391 -72.3657 143.858 24.7533 95.9534 -158.663 14.3657 100.459 GPRESSAVG: 48840 -145.332 80.1229 -83.0503 141.668 22.595 91.2498 -149.157 16.2585 101.247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48840 CPU: 127.675, 0.0025527/step Wall: 127.675, 0.0025527/step, 0.00025527 hours remaining, 208.910156 MB of memory in use. ENERGY: 48840 336.7694 1037.7014 1681.6687 54.5758 -259036.5766 29768.9972 77.0069 0.0000 15818.6214 -210261.2358 137.1873 -226079.8572 -210208.9478 136.9625 -15.3370 23.1748 535394.9157 -7.0761 -7.1632 PRESSURE: 48880 -91.5189 -76.6296 -69.5825 1.4838 -254.542 50.5771 -91.4143 -37.0689 -215.983 GPRESSURE: 48880 -35.913 -56.8748 -112.343 -50.3658 -207.082 -1.8372 -47.0724 17.214 -210.586 PRESSAVG: 48880 57.2047 -74.5455 6.96395 3.2946 -72.5843 79.8073 -15.8575 -13.5879 28.6514 GPRESSAVG: 48880 58.7759 -79.354 13.142 4.99613 -71.6006 79.529 -28.7272 -10.1391 25.8216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48880 CPU: 127.777, 0.00255593/step Wall: 127.777, 0.00255593/step, 0.000227193 hours remaining, 208.910156 MB of memory in use. ENERGY: 48880 340.2791 1060.6600 1673.2181 48.0784 -258786.3845 29580.8423 74.5811 0.0000 15780.4583 -210228.2672 136.8563 -226008.7255 -210175.1504 136.9241 -187.3478 -151.1936 535741.7287 4.4239 4.3323 PRESSURE: 48920 -157.854 2.62824 106.42 35.1993 -153.422 52.1611 138.161 40.174 -3.60017 GPRESSURE: 48920 -89.2627 -12.3449 107.279 49.1475 -139.053 23.6639 74.1786 45.0503 28.9478 PRESSAVG: 48920 18.2961 0.130908 -69.7954 62.2293 26.2186 45.6935 -58.6786 -11.0353 -8.95432 GPRESSAVG: 48920 16.7095 5.4279 -73.7197 58.3943 27.8707 45.853 -56.0482 -13.4446 -8.44577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48920 CPU: 127.879, 0.00255301/step Wall: 127.879, 0.00255301/step, 0.000198567 hours remaining, 208.910156 MB of memory in use. ENERGY: 48920 355.9534 1071.2435 1675.8203 48.6266 -258971.1148 29701.2783 76.7543 0.0000 15847.0961 -210194.3423 137.4342 -226041.4384 -210146.0903 136.8669 -104.9587 -66.4560 535505.2459 11.8535 12.0448 PRESSURE: 48960 -183.404 155.373 -22.6164 142.598 62.1806 -5.83293 -36.0995 21.3036 -53.1889 GPRESSURE: 48960 -138.57 163.081 -14.8834 170.951 86.1295 2.35801 -42.9817 27.6713 -1.876 PRESSAVG: 48960 -21.3222 84.6519 2.09307 88.3491 24.2528 21.9688 18.506 36.1724 -4.63698 GPRESSAVG: 48960 -22.2506 77.3705 0.374173 91.7181 23.6934 23.8612 24.3181 37.28 -3.78665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48960 CPU: 127.981, 0.00254402/step Wall: 127.981, 0.00254402/step, 0.000169601 hours remaining, 208.910156 MB of memory in use. ENERGY: 48960 352.7798 1065.2747 1684.2844 59.9997 -258825.8665 29646.1446 72.8578 0.0000 15769.3313 -210175.1942 136.7598 -225944.5255 -210127.0371 137.0112 -58.1375 -18.1055 535608.2255 -0.5688 -0.7813 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49000 -141.733 12.9492 6.82367 -8.19841 -4.79769 61.234 -14.3166 55.1785 -188.326 GPRESSURE: 49000 -42.1783 12.2901 -33.9039 -44.8428 -19.877 37.604 -27.068 15.9621 -164.221 PRESSAVG: 49000 -5.37051 71.5453 7.7793 43.09 -31.8614 49.6307 -14.4986 67.5226 43.9529 GPRESSAVG: 49000 -6.24726 75.2922 15.395 42.0472 -32.6804 46.5537 -23.6634 63.6173 44.3412 TIMING: 49000 CPU: 128.109, 0.00319785/step Wall: 128.109, 0.00319785/step, 0.000177658 hours remaining, 208.910156 MB of memory in use. ENERGY: 49000 356.6354 1044.4897 1676.8811 54.9832 -258728.7285 29523.5191 77.7076 0.0000 15843.9187 -210150.5937 137.4067 -225994.5124 -210098.0677 137.5933 -111.6186 -75.4254 535499.2306 2.2403 1.8045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49040 125.34 46.8196 93.0941 85.2856 -38.0832 -0.929099 79.0395 -49.2407 -105.326 GPRESSURE: 49040 166.982 35.9321 100.031 145.102 -20.8689 2.13769 129.259 -47.2098 -47.812 PRESSAVG: 49040 -36.6755 39.7396 -5.24077 54.017 65.6164 5.70319 -15.3419 -21.5049 -12.2317 GPRESSAVG: 49040 -34.9541 44.399 -7.92722 51.0565 67.6132 9.95189 -11.6362 -21.897 -15.4311 TIMING: 49040 CPU: 128.217, 0.00270547/step Wall: 128.217, 0.00270547/step, 0.000120243 hours remaining, 208.910156 MB of memory in use. ENERGY: 49040 345.9965 1063.2975 1675.2970 50.9638 -258918.0078 29784.5439 76.3028 0.0000 15757.5365 -210164.0698 136.6575 -225921.6063 -210117.0585 137.2968 -6.0229 32.7672 535102.1183 5.5697 5.7427 PRESSURE: 49080 -80.1036 147.581 39.3834 178.735 -12.9105 64.3534 44.6022 19.1111 73.8169 GPRESSURE: 49080 -12.0656 108.178 57.6557 170.735 -20.4947 8.56728 31.419 25.7126 129.893 PRESSAVG: 49080 40.005 98.1682 9.60588 135.957 -69.3147 17.0971 -7.57887 -33.7364 76.2578 GPRESSAVG: 49080 38.1735 91.2392 4.79828 141.939 -70.1444 13.7439 -0.472006 -27.7462 78.2886 TIMING: 49080 CPU: 128.319, 0.00255242/step Wall: 128.319, 0.00255242/step, 8.50807e-05 hours remaining, 208.910156 MB of memory in use. ENERGY: 49080 346.9391 1046.7688 1674.4632 50.3605 -259069.6758 29844.8400 74.4358 0.0000 15852.3902 -210179.4782 137.4801 -226031.8684 -210126.7815 137.0994 -6.3991 32.4443 534770.3390 15.6494 15.4393 PRESSURE: 49120 0.458991 151.862 -107.307 114.019 83.8608 -47.6524 -50.2557 -107.511 -35.4373 GPRESSURE: 49120 69.5245 161.902 -92.1296 71.1097 119.551 -47.7483 -70.4804 -52.9245 -19.4998 PRESSAVG: 49120 -4.93909 114.064 -30.1784 112.528 4.89512 -43.3904 -2.5604 -96.928 4.14166 GPRESSAVG: 49120 -5.02279 114.888 -21.4364 111.699 6.33955 -39.1481 -7.74442 -99.2969 2.89961 TIMING: 49120 CPU: 128.421, 0.0025581/step Wall: 128.421, 0.00255809/step, 5.68465e-05 hours remaining, 208.910156 MB of memory in use. ENERGY: 49120 344.3588 1036.2188 1672.0462 55.1438 -259038.1534 29850.3428 76.3205 0.0000 15814.5267 -210189.1959 137.1518 -226003.7226 -210140.7712 137.2308 16.2942 56.5253 534918.4180 1.3659 1.4055 PRESSURE: 49160 66.941 24.1569 -111.677 -111.946 -188.66 76.2133 -35.4787 2.7182 -134.917 GPRESSURE: 49160 131.073 67.4409 -87.6784 -115.58 -158.502 92.214 -111.6 -64.3144 -109.562 PRESSAVG: 49160 -21.8276 110.347 8.44387 13.0067 28.8044 91.8831 87.0464 23.1002 0.0889202 GPRESSAVG: 49160 -19.8464 115.081 5.06524 8.24292 29.3016 94.1752 86.5178 20.8043 -2.08354 TIMING: 49160 CPU: 128.524, 0.00255972/step Wall: 128.524, 0.00255972/step, 2.84413e-05 hours remaining, 208.910156 MB of memory in use. ENERGY: 49160 342.3210 1067.2038 1676.4322 49.7039 -258846.9202 29680.9758 71.1412 0.0000 15768.6130 -210190.5293 136.7536 -225959.1423 -210145.3348 137.2788 -85.5454 -45.6636 535119.5895 2.3552 2.4572 PRESSURE: 49200 -70.5998 67.3243 11.1671 -62.4118 -98.047 -47.2741 86.9869 -144.268 -17.2391 GPRESSURE: 49200 -20.9288 71.7796 -38.0554 -94.3552 -39.8033 -15.8078 100.455 -178.317 -9.38365 PRESSAVG: 49200 49.1993 23.3946 -64.8699 -113.083 -88.6488 -35.6261 8.20601 -117.432 80.0877 GPRESSAVG: 49200 49.071 23.0188 -68.9728 -110.685 -89.3117 -47.9042 9.99018 -107.516 81.2424 TIMING: 49200 CPU: 128.626, 0.00256409/step Wall: 128.626, 0.00256408/step, 0 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: 49200 338.4407 1095.7104 1680.4043 47.7649 -258797.6192 29592.4461 71.5773 0.0000 15844.2519 -210127.0236 137.4096 -225971.2755 -210076.2343 137.2764 -61.9620 -23.3719 535365.7699 13.5461 13.6672 TCL: Setting parameter langevintemp to 141 TCL: Setting parameter langevinpistontemp to 141 TCL: Running for 600 steps PRESSURE: 49200 -68.9317 65.1776 11.9516 -64.5585 -97.0126 -48.2077 87.7713 -145.201 -19.4258 GPRESSURE: 49200 -20.4945 72.019 -37.9019 -94.1158 -39.2375 -15.6168 100.608 -178.125 -9.28969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49200 338.4407 1095.7104 1680.4043 47.7649 -258797.6192 29592.4461 71.5773 0.0000 15843.7739 -210127.5017 137.4054 -225971.2756 -210081.2439 137.4054 -61.7900 -23.0072 535365.7699 -61.7900 -23.0072 PRESSURE: 49240 134.199 72.191 -76.8583 -38.7411 -226.001 -189.753 42.8665 -265.585 -16.8082 GPRESSURE: 49240 151.315 45.9519 -132.798 -2.98232 -197.063 -226.53 98.8759 -245.606 40.3735 PRESSAVG: 49240 117.185 -63.0168 -67.7936 -186.771 -63.5298 -45.7932 26.1401 -139.73 -27.2084 GPRESSAVG: 49240 119.36 -63.0667 -66.1963 -185.762 -64.0939 -41.3126 31.2327 -150.442 -30.2655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49240 CPU: 128.735, 0.00256392/step Wall: 128.735, 0.00256392/step, 0.000398832 hours remaining, 208.910156 MB of memory in use. ENERGY: 49240 338.6484 1051.6256 1669.4600 49.9256 -258797.5124 29611.3467 79.6516 0.0000 15869.5807 -210127.2739 137.6292 -225996.8545 -210080.2854 137.7022 -36.2032 -1.7916 535594.9582 8.8155 8.3337 PRESSURE: 49280 143.146 -3.48034 -123.008 -4.28014 -82.4614 36.8626 -69.9093 10.2871 81.0621 GPRESSURE: 49280 173.07 -20.2655 -79.5966 -56.7703 -23.065 49.5844 -84.6315 -24.8014 100.122 PRESSAVG: 49280 -25.4795 54.1784 -33.5966 -0.706996 -48.1645 -12.7168 55.3307 -61.9916 36.005 GPRESSAVG: 49280 -24.9991 54.4197 -31.1864 4.24193 -48.9601 -13.6182 47.5619 -62.965 35.6359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49280 CPU: 128.837, 0.00255833/step Wall: 128.837, 0.00255832/step, 0.000369536 hours remaining, 208.910156 MB of memory in use. ENERGY: 49280 346.4054 1057.9499 1667.5210 49.1496 -258922.1078 29739.6349 78.9517 0.0000 15857.1421 -210125.3534 137.5214 -225982.4955 -210078.8526 137.4449 47.2490 83.3757 535438.0670 -12.5463 -12.7745 PRESSURE: 49320 208.363 164.3 30.284 233.184 100.692 -78.7125 22.1388 -82.4176 46.6693 GPRESSURE: 49320 226.988 144.279 68.7613 181.21 168.778 -97.3237 9.25664 -59.4867 81.7339 PRESSAVG: 49320 -18.8141 86.4653 -26.2473 124.425 -22.8059 -1.35121 -14.3534 -10.4157 53.7089 GPRESSAVG: 49320 -21.4617 86.3192 -27.4527 119.928 -22.934 5.75591 -8.35454 -10.8194 56.0096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49320 CPU: 128.939, 0.00256154/step Wall: 128.939, 0.00256154/step, 0.000341539 hours remaining, 208.910156 MB of memory in use. ENERGY: 49320 346.1618 1067.4564 1671.7834 49.8976 -259026.0671 29867.4068 78.8757 0.0000 15816.3088 -210128.1766 137.1672 -225944.4854 -210082.3305 137.3303 118.5749 159.1667 534916.9394 4.0296 3.8713 PRESSURE: 49360 -226.352 14.7769 76.745 83.6496 -94.9542 -0.632181 14.1667 -35.5615 -49.9298 GPRESSURE: 49360 -189.571 34.7544 44.9368 77.3856 -28.351 -18.2957 -5.49333 -32.6597 -35.2405 PRESSAVG: 49360 -26.6122 24.623 41.9727 104.591 -29.5757 2.1126 3.58369 -11.1963 89.7372 GPRESSAVG: 49360 -23.7506 21.9686 43.4655 99.7324 -32.9066 -3.3608 1.93932 -12.959 90.0085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49360 CPU: 129.041, 0.00255127/step Wall: 129.041, 0.00255127/step, 0.000311822 hours remaining, 208.910156 MB of memory in use. ENERGY: 49360 329.6075 1044.8558 1690.5984 56.3553 -258563.7726 29474.7517 80.9769 0.0000 15764.6364 -210121.9905 136.7191 -225886.6269 -210070.6633 137.2689 -123.7453 -84.3874 535336.4911 11.1831 11.1171 PRESSURE: 49400 12.0435 15.9639 15.9252 70.872 -1.88167 -9.59492 -33.5987 -57.8165 -216.251 GPRESSURE: 49400 23.3736 68.5921 -7.47847 -18.3073 55.5256 -52.1282 -80.2999 -34.0349 -176.835 PRESSAVG: 49400 -31.6575 29.9655 -2.00903 86.2632 39.713 37.1847 -68.2395 -9.72735 -25.7841 GPRESSAVG: 49400 -34.8351 31.04 -6.45792 85.4457 41.8518 42.3609 -70.6092 -6.11024 -24.3972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49400 CPU: 129.143, 0.00255025/step Wall: 129.143, 0.00255025/step, 0.000283361 hours remaining, 209.113281 MB of memory in use. ENERGY: 49400 353.6966 1062.2963 1681.2918 55.4197 -258900.8478 29668.3750 79.7183 0.0000 15950.4170 -210049.6330 138.3303 -226000.0501 -210000.4976 137.3459 -68.6965 -32.6453 535011.8494 -5.9095 -5.7935 PRESSURE: 49440 -23.8919 87.5497 -86.3563 174.764 -75.2533 18.1013 -65.6851 -49.9891 39.2543 GPRESSURE: 49440 -3.67351 43.7836 -82.2156 155.553 -23.5 -3.13528 -92.3743 -33.6766 81.856 PRESSAVG: 49440 -2.5111 28.2342 -28.4664 104.104 -20.1526 47.6105 -42.2794 -8.73412 37.4356 GPRESSAVG: 49440 -2.26466 30.325 -28.1738 106.986 -22.4591 45.6834 -42.3992 -15.9175 39.9157 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49440 CPU: 129.245, 0.00255152/step Wall: 129.245, 0.00255152/step, 0.000255152 hours remaining, 209.113281 MB of memory in use. ENERGY: 49440 359.1568 1066.9299 1671.8672 53.7026 -258867.9122 29791.1109 73.3077 0.0000 15817.9181 -210033.9190 137.1812 -225851.8370 -209986.1582 137.7824 -19.9637 18.2275 534850.6083 4.9240 5.0640 PRESSURE: 49480 -48.6465 -47.4425 25.2333 -7.62527 107.636 163.972 89.6248 72.6533 -2.09552 GPRESSURE: 49480 19.9426 -44.4189 1.35727 51.1819 123.016 167.722 55.6118 22.0555 31.5257 PRESSAVG: 49480 -18.1104 -9.49828 -40.422 48.8668 37.9588 33.0278 5.84833 -43.8215 8.03887 GPRESSAVG: 49480 -20.3808 -20.1358 -42.2855 50.7088 37.6097 24.6697 10.4772 -38.3301 10.9978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49480 CPU: 129.348, 0.00255856/step Wall: 129.348, 0.00255856/step, 0.000227427 hours remaining, 209.113281 MB of memory in use. ENERGY: 49480 346.2223 1053.9857 1677.4033 49.3572 -258967.1544 29839.1430 72.7233 0.0000 15913.1094 -210015.2104 138.0067 -225928.3197 -209967.2068 137.7734 18.9647 58.1613 534929.1362 9.2958 9.4089 PRESSURE: 49520 -165.636 -48.035 7.99651 -31.8007 -46.6921 44.9164 110.678 -46.1928 -10.1954 GPRESSURE: 49520 -71.2999 -25.2274 67.5523 -69.5584 -53.4643 -29.9214 96.1528 -25.6382 18.6782 PRESSAVG: 49520 53.4912 46.2402 -76.0003 69.9894 -46.0147 74.2699 4.61262 -23.6608 -9.2337 GPRESSAVG: 49520 54.6493 55.1206 -73.7218 70.0227 -43.4962 83.8641 3.09108 -30.3772 -13.0233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49520 CPU: 129.45, 0.00256573/step Wall: 129.45, 0.00256573/step, 0.000199557 hours remaining, 209.113281 MB of memory in use. ENERGY: 49520 346.1605 1070.9024 1667.6150 51.2420 -258753.2570 29688.3645 76.2314 0.0000 15870.8945 -209981.8466 137.6406 -225852.7411 -209934.1226 137.8793 -74.1745 -35.3620 535623.8898 -0.5857 -0.6234 PRESSURE: 49560 -185.834 36.4528 46.061 51.6265 -20.3893 -3.44465 162.358 -73.5775 23.3868 GPRESSURE: 49560 -157.231 70.6799 70.2793 73.536 29.8624 -21.4589 128.878 -41.9388 53.6555 PRESSAVG: 49560 -99.3956 -67.6136 27.1005 -48.057 46.1866 50.5783 142.058 -26.4535 48.1287 GPRESSAVG: 49560 -94.7514 -61.8729 27.608 -52.3696 45.3951 41.6036 142.097 -13.239 45.0353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49560 CPU: 129.553, 0.00256044/step Wall: 129.553, 0.00256044/step, 0.000170696 hours remaining, 209.113281 MB of memory in use. ENERGY: 49560 344.5386 1095.1237 1656.1571 57.5453 -258869.5255 29744.1690 81.9390 0.0000 15917.7203 -209972.3324 138.0467 -225890.0527 -209924.0075 138.0275 -60.9455 -24.5711 535313.3661 -1.6934 -1.4403 PRESSURE: 49600 -68.5452 131.427 -75.47 133.858 -132.91 -41.16 21.4171 -51.2012 -27.457 GPRESSURE: 49600 -0.415901 138.262 -111.234 134.614 -109.27 -41.8207 65.6902 -56.6299 -7.15849 PRESSAVG: 49600 -18.4379 101.215 -21.6245 111.193 -20.5949 2.81484 86.9007 -42.143 19.1545 GPRESSAVG: 49600 -19.684 95.0293 -23.5098 117.203 -18.3669 6.77687 86.2666 -48.7668 18.771 TIMING: 49600 CPU: 129.656, 0.0025711/step Wall: 129.656, 0.0025711/step, 0.000142839 hours remaining, 209.113281 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: 49600 335.9289 1084.1603 1673.1956 54.3536 -258738.1153 29648.0365 76.5642 0.0000 15907.3553 -209958.5210 137.9568 -225865.8763 -209908.3721 137.9378 -76.3042 -38.9482 535103.8300 -6.6261 -6.4266 PRESSURE: 49640 114.593 -73.1571 -125.542 -81.4622 -244.008 194.953 -95.0755 167.34 -184.48 GPRESSURE: 49640 131.404 -34.1854 -146.888 -75.2194 -232.676 126.034 -139.299 189.984 -94.5999 PRESSAVG: 49640 27.6124 25.8953 -130.908 28.8538 -98.5844 30.9254 -63.241 21.0415 72.0684 GPRESSAVG: 49640 28.4938 28.2916 -128.739 22.5159 -101.938 34.116 -60.5514 20.1558 74.293 TIMING: 49640 CPU: 129.758, 0.00256153/step Wall: 129.758, 0.00256153/step, 0.000113846 hours remaining, 209.113281 MB of memory in use. ENERGY: 49640 347.1555 1070.5618 1672.5671 48.2867 -258623.6909 29543.9822 68.7375 0.0000 15909.5288 -209962.8714 137.9757 -225872.4002 -209914.7878 138.1626 -104.6315 -65.2905 535168.5309 0.3655 0.2829 PRESSURE: 49680 -33.6945 -66.0868 24.5747 -128.688 -71.1742 -57.0914 7.3045 -97.6127 -123.794 GPRESSURE: 49680 -11.5792 -44.1924 54.9133 -145.286 -13.6098 -87.4118 -25.089 -77.9422 -96.3148 PRESSAVG: 49680 131.134 8.16478 -15.558 -24.5987 -9.49874 40.3304 -8.24408 7.40285 -131.478 GPRESSAVG: 49680 130.644 0.676548 -16.9939 -14.8848 -7.77342 33.4757 -5.74542 9.33681 -133.478 TIMING: 49680 CPU: 129.861, 0.00256211/step Wall: 129.861, 0.00256211/step, 8.54038e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 49680 351.4983 1081.9208 1683.0714 54.1403 -258691.5528 29584.7861 79.9363 0.0000 15940.0375 -209916.1621 138.2403 -225856.1995 -209867.6772 138.2571 -76.2210 -40.5013 535193.6855 -3.2809 -3.5360 PRESSURE: 49720 -82.5285 9.728 -6.02841 -32.4918 -8.65296 -0.0872731 -3.47655 -77.67 53.8988 GPRESSURE: 49720 -50.2317 52.4214 53.4417 12.504 33.9344 38.9913 -50.3633 -97.7602 92.1054 PRESSAVG: 49720 110.34 62.9792 0.845055 8.14663 -97.9619 15.2682 -7.18515 -48.9374 31.0954 GPRESSAVG: 49720 109.959 75.6757 8.29273 -6.94406 -93.2802 20.6255 -12.9406 -52.1518 27.0077 TIMING: 49720 CPU: 129.962, 0.00254176/step Wall: 129.962, 0.00254176/step, 5.64835e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 49720 339.4872 1077.3630 1670.1729 50.5366 -258656.7417 29598.5229 79.4950 0.0000 15938.1538 -209903.0103 138.2239 -225841.1641 -209852.3218 137.8973 -12.4275 25.2694 534899.2922 14.4910 14.5622 PRESSURE: 49760 -236.111 119.737 144.109 92.9115 -56.286 42.1475 131.309 -56.8541 -62.3778 GPRESSURE: 49760 -186.109 155.725 155.548 82.1464 -39.1862 52.4586 99.9776 -51.3209 -24.2889 PRESSAVG: 49760 -106.311 40.7146 56.9771 8.92602 13.2037 -6.70681 52.5978 -95.4883 105.121 GPRESSAVG: 49760 -108.115 29.6419 51.4453 22.0961 11.4968 -7.03305 51.2851 -94.0982 108.581 TIMING: 49760 CPU: 130.064, 0.00255048/step Wall: 130.064, 0.00255048/step, 2.83387e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 49760 348.4358 1070.0101 1672.0920 48.4271 -258605.3765 29546.0664 83.3491 0.0000 15915.4948 -209921.5013 138.0274 -225836.9961 -209869.8736 138.2860 -118.2582 -83.1948 535364.5241 4.0047 3.9877 PRESSURE: 49800 38.493 123.312 14.6737 135.03 45.1345 45.7882 -33.4547 -7.65991 212.18 GPRESSURE: 49800 62.803 114.605 -36.1974 87.9988 106.191 -0.703491 28.1747 8.93886 244.735 PRESSAVG: 49800 -93.7124 101.287 40.8274 92.7311 108.476 23.7934 16.2246 -49.1509 28.5408 GPRESSAVG: 49800 -92.9943 96.4484 40.2277 85.8609 107.216 29.1458 15.7569 -53.0775 28.0593 TIMING: 49800 CPU: 130.166, 0.00253795/step Wall: 130.166, 0.00253796/step, 0 hours remaining, 209.113281 MB of memory in use. ENERGY: 49800 343.2553 1071.1825 1679.5713 51.6879 -259018.3619 29946.1829 76.8686 0.0000 15969.6350 -209879.9783 138.4970 -225849.6133 -209825.7614 138.3788 98.6026 137.9098 534627.3303 14.4347 14.0935 TCL: Setting parameter langevintemp to 142 TCL: Setting parameter langevinpistontemp to 142 TCL: Running for 600 steps PRESSURE: 49800 38.4988 125.103 13.0642 136.82 46.2719 45.9253 -35.0641 -7.5231 215.556 GPRESSURE: 49800 63.3479 114.798 -35.7578 88.1914 106.195 -0.635953 28.6145 9.00613 245.086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 49800 343.2553 1071.1825 1679.5713 51.6879 -259018.3621 29946.1830 76.8686 0.0000 15969.1598 -209880.4536 138.4928 -225849.6134 -209830.6386 138.4928 100.1090 138.2098 534627.3303 100.1090 138.2098 PRESSURE: 49840 -250.99 104.52 47.9351 153.305 -173.383 110.068 -2.08849 93.1161 -12.9443 GPRESSURE: 49840 -230.817 123.309 20.905 173.966 -110.908 124.461 -23.3927 107.311 12.64 PRESSAVG: 49840 -78.2131 112.526 26.1471 144.22 -64.2973 71.7616 -33.0999 32.4642 69.3796 GPRESSAVG: 49840 -81.3763 116.647 26.7381 146.697 -65.7397 67.1163 -28.4522 42.4997 73.6474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49840 CPU: 130.274, 0.00255364/step Wall: 130.274, 0.00255364/step, 0.000397233 hours remaining, 209.113281 MB of memory in use. ENERGY: 49840 353.2329 1055.6599 1672.1154 52.8262 -258499.0672 29474.6110 70.6647 0.0000 15957.7503 -209862.2069 138.3939 -225819.9572 -209813.0182 138.4974 -145.7723 -109.6950 535541.2424 -24.3770 -24.4895 PRESSURE: 49880 -357.398 26.385 128.367 92.8645 -8.53361 -51.9393 101.576 -46.979 69.9416 GPRESSURE: 49880 -324.201 58.0771 177.327 54.6366 30.3342 -77.9619 8.20213 -101.525 102.593 PRESSAVG: 49880 -64.5698 -48.0347 4.91168 10.5717 33.8722 3.23005 -38.2945 -0.371742 55.4334 GPRESSAVG: 49880 -62.4846 -42.482 2.80115 9.15174 38.1194 -1.09361 -43.8753 0.621579 49.5955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49880 CPU: 130.376, 0.0025479/step Wall: 130.376, 0.0025479/step, 0.000368029 hours remaining, 209.113281 MB of memory in use. ENERGY: 49880 345.3048 1091.3717 1675.3151 50.1357 -258477.5454 29545.4286 70.9179 0.0000 15854.8991 -209844.1725 137.5019 -225699.0716 -209795.7650 138.0134 -98.6632 -63.7580 535843.3015 8.2453 8.4101 PRESSURE: 49920 17.3783 60.1373 -23.0525 114.119 -11.2094 -12.5517 -22.1778 -9.12906 96.0125 GPRESSURE: 49920 81.6146 110.023 -19.7345 84.577 12.4821 -2.77728 6.41771 -29.976 132.3 PRESSAVG: 49920 -66.6867 84.7969 -5.6289 152.046 35.401 -38.3007 -17.3926 -32.1096 85.4983 GPRESSAVG: 49920 -65.8467 76.2443 -2.81944 158.551 28.1913 -33.0269 -14.5953 -34.1683 93.9278 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49920 CPU: 130.478, 0.0025439/step Wall: 130.478, 0.0025439/step, 0.000339187 hours remaining, 209.113281 MB of memory in use. ENERGY: 49920 339.9608 1053.4004 1679.2752 53.5568 -258811.8460 29807.4689 71.9556 0.0000 15934.9386 -209871.2897 138.1961 -225806.2283 -209819.3095 138.4095 34.0605 75.4656 535026.6829 18.0708 18.7575 PRESSURE: 49960 -73.5117 125.758 54.278 152.34 -209.648 -99.3776 88.6816 -97.3614 -342.855 GPRESSURE: 49960 -35.7076 26.7358 56.3763 214.411 -189.464 -69.6415 125.371 -203.201 -282.758 PRESSAVG: 49960 23.2361 49.1889 -8.54924 94.334 15.37 -0.769268 -0.283069 6.48714 -55.8879 GPRESSAVG: 49960 19.8341 54.6609 -3.32974 87.6255 23.2316 1.91101 0.160835 -2.44434 -60.511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49960 CPU: 130.58, 0.00254924/step Wall: 130.58, 0.00254923/step, 0.000311573 hours remaining, 209.113281 MB of memory in use. ENERGY: 49960 348.6592 1058.4577 1670.9706 52.2799 -258460.4861 29515.5813 73.4214 0.0000 15943.8727 -209797.2433 138.2735 -225741.1161 -209750.2342 138.6374 -208.6718 -169.3097 535701.5537 -5.7606 -5.8151 PRESSURE: 50000 -204.232 85.715 21.767 35.8461 -127.061 37.5307 120.166 6.6031 -302.278 GPRESSURE: 50000 -146.958 113.935 42.2575 110.931 -113.207 58.4045 90.3387 -46.2003 -265.438 PRESSAVG: 50000 3.28151 16.9998 25.7796 3.37625 55.5573 -38.9869 89.6854 -51.5954 -46.0828 GPRESSAVG: 50000 8.10184 15.6715 18.5609 5.12394 50.3629 -40.6662 93.8093 -43.0023 -45.182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50000 CPU: 130.684, 0.00260004/step Wall: 130.684, 0.00260004/step, 0.000288893 hours remaining, 209.113281 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: 50000 352.1621 1083.3641 1698.0778 55.1617 -258724.0418 29571.7312 73.9622 0.0000 16078.8608 -209810.7219 139.4442 -225889.5827 -209760.2861 138.6555 -211.1900 -175.2008 535774.1012 4.2520 4.4276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50040 -116.859 145.911 -10.9672 69.613 -32.86 -12.9267 100.212 -73.1815 76.6938 GPRESSURE: 50040 -91.2498 75.2694 -92.0886 28.5106 9.21976 20.5512 105.35 -131.664 113.504 PRESSAVG: 50040 -63.9409 92.8622 17.8918 28.8364 -12.8023 22.4597 133.469 -27.15 68.7639 GPRESSAVG: 50040 -65.9925 88.1499 17.6274 25.5734 -12.4296 19.961 128.738 -30.6146 70.8431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50040 CPU: 130.803, 0.00297803/step Wall: 130.803, 0.00297803/step, 0.000297803 hours remaining, 209.113281 MB of memory in use. ENERGY: 50040 316.8475 1095.6488 1684.1990 58.4134 -258812.6272 29694.8727 75.6930 0.0000 16098.7088 -209788.2440 139.6164 -225886.9528 -209739.3213 139.2466 -24.3419 10.4913 535525.3660 -2.6598 -2.5263 PRESSURE: 50080 -275.77 156.554 -175.813 60.8186 -6.64252 87.8822 -108.666 2.45662 -231.047 GPRESSURE: 50080 -216.232 177.795 -159.504 21.5627 22.3489 202.949 -71.3275 -70.1736 -217.017 PRESSAVG: 50080 -66.3598 95.7349 -39.8389 13.6588 101.368 -0.995976 45.8922 -77.1171 -27.585 GPRESSAVG: 50080 -65.3015 95.4292 -32.3672 10.7202 102.231 5.89776 45.549 -75.2952 -29.4784 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50080 CPU: 130.905, 0.00256399/step Wall: 130.905, 0.00256399/step, 0.00022791 hours remaining, 209.113281 MB of memory in use. ENERGY: 50080 336.7353 1061.1623 1665.5963 47.2355 -258303.1007 29411.3425 73.1499 0.0000 15925.5409 -209782.3382 138.1145 -225707.8791 -209732.2872 138.7096 -171.1532 -136.9669 535851.2504 2.4744 2.4837 PRESSURE: 50120 6.73716 127.854 -2.47629 72.9753 19.19 -19.1194 58.0492 -77.6146 114.795 GPRESSURE: 50120 50.1025 136.367 -58.5917 91.1384 53.2198 39.1572 74.271 -122.186 145.46 PRESSAVG: 50120 -78.6517 101.859 -42.1638 15.3479 63.1141 48.6004 26.0817 -25.8496 61.0271 GPRESSAVG: 50120 -76.1233 105.434 -46.1973 23.2573 61.5453 47.6304 22.4816 -26.8172 59.7183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50120 CPU: 131.008, 0.0025697/step Wall: 131.008, 0.0025697/step, 0.000199865 hours remaining, 209.113281 MB of memory in use. ENERGY: 50120 348.8434 1074.0477 1671.7107 48.0936 -258735.5104 29710.4742 72.6581 0.0000 16070.5362 -209739.1465 139.3720 -225809.6827 -209689.4837 138.5132 46.9075 82.9274 534985.2954 15.1632 15.0468 PRESSURE: 50160 -141.042 100.123 -67.8662 101.979 22.0718 69.0903 -28.7495 36.0992 126.86 GPRESSURE: 50160 -88.0735 137.941 -50.6509 52.5023 77.5664 69.4626 30.6087 97.5821 133.641 PRESSAVG: 50160 -10.2006 105.406 -79.0434 82.6747 45.161 -2.86706 -34.044 -47.0235 -6.51245 GPRESSAVG: 50160 -10.4324 103.194 -79.1806 80.2791 50.96 -5.32015 -24.3071 -50.9137 -12.3833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50160 CPU: 131.11, 0.00255525/step Wall: 131.11, 0.00255525/step, 0.00017035 hours remaining, 209.113281 MB of memory in use. ENERGY: 50160 355.4531 1081.7029 1673.2726 48.2618 -258551.0023 29572.0447 72.3502 0.0000 16040.6008 -209707.3163 139.1124 -225747.9171 -209656.4853 138.9619 2.6301 41.0446 534955.5303 9.4826 9.3814 PRESSURE: 50200 -114.479 17.0996 98.5427 114.747 -139.125 -23.3751 101.758 -43.3313 -199.402 GPRESSURE: 50200 -48.3049 47.7928 151.489 110.99 -116.596 -11.8504 84.9415 -63.0074 -176.879 PRESSAVG: 50200 16.0944 41.4039 -6.69157 92.4424 -52.4832 -11.7575 14.6157 -36.5297 -9.73273 GPRESSAVG: 50200 13.3223 45.1946 -6.83164 90.5761 -52.9414 -15.7901 10.7493 -29.4521 -6.51251 TIMING: 50200 CPU: 131.212, 0.0025346/step Wall: 131.212, 0.0025346/step, 0.000140811 hours remaining, 209.113281 MB of memory in use. ENERGY: 50200 360.3426 1077.7194 1662.2882 55.0917 -258513.2189 29471.7815 73.8278 0.0000 16120.8945 -209691.2731 139.8088 -225812.1676 -209642.6135 139.1494 -151.0020 -113.9268 535357.7676 -15.3738 -15.3772 PRESSURE: 50240 9.31428 -0.696816 -181.208 128.58 -24.743 -25.8581 -192.912 -49.0942 294.907 GPRESSURE: 50240 56.5466 41.8682 -100.831 158.85 36.1862 -83.7252 -253.257 -32.6844 296.328 PRESSAVG: 50240 -15.8317 -1.92365 -23.6362 117.463 40.1212 5.98246 -27.4682 -17.3395 1.09871 GPRESSAVG: 50240 -15.352 -1.80399 -20.5156 123.93 38.4199 9.51663 -28.6388 -17.4059 2.12331 TIMING: 50240 CPU: 131.313, 0.00254156/step Wall: 131.313, 0.00254156/step, 0.000112958 hours remaining, 209.113281 MB of memory in use. ENERGY: 50240 336.7330 1070.3563 1666.8451 51.1242 -258779.5931 29802.1081 74.9889 0.0000 16086.3657 -209691.0718 139.5093 -225777.4375 -209642.2259 139.4447 93.1593 129.6871 534777.5892 8.4627 8.3971 PRESSURE: 50280 -78.3823 -12.4447 -15.0857 73.8246 57.878 75.4643 -39.9856 60.0921 -47.8294 GPRESSURE: 50280 -37.5205 -41.2015 4.14734 67.3702 90.8765 48.6384 -101.449 0.643632 -16.3957 PRESSAVG: 50280 -130.378 -44.1065 -81.7884 67.8846 14.5692 34.9726 -96.9508 14.2774 85.5132 GPRESSAVG: 50280 -130.847 -41.8739 -86.2671 66.302 12.8439 31.6393 -94.8272 11.2113 87.913 TIMING: 50280 CPU: 131.416, 0.00256583/step Wall: 131.416, 0.00256583/step, 8.55277e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 50280 349.8201 1037.4309 1671.2495 43.4329 -258516.0401 29627.3283 77.9108 0.0000 16042.3875 -209666.4802 139.1279 -225708.8677 -209612.8019 139.4176 -22.7779 12.3201 535192.8506 -10.0985 -10.0301 PRESSURE: 50320 -98.6076 26.7082 -47.497 49.5506 -56.3264 86.2144 -78.1053 61.3828 198.354 GPRESSURE: 50320 -55.5963 55.6408 -116.339 72.8972 -6.98395 90.3144 8.98883 103.922 221.355 PRESSAVG: 50320 -107.829 46.7026 -64.4654 98.3993 145.239 68.44 -88.9478 49.4807 26.5789 GPRESSAVG: 50320 -107.178 42.5575 -64.1212 102.894 145.476 64.0502 -86.9993 48.3249 24.5898 TIMING: 50320 CPU: 131.518, 0.00255672/step Wall: 131.518, 0.00255672/step, 5.6816e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 50320 339.0358 1082.4256 1668.4930 48.2163 -258618.6582 29623.5605 75.5618 0.0000 16123.7677 -209657.5976 139.8337 -225781.3652 -209608.2018 139.1085 14.4732 52.9249 534850.9835 21.3297 20.9624 PRESSURE: 50360 -93.0039 161.753 37.9828 118.076 -119.061 23.1791 7.54448 -24.9133 -50.6045 GPRESSURE: 50360 -96.5326 213.435 6.89182 77.7025 -70.7788 26.1364 -77.2494 -61.8507 18.7382 PRESSAVG: 50360 -69.0123 65.488 -1.50669 54.0559 24.0101 96.6026 -39.7205 57.4957 -1.53552 GPRESSAVG: 50360 -71.7807 69.9992 1.93081 46.3131 26.0041 103.14 -44.7029 54.0495 0.512235 TIMING: 50360 CPU: 131.62, 0.00255225/step Wall: 131.62, 0.00255225/step, 2.83583e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 50360 325.0625 1086.3956 1673.3435 52.2879 -258537.9548 29613.0260 80.9537 0.0000 16059.1713 -209647.7144 139.2735 -225706.8856 -209598.2545 139.5216 -87.5564 -49.5244 535224.4417 -15.5126 -15.0881 PRESSURE: 50400 -278.282 96.107 -49.6955 12.3304 52.0627 73.507 -62.2258 -25.4004 -130.847 GPRESSURE: 50400 -250.91 116.498 -49.2182 33.1036 105.811 48.5093 -97.6332 -49.7252 -99.8448 PRESSAVG: 50400 -61.8039 154.93 13.387 84.256 20.965 64.753 -8.38534 -8.67183 83.7282 GPRESSAVG: 50400 -61.346 156.616 10.4119 83.9849 20.1484 60.856 -15.6143 -8.50328 83.3326 TIMING: 50400 CPU: 131.722, 0.00253422/step Wall: 131.722, 0.00253422/step, 0 hours remaining, 209.113281 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: 50400 365.9616 1058.3936 1667.5055 54.9468 -258543.4327 29539.6996 79.2358 0.0000 16126.4751 -209651.2147 139.8572 -225777.6898 -209601.7796 139.6848 -119.0222 -81.6479 535517.8342 14.2964 14.0450 TCL: Setting parameter langevintemp to 143 TCL: Setting parameter langevinpistontemp to 143 TCL: Running for 600 steps PRESSURE: 50400 -278.306 97.4619 -50.0251 13.6852 52.0138 74.0343 -62.5553 -24.8731 -133.907 GPRESSURE: 50400 -251.056 116.307 -49.2964 32.9127 105.88 48.5207 -97.7113 -49.7139 -99.9851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50400 365.9616 1058.3936 1667.5055 54.9468 -258543.4327 29539.6995 79.2358 0.0000 16125.9828 -209651.7071 139.8529 -225777.6899 -209601.3134 139.8529 -120.0665 -81.7203 535517.8342 -120.0665 -81.7203 PRESSURE: 50440 104.086 192.332 -76.106 107.369 -93.9367 27.709 -73.7625 -81.3178 -4.33661 GPRESSURE: 50440 131.711 202.129 -83.0636 87.9093 -53.1218 11.3305 -54.5414 -0.407843 35.25 PRESSAVG: 50440 -20.0612 85.3128 -57.0069 2.71813 -24.1906 -13.6066 -64.675 -123.34 0.931656 GPRESSAVG: 50440 -18.7916 80.4351 -56.5147 -0.450686 -23.2943 -1.18284 -59.3272 -124.815 -0.947205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50440 CPU: 131.83, 0.0025599/step Wall: 131.83, 0.0025599/step, 0.000398207 hours remaining, 209.113281 MB of memory in use. ENERGY: 50440 342.1881 1081.6804 1679.9358 52.3979 -258405.5900 29578.1795 76.0318 0.0000 15984.7269 -209610.4495 138.6278 -225595.1764 -209559.2255 139.1628 1.9377 37.9464 535280.3069 -14.4400 -14.3444 PRESSURE: 50480 -216.388 75.1401 -3.069 46.517 -84.2737 65.0782 47.3368 15.4705 -138.809 GPRESSURE: 50480 -146.087 123.204 89.7595 -6.00585 -87.3567 39.1834 37.9952 37.5982 -89.3549 PRESSAVG: 50480 46.599 140.521 -15.8237 75.5546 -71.1811 75.3366 4.79962 1.3999 56.8983 GPRESSAVG: 50480 43.7217 135.342 -12.1955 84.9 -70.2605 62.9758 8.78506 5.35684 59.3982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50480 CPU: 131.932, 0.00255031/step Wall: 131.932, 0.00255032/step, 0.000368379 hours remaining, 209.113281 MB of memory in use. ENERGY: 50480 346.5749 1096.8274 1672.1634 50.2630 -258340.2740 29408.6577 74.7456 0.0000 16114.0838 -209576.9581 139.7497 -225691.0419 -209524.4105 139.5900 -146.4903 -107.5996 535852.5124 10.7721 10.9531 PRESSURE: 50520 -61.415 62.6576 -42.4678 23.3057 -32.1735 -56.8163 7.73495 -84.3489 -25.5947 GPRESSURE: 50520 -31.8431 26.9341 -29.3499 51.2059 5.94978 21.2496 28.1323 -94.1988 28.0964 PRESSAVG: 50520 22.0617 56.6442 -97.171 31.4864 0.135037 35.0563 -38.2482 -3.31371 -3.88215 GPRESSAVG: 50520 24.8919 59.6195 -93.1741 23.1325 -1.48452 48.0112 -46.8251 -6.03644 -3.59597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50520 CPU: 132.034, 0.00255433/step Wall: 132.034, 0.00255433/step, 0.000340578 hours remaining, 209.113281 MB of memory in use. ENERGY: 50520 348.8599 1077.3407 1677.5272 46.5324 -258349.9876 29539.3263 72.9584 0.0000 16038.0340 -209549.4088 139.0901 -225587.4428 -209500.0191 140.0352 -39.7277 0.7344 535515.5087 6.1049 6.6038 PRESSURE: 50560 -248.865 33.4258 -136.541 29.7373 -67.8511 51.181 -117.747 41.0286 63.4433 GPRESSURE: 50560 -246.424 -2.345 -200.781 54.2901 -41.1139 44.5776 -64.0915 47.6442 140.669 PRESSAVG: 50560 -81.5871 19.3967 -53.4057 0.589866 -2.67455 -42.313 -15.8525 -55.1043 39.526 GPRESSAVG: 50560 -80.269 17.6144 -60.7656 1.12571 -3.07198 -46.5051 -3.25885 -49.9393 38.9598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50560 CPU: 132.137, 0.00256874/step Wall: 132.137, 0.00256874/step, 0.000313958 hours remaining, 209.113281 MB of memory in use. ENERGY: 50560 347.2960 1084.1185 1671.5306 51.5938 -258262.2244 29462.7176 72.6742 0.0000 16042.4071 -209529.8865 139.1281 -225572.2936 -209482.5537 139.7818 -84.4243 -48.9565 535663.3552 -14.9119 -14.7937 PRESSURE: 50600 -106.37 139.323 17.0353 175.302 -29.0545 -113.58 -18.431 -136.99 171.475 GPRESSURE: 50600 -74.6914 138.137 16.0407 165.839 4.35197 -74.0597 -10.7081 -128.613 220.889 PRESSAVG: 50600 -99.4385 105.927 -1.13169 121.19 17.5602 4.60492 -6.50539 -13.7215 131.436 GPRESSAVG: 50600 -102.273 109.231 -3.10142 122.585 16.8661 2.42589 -17.7344 -16.5778 134.834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50600 CPU: 132.239, 0.00255873/step Wall: 132.239, 0.00255873/step, 0.000284303 hours remaining, 209.113281 MB of memory in use. ENERGY: 50600 336.9946 1079.3069 1667.8937 47.5263 -258471.7880 29621.0819 70.6740 0.0000 16119.0105 -209529.3002 139.7924 -225648.3106 -209479.0042 139.7899 12.0169 50.1832 535038.2974 16.5192 16.4757 PRESSURE: 50640 12.1634 -21.0803 -72.7692 0.48853 83.0084 85.4749 -155.352 66.7625 -163.462 GPRESSURE: 50640 30.9721 1.37034 -84.0811 -12.2055 108.23 47.2972 -176.928 39.0256 -107.558 PRESSAVG: 50640 -62.8271 80.8821 15.4471 110.071 35.173 -15.8414 -52.9509 -36.3173 1.99784 GPRESSAVG: 50640 -61.5248 85.1844 16.5296 110.876 33.8508 -19.1889 -45.659 -33.4448 1.72648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50640 CPU: 132.341, 0.00255452/step Wall: 132.341, 0.00255452/step, 0.000255452 hours remaining, 209.113281 MB of memory in use. ENERGY: 50640 335.6416 1070.2606 1682.9960 51.5227 -258410.4500 29527.2493 72.4814 0.0000 16137.4774 -209532.8209 139.9526 -225670.2983 -209484.8229 140.1254 -22.7635 10.5479 535103.5972 -8.5521 -8.6492 PRESSURE: 50680 -93.2718 188.336 -9.02918 213.728 74.3108 19.5974 1.15832 -55.4703 -56.2241 GPRESSURE: 50680 -93.2933 221.468 -23.8219 179.669 83.8342 1.14662 27.1805 -28.3581 38.9983 PRESSAVG: 50680 4.27682 144.345 12.4479 167.456 -13.5694 36.9052 -39.1051 -9.2034 -48.9609 GPRESSAVG: 50680 4.79924 140.108 14.438 162.252 -11.3754 40.8857 -46.2355 -9.05296 -50.8547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50680 CPU: 132.443, 0.002554/step Wall: 132.443, 0.002554/step, 0.000227022 hours remaining, 209.113281 MB of memory in use. ENERGY: 50680 344.6966 1084.5907 1667.9143 55.6487 -258537.9036 29574.4866 77.1734 0.0000 16231.2396 -209502.1538 140.7657 -225733.3934 -209447.6533 139.9783 -25.0617 9.8464 534980.6411 -19.4178 -19.1436 PRESSURE: 50720 -209.292 118.992 141.517 86.8508 -192.029 120.709 225.587 24.3514 -237.789 GPRESSURE: 50720 -204.091 86.4817 137.111 114.923 -164.355 184.311 257.777 -6.63976 -163.658 PRESSAVG: 50720 -17.3382 92.8277 15.3997 87.4064 21.0655 96.7995 67.7432 4.42686 6.90769 GPRESSAVG: 50720 -15.6264 98.2181 10.0515 91.6267 21.4774 89.8933 78.0298 1.26847 5.42811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50720 CPU: 132.545, 0.00254504/step Wall: 132.545, 0.00254504/step, 0.000197948 hours remaining, 209.113281 MB of memory in use. ENERGY: 50720 341.0259 1063.6019 1667.2514 50.3468 -258190.0260 29325.0362 82.8269 0.0000 16199.0345 -209460.9023 140.4864 -225659.9368 -209405.6546 140.1860 -213.0368 -177.3679 535414.0530 3.5450 3.7597 PRESSURE: 50760 -151.827 -61.0524 88.3698 -93.5039 46.4856 39.9739 189.598 17.533 57.328 GPRESSURE: 50760 -105.878 -18.0334 153.597 -181.663 106.92 17.6966 159.253 -22.864 47.7689 PRESSAVG: 50760 -100.972 142.862 89.3653 104.911 93.0904 3.31541 185.119 -56.079 37.1133 GPRESSAVG: 50760 -102.479 137.609 95.3495 105.176 91.893 0.503192 178.266 -52.3542 38.7349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50760 CPU: 132.647, 0.00254856/step Wall: 132.647, 0.00254856/step, 0.000169904 hours remaining, 209.113281 MB of memory in use. ENERGY: 50760 354.6615 1044.3476 1665.8128 59.0767 -258491.3587 29673.9108 80.3081 0.0000 16127.5484 -209485.6929 139.8665 -225613.2412 -209442.7733 140.4027 -16.0046 16.2702 534974.6327 9.7441 9.3829 PRESSURE: 50800 -98.3768 8.67011 -16.6511 -21.3436 117.846 -61.9014 39.9054 -53.6913 -77.3707 GPRESSURE: 50800 -52.7983 -25.3827 -54.5891 -7.35011 114.768 -19.4004 68.704 -59.0532 -18.9169 PRESSAVG: 50800 -84.9397 -0.467903 -12.3941 -28.0621 54.8988 -48.3487 72.6174 -52.7557 12.7949 GPRESSAVG: 50800 -83.9688 0.971358 -11.2283 -29.1489 55.8449 -46.7064 69.7628 -57.4416 11.0551 TIMING: 50800 CPU: 132.749, 0.00254265/step Wall: 132.749, 0.00254265/step, 0.000141259 hours remaining, 209.113281 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: 50800 334.5632 1046.4575 1674.2603 52.5964 -258424.0724 29563.6108 76.3332 0.0000 16202.9393 -209473.3116 140.5203 -225676.2509 -209422.4680 139.9527 -19.3004 14.3509 534896.7662 -5.7487 -5.6896 PRESSURE: 50840 -106.516 34.5414 65.5585 -19.9356 -16.4222 -42.6546 76.1971 -29.2455 -102.453 GPRESSURE: 50840 -46.7508 28.9669 68.1406 4.10039 -5.43267 -15.1596 67.7105 -28.5963 -74.729 PRESSAVG: 50840 -117.119 42.5384 -53.1918 -6.79909 133.697 -99.8982 -29.8909 -86.4993 -21.8724 GPRESSAVG: 50840 -119.664 40.8905 -53.6603 -8.62651 136.312 -98.217 -27.6031 -79.988 -21.8997 TIMING: 50840 CPU: 132.851, 0.00255491/step Wall: 132.851, 0.00255491/step, 0.000113552 hours remaining, 209.113281 MB of memory in use. ENERGY: 50840 359.1345 1070.5814 1668.3454 56.8404 -258264.2826 29459.7780 77.6352 0.0000 16109.5947 -209462.3731 139.7108 -225571.9678 -209414.5645 140.2452 -75.1301 -42.3042 534726.8788 -1.7649 -1.7508 PRESSURE: 50880 64.5944 -7.14832 -51.9739 -53.4063 -83.0022 14.1123 -101.085 -4.54948 -58.9796 GPRESSURE: 50880 115.589 -4.99708 -75.3184 -18.3932 -3.95002 39.0418 -123.564 -30.6132 -75.8401 PRESSAVG: 50880 -19.9765 4.95336 35.0765 -41.6455 41.9388 -37.0273 18.1441 -42.9136 -20.1479 GPRESSAVG: 50880 -19.4462 3.68674 32.9754 -30.6428 40.5444 -29.0282 16.2504 -51.9028 -19.332 TIMING: 50880 CPU: 132.953, 0.00254969/step Wall: 132.953, 0.00254969/step, 8.49898e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 50880 362.7041 1032.4261 1667.8242 54.3287 -258314.2652 29565.1620 77.0648 0.0000 16126.1660 -209428.5894 139.8545 -225554.7554 -209376.1010 140.0393 -25.7958 11.9328 534548.1846 0.6048 0.5887 PRESSURE: 50920 -215.564 58.869 12.8306 32.4117 -60.3975 -67.2266 -74.8673 -104.702 -63.4322 GPRESSURE: 50920 -163.489 90.2856 -27.4431 -67.7414 -32.1583 -119.975 -58.2373 -72.4332 -43.2997 PRESSAVG: 50920 -120.619 -34.8388 24.5894 -72.2706 4.27802 49.9497 -43.9053 22.2832 -11.2606 GPRESSAVG: 50920 -116.516 -31.6292 17.3111 -75.8467 2.74609 37.0605 -33.7208 28.2011 -14.2816 TIMING: 50920 CPU: 133.055, 0.00255507/step Wall: 133.055, 0.00255507/step, 5.67793e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 50920 341.0203 1054.2041 1674.4765 50.6001 -258315.9600 29478.0204 80.8398 0.0000 16180.5848 -209456.2138 140.3264 -225636.7986 -209402.4617 140.3466 -113.1312 -79.6491 534827.5770 -42.5337 -42.6837 PRESSURE: 50960 -161.548 183.632 4.20156 176.4 -51.5701 41.1733 -28.4287 -31.0963 -108.188 GPRESSURE: 50960 -123.968 203.909 48.9466 157.804 -28.9903 70.3496 -81.0879 -69.6545 -63.8025 PRESSAVG: 50960 -12.3082 83.7659 80.9101 68.5711 -12.9825 -25.3329 13.8422 -82.6154 9.67008 GPRESSAVG: 50960 -15.4225 87.7315 87.3702 66.5726 -9.90383 -14.5454 7.19529 -85.8145 10.0954 TIMING: 50960 CPU: 133.158, 0.00255982/step Wall: 133.158, 0.00255982/step, 2.84424e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 50960 354.0845 1073.3033 1670.5408 50.2659 -258352.8863 29499.7383 81.0157 0.0000 16138.6294 -209485.3084 139.9626 -225623.9378 -209438.5119 140.0612 -107.1018 -72.2536 535049.5208 -5.2069 -5.0770 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES PRESSURE: 51000 -129.979 69.6058 -34.3364 74.9233 73.1346 102.493 -31.8532 36.1571 186.587 GPRESSURE: 51000 -77.8268 94.7549 -19.4853 9.71794 76.9633 86.1349 -20.1314 -7.1671 236.291 PRESSAVG: 51000 -146.526 23.0376 25.46 25.7031 67.026 61.2911 18.0085 -7.98161 119.78 GPRESSAVG: 51000 -145.76 16.0455 27.6003 22.6099 63.4156 66.3652 16.1568 -14.1788 121.863 TIMING: 51000 CPU: 133.584, 0.0106653/step Wall: 133.584, 0.0106653/step, 0 hours remaining, 209.113281 MB of memory in use. ENERGY: 51000 323.7209 1052.7113 1673.9532 58.2864 -258381.2394 29560.1034 72.7543 0.0000 16173.7443 -209465.9656 140.2671 -225639.7099 -209415.7784 140.3577 43.2477 78.4759 535152.7189 13.4267 13.1728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 144 TCL: Setting parameter langevinpistontemp to 144 TCL: Running for 600 steps PRESSURE: 51000 -129.093 68.5196 -34.754 73.837 72.5726 99.9623 -32.2709 33.626 187.625 GPRESSURE: 51000 -77.8506 95.0748 -19.4622 10.0378 77.2807 86.031 -20.1084 -7.27103 235.836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 51000 323.7209 1052.7113 1673.9532 58.2864 -258381.2399 29560.1034 72.7543 0.0000 16173.2547 -209466.4558 140.2629 -225639.7105 -209416.3462 140.2629 43.7014 78.4221 535152.7189 43.7014 78.4221 PRESSURE: 51040 -247.224 76.1268 5.50311 131.86 -93.645 36.5167 -15.5071 -27.5496 -76.1127 GPRESSURE: 51040 -193.654 72.6705 -55.7849 114.39 -79.3084 2.08969 51.1051 -32.3206 -25.9558 PRESSAVG: 51040 -132.441 90.7891 32.188 122.094 33.8493 7.75712 20.3504 -56.3565 49.6444 GPRESSAVG: 51040 -134.43 93.7588 26.4446 122.296 36.7068 4.59518 23.2381 -55.979 49.653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51040 CPU: 133.698, 0.00255077/step Wall: 133.698, 0.00255077/step, 0.000396787 hours remaining, 209.113281 MB of memory in use. ENERGY: 51040 354.2015 1056.5943 1681.4046 57.9129 -258292.4136 29463.5162 71.4458 0.0000 16158.4042 -209448.9340 140.1341 -225607.3382 -209402.9705 140.2449 -138.9938 -99.6396 535005.6160 -16.3159 -16.0235 PRESSURE: 51080 -246.827 86.3985 162.202 127.602 56.9151 35.5019 121.996 -0.13008 33.6167 GPRESSURE: 51080 -186.407 124.302 88.872 27.0315 38.2971 78.3014 179.104 -31.6298 91.4235 PRESSAVG: 51080 -145.412 37.3878 63.0924 91.6209 112.591 0.420503 30.017 -51.2711 47.0922 GPRESSAVG: 51080 -141.951 32.8174 65.8034 94.569 107.694 -0.987093 25.2943 -51.7761 48.5203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51080 CPU: 133.799, 0.0025442/step Wall: 133.799, 0.0025442/step, 0.000367495 hours remaining, 209.113281 MB of memory in use. ENERGY: 51080 333.4989 1053.1529 1673.5674 53.3109 -258457.4636 29558.4787 71.2707 0.0000 16230.3107 -209483.8733 140.7577 -225714.1841 -209435.5020 140.3510 -52.0983 -18.8954 535199.7582 4.7570 4.7544 PRESSURE: 51120 -289.809 -86.6395 -31.7283 -74.4393 -260.121 52.5569 -63.6425 22.6261 -24.4891 GPRESSURE: 51120 -240.839 -101.722 -69.554 -92.9932 -233.911 151.653 -55.476 -59.9523 11.5658 PRESSAVG: 51120 -62.6457 1.84484 82.0821 29.6509 -102.508 17.7651 44.2963 -9.98132 131.466 GPRESSAVG: 51120 -64.95 5.91218 81.9813 25.829 -100.714 20.5939 49.517 -0.495709 132.501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51120 CPU: 133.901, 0.00253146/step Wall: 133.901, 0.00253146/step, 0.000337528 hours remaining, 209.113281 MB of memory in use. ENERGY: 51120 349.2092 1102.0025 1661.0747 54.2556 -258259.3114 29352.3371 73.7709 0.0000 16188.1325 -209478.5288 140.3919 -225666.6613 -209431.4300 140.3909 -191.4731 -154.3948 534783.0497 -11.2293 -11.0541 PRESSURE: 51160 -53.8485 131.823 63.8813 151.591 -19.8803 -60.1881 74.879 -93.4882 17.8158 GPRESSURE: 51160 -15.7233 49.7942 84.7287 189.516 12.9301 -63.8581 17.6896 -120.543 50.284 PRESSAVG: 51160 -74.5853 31.2789 -49.2999 46.5178 37.4015 -68.6685 -58.7492 -104.631 -5.25105 GPRESSAVG: 51160 -75.4372 28.3514 -55.6961 49.0609 41.1145 -75.7676 -54.6499 -107.568 -7.979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51160 CPU: 134.003, 0.00255113/step Wall: 134.003, 0.00255113/step, 0.000311804 hours remaining, 209.113281 MB of memory in use. ENERGY: 51160 349.3752 1055.0095 1664.1074 49.0116 -258334.0538 29468.8520 81.8607 0.0000 16235.8192 -209430.0183 140.8054 -225665.8374 -209378.5718 140.3615 -18.6377 15.8303 534290.9613 -14.1450 -14.1006 PRESSURE: 51200 -12.2339 -2.80223 120.564 -38.1499 50.4197 -73.6518 143.137 -76.5667 -11.3167 GPRESSURE: 51200 24.793 -45.1005 140.578 2.72701 85.7511 -106.552 95.0111 4.75139 25.2361 PRESSAVG: 51200 33.7171 -67.3554 61.3713 -71.7979 -46.966 -59.4377 78.7078 -72.3296 43.5526 GPRESSAVG: 51200 34.9355 -69.4973 66.059 -68.0167 -50.0915 -58.3618 81.6185 -66.4473 47.0998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51200 CPU: 134.105, 0.0025653/step Wall: 134.105, 0.0025653/step, 0.000285034 hours remaining, 209.113281 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: 51200 357.3676 1039.3180 1673.9845 59.1190 -258329.3844 29534.4222 82.3844 0.0000 16116.9577 -209465.8310 139.7746 -225582.7886 -209416.4577 140.1921 8.9564 45.2600 534018.2318 10.1012 10.6479 PRESSURE: 51240 -242.436 102.709 -23.8807 34.0005 -222.31 -99.4031 30.4207 -113.646 -91.01 GPRESSURE: 51240 -188.63 55.9232 12.4316 97.1056 -161.354 -73.3435 -44.7804 -133.55 -94.9997 PRESSAVG: 51240 -67.1133 -14.8819 27.8642 -70.7157 30.2698 -22.1395 75.046 -25.964 22.0795 GPRESSAVG: 51240 -69.2989 -11.2758 32.8814 -69.6753 33.9145 -25.5873 67.6216 -25.3519 20.6713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51240 CPU: 134.208, 0.00255783/step Wall: 134.208, 0.00255783/step, 0.000255783 hours remaining, 209.113281 MB of memory in use. ENERGY: 51240 361.1611 1075.2925 1675.4041 55.8034 -258223.9703 29366.7377 77.7330 0.0000 16148.5388 -209463.2998 140.0485 -225611.8386 -209412.4007 140.0144 -185.2522 -148.3280 534732.8802 -4.9213 -4.9044 PRESSURE: 51280 -68.445 9.17374 -19.3744 -67.3975 -176.498 -198.108 -5.33789 -219.915 -21.861 GPRESSURE: 51280 -36.6041 33.1063 -50.2479 -106.182 -150.08 -191.345 -33.3116 -156.283 27.5862 PRESSAVG: 51280 -19.9359 6.47045 -7.81025 -70.3563 -41.1778 -154.867 23.5295 -175.286 110.874 GPRESSAVG: 51280 -18.1281 2.89022 -14.7071 -66.1575 -42.7622 -145.74 21.2448 -181.614 111.928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51280 CPU: 134.31, 0.00255165/step Wall: 134.31, 0.00255165/step, 0.000226813 hours remaining, 209.113281 MB of memory in use. ENERGY: 51280 344.2336 1048.7958 1662.1951 54.8845 -258165.1850 29448.9545 71.7718 0.0000 16130.8434 -209403.5063 139.8950 -225534.3497 -209356.1298 139.8163 -88.9347 -53.0325 534456.7913 16.5869 17.0126 PRESSURE: 51320 -39.031 61.7965 0.530917 2.25409 -31.2646 -143.092 56.0294 -172.068 218.668 GPRESSURE: 51320 16.3107 48.7235 2.06346 -18.559 2.13817 -170.593 128.542 -209.736 240.704 PRESSAVG: 51320 -176.042 46.6091 -39.7746 -19.8485 57.5903 -63.6584 -13.4552 -88.9778 68.8956 GPRESSAVG: 51320 -174.943 43.945 -39.8252 -19.1888 54.8817 -71.7007 -13.5573 -82.2556 70.5996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51320 CPU: 134.412, 0.00255038/step Wall: 134.412, 0.00255038/step, 0.000198363 hours remaining, 209.113281 MB of memory in use. ENERGY: 51320 346.0020 1069.7712 1685.2998 56.7302 -258628.9428 29788.0573 76.4634 0.0000 16246.2857 -209360.3333 140.8962 -225606.6190 -209313.7599 140.3521 49.4575 86.3843 534340.7735 -16.5189 -16.4871 PRESSURE: 51360 -84.9974 97.6848 48.6502 63.9225 248.493 -32.3306 114.493 -71.9658 156.308 GPRESSURE: 51360 -19.237 115.711 54.7572 10.0465 257.955 5.37149 31.7312 -120.981 188.146 PRESSAVG: 51360 -148.847 17.4108 -40.9991 -36.4052 -5.38881 -172.785 23.6027 -203.402 107.182 GPRESSAVG: 51360 -150.416 26.4458 -36.4848 -44.5922 0.769549 -172.388 30.7685 -209.541 103.028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51360 CPU: 134.515, 0.00257331/step Wall: 134.515, 0.00257331/step, 0.000171554 hours remaining, 209.113281 MB of memory in use. ENERGY: 51360 349.5646 1076.1031 1684.0400 57.3349 -258537.2452 29695.0003 74.2587 0.0000 16308.2636 -209292.6800 141.4337 -225600.9436 -209243.4540 140.8234 106.6014 142.2883 534452.4355 -15.6848 -15.5395 PRESSURE: 51400 -226.91 -58.2996 -2.16596 -59.7187 -173.942 69.871 27.2113 -2.02951 -111.38 GPRESSURE: 51400 -228.615 -121.033 -6.55599 -70.198 -99.1909 57.633 10.6358 -47.5524 -72.9091 PRESSAVG: 51400 -130.511 17.8214 -60.9966 10.4067 80.9127 58.2917 -11.1922 -1.12329 73.4599 GPRESSAVG: 51400 -132.874 17.2818 -54.6583 10.3526 83.9128 61.2919 -22.8405 -6.46101 73.0199 TIMING: 51400 CPU: 134.617, 0.00255263/step Wall: 134.617, 0.00255263/step, 0.000141813 hours remaining, 209.113281 MB of memory in use. ENERGY: 51400 340.8074 1060.9956 1677.9786 57.4406 -258083.8812 29319.5643 75.7871 0.0000 16306.0454 -209245.2623 141.4145 -225551.3077 -209194.4161 141.0078 -170.7443 -133.5717 535159.9597 7.9539 8.0197 PRESSURE: 51440 47.2961 53.4058 -21.2486 39.1773 201.718 17.6489 -29.8403 -71.1016 321.504 GPRESSURE: 51440 57.7131 -20.6398 -4.98939 113.488 231.018 -8.56329 -13.5266 -30.3696 397.807 PRESSAVG: 51440 -244.47 40.9778 -5.80773 33.9909 198.666 11.2642 0.207274 -76.7638 98.076 GPRESSAVG: 51440 -238.891 43.8964 -8.08161 30.1926 193.934 10.5476 5.55992 -68.435 96.7611 TIMING: 51440 CPU: 134.719, 0.00255145/step Wall: 134.719, 0.00255145/step, 0.000113398 hours remaining, 209.113281 MB of memory in use. ENERGY: 51440 358.1295 1100.7119 1674.4193 55.7212 -258658.3771 29909.1385 76.7739 0.0000 16242.3560 -209241.1268 140.8621 -225483.4828 -209194.1816 141.0501 190.1730 228.8461 534031.5381 17.4239 17.2681 PRESSURE: 51480 -143.701 -57.4301 40.0307 -122.205 88.9068 51.9282 42.6734 -21.7657 75.7831 GPRESSURE: 51480 -135.281 -102.237 95.8917 -120.53 172.348 31.8127 -6.73821 45.398 94.6186 PRESSAVG: 51480 -87.2021 7.63971 31.8931 -39.9224 73.3811 15.3668 24.7242 -67.9526 66.405 GPRESSAVG: 51480 -91.1649 -6.40391 29.2146 -29.3489 73.6556 18.7393 21.9513 -66.5203 69.2602 TIMING: 51480 CPU: 134.821, 0.0025558/step Wall: 134.821, 0.0025558/step, 8.51935e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 51480 343.3790 1101.4275 1666.7695 54.3039 -258352.9731 29622.6911 79.0548 0.0000 16229.8257 -209255.5216 140.7535 -225485.3473 -209206.7206 141.2675 6.9964 43.8952 534481.0449 17.5280 17.2503 PRESSURE: 51520 -218.842 30.1388 6.68825 -4.88992 13.5104 -43.7843 59.0739 -86.4306 -39.7737 GPRESSURE: 51520 -139.233 24.0664 -10.8378 -15.1916 52.3182 -64.225 22.4126 -99.1757 -44.1801 PRESSAVG: 51520 -11.4202 56.0369 -33.7269 10.8706 58.4823 -1.28907 -12.563 -56.9239 -45.5888 GPRESSAVG: 51520 -12.286 63.7301 -36.421 4.81511 60.0199 -8.96021 -13.8178 -55.064 -45.5361 TIMING: 51520 CPU: 134.923, 0.00254394/step Wall: 134.923, 0.00254394/step, 5.65321e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 51520 358.9448 1060.5024 1671.3624 46.9365 -258262.5166 29457.0606 71.0807 0.0000 16338.5285 -209258.1005 141.6962 -225596.6290 -209202.5860 140.9842 -81.7019 -43.6984 534861.8114 0.4911 0.7326 PRESSURE: 51560 -49.1704 -135.396 -45.2207 -153.185 -5.15775 -120.555 35.3697 -158.709 64.3323 GPRESSURE: 51560 -14.1825 -175.819 -16.1154 -110.732 82.3369 -108.23 18.6723 -156.846 44.8994 PRESSAVG: 51560 -31.4413 -5.38503 -28.9658 -37.5573 84.27 -79.6856 29.9689 -117.527 -59.5021 GPRESSAVG: 51560 -32.0044 -1.8669 -27.2431 -39.9095 85.4251 -73.2739 29.7468 -127.432 -60.6125 TIMING: 51560 CPU: 135.024, 0.00254051/step Wall: 135.024, 0.00254051/step, 2.82279e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 51560 363.3536 1071.9150 1693.0801 49.6002 -258291.0588 29604.5899 74.0815 0.0000 16173.4881 -209260.9506 140.2649 -225434.4386 -209209.8516 141.3746 3.3347 37.6846 534789.1338 -2.2245 -2.3972 PRESSURE: 51600 -294.293 -28.5527 9.60514 -60.3256 -4.25779 -146.476 73.7277 -182.452 69.3332 GPRESSURE: 51600 -277.698 -1.00794 -11.306 -64.0177 36.2255 -130.274 115.077 -182.81 121.178 PRESSAVG: 51600 -98.1904 -29.226 5.51779 -47.485 39.7465 -26.5986 90.8647 -65.2389 46.466 GPRESSAVG: 51600 -98.059 -34.6304 1.94317 -41.8823 37.6007 -25.6389 93.2055 -59.6261 48.325 TIMING: 51600 CPU: 135.126, 0.00254482/step Wall: 135.126, 0.00254482/step, 0 hours remaining, 209.113281 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: 51600 355.1249 1052.2562 1680.0783 48.6651 -258195.9649 29546.0823 72.6943 0.0000 16228.4977 -209212.5661 140.7419 -225441.0637 -209160.5642 140.6833 -76.4060 -40.0982 535045.4366 -3.9926 -4.0444 TCL: Setting parameter langevintemp to 145 TCL: Setting parameter langevinpistontemp to 145 TCL: Running for 600 steps PRESSURE: 51600 -293.645 -33.2532 11.7694 -65.0265 -4.58987 -142.795 75.8918 -178.772 66.9334 GPRESSURE: 51600 -277.898 -1.0551 -11.3905 -64.0653 36.6273 -130.565 114.992 -183.101 121.369 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51600 355.1249 1052.2562 1680.0783 48.6651 -258195.9645 29546.0823 72.6943 0.0000 16227.9977 -209213.0656 140.7376 -225441.0633 -209163.6122 140.7376 -77.1006 -39.9673 535045.4366 -77.1006 -39.9673 PRESSURE: 51640 -244.615 105.569 -14.0562 32.0607 -122.637 1.28898 -22.8934 -45.9305 -104.01 GPRESSURE: 51640 -205.682 65.0625 -48.9852 24.4496 -85.6251 -16.4074 12.3404 -54.2081 -84.5872 PRESSAVG: 51640 -160.432 18.3914 -7.82104 -29.2492 57.161 -59.3441 15.2698 -98.2501 54.381 GPRESSAVG: 51640 -159.316 19.3274 -10.9082 -28.8717 58.7304 -66.3445 16.2782 -98.4449 51.2298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51640 CPU: 135.234, 0.0025584/step Wall: 135.234, 0.0025584/step, 0.000397974 hours remaining, 209.113281 MB of memory in use. ENERGY: 51640 357.3805 1083.1814 1668.3747 57.2315 -258138.6803 29379.8896 81.1823 0.0000 16342.2838 -209169.1565 141.7288 -225511.4404 -209123.7394 141.4003 -157.0872 -125.2981 535119.7530 -16.2967 -16.4519 PRESSURE: 51680 -252.51 56.7176 9.36734 -27.8833 107.211 -42.1248 -37.5605 -91.1922 -52.8367 GPRESSURE: 51680 -267.392 32.6214 -25.5269 -51.7973 171.329 -55.3398 5.81539 -74.1904 7.06173 PRESSAVG: 51680 -64.5168 58.942 15.8363 -24.9947 108.764 -20.1862 -13.5525 -71.7501 55.8717 GPRESSAVG: 51680 -65.5496 63.4558 16.5494 -27.0688 105.962 -16.8635 -10.0108 -70.7416 59.38 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51680 CPU: 135.336, 0.00255362/step Wall: 135.336, 0.00255362/step, 0.000368856 hours remaining, 209.113281 MB of memory in use. ENERGY: 51680 369.9216 1064.2058 1685.6240 51.5029 -258158.4266 29451.3513 78.7259 0.0000 16306.0231 -209151.0720 141.4143 -225457.0951 -209099.8441 141.5623 -66.0453 -29.6672 534848.3840 33.3728 33.2643 PRESSURE: 51720 -8.85912 -15.0956 197.34 -73.1055 61.7187 -103.993 140.265 -123.556 -1.60665 GPRESSURE: 51720 15.1826 -82.2905 167.599 -74.5694 80.043 -120.427 165.05 -108.567 68.7176 PRESSAVG: 51720 -185.458 -10.8658 137.971 -81.6791 76.071 12.707 72.4614 -23.3723 35.6176 GPRESSAVG: 51720 -184.117 -18.2994 139.78 -86.8412 76.3123 4.80633 70.0547 -19.9872 35.2844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51720 CPU: 135.439, 0.00256414/step Wall: 135.439, 0.00256414/step, 0.000341885 hours remaining, 209.113281 MB of memory in use. ENERGY: 51720 359.7444 1087.8416 1660.7707 52.9670 -258222.7873 29529.7008 75.4122 0.0000 16318.2431 -209138.1074 141.5203 -225456.3505 -209084.4777 141.3723 17.0843 54.6477 534756.9396 -24.5898 -24.1734 PRESSURE: 51760 -149.573 -8.56577 -42.0511 -77.4164 -32.3328 -50.8931 -68.9724 -24.4847 -206.317 GPRESSURE: 51760 -109.542 -21.4325 -34.9333 -78.6953 -17.5422 -11.1158 -39.4385 -33.6881 -159.412 PRESSAVG: 51760 -65.4244 -19.8026 53.958 -82.2464 95.8405 -39.747 19.2665 -32.061 -37.1239 GPRESSAVG: 51760 -66.5046 -13.2009 58.8818 -79.7906 97.1717 -31.0927 15.8488 -45.4159 -37.9417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51760 CPU: 135.541, 0.00255915/step Wall: 135.541, 0.00255915/step, 0.000312785 hours remaining, 209.113281 MB of memory in use. ENERGY: 51760 357.7054 1066.9820 1677.2752 52.8642 -257955.2362 29297.5720 84.5617 0.0000 16275.6792 -209142.5964 141.1511 -225418.2756 -209089.6231 141.2488 -129.4076 -95.4985 535437.7776 -2.2359 -2.4248 PRESSURE: 51800 -421.414 106.627 -34.8223 74.0734 -105.836 -210.665 -70.9777 -177.498 -151.578 GPRESSURE: 51800 -331.88 78.1985 3.95808 51.1108 -123.967 -207.212 -110.454 -97.5944 -113.424 PRESSAVG: 51800 -26.734 45.6943 61.5096 -2.82048 25.4887 -90.6412 28.8488 -67.4214 84.5268 GPRESSAVG: 51800 -23.7436 46.8836 53.0741 -2.136 23.0915 -90.2215 30.8749 -61.8809 83.8134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51800 CPU: 135.644, 0.00256194/step Wall: 135.644, 0.00256194/step, 0.000284661 hours remaining, 209.113281 MB of memory in use. ENERGY: 51800 361.3242 1075.0631 1660.8496 50.9967 -257849.8362 29142.5819 78.8697 0.0000 16335.4973 -209144.6536 141.6699 -225480.1509 -209089.6098 141.0079 -226.2760 -189.7573 535868.4616 27.7605 27.7204 PRESSURE: 51840 -68.8452 1.99558 168.129 -54.2179 65.4387 63.6979 135.085 104.225 72.4186 GPRESSURE: 51840 -33.185 -4.0393 205.846 -38.0787 99.4772 10.1391 125.552 106.819 108.435 PRESSAVG: 51840 -99.0161 12.8064 95.5246 -28.238 58.9885 -121.498 63.1332 -83.9513 67.3225 GPRESSAVG: 51840 -99.4698 10.2647 102.302 -30.7012 59.6617 -120.85 63.6901 -82.9606 66.3984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51840 CPU: 135.746, 0.00256147/step Wall: 135.746, 0.00256147/step, 0.000256147 hours remaining, 209.113281 MB of memory in use. ENERGY: 51840 341.3498 1047.0600 1683.1504 57.4983 -258242.9878 29514.5611 74.8602 0.0000 16379.1883 -209145.3198 142.0488 -225524.5081 -209093.0808 141.4961 23.0040 58.2424 534742.9261 9.0983 8.8634 PRESSURE: 51880 8.88686 89.8391 -28.1356 75.1922 -148.584 -111.943 7.20638 -68.8211 131.886 GPRESSURE: 51880 78.5998 120.21 10.8405 63.7008 -149.365 -73.8032 -36.8102 -112.266 177.213 PRESSAVG: 51880 -6.44658 6.03865 3.8822 -34.5405 -125.382 -64.4034 -3.05216 -20.7149 111.503 GPRESSAVG: 51880 -7.0007 9.57845 1.9368 -31.3089 -126.387 -62.7444 -1.09989 -19.9287 114.346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51880 CPU: 135.849, 0.00257656/step Wall: 135.849, 0.00257656/step, 0.000229027 hours remaining, 209.113281 MB of memory in use. ENERGY: 51880 334.8934 1064.3263 1672.5532 51.7331 -258005.1458 29462.0217 75.5260 0.0000 16268.8547 -209075.2373 141.0919 -225344.0921 -209026.2830 141.6945 -2.6035 35.4825 534879.7687 -6.7752 -6.3471 PRESSURE: 51920 98.366 18.4099 3.03072 50.2658 -145.187 -67.0145 127.195 -38.1136 136.108 GPRESSURE: 51920 136.371 43.0911 32.7721 58.3069 -130.357 -40.2514 156.432 24.5809 195.581 PRESSAVG: 51920 -38.9427 99.7614 17.5494 110.662 -109.569 -85.4163 103.036 -48.2742 132.441 GPRESSAVG: 51920 -39.8777 96.6067 20.8562 110.678 -106.071 -92.6748 95.9296 -48.047 128.746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51920 CPU: 135.952, 0.00256607/step Wall: 135.952, 0.00256607/step, 0.000199583 hours remaining, 209.113281 MB of memory in use. ENERGY: 51920 327.8243 1106.6817 1671.7975 49.9703 -258023.6313 29451.9367 81.7745 0.0000 16278.0478 -209055.5985 141.1717 -225333.6463 -209003.4270 141.3663 29.7625 67.1982 534720.2831 -5.3569 -5.7341 PRESSURE: 51960 -49.5974 9.13529 -66.473 61.229 13.4006 -132.358 100.631 -131.682 130.769 GPRESSURE: 51960 -41.9018 4.90998 -141.938 89.7212 72.7958 -88.6043 91.2062 -42.5421 170.05 PRESSAVG: 51960 5.62458 -28.9119 -37.163 2.80187 -18.8904 -72.2302 114.021 -59.3844 84.0786 GPRESSAVG: 51960 4.10183 -23.9398 -40.7167 -1.03378 -18.4152 -67.9555 116.161 -56.4932 84.5499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51960 CPU: 136.054, 0.00255569/step Wall: 136.054, 0.00255569/step, 0.000170379 hours remaining, 209.113281 MB of memory in use. ENERGY: 51960 336.2520 1078.2421 1668.9813 51.2503 -258195.2573 29524.5076 85.3278 0.0000 16416.2987 -209034.3975 142.3707 -225450.6962 -208985.4308 141.7392 31.5240 66.9814 534639.6631 23.6043 23.4122 PRESSURE: 52000 -2.84755 45.179 -10.4822 84.3332 -41.7292 -88.8983 99.146 -138.456 -57.3319 GPRESSURE: 52000 28.5253 30.2611 8.25311 105.314 -2.04157 -98.9561 91.8096 -165.4 -12.9257 PRESSAVG: 52000 -94.7035 86.7896 17.9186 135.657 17.3094 -43.273 160.393 -68.6804 59.1902 GPRESSAVG: 52000 -93.6869 79.7799 21.537 141.528 15.6621 -44.6512 161.649 -67.3485 60.8403 TIMING: 52000 CPU: 136.158, 0.00258587/step Wall: 136.158, 0.00258587/step, 0.000143659 hours remaining, 209.113281 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: 52000 334.0025 1078.2554 1685.6229 52.9232 -257983.5311 29414.3061 74.2686 0.0000 16332.8686 -209011.2838 141.6471 -225344.1524 -208965.4259 141.9285 -33.9696 4.5193 534428.0056 -6.0680 -5.7282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52040 96.6529 -56.0702 49.7541 4.9414 70.3444 -80.6972 99.6729 -145.462 -47.155 GPRESSURE: 52040 161.011 -54.5821 80.47 -29.3751 95.4415 -26.1221 74.8632 -160.936 -26.9442 PRESSAVG: 52040 -17.4041 -97.042 22.3049 -43.7815 -79.6463 -33.8281 95.1528 -94.0628 82.8131 GPRESSAVG: 52040 -18.4085 -93.4684 18.976 -49.3627 -78.7185 -31.428 95.3428 -104.473 82.195 TIMING: 52040 CPU: 136.289, 0.00329172/step Wall: 136.289, 0.00329171/step, 0.000146298 hours remaining, 209.113281 MB of memory in use. ENERGY: 52040 346.8399 1098.0323 1655.2391 55.4409 -258129.0533 29528.5946 70.1839 0.0000 16382.0600 -208992.6627 142.0737 -225374.7227 -208940.0315 141.7481 39.9474 76.5027 534230.5869 -4.7457 -4.9773 PRESSURE: 52080 -262.087 41.8914 -165.638 45.2448 -203.218 -18.9143 -163.819 -79.2992 -141.905 GPRESSURE: 52080 -226.559 69.5904 -141.425 -51.2013 -158.12 -31.2475 -201.126 -85.2969 -105.627 PRESSAVG: 52080 -62.0561 25.3404 -88.6363 66.3243 25.1909 -98.5329 -69.2747 -155.927 2.98436 GPRESSAVG: 52080 -56.5758 16.969 -87.4668 70.3419 25.5113 -97.2122 -64.1516 -148.844 -2.57027 TIMING: 52080 CPU: 136.392, 0.00257176/step Wall: 136.392, 0.00257176/step, 8.57255e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 52080 351.8554 1085.6848 1658.5406 50.5063 -257778.6527 29170.4354 71.6806 0.0000 16412.6280 -208977.3216 142.3388 -225389.9495 -208925.0936 141.8825 -202.4033 -163.4351 534988.3377 -11.2936 -11.2116 PRESSURE: 52120 -170.152 -37.0493 -100.612 -75.6416 -160.911 -53.168 -138.552 -127.353 96.406 GPRESSURE: 52120 -107.611 -28.1821 -55.5238 -141.483 -118.996 26.1245 -168.671 -186.692 95.6182 PRESSAVG: 52120 -66.403 1.35413 -40.5839 -19.0356 21.5802 1.6954 -62.5587 -75.4567 73.5785 GPRESSAVG: 52120 -68.0524 8.04902 -36.1871 -18.5548 22.3074 4.37863 -70.6338 -83.2299 73.8548 TIMING: 52120 CPU: 136.494, 0.00253713/step Wall: 136.494, 0.00253713/step, 5.63806e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 52120 352.4731 1092.0957 1675.1762 62.4090 -258002.3178 29389.7331 74.5308 0.0000 16425.5204 -208930.3794 142.4506 -225355.8998 -208882.3566 142.5247 -78.2190 -43.6631 534528.0516 9.5852 9.3700 PRESSURE: 52160 -18.0461 -5.5129 58.9154 -48.8006 264.591 55.5913 66.6804 21.3172 173.845 GPRESSURE: 52160 6.65392 -24.5355 62.3145 -38.6023 274.581 96.2165 25.7326 37.957 236.196 PRESSAVG: 52160 -143.498 71.8906 -20.7935 15.677 27.0741 -20.3972 -39.0119 -67.5694 78.4729 GPRESSAVG: 52160 -143.156 75.6749 -21.221 11.1404 24.0228 -22.2984 -37.0333 -63.58 81.2273 TIMING: 52160 CPU: 136.596, 0.0025454/step Wall: 136.596, 0.0025454/step, 2.82822e-05 hours remaining, 209.113281 MB of memory in use. ENERGY: 52160 338.4448 1106.8350 1684.6943 53.6729 -258249.0642 29665.0598 81.5297 0.0000 16394.6038 -208924.2238 142.1825 -225318.8276 -208871.6661 142.1103 140.1299 172.4768 534417.7163 -12.6503 -12.6354 PRESSURE: 52200 -132.375 76.0624 -14.416 63.08 43.2747 -42.0827 7.94718 -49.4835 111.284 GPRESSURE: 52200 -47.1512 108.086 -67.9484 -3.21382 52.5304 -19.9351 45.2598 -105.421 124.321 PRESSAVG: 52200 -84.1247 45.2182 16.3993 27.6001 32.3518 12.6682 40.2228 -12.6307 34.8299 GPRESSAVG: 52200 -87.8022 41.6873 20.3688 31.0624 32.0859 8.70321 37.8556 -6.80091 38.4014 TIMING: 52200 CPU: 136.697, 0.00254739/step Wall: 136.697, 0.00254739/step, 0 hours remaining, 209.113281 MB of memory in use. ENERGY: 52200 349.2057 1089.4187 1680.0900 48.8254 -257977.8524 29458.1092 84.7257 0.0000 16346.7144 -208920.7631 141.7672 -225267.4776 -208870.9022 142.1056 7.3945 43.2336 534253.3244 -5.6477 -5.7716 TCL: Setting parameter langevintemp to 146 TCL: Setting parameter langevinpistontemp to 146 TCL: Running for 600 steps PRESSURE: 52200 -132.758 76.4213 -14.3296 63.4391 45.7823 -40.8368 8.03371 -48.2377 113.088 GPRESSURE: 52200 -46.8371 108.217 -67.9579 -3.08319 52.0088 -20.224 45.2504 -105.71 124.603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 52200 349.2057 1089.4187 1680.0900 48.8254 -257977.8526 29458.1093 84.7257 0.0000 16346.2197 -208921.2581 141.7629 -225267.4778 -208873.1531 141.7629 8.7042 43.2583 534253.3244 8.7042 43.2583 LDB: ============= START OF LOAD BALANCING ============== 140.24 LDB: ============== END OF LOAD BALANCING =============== 140.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.241 PRESSURE: 52240 -245.969 83.9812 105.079 91.919 10.4651 85.1157 92.3889 53.8151 66.7094 GPRESSURE: 52240 -227.286 49.7077 112.861 92.7419 11.3193 116.189 119.629 7.48642 150.02 PRESSAVG: 52240 -77.4746 100.971 -9.90197 99.9611 67.7736 -14.9761 2.46569 -32.6097 5.46855 GPRESSAVG: 52240 -77.7643 100.865 -18.1413 100.891 69.8686 -15.3749 6.66017 -42.6758 3.18746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52240 CPU: 136.808, 0.00262875/step Wall: 136.808, 0.00262875/step, 0.000408916 hours remaining, 207.167969 MB of memory in use. ENERGY: 52240 358.7059 1101.8932 1668.2421 46.1526 -258051.2723 29466.3015 83.2082 0.0000 16421.4508 -208905.3181 142.4153 -225326.7689 -208854.4687 142.2585 -56.2648 -21.9821 534525.1772 -1.4108 -1.5694 PRESSURE: 52280 -207.266 87.7492 23.9078 101.296 136.378 -16.0109 -20.6418 -34.811 146.359 GPRESSURE: 52280 -148.261 89.1152 52.8117 112.388 162.084 -15.742 -47.0566 -23.0747 169.559 PRESSAVG: 52280 -138.404 34.7241 62.5977 43.8101 28.4356 2.86211 21.8502 -23.4306 130.866 GPRESSAVG: 52280 -135.688 33.4643 60.872 43.1229 29.6731 1.76509 25.3786 -12.0765 128.319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52280 CPU: 136.911, 0.00256553/step Wall: 136.911, 0.00256553/step, 0.000370577 hours remaining, 207.167969 MB of memory in use. ENERGY: 52280 362.8147 1125.3897 1670.9794 47.8845 -258131.6493 29547.6533 81.2062 0.0000 16436.0785 -208859.6430 142.5422 -225295.7216 -208805.8720 142.3690 25.1569 61.1273 534289.7212 6.9659 7.4347 LDB: ============= START OF LOAD BALANCING ============== 140.499 LDB: Largest compute 5788 load 0.018054 is 15.3% of average load 0.118214 LDB: Average compute 0.001326 is 1.1% of average load 0.118214 LDB: TIME 140.502 LOAD: AVG 0.118214 MAX 0.163916 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.168 MB LDB: TIME 140.502 LOAD: AVG 0.118214 MAX 0.163916 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: TIME 140.502 LOAD: AVG 0.118214 MAX 0.163916 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 140.504 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.509 PRESSURE: 52320 -10.0612 27.8821 122.465 75.2063 -46.628 -4.35922 82.7222 -29.9732 247.785 GPRESSURE: 52320 56.8788 36.6975 91.4674 67.2519 16.35 -5.17294 110.32 -45.6187 224.929 PRESSAVG: 52320 -134.213 54.3199 45.6874 93.3457 -38.3568 35.7174 7.80191 18.3072 80.3061 GPRESSAVG: 52320 -135.301 56.402 52.4703 88.803 -37.6465 39.4551 1.24301 15.7089 80.3557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52320 CPU: 137.024, 0.00283493/step Wall: 137.024, 0.00283493/step, 0.000377991 hours remaining, 209.992188 MB of memory in use. ENERGY: 52320 340.3678 1108.0152 1678.8546 51.2230 -258085.0176 29554.1296 75.6638 0.0000 16413.2406 -208863.5230 142.3441 -225276.7635 -208814.8187 142.2143 63.6985 99.3860 534711.9050 -30.7545 -30.8639 PRESSURE: 52360 -347.353 72.1012 149.874 76.476 -79.298 -214.027 120.089 -285.098 -149.617 GPRESSURE: 52360 -312.912 10.6929 144.546 109.193 -65.6022 -203.466 113.473 -307.347 -84.2884 PRESSAVG: 52360 -115.493 118.284 119.033 141.632 40.5864 -12.9182 89.6209 -68.0713 78.7547 GPRESSAVG: 52360 -117.425 111.479 107.873 150.232 43.5162 -16.0056 95.0126 -68.1917 77.9725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52360 CPU: 137.126, 0.00254715/step Wall: 137.126, 0.00254715/step, 0.000311319 hours remaining, 210.195312 MB of memory in use. ENERGY: 52360 354.9300 1108.1156 1679.2781 58.0172 -257957.1892 29332.3417 75.3842 0.0000 16538.6594 -208810.4630 143.4318 -225349.1224 -208759.6417 142.3197 -192.0891 -154.2677 535334.2957 1.2828 1.3547 PRESSURE: 52400 12.7668 167.971 -23.4602 146.699 -195.361 -18.1532 11.6674 -55.8153 88.7443 GPRESSURE: 52400 44.7415 99.8571 -70.719 178.446 -189.406 -54.5177 75.5765 -1.94978 156.892 PRESSAVG: 52400 -113.012 81.1378 48.3689 71.4628 -6.7511 -64.6447 48.3062 -126.149 70.4741 GPRESSAVG: 52400 -109.945 85.6473 56.3045 70.8497 -13.6936 -55.9191 42.9127 -130.406 74.3269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52400 CPU: 137.229, 0.002569/step Wall: 137.229, 0.002569/step, 0.000285445 hours remaining, 210.195312 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: 52400 353.5206 1117.5294 1683.3060 56.2682 -257837.7807 29285.2824 78.4999 0.0000 16472.7543 -208790.6199 142.8603 -225263.3742 -208741.2930 142.9669 -31.2834 4.0760 535083.6374 -16.4296 -16.4373 PRESSURE: 52440 0.50831 -11.9596 -86.4535 -32.4044 11.5285 -67.6751 -49.6226 -87.2948 -89.1102 GPRESSURE: 52440 -22.5408 -27.4172 -36.5063 -23.5783 65.7864 -97.2478 -52.7551 -74.2837 -3.84933 PRESSAVG: 52440 19.3783 59.2676 26.7383 43.5134 -69.3544 -32.7555 61.7972 -50.6621 99.0392 GPRESSAVG: 52440 19.7008 58.0798 29.3131 41.5947 -70.2038 -39.6715 60.4716 -48.2881 99.0547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52440 CPU: 137.331, 0.00255551/step Wall: 137.331, 0.0025555/step, 0.00025555 hours remaining, 210.195312 MB of memory in use. ENERGY: 52440 372.7747 1099.8629 1677.2209 55.1694 -257866.7382 29380.5613 75.9828 0.0000 16459.7840 -208745.3822 142.7478 -225205.1662 -208693.3494 142.6126 -25.6911 13.1321 534673.8269 16.3544 16.1839 PRESSURE: 52480 121.849 5.61583 2.31043 -42.9742 -35.2295 50.8705 25.5215 -12.8045 245.999 GPRESSURE: 52480 164.699 55.2525 4.48485 -85.3535 4.67498 67.8152 -17.364 -59.4263 264.45 PRESSAVG: 52480 -73.6275 80.5726 -8.58515 50.2719 -4.84597 -14.9679 27.6626 -56.9008 65.1798 GPRESSAVG: 52480 -76.5686 82.2943 -10.4874 43.2997 -1.01477 -17.6515 31.3258 -55.7897 64.1481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52480 CPU: 137.433, 0.0025469/step Wall: 137.433, 0.0025469/step, 0.000226391 hours remaining, 210.195312 MB of memory in use. ENERGY: 52480 341.6585 1108.1464 1673.6804 51.2575 -258072.0160 29596.6610 70.8566 0.0000 16526.1632 -208703.5925 143.3235 -225229.7556 -208655.6962 142.9519 110.8726 144.6078 534715.0365 -4.4312 -4.4784 PRESSURE: 52520 -18.5533 146.495 157.469 108.184 121.938 31.6964 139.835 -38.0397 139.359 GPRESSURE: 52520 32.2089 114.547 175.458 162.699 153.94 27.4238 121.234 -72.476 175.298 PRESSAVG: 52520 -71.0995 78.4995 -22.6911 32.3817 56.1658 56.1497 -23.6698 -14.4078 30.5691 GPRESSAVG: 52520 -67.1615 69.5141 -25.7653 41.3835 55.4995 63.8116 -21.9398 -16.9269 28.1224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52520 CPU: 137.535, 0.00255396/step Wall: 137.535, 0.00255396/step, 0.000198641 hours remaining, 210.195312 MB of memory in use. ENERGY: 52520 365.2016 1105.6043 1680.0760 61.8997 -258077.5757 29651.6187 72.1640 0.0000 16443.3261 -208697.6852 142.6051 -225141.0113 -208648.2052 143.2329 80.9146 120.4825 534548.7798 5.2118 5.4868 PRESSURE: 52560 -15.3915 141.19 -30.2335 129.284 -215.659 -1.89925 -76.2042 -31.0167 117.617 GPRESSURE: 52560 -6.45692 108.721 -36.1788 143.838 -163.18 51.614 -62.5232 -93.7069 175.001 PRESSAVG: 52560 -56.2976 56.2815 85.6627 33.0296 -27.4153 -23.9587 55.9593 -70.593 82.718 GPRESSAVG: 52560 -54.0304 55.2289 91.1307 32.4442 -29.2225 -27.5191 52.4095 -73.1348 82.7753 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52560 CPU: 137.638, 0.00257233/step Wall: 137.638, 0.00257232/step, 0.000171488 hours remaining, 210.195312 MB of memory in use. ENERGY: 52560 357.0788 1103.3468 1692.2416 52.7840 -257952.3397 29437.8816 71.2863 0.0000 16548.1990 -208689.5216 143.5146 -225237.7206 -208641.9509 143.1731 -37.8111 1.7881 534897.8329 -0.3316 -0.1592 PRESSURE: 52600 -143.698 39.8187 173.001 26.2468 9.85373 -131.09 80.2075 -91.7296 135.398 GPRESSURE: 52600 -103.054 66.6781 156.431 7.17998 40.8663 -114.082 60.4287 -110.346 186.879 PRESSAVG: 52600 -18.4664 91.8316 53.5405 80.5042 -0.681313 -80.2327 -15.95 -78.3697 62.8889 GPRESSAVG: 52600 -20.3972 94.5673 51.6498 84.6022 -0.725247 -82.1747 -14.91 -77.0606 65.8427 TIMING: 52600 CPU: 137.741, 0.00256765/step Wall: 137.741, 0.00256765/step, 0.000142647 hours remaining, 210.195312 MB of memory in use. ENERGY: 52600 364.8779 1112.5556 1680.5627 53.4755 -257912.3149 29510.4368 76.7461 0.0000 16481.6560 -208632.0043 142.9375 -225113.6603 -208580.9503 143.5275 0.5177 41.5639 535181.6797 14.5804 14.9068 PRESSURE: 52640 -52.1055 106.537 -30.2458 56.916 -99.1218 -164.186 -80.4771 -102.546 -139.888 GPRESSURE: 52640 -15.437 98.0393 -98.0425 52.9332 -75.7767 -117.438 -39.1895 -131.913 -88.0135 PRESSAVG: 52640 -108.595 54.8512 31.083 19.6694 -50.678 -60.7962 -46.6185 -8.49015 93.0684 GPRESSAVG: 52640 -109.017 57.5669 32.8313 16.8812 -50.3454 -62.2509 -44.301 -7.55403 93.2976 TIMING: 52640 CPU: 137.843, 0.00256231/step Wall: 137.843, 0.00256231/step, 0.000113881 hours remaining, 210.195312 MB of memory in use. ENERGY: 52640 352.0524 1101.0713 1685.5102 49.8928 -257810.6232 29386.0682 83.2001 0.0000 16520.8201 -208632.0080 143.2771 -225152.8281 -208575.1185 143.3868 -97.0385 -59.7424 535478.4309 -22.0683 -22.0217 PRESSURE: 52680 -460.241 203.504 73.1654 112.441 -236.335 -184.856 88.9502 -135.369 -160.988 GPRESSURE: 52680 -388.251 236.84 26.5124 138.14 -202.133 -202.768 103.395 -96.2231 -155.869 PRESSAVG: 52680 -63.5613 67.9092 81.2225 1.23434 -5.16362 -104.884 71.1542 -47.5196 60.3283 GPRESSAVG: 52680 -59.5674 70.0369 74.7591 -2.56282 -5.45583 -104.107 71.7696 -49.3132 57.1612 TIMING: 52680 CPU: 137.946, 0.00256633/step Wall: 137.946, 0.00256633/step, 8.55445e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 52680 353.1272 1107.0720 1675.4648 55.3515 -257369.5995 28906.3192 79.8311 0.0000 16594.5263 -208597.9075 143.9163 -225192.4338 -208543.0133 143.3986 -285.8545 -248.7509 535730.1887 -2.7989 -2.6207 PRESSURE: 52720 -94.3243 35.368 27.1004 -44.3837 86.6373 -207.422 78.8532 -217.342 294.072 GPRESSURE: 52720 -57.6539 -29.902 14.9773 -27.7884 165.65 -181.416 83.4144 -249.714 290.591 PRESSAVG: 52720 -140.961 112.839 19.9074 26.8289 44.3397 -84.1092 56.3353 -63.5123 90.7274 GPRESSAVG: 52720 -142.963 118.248 16.6177 20.7847 46.1643 -81.0256 61.3451 -66.2195 90.7912 TIMING: 52720 CPU: 138.048, 0.00255241/step Wall: 138.048, 0.00255241/step, 5.67201e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 52720 366.4638 1087.7409 1679.5107 59.1548 -257975.7885 29483.3982 72.5190 0.0000 16626.9562 -208600.0449 144.1976 -225227.0011 -208546.6444 143.4968 95.4615 132.8624 535180.2459 -1.9647 -2.0025 PRESSURE: 52760 -152.937 122.224 -51.5216 30.0696 -72.4977 123.962 50.7514 49.8749 129.512 GPRESSURE: 52760 -140.805 81.1342 -47.0864 38.837 -36.5326 136.526 0.53998 86.7924 187.044 PRESSAVG: 52760 -129.534 91.236 -17.3987 14.3601 -22.8342 -32.5496 54.6284 -75.0647 98.6503 GPRESSAVG: 52760 -130.788 84.7433 -13.4256 26.0696 -24.0712 -31.6174 50.4118 -72.8356 101.467 TIMING: 52760 CPU: 138.15, 0.00255871/step Wall: 138.15, 0.00255871/step, 2.84302e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 52760 365.9853 1081.4170 1680.7849 60.1746 -257882.6637 29461.5633 75.6175 0.0000 16542.2255 -208614.8954 143.4628 -225157.1210 -208562.7925 143.5043 -31.9741 3.2358 534914.1962 -17.9058 -17.7976 PRESSURE: 52800 -296.487 190.61 -186.191 102.824 -94.6075 -168.022 -125.684 -239.018 54.4688 GPRESSURE: 52800 -257.215 119.699 -158.374 146.39 -26.7388 -192.557 -157.966 -209.078 65.1858 PRESSAVG: 52800 -157.198 102.171 -88.4495 7.36194 33.0251 -37.403 1.358 -116.015 175.524 GPRESSAVG: 52800 -155.396 101.109 -84.6799 2.01788 31.1061 -39.6442 -2.75198 -112.211 175.275 TIMING: 52800 CPU: 138.252, 0.00252911/step Wall: 138.252, 0.00252911/step, 0 hours remaining, 210.195312 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: 52800 334.8163 1141.5384 1670.3215 58.0401 -257757.6722 29368.3829 76.0867 0.0000 16468.9548 -208639.5315 142.8273 -225108.4864 -208586.7188 143.1326 -112.2087 -72.9225 535397.1813 17.1170 16.9951 TCL: Setting parameter langevintemp to 147 TCL: Setting parameter langevinpistontemp to 147 TCL: Running for 600 steps PRESSURE: 52800 -294.621 189.63 -184.929 101.843 -95.2095 -168.054 -124.421 -239.05 56.5034 GPRESSURE: 52800 -256.941 119.597 -158.035 146.287 -26.7273 -192.261 -157.627 -208.782 65.2667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52800 334.8163 1141.5384 1670.3215 58.0401 -257757.6725 29368.3829 76.0867 0.0000 16468.4458 -208640.0409 142.8229 -225108.4867 -208590.1055 142.8229 -111.1092 -72.8006 535397.1813 -111.1092 -72.8006 PRESSURE: 52840 3.60017 34.827 4.02383 -43.8315 166.575 -54.296 32.1303 -99.0249 141.041 GPRESSURE: 52840 76.1695 43.138 -50.5666 -9.05946 126.243 -84.7041 38.79 -37.9923 226.388 PRESSAVG: 52840 -88.0267 128.515 -5.21448 53.8084 44.9315 -85.885 42.1741 -142.764 156.006 GPRESSAVG: 52840 -92.631 134.724 -8.85672 51.48 44.1213 -82.9227 43.3972 -148.884 162.1 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52840 CPU: 138.359, 0.00253794/step Wall: 138.359, 0.00253794/step, 0.000394791 hours remaining, 210.195312 MB of memory in use. ENERGY: 52840 348.0213 1088.6871 1678.0686 59.4825 -258092.4829 29700.0409 79.8950 0.0000 16545.8300 -208592.4574 143.4940 -225138.2875 -208541.4560 143.5255 103.7388 142.9335 534934.6744 37.6371 37.8633 PRESSURE: 52880 -9.40739 -29.4729 134.73 -137.991 33.3946 -37.1859 130.957 -61.3607 72.6167 GPRESSURE: 52880 25.9584 -58.4732 129.394 -115.559 67.7485 -45.1631 115.323 -30.3832 112.257 PRESSAVG: 52880 -114.951 51.9056 14.464 -44.9041 -40.7455 -35.3015 20.4949 -68.045 110.056 GPRESSAVG: 52880 -114.157 46.8538 17.6291 -39.4741 -37.7333 -37.5375 20.8251 -68.3501 105.879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52880 CPU: 138.461, 0.00254238/step Wall: 138.461, 0.00254238/step, 0.000367233 hours remaining, 210.195312 MB of memory in use. ENERGY: 52880 351.3629 1075.8591 1674.2027 52.9497 -257819.3780 29495.4648 80.8811 0.0000 16525.2946 -208563.3632 143.3159 -225088.6578 -208518.8757 143.8912 32.2013 68.6547 535091.1536 -15.2135 -15.3370 PRESSURE: 52920 -167.677 15.5667 -68.5155 -52.0081 24.0881 202.5 -36.754 180.429 -141.407 GPRESSURE: 52920 -108.776 41.0768 -75.3985 -51.8226 24.7822 163.243 -48.6312 182.249 -98.6366 PRESSAVG: 52920 -17.5638 38.0255 133.9 -48.3278 29.0425 16.6531 148.176 -7.23632 1.35328 GPRESSAVG: 52920 -14.2241 33.2272 136.302 -48.0415 28.9769 15.6785 145.389 -1.19411 -0.375775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52920 CPU: 138.563, 0.00256417/step Wall: 138.563, 0.00256417/step, 0.000341889 hours remaining, 210.195312 MB of memory in use. ENERGY: 52920 371.2264 1118.4150 1674.3960 57.4939 -257737.8377 29223.3435 76.2213 0.0000 16609.7707 -208606.9708 144.0485 -225216.7415 -208559.6380 143.7164 -94.9988 -60.8768 535319.2221 4.2773 4.7923 PRESSURE: 52960 29.3798 5.98335 -18.4704 -32.376 -169.626 -3.06907 28.2048 -15.0513 -10.6929 GPRESSURE: 52960 37.5963 75.5452 -10.7308 -111.315 -120.963 94.0102 -36.5361 -7.31861 54.5136 PRESSAVG: 52960 -32.5602 -44.2369 -7.6837 -104.948 -49.139 51.2198 37.5015 38.8781 124.017 GPRESSAVG: 52960 -31.2712 -34.1698 -14.9586 -108.788 -49.5404 58.4536 40.8416 41.3778 123.194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52960 CPU: 138.665, 0.00255126/step Wall: 138.665, 0.00255126/step, 0.000311821 hours remaining, 210.195312 MB of memory in use. ENERGY: 52960 361.8247 1109.2423 1685.8119 49.8325 -257642.1925 29288.8268 72.9255 0.0000 16525.0058 -208548.7230 143.3134 -225073.7288 -208500.9807 143.4676 -50.3132 -9.6178 535101.8411 14.1060 14.1274 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES PRESSURE: 53000 111.844 -57.0438 10.7806 -90.2413 84.9122 107.244 -6.15588 77.2059 51.5678 GPRESSURE: 53000 147.469 36.9799 74.4441 -112.872 119.598 128.53 -124.488 48.859 98.4945 PRESSAVG: 53000 -25.6883 22.5306 9.82461 -9.15256 0.0379431 37.7706 30.3037 15.7639 20.0907 GPRESSAVG: 53000 -27.0242 23.2599 15.1057 -6.95571 0.830018 34.6283 29.1387 14.1928 21.1286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53000 CPU: 138.778, 0.0028177/step Wall: 138.778, 0.0028177/step, 0.000313077 hours remaining, 210.195312 MB of memory in use. ENERGY: 53000 355.1733 1104.3404 1702.5591 55.6668 -257952.7569 29546.5259 78.5114 0.0000 16522.1295 -208587.8505 143.2885 -225109.9800 -208540.2874 143.4920 82.7746 121.8539 534755.7350 -1.8532 -1.6885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53040 -106.922 101.957 142.08 70.2611 70.6571 -148.131 117.213 -193.909 45.8793 GPRESSURE: 53040 -90.0518 113.779 137.297 75.8466 116.347 -97.1464 101.779 -242.131 95.6023 PRESSAVG: 53040 -70.6865 49.877 35.3837 30.3668 -43.5489 -41.5982 4.42586 -82.0272 59.9447 GPRESSAVG: 53040 -70.5589 43.4192 37.3646 29.9482 -43.3475 -48.8105 5.99441 -80.2202 59.614 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53040 CPU: 138.886, 0.00270313/step Wall: 138.886, 0.00270313/step, 0.000270313 hours remaining, 210.195312 MB of memory in use. ENERGY: 53040 357.0751 1090.6816 1673.1516 60.1529 -257961.9953 29480.0685 78.7992 0.0000 16668.7981 -208553.2683 144.5605 -225222.0664 -208501.5687 143.9065 3.2049 40.6324 534884.7827 -18.0969 -18.0975 PRESSURE: 53080 -208.634 23.2345 13.2375 -27.739 38.059 -86.5387 30.3712 -103.101 -2.45085 GPRESSURE: 53080 -166.305 51.2065 16.5073 24.1125 78.4839 -65.0783 92.1409 -124.037 25.6059 PRESSAVG: 53080 -104.574 40.7973 52.6577 -8.58815 110.091 -68.4471 54.5173 -98.0515 18.7397 GPRESSAVG: 53080 -103.86 39.0048 51.1634 -7.97859 110.96 -65.446 56.5218 -100.041 17.1955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53080 CPU: 138.988, 0.00253969/step Wall: 138.988, 0.00253969/step, 0.000225751 hours remaining, 210.195312 MB of memory in use. ENERGY: 53080 363.4336 1105.4627 1673.2796 56.2186 -257798.1200 29384.4247 78.1113 0.0000 16587.6601 -208549.5293 143.8568 -225137.1895 -208497.9198 144.1610 -57.6752 -20.7383 535181.6928 8.0857 8.0985 PRESSURE: 53120 -23.8627 117.529 228.106 1.56191 -133.216 -124.761 197.177 -147.693 63.7348 GPRESSURE: 53120 4.73724 167.868 227.42 -73.3059 -107.584 -94.6689 217.472 -192.438 108.61 PRESSAVG: 53120 -84.1998 64.7513 71.2209 -21.715 65.6669 -77.133 59.9688 -92.9017 106.04 GPRESSAVG: 53120 -84.628 67.7394 71.4917 -22.4466 65.4386 -68.7363 58.2306 -95.2462 105.962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53120 CPU: 139.09, 0.0025554/step Wall: 139.09, 0.0025554/step, 0.000198753 hours remaining, 210.195312 MB of memory in use. ENERGY: 53120 346.1091 1103.5988 1677.7095 53.4449 -257745.6992 29382.9361 82.7332 0.0000 16528.6227 -208570.5448 143.3448 -225099.1675 -208517.3507 143.5346 -31.1147 1.9212 535196.5075 29.1690 28.9241 PRESSURE: 53160 -179.208 6.72914 186.247 -96.5387 -17.0487 -76.3357 178.722 -68.1814 -18.2931 GPRESSURE: 53160 -139.09 -34.0807 177.391 -41.6546 24.3994 -132.063 196.748 -24.8121 10.0526 PRESSAVG: 53160 -134.721 98.563 88.071 -15.9112 -1.44884 -123.805 72.2928 -127.32 84.8061 GPRESSAVG: 53160 -134.568 96.4774 87.177 -15.4653 -0.0232511 -128.077 72.2086 -125.7 83.7973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53160 CPU: 139.192, 0.00254926/step Wall: 139.192, 0.00254926/step, 0.000169951 hours remaining, 210.195312 MB of memory in use. ENERGY: 53160 350.5019 1071.5280 1685.9640 57.1727 -257906.3427 29444.0592 80.5956 0.0000 16652.0732 -208564.4482 144.4154 -225216.5214 -208514.8201 144.0355 -71.5168 -34.8793 535036.0664 -17.1211 -16.9314 PRESSURE: 53200 -101.288 189.66 14.8055 122.013 136.676 -80.1278 32.0589 -105.297 105.188 GPRESSURE: 53200 -50.6651 184.027 -4.10325 79.934 148.24 -34.8339 31.4211 -155.035 157.442 PRESSAVG: 53200 -89.4826 51.7927 108.252 -36.7289 -4.42121 -100.447 107.721 -108.543 142.324 GPRESSAVG: 53200 -91.7729 49.8074 107.049 -36.8876 -5.22368 -108.178 107.678 -103.402 145.294 TIMING: 53200 CPU: 139.294, 0.00255954/step Wall: 139.294, 0.00255954/step, 0.000142197 hours remaining, 210.195312 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: 53200 366.0967 1112.0275 1685.9664 41.7464 -257909.5523 29507.3235 76.9398 0.0000 16634.3796 -208485.0724 144.2620 -225119.4520 -208431.1905 144.0889 46.8588 85.0057 534869.0084 16.1401 16.0992 PRESSURE: 53240 -71.8666 30.0071 48.3549 -24.7426 110.036 -66.6793 42.1336 -103.87 -8.02024 GPRESSURE: 53240 -3.61165 57.3523 66.3828 -68.4443 154.433 -126.565 16.2679 -70.3777 -9.21427 PRESSAVG: 53240 -110.472 16.6485 7.35928 -30.5764 58.5963 -93.0351 19.6682 -124.778 9.07827 GPRESSAVG: 53240 -110.468 30.7635 12.7517 -39.4509 57.537 -85.1286 23.787 -132.233 10.123 TIMING: 53240 CPU: 139.397, 0.00256129/step Wall: 139.397, 0.00256129/step, 0.000113835 hours remaining, 210.195312 MB of memory in use. ENERGY: 53240 342.3444 1097.1490 1679.3004 53.9332 -257713.0751 29319.0780 71.8436 0.0000 16656.2153 -208493.2112 144.4513 -225149.4265 -208439.2967 143.9364 10.0498 47.2022 534735.6249 -14.2660 -14.2694 PRESSURE: 53280 -352.012 136.846 -54.4876 101.72 -133.08 -54.2066 -63.0982 -78.9143 -102.163 GPRESSURE: 53280 -301.153 56.623 -44.0617 129.793 -117.398 -64.0138 -45.7229 -89.7572 -62.7532 PRESSAVG: 53280 -60.7845 30.4528 -26.7517 -14.5744 69.1471 -41.4748 -27.2535 -76.1785 31.4032 GPRESSAVG: 53280 -57.3258 22.5824 -31.1591 -1.68545 69.3902 -43.4356 -30.302 -71.7854 26.9959 TIMING: 53280 CPU: 139.499, 0.00256115/step Wall: 139.499, 0.00256114/step, 8.53715e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 53280 379.8512 1097.3118 1686.1793 48.3834 -257399.7004 29005.8075 76.9737 0.0000 16593.3619 -208511.8317 143.9062 -225105.1936 -208458.0019 143.9365 -195.7517 -160.4347 535369.3629 13.2553 13.0201 PRESSURE: 53320 -166.649 -111.95 13.096 -136.419 87.694 -60.5645 -80.0729 -24.7812 206.5 GPRESSURE: 53320 -105.192 -59.9759 4.85798 -178.833 118.292 8.65439 -62.1561 -44.3735 217.435 PRESSAVG: 53320 -140.933 22.7788 -3.95215 -17.5362 74.3767 -45.3551 -60.511 -43.975 113.539 GPRESSAVG: 53320 -144.26 23.5323 -2.88504 -14.01 72.153 -47.0159 -62.6349 -44.7845 118.725 TIMING: 53320 CPU: 139.601, 0.00255234/step Wall: 139.601, 0.00255234/step, 5.67187e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 53320 358.1909 1092.7138 1688.2400 54.8448 -257898.1246 29470.7445 76.7504 0.0000 16662.8423 -208493.7978 144.5088 -225156.6401 -208441.9424 144.0947 42.5148 76.8448 534602.4990 15.6609 15.5391 PRESSURE: 53360 -107.293 121.494 -160.702 146.384 -98.6352 -94.6449 -228.27 -58.2192 -59.0867 GPRESSURE: 53360 -64.7909 47.6504 -109.236 110.425 -68.7821 -149.305 -147.285 -32.6807 -15.3537 PRESSAVG: 53360 -123.892 89.2611 -37.7009 96.1718 -43.5594 -1.20233 -119.862 44.5957 76.2472 GPRESSAVG: 53360 -125.938 82.8985 -36.4064 87.4107 -39.7178 -2.21603 -123.141 43.5389 74.5647 TIMING: 53360 CPU: 139.704, 0.00255999/step Wall: 139.704, 0.00255999/step, 2.84443e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 53360 355.6452 1099.8729 1685.1418 53.4368 -257745.4452 29356.9515 77.7360 0.0000 16676.8651 -208439.7960 144.6304 -225116.6611 -208389.6533 144.3157 -88.3384 -49.6423 535170.9843 -30.4013 -30.3638 PRESSURE: 53400 -182.341 40.4853 -25.6034 29.609 -116.974 -19.7924 10.0967 -48.1149 -63.7372 GPRESSURE: 53400 -121.617 118.249 26.5963 20.8823 -97.8299 -100.594 -34.8109 51.6111 -36.4654 PRESSAVG: 53400 -45.8529 -60.0103 9.03955 -53.7592 -5.22832 -86.3356 -8.69944 -77.9071 82.2542 GPRESSAVG: 53400 -45.4625 -53.9234 11.9712 -50.5531 -4.84649 -91.2119 -13.7234 -71.9434 81.4056 TIMING: 53400 CPU: 139.805, 0.00254234/step Wall: 139.805, 0.00254234/step, 0 hours remaining, 210.195312 MB of memory in use. ENERGY: 53400 350.0946 1089.4111 1694.5238 52.4186 -257538.8447 29195.2742 77.9494 0.0000 16641.9028 -208437.2704 144.3272 -225079.1732 -208388.6427 144.2368 -121.0173 -85.3041 534823.3447 10.3910 10.3655 TCL: Setting parameter langevintemp to 148 TCL: Setting parameter langevinpistontemp to 148 TCL: Running for 600 steps PRESSURE: 53400 -186.064 41.7836 -24.9589 30.9072 -115.422 -19.0083 10.7409 -47.3316 -63.3102 GPRESSURE: 53400 -122.302 118.166 26.8141 20.7989 -97.8455 -100.378 -34.5934 51.8264 -36.6094 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 53400 350.0946 1089.4111 1694.5238 52.4186 -257538.8450 29195.2741 77.9494 0.0000 16641.3995 -208437.7739 144.3228 -225079.1734 -208386.0182 144.3228 -121.5988 -85.5856 534823.3447 -121.5988 -85.5856 PRESSURE: 53440 -173.483 151.275 -62.0606 68.8493 142.908 -95.3302 -40.3741 -147.809 86.6145 GPRESSURE: 53440 -111.139 242.364 -32.3288 -48.2021 138.427 -73.865 -26.3456 -101.907 133.306 PRESSAVG: 53440 -100.81 104.979 -25.3241 61.5767 28.0882 -15.2624 16.1697 -64.5629 35.1202 GPRESSAVG: 53440 -98.8908 108.838 -32.1522 55.5433 26.7577 -4.75692 19.8649 -63.586 33.2381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53440 CPU: 139.912, 0.00252895/step Wall: 139.912, 0.00252895/step, 0.000393393 hours remaining, 210.195312 MB of memory in use. ENERGY: 53440 362.1244 1091.2587 1680.0569 55.3701 -257625.6955 29356.7155 77.4520 0.0000 16569.1015 -208433.6164 143.6958 -225002.7179 -208382.9614 144.4801 18.6799 53.5314 534230.8971 -12.5337 -12.9650 PRESSURE: 53480 -62.9901 76.6676 -22.0399 -47.2518 -27.5531 6.51139 -18.3689 -67.3835 -23.9097 GPRESSURE: 53480 -58.0535 81.0902 33.9539 -45.3323 20.4777 76.26 5.3514 -102.953 37.0884 PRESSAVG: 53480 -120.246 34.4482 3.41937 -77.3966 47.0393 -37.8323 16.4565 -105.78 85.1746 GPRESSAVG: 53480 -125.435 32.2678 3.15927 -72.2875 47.5781 -35.2261 25.9433 -114.98 89.9429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53480 CPU: 140.014, 0.00255293/step Wall: 140.014, 0.00255293/step, 0.000368757 hours remaining, 210.195312 MB of memory in use. ENERGY: 53480 367.6196 1095.5025 1676.1991 48.7728 -257746.4934 29360.4115 78.8881 0.0000 16677.3121 -208441.7878 144.6343 -225119.0999 -208391.9594 144.1802 -38.1510 -0.1624 534690.7723 3.9892 4.0288 PRESSURE: 53520 -119.009 139.406 -89.796 62.3771 52.315 -65.3424 -124.926 -125.111 31.7031 GPRESSURE: 53520 -55.7551 190.534 -82.6928 30.6139 100.271 -115.373 -110.993 -116.811 40.5114 PRESSAVG: 53520 -100.668 42.9786 -69.0587 -65.242 -16.6556 -57.4846 -90.0806 -123.862 74.6958 GPRESSAVG: 53520 -95.6121 41.7442 -77.4175 -66.882 -18.8724 -53.9604 -86.8365 -124.882 71.6385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53520 CPU: 140.116, 0.00255141/step Wall: 140.116, 0.00255141/step, 0.000340188 hours remaining, 210.195312 MB of memory in use. ENERGY: 53520 377.0442 1095.1537 1689.4406 57.4082 -257821.9834 29447.3622 70.6092 0.0000 16644.2877 -208440.6777 144.3479 -225084.9653 -208392.3288 144.6383 -11.6637 28.3424 534728.6644 -14.2093 -14.2820 PRESSURE: 53560 -71.2822 -75.7214 149.181 -93.2166 -41.3782 158.291 46.3244 109.908 168.045 GPRESSURE: 53560 -37.7845 -42.2375 96.0696 -107.138 13.4414 73.6371 74.3531 142.81 191.794 PRESSAVG: 53560 -81.1561 13.318 34.7538 -32.3023 2.7594 11.7339 -33.2184 -41.3574 85.2728 GPRESSAVG: 53560 -85.3741 14.1685 41.9727 -32.5424 2.48456 2.46349 -40.0351 -35.0541 88.3904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53560 CPU: 140.218, 0.00255117/step Wall: 140.218, 0.00255117/step, 0.00031181 hours remaining, 210.195312 MB of memory in use. ENERGY: 53560 354.0616 1104.8493 1688.4493 54.1644 -257948.8885 29515.4988 75.7601 0.0000 16701.0627 -208455.0422 144.8403 -225156.1049 -208403.4214 144.5202 18.4614 55.8171 535116.8327 2.2920 1.8336 PRESSURE: 53600 -57.969 98.3594 -6.82106 60.6292 121.235 -57.3414 -105.937 -78.3197 63.5265 GPRESSURE: 53600 33.7254 116.455 19.6488 51.6626 96.8148 -88.8443 -98.3461 -68.6286 102.936 PRESSAVG: 53600 -136.903 74.2488 -5.088 53.2889 46.6778 -38.3087 -106.754 -73.9404 97.8919 GPRESSAVG: 53600 -132.54 72.9565 -0.206495 56.2534 44.8644 -35.5192 -108.768 -74.9869 95.3118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53600 CPU: 140.321, 0.00257048/step Wall: 140.321, 0.00257048/step, 0.000285608 hours remaining, 210.195312 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: 53600 356.4338 1100.1643 1689.9007 55.1420 -257875.7076 29563.6113 78.9940 0.0000 16590.4863 -208440.9752 143.8813 -225031.4615 -208386.9912 144.0057 42.2640 77.8254 535244.7747 2.5557 2.5453 PRESSURE: 53640 -384.202 3.09907 129.341 -58.414 -179.385 -82.9014 50.0407 -102.631 16.7198 GPRESSURE: 53640 -339.744 28.9975 117.481 -95.2063 -116.999 -90.3771 42.5348 -142.601 25.2701 PRESSAVG: 53640 -167.553 42.809 97.1636 -1.12392 10.4103 -15.2826 1.67809 -34.449 117.703 GPRESSAVG: 53640 -171.719 39.4719 92.5554 -3.03075 12.8529 -10.8943 8.23695 -39.711 119.295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53640 CPU: 140.423, 0.00255521/step Wall: 140.423, 0.0025552/step, 0.00025552 hours remaining, 210.195312 MB of memory in use. ENERGY: 53640 379.1724 1104.4594 1677.5191 58.0267 -257488.6137 29147.4138 81.1009 0.0000 16662.0993 -208378.8221 144.5024 -225040.9214 -208325.8969 144.1533 -182.2891 -143.8243 535545.6179 -13.1468 -13.1902 PRESSURE: 53680 -316.847 -59.0109 59.6162 -147.706 -236.074 -91.6309 114.562 -85.5208 -131.928 GPRESSURE: 53680 -254.602 -86.5304 69.2126 -46.8632 -232.87 -99.2882 71.4487 -72.788 -82.3298 PRESSAVG: 53680 -13.3965 55.4509 53.4748 -25.7332 -8.06821 -25.7365 41.119 -34.4616 98.1763 GPRESSAVG: 53680 -11.3868 59.6936 54.574 -28.2024 -5.35975 -23.7347 35.3684 -30.3805 93.4012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53680 CPU: 140.525, 0.00254386/step Wall: 140.525, 0.00254387/step, 0.000226121 hours remaining, 210.195312 MB of memory in use. ENERGY: 53680 369.5478 1111.2355 1664.0212 59.7540 -257299.9544 28983.4803 75.3774 0.0000 16632.3880 -208404.1502 144.2447 -225036.5382 -208354.0550 144.4787 -228.2829 -189.9339 535444.4586 25.5705 25.5515 PRESSURE: 53720 -165.511 153.042 -121.806 48.3226 -41.6196 -223.415 67.4878 -199.854 -7.12901 GPRESSURE: 53720 -124.6 115.558 -168.571 132.249 13.2306 -122.274 87.006 -276.054 9.37871 PRESSAVG: 53720 -113.462 42.1748 -24.8152 -51.9242 9.35633 -40.9307 108.744 -23.0597 115.791 GPRESSAVG: 53720 -114.881 33.6261 -23.289 -46.3319 8.4987 -48.5993 107.446 -25.7877 118.839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53720 CPU: 140.628, 0.00256153/step Wall: 140.628, 0.00256153/step, 0.00019923 hours remaining, 210.195312 MB of memory in use. ENERGY: 53720 343.1357 1107.0055 1682.7082 54.5676 -257510.5328 29253.9593 74.6161 0.0000 16644.0969 -208350.4433 144.3462 -224994.5402 -208299.7230 144.4389 -71.4200 -33.9971 535237.4583 3.8953 4.1522 PRESSURE: 53760 -81.7684 1.75209 -84.545 -53.4566 -45.4563 -70.57 118.29 -7.59112 193.312 GPRESSURE: 53760 -42.1782 28.4022 -109.882 -47.7178 0.441581 -63.686 160.739 -11.0637 220.666 PRESSAVG: 53760 -106.742 39.3527 -55.6487 -43.5826 -79.6977 -152.482 142.067 -107.601 92.0799 GPRESSAVG: 53760 -106.264 39.7738 -63.4244 -38.8585 -78.2524 -146.257 147.954 -110.037 89.4019 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53760 CPU: 140.73, 0.00255986/step Wall: 140.73, 0.00255986/step, 0.000170658 hours remaining, 210.195312 MB of memory in use. ENERGY: 53760 364.3026 1111.4030 1698.8063 55.4702 -257902.5763 29509.5046 77.9204 0.0000 16708.4766 -208376.6926 144.9046 -225085.1693 -208327.8677 144.8985 22.0291 59.6431 535023.8287 -31.4534 -31.7048 PRESSURE: 53800 3.33911 -35.7043 -90.4282 -73.0898 -132.226 -159.582 53.1107 -116.333 7.52966 GPRESSURE: 53800 60.2485 -52.3936 -109.357 -96.6834 -110.03 -112.409 100.429 -138.184 34.2861 PRESSAVG: 53800 -21.8831 6.29529 -40.9308 -29.8307 -62.1349 -132.158 127.468 -72.4573 82.1611 GPRESSAVG: 53800 -22.7196 6.34352 -38.1427 -31.847 -62.344 -136.136 125.076 -73.3711 83.7451 TIMING: 53800 CPU: 140.832, 0.00254772/step Wall: 140.832, 0.00254772/step, 0.00014154 hours remaining, 210.195312 MB of memory in use. ENERGY: 53800 356.4035 1063.0978 1684.9977 54.9043 -257739.3674 29405.5577 83.6122 0.0000 16682.8313 -208407.9628 144.6822 -225090.7942 -208356.3390 144.8009 -40.4525 -5.1651 535363.2049 -0.6190 -0.4395 PRESSURE: 53840 -101.265 11.6648 -31.0378 9.98461 116.644 147.645 66.2297 109.459 -84.8228 GPRESSURE: 53840 -49.6846 68.4061 -79.2768 -12.5843 142.218 177.524 110.76 66.9838 -47.7593 PRESSAVG: 53840 4.50031 -7.77048 -111.715 -30.1091 22.8373 -31.567 14.166 -28.6827 -9.49363 GPRESSAVG: 53840 5.20386 3.31495 -112.234 -32.913 21.503 -32.6596 20.4846 -21.3383 -9.19341 TIMING: 53840 CPU: 140.934, 0.00254213/step Wall: 140.934, 0.00254213/step, 0.000112984 hours remaining, 210.195312 MB of memory in use. ENERGY: 53840 360.1510 1063.6405 1685.4678 56.1031 -257737.0318 29413.9346 82.1927 0.0000 16673.1868 -208402.3552 144.5985 -225075.5420 -208345.5349 144.5576 -23.1480 14.9247 535026.3126 5.9480 5.8378 PRESSURE: 53880 -44.4153 49.2868 131.901 48.9672 66.3258 -74.1332 135.256 -163.714 -65.1709 GPRESSURE: 53880 -15.0561 26.8081 160.93 49.8577 114.761 -96.1677 140.58 -164.427 -24.5302 PRESSAVG: 53880 5.75174 56.0453 98.1807 61.5477 94.3823 -35.1471 139.841 -101.001 -113.423 GPRESSAVG: 53880 5.94389 53.2031 104.393 51.7737 93.5374 -34.5335 130.144 -96.0587 -111.771 TIMING: 53880 CPU: 141.036, 0.00255561/step Wall: 141.036, 0.00255561/step, 8.51869e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 53880 374.0136 1113.8434 1678.8188 51.7811 -257627.2379 29396.4476 79.0072 0.0000 16561.2932 -208372.0330 143.6281 -224933.3262 -208320.9522 144.3387 -14.4201 25.0584 534979.1919 -4.4296 -4.0967 PRESSURE: 53920 -39.162 18.9056 -27.7113 38.3575 118.388 15.1432 -18.4889 -120.815 -7.86023 GPRESSURE: 53920 4.11283 79.1821 -61.9818 75.3399 143.484 -60.5517 -7.27406 -107.887 27.9168 PRESSAVG: 53920 -82.7024 49.3161 28.9496 57.4118 115.1 45.6022 32.0143 -73.5857 -35.3908 GPRESSAVG: 53920 -83.9833 48.4721 18.8512 60.2576 114.827 52.0779 40.798 -84.0948 -33.5346 TIMING: 53920 CPU: 141.139, 0.00256855/step Wall: 141.139, 0.00256855/step, 5.7079e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 53920 351.8677 1107.7358 1684.2751 46.7479 -257648.8298 29286.1354 78.1378 0.0000 16748.0932 -208345.8368 145.2481 -225093.9300 -208294.9326 144.3382 23.7887 58.5046 535247.2843 -0.9979 -0.8970 PRESSURE: 53960 7.77065 15.2635 -34.2487 41.2464 170.482 225.619 -31.1747 83.2516 91.2585 GPRESSURE: 53960 62.1901 -63.7251 -0.679972 67.8446 203.601 230.584 -113.487 91.9886 114.747 PRESSAVG: 53960 -96.9061 19.7653 -54.7511 41.7822 26.7107 111.573 -48.1369 -33.9745 39.05 GPRESSAVG: 53960 -95.3349 12.9936 -49.6272 48.9777 25.6963 95.1978 -51.0648 -24.9331 36.7432 TIMING: 53960 CPU: 141.241, 0.00255115/step Wall: 141.241, 0.00255115/step, 2.83461e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 53960 331.6230 1129.8102 1666.9678 59.6246 -257808.0655 29464.5961 78.9812 0.0000 16744.8073 -208331.6553 145.2197 -225076.4626 -208280.0036 144.7940 89.8370 126.8462 535370.3805 -10.3818 -10.9651 PRESSURE: 54000 -148.887 -112.771 87.967 -144.806 -125.529 -23.5696 52.9496 -84.4433 -95.6328 GPRESSURE: 54000 -116.687 -121.458 67.2297 -159.176 -80.283 -107.235 21.3125 -49.7912 -52.6459 PRESSAVG: 54000 -123.209 -42.6483 -0.856511 -40.8679 96.1153 21.951 -14.4753 -85.6049 -24.6383 GPRESSAVG: 54000 -121.855 -38.3043 1.57785 -47.5605 91.505 30.6467 -20.2762 -95.3613 -21.046 TIMING: 54000 CPU: 141.345, 0.00260618/step Wall: 141.345, 0.00260617/step, 0 hours remaining, 210.195312 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: 54000 366.2316 1106.0089 1692.6590 64.5852 -257585.1782 29341.3160 77.5947 0.0000 16674.0360 -208262.7469 144.6059 -224936.7829 -208213.1089 144.9245 -123.3498 -83.2052 536070.4639 -17.2441 -17.1320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 149 TCL: Setting parameter langevinpistontemp to 149 TCL: Running for 600 steps PRESSURE: 54000 -147.324 -112.477 88.4439 -144.512 -123.076 -20.9148 53.4267 -81.7882 -94.9271 GPRESSURE: 54000 -116.606 -121.167 67.0506 -158.885 -80.0681 -107.247 21.1336 -49.8031 -52.8235 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54000 366.2316 1106.0089 1692.6590 64.5852 -257585.1786 29341.3161 77.5947 0.0000 16673.5292 -208263.2541 144.6015 -224936.7833 -208214.5349 144.6015 -121.7757 -83.1658 536070.4639 -121.7757 -83.1658 PRESSURE: 54040 -57.798 7.4098 69.0048 -73.077 19.9766 5.94026 28.908 -15.9961 294.708 GPRESSURE: 54040 -8.36056 31.674 76.544 -127.931 54.6068 -27.6055 -32.6858 -30.6222 324.07 PRESSAVG: 54040 -66.1339 -17.9732 101.601 -71.6475 -31.056 -46.9722 56.9115 -75.1363 50.1513 GPRESSAVG: 54040 -65.6287 -19.2224 101.244 -63.355 -26.9935 -50.9915 54.6835 -64.7017 45.5335 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54040 CPU: 141.487, 0.00256063/step Wall: 141.487, 0.00256063/step, 0.00039832 hours remaining, 210.195312 MB of memory in use. ENERGY: 54040 356.9347 1091.9783 1685.2299 60.6960 -257748.2865 29582.0582 75.8988 0.0000 16680.0247 -208215.4658 144.6578 -224895.4905 -208164.6792 145.1616 85.6288 123.4387 535200.9406 -15.6795 -15.6963 PRESSURE: 54080 -241.956 20.6811 108.366 -125.547 -101.221 -10.4719 102.816 -40.2245 -54.8823 GPRESSURE: 54080 -179.912 74.3224 107.675 -98.7933 -86.5731 -8.23341 79.9151 -65.1902 -12.6604 PRESSAVG: 54080 -140.813 29.7348 23.2732 -93.9941 63.5044 -88.9141 11.1994 -120.005 131.626 GPRESSAVG: 54080 -141.897 28.6226 25.8284 -95.91 67.0847 -94.7371 10.8482 -126.609 128.663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54080 CPU: 141.589, 0.00256041/step Wall: 141.589, 0.00256042/step, 0.000369838 hours remaining, 210.195312 MB of memory in use. ENERGY: 54080 351.3579 1135.3307 1677.2085 57.6088 -257446.9209 29230.7275 76.5133 0.0000 16722.0652 -208196.1091 145.0224 -224918.1743 -208150.6137 145.0725 -132.6865 -93.0485 535648.8816 18.1060 17.9504 PRESSURE: 54120 -108.168 180.518 -110.726 66.6761 -19.8489 -74.6601 -100.587 -91.9322 -10.1387 GPRESSURE: 54120 -72.7723 186.842 -113.35 25.8599 16.1806 -34.6444 -124.541 -105.044 27.7783 PRESSAVG: 54120 -48.5716 116.18 -47.9322 -17.09 -28.5448 -73.4839 -51.2716 -92.4337 79.3756 GPRESSAVG: 54120 -49.9151 121.11 -54.4176 -18.173 -31.6572 -70.2892 -45.2978 -83.6739 84.1713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54120 CPU: 141.692, 0.00256991/step Wall: 141.692, 0.00256991/step, 0.000342655 hours remaining, 210.195312 MB of memory in use. ENERGY: 54120 358.0615 1092.1603 1690.7650 58.4604 -257643.3769 29319.3320 75.0901 0.0000 16860.5034 -208189.0043 146.2230 -225049.5077 -208133.5444 145.5389 -46.0519 -9.6044 534822.9830 0.7531 0.8663 PRESSURE: 54160 -281.975 -26.5486 28.317 -53.8098 -83.8297 -275.984 74.8092 -247.001 -35.2233 GPRESSURE: 54160 -223.477 -87.6458 -4.05822 17.5525 -56.5006 -263.09 109.939 -231.758 -3.62929 PRESSAVG: 54160 -101.16 52.4965 13.7592 -25.5065 35.153 -121.71 56.9348 -111.892 6.71026 GPRESSAVG: 54160 -103.68 50.477 14.7103 -24.0056 37.4742 -121.437 49.2759 -120.431 8.69342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54160 CPU: 141.794, 0.00254528/step Wall: 141.794, 0.00254528/step, 0.00031109 hours remaining, 210.195312 MB of memory in use. ENERGY: 54160 360.7542 1121.7278 1670.4561 54.8045 -257315.1509 29139.5495 81.0930 0.0000 16739.1584 -208147.6073 145.1707 -224886.7657 -208098.8679 145.3268 -133.6759 -94.5358 535376.9328 -19.7654 -19.1708 PRESSURE: 54200 66.1265 200.683 127.928 249.746 77.1614 -58.5794 208.652 -15.4541 222.837 GPRESSURE: 54200 83.6215 150.502 174.455 290.966 118.971 -105.843 185.7 66.9853 274.406 PRESSAVG: 54200 -73.5657 32.3729 67.1863 53.4073 35.9966 -78.8631 126.983 -41.1906 43.3133 GPRESSAVG: 54200 -69.9928 38.0819 76.7831 52.88 34.2453 -70.9268 127.902 -40.4562 39.8516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54200 CPU: 141.896, 0.00254364/step Wall: 141.896, 0.00254364/step, 0.000282627 hours remaining, 210.195312 MB of memory in use. ENERGY: 54200 337.6913 1147.2412 1670.6149 59.4587 -257702.4488 29514.5482 73.2598 0.0000 16811.3165 -208088.3182 145.7965 -224899.6347 -208039.3866 145.6449 122.0416 158.9996 534983.4136 1.9147 1.3681 PRESSURE: 54240 -60.7519 -25.2439 180.881 24.0966 -243.815 12.7049 326.194 43.5564 28.4695 GPRESSURE: 54240 -18.2843 -21.0787 196.621 56.3271 -192.415 -22.4597 342.01 75.1559 49.7593 PRESSAVG: 54240 -81.827 69.942 96.2443 120.653 -39.429 -80.7944 205.313 -37.866 82.3578 GPRESSAVG: 54240 -82.4947 63.4991 85.9315 120.928 -39.4137 -86.7834 211.757 -33.271 82.6947 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54240 CPU: 141.998, 0.00254818/step Wall: 141.998, 0.00254818/step, 0.000254818 hours remaining, 210.195312 MB of memory in use. ENERGY: 54240 363.6974 1132.1795 1676.7515 54.1920 -257299.7417 29094.1155 80.8393 0.0000 16810.1031 -208087.8632 145.7859 -224897.9664 -208038.2169 145.9056 -92.0324 -53.6468 535613.1549 -12.9660 -13.0713 PRESSURE: 54280 60.1319 -74.5181 -29.9292 0.385307 40.0544 -123.39 67.4675 -126.09 9.13039 GPRESSURE: 54280 60.5245 -154.205 -79.9445 65.8979 95.2751 -146.301 78.9631 -116.504 69.1315 PRESSAVG: 54280 -28.2377 19.9661 83.1229 79.2463 -61.487 -54.6757 216.982 -42.1234 153.822 GPRESSAVG: 54280 -29.6818 16.3554 80.3076 77.8373 -61.4895 -51.4636 211.535 -49.0965 155.303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54280 CPU: 142.099, 0.00254249/step Wall: 142.099, 0.00254248/step, 0.000225999 hours remaining, 210.195312 MB of memory in use. ENERGY: 54280 365.6578 1108.1519 1697.5705 47.4925 -257589.4651 29426.2115 78.1013 0.0000 16804.4596 -208061.8199 145.7370 -224866.2794 -208008.3968 145.6762 36.4389 74.9771 534982.7795 21.3659 21.3774 PRESSURE: 54320 -194.17 111.546 49.5998 146.383 -176.21 -45.1108 41.2826 -59.0927 -4.42383 GPRESSURE: 54320 -108.605 124.584 -10.7262 167.845 -151.881 -73.1238 63.0425 -62.7924 5.27548 PRESSAVG: 54320 -29.6136 4.48407 -6.60852 67.2233 -54.117 -102.142 37.3698 -109.679 50.2736 GPRESSAVG: 54320 -30.1332 6.74073 -3.84305 66.6377 -56.0067 -100.035 46.3077 -111.323 53.8073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54320 CPU: 142.202, 0.00255384/step Wall: 142.202, 0.00255384/step, 0.000198632 hours remaining, 210.195312 MB of memory in use. ENERGY: 54320 403.2283 1119.3042 1683.0388 54.8893 -257363.3044 29197.1541 78.2892 0.0000 16820.7223 -208006.6781 145.8780 -224827.4004 -207950.1655 145.9891 -124.9347 -85.0700 535187.9155 -11.1523 -10.7776 PRESSURE: 54360 -460.17 -84.9337 49.4093 -120.078 -227.99 -122.004 -4.57823 -139.559 -179.419 GPRESSURE: 54360 -439.969 -38.7244 -2.29273 -131.866 -203.738 -136.229 -0.524376 -87.7603 -122.152 PRESSAVG: 54360 -65.3408 75.1905 51.0979 64.6848 28.2675 -88.3624 9.32744 -103.925 85.3634 GPRESSAVG: 54360 -60.4114 75.0992 51.0149 70.3082 28.4668 -96.8268 8.16344 -97.0754 78.9436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54360 CPU: 142.304, 0.00255027/step Wall: 142.304, 0.00255027/step, 0.000170018 hours remaining, 210.195312 MB of memory in use. ENERGY: 54360 374.0722 1148.6395 1678.8126 52.8099 -257052.5896 28897.3999 73.9904 0.0000 16854.0598 -207972.8053 146.1671 -224826.8651 -207923.7949 146.0283 -289.1930 -255.2866 535378.0881 16.0967 15.6663 PRESSURE: 54400 -214.723 -46.571 -32.4352 -129.838 -111.002 -34.1917 -131.604 -72.2275 40.1502 GPRESSURE: 54400 -196.675 -40.7691 -96.5572 -90.6504 -13.4131 5.72796 -120.358 -122.494 54.5207 PRESSAVG: 54400 -118.162 -36.1381 -9.7343 -101.38 -12.6948 -54.7642 -96.1908 -88.086 112.661 GPRESSAVG: 54400 -124.615 -31.7951 -12.3246 -100.585 -7.50763 -45.284 -92.6046 -93.5243 113.233 TIMING: 54400 CPU: 142.405, 0.0025397/step Wall: 142.405, 0.0025397/step, 0.000141095 hours remaining, 210.195312 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: 54400 365.5846 1091.9906 1692.8479 63.8430 -257361.1405 29231.8223 75.6449 0.0000 16863.4305 -207975.9768 146.2484 -224839.4072 -207924.8749 146.2149 -95.1916 -51.8558 535202.5389 -6.0652 -6.2966 PRESSURE: 54440 -209.093 105.157 71.3044 7.87884 -134.374 38.9407 -26.6637 7.18197 172.498 GPRESSURE: 54440 -152.244 44.3632 130.464 7.65764 -106.052 31.687 11.9988 7.34254 208.482 PRESSAVG: 54440 -96.0782 7.36652 70.7326 -94.7447 -79.7234 -35.9626 -22.0616 -75.4573 62.7133 GPRESSAVG: 54440 -95.747 0.91823 70.7805 -93.5547 -81.2098 -42.0347 -29.263 -71.4129 63.9867 TIMING: 54440 CPU: 142.507, 0.00254304/step Wall: 142.507, 0.00254304/step, 0.000113024 hours remaining, 210.195312 MB of memory in use. ENERGY: 54440 359.1269 1121.7657 1676.0097 64.3974 -257444.4280 29325.0242 77.6990 0.0000 16799.2808 -208021.1243 145.6921 -224820.4051 -207968.2135 146.2607 -56.9895 -16.6045 535245.3928 -37.6961 -37.6567 PRESSURE: 54480 -29.2166 106.467 22.6031 -19.9937 90.1012 -71.4494 -9.67448 -73.647 -136.589 GPRESSURE: 54480 -5.67604 151.24 53.0961 11.1824 135.865 -41.7077 -38.7754 -112.495 -97.5904 PRESSAVG: 54480 -81.5149 89.1574 54.4587 -25.1216 4.75248 -20.589 -19.1247 -34.5389 18.7079 GPRESSAVG: 54480 -82.3833 101.233 66.0386 -30.3791 6.84141 -19.0826 -21.2791 -32.2704 17.1214 TIMING: 54480 CPU: 142.608, 0.00254008/step Wall: 142.608, 0.00254008/step, 8.46693e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 54480 367.8449 1148.1091 1695.0836 61.3662 -257532.0738 29305.7019 75.6521 0.0000 16917.4902 -207960.8259 146.7172 -224878.3160 -207912.6765 146.6409 -25.2348 10.8662 535337.6407 -19.3515 -19.4735 PRESSURE: 54520 -34.4914 244.281 -28.2947 134.666 -25.3836 55.5955 -30.5584 12.1629 179.239 GPRESSURE: 54520 29.2043 254.605 -9.4799 108.564 45.8009 -11.5791 -86.6544 10.1385 168.942 PRESSAVG: 54520 -72.7002 125.321 -10.9666 5.63992 -24.822 12.2658 -26.903 -10.5257 136.015 GPRESSAVG: 54520 -70.0166 118.423 -16.4067 5.49182 -27.995 12.7242 -21.0593 -6.97551 136.496 TIMING: 54520 CPU: 142.71, 0.00254577/step Wall: 142.71, 0.00254577/step, 5.65727e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 54520 365.8794 1112.6057 1681.7718 51.3670 -257408.6224 29374.3184 74.2417 0.0000 16852.4447 -207895.9937 146.1531 -224748.4383 -207848.2620 146.2776 39.7881 81.3159 535307.7609 12.8308 12.8282 PRESSURE: 54560 -19.762 95.4886 -88.7581 15.521 -10.1889 121.739 -94.4854 80.0055 -243.184 GPRESSURE: 54560 14.814 78.2974 -77.4635 -16.4648 33.1564 141.066 -51.8134 50.2542 -200.801 PRESSAVG: 54560 -74.302 133.2 6.15293 36.6769 16.469 -22.7215 -1.1318 -64.3699 -5.57941 GPRESSAVG: 54560 -75.3481 138.726 4.18985 37.0856 15.4655 -17.3541 -4.95171 -74.9862 -2.87451 TIMING: 54560 CPU: 142.812, 0.0025457/step Wall: 142.812, 0.0025457/step, 2.82855e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 54560 367.5408 1113.6856 1707.7682 50.2630 -257238.6518 29155.0612 72.6796 0.0000 16823.4868 -207948.1666 145.9020 -224771.6534 -207898.0414 146.1025 -91.0450 -50.9437 535292.4973 -21.1375 -20.9190 PRESSURE: 54600 23.3813 131.364 -28.8181 111.892 23.4668 121.448 -0.713413 80.7667 -18.2892 GPRESSURE: 54600 42.8721 147.732 -34.8807 164.474 38.594 61.0545 0.0160437 147.03 59.9126 PRESSAVG: 54600 53.9716 93.7234 -23.8295 46.9449 -43.2389 28.6862 -11.4536 -9.50171 -27.089 GPRESSAVG: 54600 55.4085 87.3193 -29.8426 42.8058 -42.185 25.5658 -10.5024 -3.21309 -29.305 TIMING: 54600 CPU: 142.914, 0.00255112/step Wall: 142.914, 0.00255112/step, 0 hours remaining, 210.195312 MB of memory in use. ENERGY: 54600 366.6191 1119.7979 1687.6029 57.4867 -257299.7824 29271.1646 76.6628 0.0000 16787.0125 -207933.4359 145.5857 -224720.4484 -207879.3045 146.0073 9.5196 47.1262 535115.5493 -5.4521 -5.3605 TCL: Setting parameter langevintemp to 150 TCL: Setting parameter langevinpistontemp to 150 TCL: Running for 600 steps PRESSURE: 54600 21.0942 131.552 -28.337 112.081 28.149 120.664 -0.232099 79.9827 -20.8737 GPRESSURE: 54600 42.8849 147.479 -34.8463 164.221 39.3219 60.682 0.0506368 146.657 59.8429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 54600 366.6191 1119.7979 1687.6029 57.4867 -257299.7839 29271.1646 76.6628 0.0000 16786.5073 -207933.9426 145.5813 -224720.4499 -207882.3522 145.5813 9.4565 47.3499 535115.5493 9.4565 47.3499 PRESSURE: 54640 -117.983 135.061 -171.87 127.003 108.505 -62.2562 -121.587 -95.5655 38.6784 GPRESSURE: 54640 -67.0782 99.9008 -108.183 185.272 125.632 -49.8898 -84.121 -78.6046 74.6978 PRESSAVG: 54640 -59.0776 26.7751 -81.9039 13.1878 55.682 17.002 -48.5613 -19.9172 23.2265 GPRESSAVG: 54640 -58.8601 27.2853 -79.1482 18.1635 57.9855 12.892 -42.1208 -19.2295 20.8071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54640 CPU: 143.022, 0.00255365/step Wall: 143.022, 0.00255365/step, 0.000397235 hours remaining, 210.195312 MB of memory in use. ENERGY: 54640 366.3471 1123.9121 1673.2936 51.3749 -257236.4322 29296.3605 76.8155 0.0000 16729.2810 -207919.0475 145.0850 -224648.3285 -207867.6678 146.0423 9.7336 44.4174 534905.4801 6.6103 6.6442 PRESSURE: 54680 -127.064 -42.8579 -62.7039 -42.9218 -227.112 14.827 4.91047 -6.35601 33.9147 GPRESSURE: 54680 -78.9718 -26.1827 -102.003 -35.8085 -182.243 -56.3637 -4.14432 -12.3003 61.9688 PRESSAVG: 54680 -16.2252 58.0344 34.41 56.7628 -103.211 -62.7952 96.5194 -95.1523 115.997 GPRESSAVG: 54680 -21.1258 62.7123 35.4475 51.8221 -106.031 -54.665 87.3693 -98.555 123.042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54680 CPU: 143.123, 0.00253719/step Wall: 143.123, 0.00253719/step, 0.000366483 hours remaining, 210.195312 MB of memory in use. ENERGY: 54680 354.5001 1109.6270 1678.8132 60.5700 -257126.4311 29062.5494 75.3626 0.0000 16896.5781 -207888.4307 146.5359 -224785.0089 -207835.4726 146.3297 -106.7538 -66.4153 534883.0488 -1.1464 -1.3716 PRESSURE: 54720 -150.917 146.777 -73.346 131.641 -76.8372 -113.818 -15.8584 -129.791 -37.7426 GPRESSURE: 54720 -123.438 134.522 -79.5071 128.905 -34.3549 -147.392 33.9247 -152.667 8.9751 PRESSAVG: 54720 -87.9797 0.247415 -92.1471 2.88812 29.5796 -67.3138 -30.579 -78.9258 74.4014 GPRESSAVG: 54720 -83.6373 -3.05427 -86.6231 4.28797 27.2485 -77.4644 -32.1494 -79.1065 71.7456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54720 CPU: 143.225, 0.00254219/step Wall: 143.225, 0.00254219/step, 0.000338959 hours remaining, 210.195312 MB of memory in use. ENERGY: 54720 371.4173 1123.3265 1684.8736 53.4648 -257482.8023 29321.9118 78.9582 0.0000 16966.4763 -207882.3739 147.1421 -224848.8501 -207827.0954 146.8901 -88.4991 -49.6058 534676.4479 5.3338 5.1189 PRESSURE: 54760 78.4782 68.752 -53.4593 -25.053 -88.9123 -68.7351 -57.6633 -84.1344 79.9574 GPRESSURE: 54760 142.082 30.0815 -67.2612 -81.6432 -43.2211 -18.0391 -47.1698 -99.3887 89.1671 PRESSAVG: 54760 -2.08236 50.0785 -6.47437 -16.1331 -34.2255 -91.4399 26.0101 -108.54 93.0025 GPRESSAVG: 54760 -2.38104 47.0963 -12.2073 -13.8013 -32.684 -92.1855 28.2774 -107.526 91.5873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54760 CPU: 143.327, 0.00254522/step Wall: 143.327, 0.00254522/step, 0.000311082 hours remaining, 210.195312 MB of memory in use. ENERGY: 54760 369.7121 1108.7707 1690.3329 53.0940 -257303.2199 29325.2329 73.6218 0.0000 16821.4525 -207861.0029 145.8844 -224682.4555 -207810.1177 146.4443 23.1744 62.6759 534544.7458 18.8982 18.8407 PRESSURE: 54800 -199.909 -60.659 -85.8249 -189.923 -206.768 60.0941 -124.256 60.9503 -89.4232 GPRESSURE: 54800 -150.641 -64.0654 -76.1408 -130.049 -190.849 102.744 -120.017 90.3863 -42.2289 PRESSAVG: 54800 0.212875 72.6972 -20.6401 -41.1369 -54.9382 -28.8541 -48.2282 -38.7179 57.0414 GPRESSAVG: 54800 0.333034 74.8068 -17.4336 -50.0769 -52.9569 -23.2826 -46.9845 -40.3797 55.8604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54800 CPU: 143.429, 0.00255791/step Wall: 143.429, 0.00255791/step, 0.000284212 hours remaining, 210.195312 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: 54800 358.1174 1065.5025 1695.5689 64.9562 -257071.3212 28998.0595 72.5774 0.0000 16940.7063 -207875.8330 146.9186 -224816.5392 -207818.9625 146.4185 -165.3666 -127.9062 534740.4085 0.7720 1.0789 PRESSURE: 54840 -210.536 -56.4985 43.9786 -107.588 -202.456 -158.816 -19.215 -166.933 -21.6206 GPRESSURE: 54840 -182.846 -94.4032 55.4683 -95.6423 -181.07 -128.247 -18.6847 -193.173 38.5706 PRESSAVG: 54840 -42.7005 6.11667 -10.3093 -85.6485 -92.4449 3.65908 -63.9461 3.37345 137.641 GPRESSAVG: 54840 -45.6189 8.77328 -11.8546 -87.1167 -94.7094 3.31407 -68.1706 3.68865 141.593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54840 CPU: 143.53, 0.00252464/step Wall: 143.53, 0.00252464/step, 0.000252464 hours remaining, 210.195312 MB of memory in use. ENERGY: 54840 360.7335 1141.3911 1680.5084 56.6446 -257160.7737 29046.3223 76.8465 0.0000 16952.3091 -207846.0182 147.0192 -224798.3273 -207792.0923 146.6598 -144.8708 -108.4485 535091.7315 0.8319 0.4214 PRESSURE: 54880 -124.022 10.1943 126.344 1.62082 -73.094 144.607 95.4897 105.681 162.054 GPRESSURE: 54880 -18.4531 46.9917 111.109 -6.63986 -57.5512 105.224 68.5981 162.532 149.586 PRESSAVG: 54880 -106.247 29.2654 70.274 14.7709 70.5568 -7.8237 22.0895 -26.9596 50.0872 GPRESSAVG: 54880 -101.758 31.7619 70.6979 17.5256 68.9086 -6.04298 21.1794 -26.3901 47.6097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54880 CPU: 143.632, 0.00253521/step Wall: 143.632, 0.00253521/step, 0.000225352 hours remaining, 210.195312 MB of memory in use. ENERGY: 54880 358.5669 1115.6061 1670.1080 53.4662 -257320.6436 29256.2224 75.7759 0.0000 16997.2562 -207793.6419 147.4090 -224790.8981 -207741.3957 146.9254 -11.6872 24.5271 534828.9945 4.7990 4.9201 PRESSURE: 54920 -61.2221 136.707 25.9611 97.1149 89.1833 13.1094 39.5924 -63.4677 59.3217 GPRESSURE: 54920 -18.0847 101.547 26.0874 60.6099 130.59 17.982 -46.6766 -43.8277 83.4293 PRESSAVG: 54920 -79.9397 17.5359 -45.7889 -2.69472 -34.3661 77.7968 -48.891 13.3728 134.304 GPRESSAVG: 54920 -81.6638 9.86135 -49.9527 3.8028 -34.3104 75.9342 -43.4917 19.7661 135.906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54920 CPU: 143.734, 0.00255352/step Wall: 143.734, 0.00255353/step, 0.000198608 hours remaining, 210.195312 MB of memory in use. ENERGY: 54920 371.7632 1099.5429 1676.2627 56.7630 -257278.9145 29354.2952 80.0108 0.0000 16856.2670 -207784.0097 146.1863 -224640.2767 -207733.5449 146.7847 29.0943 65.3117 534574.8939 6.6660 6.6439 PRESSURE: 54960 -198.019 30.2539 -8.6967 7.46389 -310.852 -62.8697 24.1727 -112.271 -172.547 GPRESSURE: 54960 -152.076 -3.81766 -2.59325 51.5425 -231.934 -52.0635 33.0288 -106.971 -178.344 PRESSAVG: 54960 -106.895 52.5579 65.7921 18.0788 31.9778 -42.0447 84.2144 -107.013 51.9104 GPRESSAVG: 54960 -106.539 61.462 73.8604 10.975 34.322 -42.5928 80.0487 -114.182 49.1266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54960 CPU: 143.836, 0.00255111/step Wall: 143.836, 0.00255111/step, 0.000170074 hours remaining, 210.195312 MB of memory in use. ENERGY: 54960 365.7809 1120.0324 1677.9711 54.3209 -256929.9132 28992.3550 84.0660 0.0000 16846.9014 -207788.4856 146.1051 -224635.3870 -207738.1824 146.7154 -227.1396 -187.4514 535541.7558 -7.6691 -7.6967 PRESSURE: 55000 -101.541 20.6602 72.2734 61.3597 9.39855 45.5516 101.352 -18.9903 -22.0935 GPRESSURE: 55000 -81.0362 0.256641 81.9932 126.782 84.179 22.4931 46.4382 28.4724 -3.08993 PRESSAVG: 55000 -19.9627 45.6549 13.0518 62.6856 16.7009 23.7351 53.5959 -34.3515 66.4126 GPRESSAVG: 55000 -18.614 34.8364 8.9525 73.0705 19.0979 26.4597 58.4111 -35.4024 63.3006 TIMING: 55000 CPU: 143.94, 0.00259311/step Wall: 143.94, 0.0025931/step, 0.000144061 hours remaining, 210.195312 MB of memory in use. ENERGY: 55000 363.4472 1098.6259 1683.3706 58.8167 -257517.1933 29429.8988 77.1755 0.0000 17045.2499 -207760.6086 147.8252 -224805.8585 -207707.1749 147.0839 -38.0787 0.0176 535219.7436 21.0503 21.2615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55040 17.155 96.2111 -111.802 116.37 -21.9064 -58.2373 -136.025 -112.929 88.6988 GPRESSURE: 55040 46.169 152.851 -34.3945 71.4627 10.8763 14.0619 -193.051 -118.299 142.885 PRESSAVG: 55040 -106.61 57.5636 -28.3493 87.4273 58.4653 -36.7626 -34.4991 -95.9799 22.7148 GPRESSAVG: 55040 -103.276 61.52 -26.5028 92.6552 55.7702 -38.4609 -38.2636 -95.0175 21.4844 TIMING: 55040 CPU: 144.059, 0.00298056/step Wall: 144.059, 0.00298057/step, 0.00013247 hours remaining, 210.195312 MB of memory in use. ENERGY: 55040 341.2868 1149.9379 1690.6990 53.3686 -257215.8375 29229.5294 78.9213 0.0000 16934.2134 -207737.8811 146.8623 -224672.0945 -207685.9105 147.2007 27.9824 66.6434 535513.7189 -8.4766 -8.6737 PRESSURE: 55080 115.269 32.2164 45.2139 46.5585 -89.216 68.096 28.0667 6.15575 64.6806 GPRESSURE: 55080 163.462 72.8198 28.5694 10.6179 -68.4692 68.0557 71.187 10.8765 111.274 PRESSAVG: 55080 69.4584 151.563 -19.9212 177.043 -66.8894 -4.3675 -48.7004 -62.531 -5.93885 GPRESSAVG: 55080 66.1916 156.189 -15.7956 163.765 -68.429 1.44407 -55.7322 -61.7027 -0.865245 TIMING: 55080 CPU: 144.161, 0.00256324/step Wall: 144.161, 0.00256324/step, 8.54414e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 55080 338.8441 1109.5154 1675.9389 61.1316 -257322.3347 29319.9951 75.2417 0.0000 16985.7217 -207755.9461 147.3090 -224741.6678 -207702.5390 146.7093 30.2447 68.7553 535072.4614 -1.1233 -1.0342 PRESSURE: 55120 76.8232 49.5243 79.6566 25.99 59.0435 4.95108 117.027 -51.8394 -135.274 GPRESSURE: 55120 150.222 112.924 71.5874 -13.0385 101.224 46.876 144.554 -71.8661 -142.637 PRESSAVG: 55120 -14.8633 52.6789 36.3824 44.2032 12.1975 -42.512 41.2202 -102.022 -32.4276 GPRESSAVG: 55120 -16.1661 55.3776 30.774 39.1766 10.6375 -48.4333 43.7261 -99.1852 -29.3638 TIMING: 55120 CPU: 144.264, 0.00256312/step Wall: 144.264, 0.00256312/step, 5.69583e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 55120 382.5722 1105.7720 1687.3473 60.8896 -257248.4271 29307.7707 76.0505 0.0000 16898.7639 -207729.2609 146.5548 -224628.0248 -207676.7414 146.8467 0.1975 36.2701 534632.6850 -11.6978 -11.6308 PRESSURE: 55160 -232.983 34.6249 -5.65324 22.0478 -309.797 -114.683 122.275 -172.287 -200.026 GPRESSURE: 55160 -199.679 35.295 24.4828 4.25095 -283.661 -50.325 122.54 -212.673 -155.447 PRESSAVG: 55160 29.9754 27.0729 60.1586 -2.27783 113.672 -31.1479 149.252 -84.7891 -118.925 GPRESSAVG: 55160 31.3252 20.88 62.3173 3.61746 115.508 -25.8478 156.011 -87.0594 -121.704 TIMING: 55160 CPU: 144.366, 0.00256451/step Wall: 144.366, 0.00256451/step, 2.84945e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 55160 361.7714 1114.9688 1677.2049 58.4544 -256811.2016 28872.6143 72.5967 0.0000 16953.9684 -207699.6227 147.0336 -224653.5911 -207650.4859 147.1558 -247.6019 -212.9286 535482.6443 8.2407 8.3766 PRESSURE: 55200 66.91 85.6133 -8.2861 135.715 101.871 24.7726 96.9469 -58.8366 -94.2772 GPRESSURE: 55200 121.415 100.483 -51.6645 158.308 133.091 -38.3699 119.878 -12.2321 -63.2708 PRESSAVG: 55200 -31.3404 -13.0969 -75.7424 15.7343 -26.7254 14.6272 47.6261 -60.1408 36.2748 GPRESSAVG: 55200 -30.6618 -19.996 -76.3593 19.1927 -28.1476 13.7341 48.1493 -56.9545 36.8013 TIMING: 55200 CPU: 144.469, 0.00255659/step Wall: 144.469, 0.00255659/step, 0 hours remaining, 210.195312 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: 55200 355.6739 1142.1598 1689.4597 63.0513 -257208.8192 29277.7168 72.6157 0.0000 16971.4458 -207636.6961 147.1852 -224608.1420 -207585.4444 147.6001 24.8345 63.7451 534584.2766 -7.2637 -7.3361 TCL: Setting parameter langevintemp to 151 TCL: Setting parameter langevinpistontemp to 151 TCL: Running for 600 steps PRESSURE: 55200 66.9595 83.8566 -6.1251 133.958 102.61 25.4557 99.1074 -58.1534 -91.2118 GPRESSURE: 55200 121.357 100.603 -51.4935 158.428 133.296 -38.2799 120.048 -12.1419 -63.3537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55200 355.6739 1142.1598 1689.4597 63.0513 -257208.8196 29277.7167 72.6157 0.0000 16970.9375 -207637.2050 147.1808 -224608.1425 -207586.4839 147.1808 26.1193 63.7664 534584.2766 26.1193 63.7664 PRESSURE: 55240 200.692 137.251 -50.1972 202.977 197.623 4.53878 36.483 -40.2451 125.592 GPRESSURE: 55240 155.689 146.329 -89.6473 124.3 280.718 2.18382 79.3219 -73.6365 204.222 PRESSAVG: 55240 -65.5372 32.2731 -11.9861 87.5817 83.223 -65.378 85.8897 -126.793 2.09516 GPRESSAVG: 55240 -65.8626 38.8264 -11.7698 85.526 83.1162 -62.9682 89.6707 -135.725 2.51631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55240 CPU: 144.577, 0.00255769/step Wall: 144.577, 0.00255769/step, 0.000397862 hours remaining, 210.195312 MB of memory in use. ENERGY: 55240 354.0886 1136.4589 1661.9295 54.2137 -257275.0907 29429.4690 73.9830 0.0000 16922.7681 -207642.1798 146.7630 -224564.9479 -207589.7872 147.2655 174.6355 213.5429 534150.1063 6.5936 6.5900 PRESSURE: 55280 -184.832 -72.8322 -111.939 -2.11266 -270.468 -76.2577 16.1241 -86.2992 -80.8264 GPRESSURE: 55280 -111.924 -58.598 -196.997 41.2312 -241.831 -54.0461 59.9055 -73.7461 -67.111 PRESSAVG: 55280 49.0766 -3.79013 -57.2705 66.0129 -98.7157 12.6014 53.8487 -16.1708 95.8159 GPRESSAVG: 55280 47.4753 -7.39562 -66.6854 74.1418 -97.2363 3.81932 58.7789 -4.02366 94.9337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55280 CPU: 144.679, 0.00256247/step Wall: 144.679, 0.00256247/step, 0.000370134 hours remaining, 210.195312 MB of memory in use. ENERGY: 55280 360.3719 1119.1095 1678.2536 55.0368 -256766.4826 28815.4874 74.9951 0.0000 17028.2995 -207634.9288 147.6782 -224663.2283 -207581.8014 147.1404 -178.7089 -140.2886 535142.9972 15.3922 15.0576 PRESSURE: 55320 37.8879 26.7907 -121.478 79.5303 78.6621 -29.691 -51.1499 -4.44607 -42.7786 GPRESSURE: 55320 43.4947 66.522 -85.0164 81.1825 120.796 -61.886 -77.4955 32.4905 19.875 PRESSAVG: 55320 -52.7629 -24.5309 7.05277 30.6133 -47.0848 -70.6555 112.75 -60.047 125.986 GPRESSAVG: 55320 -53.8427 -10.9698 11.4007 25.2795 -46.0075 -68.425 102.267 -60.8251 125.345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55320 CPU: 144.782, 0.00256337/step Wall: 144.782, 0.00256337/step, 0.000341783 hours remaining, 210.195312 MB of memory in use. ENERGY: 55320 365.4795 1136.3638 1678.0370 60.2340 -257114.5640 29212.2857 76.5895 0.0000 16982.8773 -207602.6973 147.2843 -224585.5746 -207549.5107 147.3835 24.5905 61.3886 534421.2542 8.7127 8.4982 PRESSURE: 55360 -171.873 -89.5051 38.5038 -96.5956 -186.877 -135.567 -19.5402 -136.403 141.852 GPRESSURE: 55360 -89.5132 -106.999 82.4298 -1.76511 -183.331 -114.725 4.36278 -104.808 152.9 PRESSAVG: 55360 7.38554 12.1418 -35.2815 35.164 -118.171 -119.088 -28.6715 -105.941 108.887 GPRESSAVG: 55360 8.12443 2.61901 -27.3235 38.7664 -122.717 -118.735 -30.5096 -111.142 111.884 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55360 CPU: 144.884, 0.00256294/step Wall: 144.884, 0.00256295/step, 0.000313249 hours remaining, 210.195312 MB of memory in use. ENERGY: 55360 367.1174 1120.5768 1689.5401 62.8292 -256979.9666 29115.4129 82.6370 0.0000 16979.5465 -207562.3068 147.2554 -224541.8532 -207511.2305 147.5833 -72.2994 -39.9811 534695.4063 -0.6328 -0.9029 PRESSURE: 55400 -170.969 17.3595 39.2707 -26.5536 -28.3615 -154.29 -192.917 -179.195 -13.6989 GPRESSURE: 55400 -118.038 3.28749 -15.185 18.9568 -6.23244 -214.786 -161.174 -207.823 18.3486 PRESSAVG: 55400 -82.6344 15.4437 -27.7172 -2.2336 -20.4739 -45.9782 -176.771 -55.4812 128.018 GPRESSAVG: 55400 -77.5194 17.728 -33.9469 -5.51614 -22.2504 -48.9294 -169.797 -47.7536 124.893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55400 CPU: 144.986, 0.00254794/step Wall: 144.986, 0.00254795/step, 0.000283105 hours remaining, 210.195312 MB of memory in use. ENERGY: 55400 371.4432 1112.4649 1686.6307 55.2208 -257079.8388 29153.7646 83.9086 0.0000 17091.7547 -207524.6512 148.2286 -224616.4059 -207471.0837 148.0935 -71.0098 -35.3074 534784.1374 8.3031 8.3745 PRESSURE: 55440 -44.331 82.2609 20.8249 -29.2929 -284.739 41.9517 -233.058 1.8497 -220.086 GPRESSURE: 55440 9.93058 114.407 12.2074 -37.675 -278.237 50.8983 -226.434 -35.7362 -176.487 PRESSAVG: 55440 -39.0954 11.8953 62.6301 -79.6809 -4.91547 -127.617 -194.977 -159.388 24.3459 GPRESSAVG: 55440 -41.1151 5.41088 67.7019 -78.072 -3.35023 -118.062 -195.713 -172.03 24.8211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55440 CPU: 145.088, 0.00255167/step Wall: 145.088, 0.00255167/step, 0.000255167 hours remaining, 210.195312 MB of memory in use. ENERGY: 55440 365.2855 1130.2937 1672.7492 53.0449 -256878.9295 29023.3276 82.9910 0.0000 17017.3775 -207533.8602 147.5835 -224551.2377 -207479.8210 147.7046 -183.0520 -148.2645 534884.6595 -6.5550 -6.5481 PRESSURE: 55480 -174.598 19.5923 -12.0482 -104.438 -82.4531 -4.20735 -169.402 -62.0425 115.899 GPRESSURE: 55480 -126.8 98.509 25.5133 -70.2056 -30.5501 69.4575 -145.748 -127.157 123.871 PRESSAVG: 55480 -23.6481 125.853 21.1661 12.1009 -12.8465 -33.2317 -196.309 -91.847 11.8713 GPRESSAVG: 55480 -22.0526 135.534 17.7492 11.3101 -12.1627 -37.5113 -201.301 -85.6111 9.05272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55480 CPU: 145.191, 0.00256456/step Wall: 145.191, 0.00256455/step, 0.00022796 hours remaining, 210.195312 MB of memory in use. ENERGY: 55480 351.4428 1111.6095 1676.3865 56.6252 -256890.5850 29086.0302 74.3156 0.0000 17029.0975 -207505.0778 147.6852 -224534.1752 -207452.2090 147.6302 -47.0509 -11.1597 534741.4617 -8.2078 -8.3876 PRESSURE: 55520 -126.023 12.0768 -55.8671 -61.7882 -3.02658 71.3188 -126.541 35.4707 -56.3485 GPRESSURE: 55520 -79.5323 -32.8336 -117.968 -45.3562 -10.6899 81.0723 -105.634 40.1124 6.05509 PRESSAVG: 55520 -54.4498 76.6132 60.9835 -34.4962 17.0213 -21.0557 -52.8746 -69.205 119.227 GPRESSAVG: 55520 -55.8754 72.873 58.8336 -35.1048 16.1111 -21.642 -47.7979 -70.3738 122.179 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55520 CPU: 145.293, 0.00254535/step Wall: 145.293, 0.00254535/step, 0.000197972 hours remaining, 210.195312 MB of memory in use. ENERGY: 55520 371.7128 1129.5479 1677.2212 56.4547 -257097.8074 29166.2140 76.0100 0.0000 17153.2376 -207467.4093 148.7618 -224620.6469 -207411.2546 148.1102 -61.7992 -28.0557 534951.7553 27.2661 27.4714 PRESSURE: 55560 -39.7598 20.0449 -45.6097 12.0334 -129.992 -101.345 -8.11736 -99.9861 51.7919 GPRESSURE: 55560 17.4988 -23.4521 68.6443 96.032 -91.8912 -151.707 -70.2548 -121.498 75.1715 PRESSAVG: 55560 -45.9392 28.9306 3.99224 -7.54453 -20.1419 -37.9565 -9.8013 -54.4837 76.1018 GPRESSAVG: 55560 -52.9335 34.6137 4.09549 -9.64138 -14.3572 -33.2514 -10.8563 -50.8204 78.0341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55560 CPU: 145.394, 0.0025448/step Wall: 145.394, 0.0025448/step, 0.000169653 hours remaining, 210.195312 MB of memory in use. ENERGY: 55560 365.1995 1119.1235 1683.8440 58.2899 -257092.3745 29218.7986 73.0801 0.0000 17110.3964 -207463.6425 148.3902 -224574.0389 -207405.4320 148.3282 -39.3200 0.2597 535067.7956 3.3402 3.5811 PRESSURE: 55600 -285.817 -43.8148 -11.153 31.5264 -55.2328 -101.413 100.208 -97.878 -15.0695 GPRESSURE: 55600 -231.372 -37.1301 -29.291 37.4424 -25.5318 -87.0005 81.2463 -91.5094 17.524 PRESSAVG: 55600 -96.2578 79.84 14.9264 110.419 -18.3731 -33.0327 94.2802 -25.1302 87.353 GPRESSAVG: 55600 -91.9987 77.5114 10.0934 104.651 -20.9032 -38.4869 94.7592 -22.0971 85.279 TIMING: 55600 CPU: 145.497, 0.00255309/step Wall: 145.497, 0.00255309/step, 0.000141838 hours remaining, 210.195312 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: 55600 353.3956 1118.1015 1705.0348 62.1754 -256790.9867 28999.2751 76.9351 0.0000 17004.9195 -207471.1497 147.4755 -224476.0692 -207419.0665 147.9512 -118.7065 -79.7932 535262.5665 -9.0926 -9.2076 PRESSURE: 55640 16.0737 -0.853006 -164.019 130.269 -191.748 -35.0394 -70.7063 -65.7628 -47.8122 GPRESSURE: 55640 29.8891 6.37773 -121.714 107.366 -91.0192 14.9396 -119.721 -130.887 -47.3281 PRESSAVG: 55640 -49.5773 12.5973 -151.415 128.946 -40.6011 -52.6299 -44.9906 -66.7117 67.578 GPRESSAVG: 55640 -53.1716 9.05926 -143.16 128.645 -38.0663 -44.6246 -50.9646 -79.5878 68.3233 TIMING: 55640 CPU: 145.599, 0.00254957/step Wall: 145.599, 0.00254957/step, 0.000113314 hours remaining, 210.195312 MB of memory in use. ENERGY: 55640 384.3851 1141.9610 1665.4384 53.4389 -256743.4703 29009.9235 82.1238 0.0000 16947.6616 -207458.5379 146.9789 -224406.1995 -207404.5869 147.7936 -74.4953 -36.1527 535366.2294 -7.5335 -7.6382 PRESSURE: 55680 -149.093 -33.306 -115.456 66.3436 153.292 -58.4704 -75.6308 -100.922 115.251 GPRESSURE: 55680 -83.1917 -80.483 -110.546 100.926 155.482 -66.7012 -122.763 -113.829 148.934 PRESSAVG: 55680 -28.0271 -37.7866 -76.2889 79.155 5.6178 27.0951 -8.57123 -14.7905 51.0746 GPRESSAVG: 55680 -25.2482 -30.1564 -75.8463 81.2358 3.5883 17.9233 -6.75956 -6.89503 49.9126 TIMING: 55680 CPU: 145.701, 0.00255534/step Wall: 145.701, 0.00255535/step, 8.51782e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 55680 377.7925 1129.6895 1693.5342 57.2775 -257176.1468 29256.5383 83.0559 0.0000 17177.0822 -207401.1767 148.9686 -224578.2588 -207345.4000 148.6423 39.8166 73.7415 534761.6034 9.5551 9.4176 PRESSURE: 55720 -30.6162 72.4008 147.123 65.0394 -161.57 -75.2148 139.081 -66.4611 -97.2899 GPRESSURE: 55720 2.3545 90.1743 113.889 8.12422 -129.006 -49.4086 211.488 -61.0364 -46.1752 PRESSAVG: 55720 -26.2957 37.9408 27.5356 76.0644 12.1357 2.65509 29.6009 -17.1927 49.7905 GPRESSAVG: 55720 -27.5016 39.3125 26.5909 76.5117 8.28156 1.83258 25.9672 -16.5265 54.0078 TIMING: 55720 CPU: 145.803, 0.0025455/step Wall: 145.803, 0.0025455/step, 5.65667e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 55720 363.3174 1123.4933 1695.0418 57.5772 -256838.0631 28983.9063 84.5522 0.0000 17155.9347 -207374.2402 148.7852 -224530.1749 -207322.3773 148.6832 -96.4922 -57.6090 535503.0973 11.8768 11.5959 PRESSURE: 55760 -150.394 99.3675 36.6943 34.7352 -16.0107 -62.1449 -31.9226 -51.842 8.8897 GPRESSURE: 55760 -87.0507 104.443 101.803 -20.4228 -22.1704 -23.1831 -10.8383 -93.367 59.6079 PRESSAVG: 55760 -33.6976 113.894 46.7733 76.6614 22.4194 -70.2342 12.1045 -50.1988 17.415 GPRESSAVG: 55760 -34.5947 100.576 47.3871 83.5886 23.7569 -70.9077 17.2288 -50.1687 16.8837 TIMING: 55760 CPU: 145.905, 0.0025612/step Wall: 145.905, 0.0025612/step, 2.84577e-05 hours remaining, 210.195312 MB of memory in use. ENERGY: 55760 364.4856 1120.6762 1674.6713 56.4501 -256950.7190 29100.1386 80.9185 0.0000 17203.1034 -207350.2753 149.1942 -224553.3787 -207295.5401 148.7846 -52.5050 -16.5377 535021.5207 2.0456 2.0153 PRESSURE: 55800 -21.3847 -112.661 -16.7699 -189.885 -203.654 -53.2152 -76.9653 -46.4915 11.2176 GPRESSURE: 55800 -3.76699 -111.699 21.1048 -161.455 -154.703 11.2843 -67.1845 -102.455 48.3903 PRESSAVG: 55800 -136.045 76.1954 49.0876 -14.001 -79.0464 -32.5271 -18.8225 -28.0616 146.444 GPRESSAVG: 55800 -133.712 83.122 44.7731 -16.0162 -77.045 -21.2863 -15.1747 -38.1616 142.085 TIMING: 55800 CPU: 146.007, 0.0025585/step Wall: 146.007, 0.0025585/step, 0 hours remaining, 210.195312 MB of memory in use. ENERGY: 55800 367.2771 1119.7647 1684.1020 54.1534 -256692.5942 28967.6058 80.8656 0.0000 17091.6578 -207327.1677 148.2277 -224418.8256 -207273.3330 148.9054 -71.2739 -36.6931 535332.4554 -22.8826 -22.8908 TCL: Setting parameter langevintemp to 152 TCL: Setting parameter langevinpistontemp to 152 TCL: Running for 600 steps PRESSURE: 55800 -21.8629 -116.553 -17.7487 -193.777 -202.529 -54.4921 -77.9445 -47.7684 6.74728 GPRESSURE: 55800 -3.70807 -112.059 21.3377 -161.815 -154.509 11.3351 -66.952 -102.404 48.4976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 55800 367.2771 1119.7647 1684.1020 54.1534 -256692.5944 28967.6058 80.8656 0.0000 17091.1489 -207327.6768 148.2233 -224418.8257 -207276.6755 148.2233 -72.5481 -36.5732 535332.4554 -72.5481 -36.5732 PRESSURE: 55840 253.192 92.4792 157.775 77.4289 143.013 100.601 129.459 57.1152 213.496 GPRESSURE: 55840 280.586 109.13 131.113 15.1763 204.128 9.30474 112.267 85.581 243.448 PRESSAVG: 55840 2.77683 -9.68435 48.2786 -47.8437 -21.0567 -33.2369 7.35517 -49.8048 48.3357 GPRESSAVG: 55840 2.00424 -11.2094 51.8166 -48.7038 -23.1953 -41.6116 -4.70146 -37.8743 52.3321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55840 CPU: 146.115, 0.002546/step Wall: 146.115, 0.00254601/step, 0.000396045 hours remaining, 210.195312 MB of memory in use. ENERGY: 55840 350.8920 1129.8436 1688.2640 56.8704 -257209.4010 29432.5033 79.1279 0.0000 17209.9381 -207261.9617 149.2535 -224471.8998 -207204.4190 148.4896 203.2339 242.7208 534590.4416 10.0186 10.3803 PRESSURE: 55880 -46.0128 104.757 131.509 110.057 8.93649 1.10089 45.912 -72.1959 -39.7695 GPRESSURE: 55880 -6.66189 108.205 169.134 105.977 90.7727 -37.104 54.3418 -69.6414 -60.5534 PRESSAVG: 55880 27.8742 96.8233 13.5949 94.5632 -53.727 12.7951 -37.3704 -44.9985 -22.2595 GPRESSAVG: 55880 24.4957 95.7379 5.10757 91.3493 -47.0045 11.5747 -27.4205 -50.0325 -25.897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55880 CPU: 146.218, 0.00256262/step Wall: 146.218, 0.00256262/step, 0.000370156 hours remaining, 210.195312 MB of memory in use. ENERGY: 55880 353.5409 1158.2287 1704.7169 58.4680 -256923.5342 29124.3383 78.8949 0.0000 17225.4657 -207219.8807 149.3882 -224445.3464 -207165.5129 149.1218 -25.6153 7.8525 534708.3527 -16.0374 -16.1353 PRESSURE: 55920 152.378 81.9603 -53.5456 106.962 35.883 6.53732 -125.316 -72.9513 116.536 GPRESSURE: 55920 194.526 91.3735 -96.197 101.373 77.2683 -64.0537 -52.9708 -68.2613 147.806 PRESSAVG: 55920 12.5308 70.212 76.7442 86.1828 25.4815 -93.3401 -10.9003 -175.718 -13.2948 GPRESSAVG: 55920 19.0945 67.6209 83.8199 90.9838 22.2513 -93.9489 -13.1672 -177.608 -16.6908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55920 CPU: 146.319, 0.00254461/step Wall: 146.319, 0.00254461/step, 0.000339282 hours remaining, 210.195312 MB of memory in use. ENERGY: 55920 358.0506 1121.1815 1689.5812 50.0373 -257017.3646 29278.9193 74.5468 0.0000 17220.3949 -207224.6530 149.3442 -224445.0479 -207172.6242 149.2222 101.5993 139.8666 534536.4952 8.2392 8.2183 PRESSURE: 55960 312.358 81.2621 40.9198 93.0679 46.2069 -53.0424 49.4669 -102.87 192.717 GPRESSURE: 55960 348.501 17.9316 30.1006 111.533 97.08 3.27967 78.1729 -99.3619 213.833 PRESSAVG: 55960 99.2533 72.4747 77.4399 85.1533 -112.721 -51.118 60.0877 -117.282 6.41973 GPRESSAVG: 55960 98.7154 75.5542 74.9134 81.8163 -117.562 -49.2245 57.3781 -114.68 11.4826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55960 CPU: 146.422, 0.0025586/step Wall: 146.422, 0.0025586/step, 0.000312718 hours remaining, 210.195312 MB of memory in use. ENERGY: 55960 353.9101 1103.1051 1698.9029 57.4976 -257046.1955 29345.1974 76.6344 0.0000 17215.7744 -207195.1736 149.3041 -224410.9480 -207141.2623 149.1185 183.7607 219.8044 533987.6267 -2.3494 -2.4547 PRESSURE: 56000 -476.031 37.1721 84.5975 14.6528 131.05 -37.574 109.35 -66.6018 44.444 GPRESSURE: 56000 -427.788 9.83752 107.502 -1.17376 177.777 -32.8846 176.344 -92.4111 67.068 PRESSAVG: 56000 -128.543 8.46633 39.6364 8.15799 130.903 -35.1736 59.4864 -72.6863 42.2908 GPRESSAVG: 56000 -128.796 9.24018 42.4866 2.7607 133.575 -32.4088 68.8928 -78.0481 40.7999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56000 CPU: 146.525, 0.00258218/step Wall: 146.525, 0.00258218/step, 0.000286909 hours remaining, 210.195312 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: 56000 352.3948 1157.1167 1690.1594 61.9286 -256679.7458 28975.3958 83.0066 0.0000 17200.5129 -207159.2311 149.1718 -224359.7439 -207101.8389 149.4842 -100.1793 -60.9808 534790.3846 14.8836 15.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56040 -120.818 106.915 -46.2006 37.7264 -9.27149 -19.621 -40.4167 -38.7544 -56.0794 GPRESSURE: 56040 -87.0472 12.2188 -12.1449 87.4633 4.66767 -5.00466 -7.29804 -76.6323 3.56728 PRESSAVG: 56040 -183.828 158.11 -22.7873 117.419 53.9336 13.2202 -1.43293 -15.1196 108.347 GPRESSAVG: 56040 -186.94 156.134 -22.5246 123.155 54.0065 14.1741 -6.46573 -12.0386 111.135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56040 CPU: 146.782, 0.00641276/step Wall: 146.782, 0.00641276/step, 0.000641276 hours remaining, 210.320312 MB of memory in use. ENERGY: 56040 360.5944 1122.4963 1695.8765 60.9980 -256716.5714 28998.5032 85.0858 0.0000 17225.1901 -207167.8271 149.3858 -224393.0172 -207114.3974 149.4801 -62.0562 -26.2708 534721.1764 -7.1823 -7.2660 PRESSURE: 56080 -324.031 17.3368 -31.2077 -80.6189 -50.5099 -46.8642 -64.6957 -79.1158 18.4182 GPRESSURE: 56080 -276.972 53.651 -18.946 -144.297 -9.51363 -40.7751 -110.187 -110.125 38.7633 PRESSAVG: 56080 -165.108 72.4799 -19.9721 -16.1218 45.7476 -58.5589 -42.4597 -79.0313 138.502 GPRESSAVG: 56080 -166.109 82.7234 -19.2462 -21.4818 48.5881 -58.8033 -47.6244 -71.5624 137.075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56080 CPU: 146.884, 0.00255917/step Wall: 146.884, 0.00255917/step, 0.000227482 hours remaining, 210.320312 MB of memory in use. ENERGY: 56080 362.7624 1098.6051 1686.9657 65.3830 -256566.1120 28891.9297 81.7517 0.0000 17214.7213 -207163.9931 149.2950 -224378.7144 -207111.1832 149.3131 -118.7076 -82.5740 535149.5708 6.3803 6.5179 PRESSURE: 56120 41.3006 105.887 25.4146 21.6734 37.9334 -0.843859 34.1679 2.68197 111.223 GPRESSURE: 56120 51.5846 114.834 36.2214 49.056 88.6524 -85.8996 18.6531 4.34815 166.009 PRESSAVG: 56120 -136.751 71.3977 19.493 -20.5219 16.6609 34.3241 5.72187 19.2075 101.374 GPRESSAVG: 56120 -138.222 65.3766 14.1551 -19.9933 18.8898 28.8608 16.5547 19.4176 99.7608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56120 CPU: 146.986, 0.00254105/step Wall: 146.986, 0.00254105/step, 0.000197637 hours remaining, 210.320312 MB of memory in use. ENERGY: 56120 364.7873 1114.2664 1686.3429 57.4958 -256997.0030 29246.8045 76.9129 0.0000 17266.1510 -207184.2422 149.7410 -224450.3932 -207127.3420 149.4256 63.4857 102.0820 535421.8700 -6.2386 -6.5237 PRESSURE: 56160 -259.186 114.295 44.7769 78.9962 -389.991 -99.9927 22.529 -84.4008 -81.3979 GPRESSURE: 56160 -251.148 89.8114 39.1946 82.3418 -344.096 -153.997 28.1272 -125.557 -23.2282 PRESSAVG: 56160 -135.06 143.915 -14.7987 81.4997 -50.8469 -103.066 -4.72805 -90.8954 129.543 GPRESSAVG: 56160 -129.709 142.335 -4.75416 83.3155 -57.0464 -98.3989 -10.437 -92.5467 129.673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56160 CPU: 147.088, 0.00255375/step Wall: 147.088, 0.00255375/step, 0.00017025 hours remaining, 210.320312 MB of memory in use. ENERGY: 56160 361.1879 1139.2717 1685.0565 57.3457 -256507.5212 28780.1269 75.0984 0.0000 17231.7168 -207177.7174 149.4424 -224409.4342 -207127.7226 149.5178 -243.5248 -206.1574 535936.2833 -18.7880 -19.0277 PRESSURE: 56200 -108.42 -76.2917 91.5184 -39.0449 -65.4448 -170.985 44.8443 -186.807 20.6724 GPRESSURE: 56200 -69.9945 -79.5472 107.1 -2.18325 -14.5151 -178.577 10.1293 -178.025 44.5893 PRESSAVG: 56200 -38.0531 26.4298 34.9106 16.5807 78.3233 -24.0783 -6.85958 -22.1547 24.5104 GPRESSAVG: 56200 -41.3671 29.2 29.3913 10.0065 82.8569 -19.6854 -3.84689 -30.3871 23.1314 TIMING: 56200 CPU: 147.19, 0.00255218/step Wall: 147.19, 0.00255218/step, 0.000141788 hours remaining, 210.320312 MB of memory in use. ENERGY: 56200 370.2337 1124.1646 1680.9971 54.3135 -256700.8291 28996.9903 77.8957 0.0000 17231.6356 -207164.5986 149.4417 -224396.2342 -207108.3190 149.6902 -51.0642 -13.3068 535229.4007 21.5935 21.5404 LDB: ============= START OF LOAD BALANCING ============== 150.711 LDB: ============== END OF LOAD BALANCING =============== 150.711 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.713 PRESSURE: 56240 -231.069 98.3773 10.8632 192.604 -114.201 18.2499 14.7822 -15.2278 -143.121 GPRESSURE: 56240 -184.292 92.3139 90.5469 181.742 -72.8667 10.9273 -3.42618 -44.5075 -121.847 PRESSAVG: 56240 -55.1425 17.0658 47.9605 97.6785 -32.0686 -19.9019 20.7306 -45.7871 87.2643 GPRESSAVG: 56240 -53.9277 9.16039 50.7055 107.447 -34.8021 -20.3577 14.0837 -41.3203 88.7389 TIMING: 56240 CPU: 147.294, 0.00261718/step Wall: 147.294, 0.00261718/step, 0.000116319 hours remaining, 208.066406 MB of memory in use. ENERGY: 56240 372.7528 1142.1498 1677.2785 54.9107 -256610.0967 28943.5092 81.2320 0.0000 17147.8601 -207190.4037 148.7151 -224338.2638 -207135.6739 149.7012 -162.7968 -126.3353 535303.9792 0.0177 0.0030 PRESSURE: 56280 -65.3611 -72.9808 66.7809 -14.1448 -248.058 0.766337 116.33 -32.9242 92.8473 GPRESSURE: 56280 -2.65341 -25.5284 51.3453 -39.7951 -177.503 -4.38153 146.871 -74.9156 84.4823 PRESSAVG: 56280 7.88616 49.1685 -1.36427 135.005 -88.332 -6.76645 36.4353 -40.913 90.5501 GPRESSAVG: 56280 8.51601 58.058 -5.28584 129.723 -88.1125 -18.2918 35.8614 -38.1831 90.2933 TIMING: 56280 CPU: 147.397, 0.00255542/step Wall: 147.397, 0.00255542/step, 8.51808e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 56280 359.1440 1141.6043 1680.0427 55.9645 -256916.8318 29156.2889 80.0185 0.0000 17241.1719 -207202.5970 149.5244 -224443.7689 -207148.9930 149.3432 -73.5240 -31.8912 535149.8631 3.3681 3.5656 LDB: ============= START OF LOAD BALANCING ============== 150.969 LDB: Largest compute 5788 load 0.018122 is 15.3% of average load 0.118176 LDB: Average compute 0.001327 is 1.1% of average load 0.118176 LDB: TIME 150.973 LOAD: AVG 0.118176 MAX 0.163239 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.191 MB LDB: TIME 150.973 LOAD: AVG 0.118176 MAX 0.163239 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.191 MB LDB: TIME 150.973 LOAD: AVG 0.118176 MAX 0.163239 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 150.975 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.98 PRESSURE: 56320 18.7419 55.7712 -49.5463 67.4035 -15.0282 -8.6523 33.7498 -50.5378 83.2494 GPRESSURE: 56320 53.0462 56.5008 -63.5411 116.143 40.7081 8.38261 -26.4789 -62.8364 92.5453 PRESSAVG: 56320 -56.807 49.5255 -48.0491 84.7279 -59.3622 -52.8625 12.6067 -94.6243 66.3293 GPRESSAVG: 56320 -58.4247 48.425 -58.5417 88.2273 -57.6504 -43.9567 16.1637 -96.7761 65.7999 TIMING: 56320 CPU: 147.511, 0.00286084/step Wall: 147.511, 0.00286084/step, 6.35743e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 56320 370.3624 1132.6535 1680.1226 53.6537 -256974.4599 29205.9296 82.9600 0.0000 17258.0017 -207190.7765 149.6703 -224448.7782 -207136.7623 149.6301 28.9877 62.0999 534642.8430 -16.6133 -16.7584 PRESSURE: 56360 118.539 -77.0996 -38.6392 -153.479 69.9437 77.4535 14.4162 32.1778 69.9253 GPRESSURE: 56360 128.745 -98.5735 -12.6123 -108.611 184.811 44.5536 58.2691 65.48 53.433 PRESSAVG: 56360 82.4261 -18.9172 2.80606 -50.0311 7.8613 49.4896 82.695 9.86711 18.6243 GPRESSAVG: 56360 83.2413 -22.1841 13.2423 -50.3855 8.33834 46.4644 83.0639 5.52674 18.1793 TIMING: 56360 CPU: 147.613, 0.00254509/step Wall: 147.613, 0.00254509/step, 2.82787e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 56360 366.7299 1122.0426 1676.9754 59.9769 -256863.1762 29154.0018 81.0147 0.0000 17230.1289 -207172.3061 149.4286 -224402.4350 -207121.5683 149.6870 86.1360 122.3296 534611.3367 36.3039 36.5863 PRESSURE: 56400 74.3021 -17.3448 79.8237 -102.572 -56.4943 15.4552 47.6684 -9.35571 -51.2803 GPRESSURE: 56400 109.147 -73.2169 78.7816 -102.784 -34.6315 17.7942 40.3344 70.4619 -5.78798 PRESSAVG: 56400 20.547 -8.11846 48.7694 -108.576 20.5795 43.7373 59.1885 8.70739 -0.717429 GPRESSAVG: 56400 24.6284 -13.5842 45.4455 -103.627 19.0645 46.1956 59.3923 16.675 -3.25155 TIMING: 56400 CPU: 147.715, 0.00255704/step Wall: 147.715, 0.00255704/step, 0 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: 56400 346.9230 1110.6900 1674.9480 54.6654 -256699.5414 29077.6418 82.0976 0.0000 17260.8381 -207091.7374 149.6949 -224352.5756 -207040.6670 149.7016 -11.1575 22.9090 534849.0175 13.4697 13.4805 TCL: Setting parameter langevintemp to 153 TCL: Setting parameter langevinpistontemp to 153 TCL: Running for 600 steps PRESSURE: 56400 75.1732 -16.8088 79.8128 -102.036 -60.2153 16.6719 47.6579 -8.13872 -54.6649 GPRESSURE: 56400 108.926 -73.4215 78.5682 -102.989 -34.6193 17.6945 40.1213 70.3625 -5.93083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56400 346.9230 1110.6900 1674.9480 54.6654 -256699.5417 29077.6417 82.0976 0.0000 17260.3258 -207092.2502 149.6905 -224352.5760 -207040.9644 149.6905 -13.2357 22.7919 534849.0175 -13.2357 22.7919 PRESSURE: 56440 -52.9197 55.9271 50.9792 29.6854 -20.797 60.719 3.21064 11.3252 -14.9903 GPRESSURE: 56440 -57.0334 56.4906 43.6974 -42.872 33.56 56.1478 20.6896 6.01078 42.5917 PRESSAVG: 56440 -37.7326 -38.2399 45.8942 -82.5659 -10.324 1.02836 4.24325 -32.4455 53.5206 GPRESSAVG: 56440 -42.8801 -35.1104 44.3315 -87.8714 -10.1991 5.62053 14.6533 -40.05 58.0584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56440 CPU: 147.823, 0.00256001/step Wall: 147.823, 0.00256001/step, 0.000398224 hours remaining, 209.339844 MB of memory in use. ENERGY: 56440 352.2793 1129.1023 1673.9890 58.0650 -256726.5355 29077.5287 81.3906 0.0000 17314.4170 -207039.7635 150.1596 -224354.1805 -206987.3042 149.7114 -29.5690 6.3728 534808.6702 1.8214 1.6597 PRESSURE: 56480 -219.756 -129.135 -56.9789 -112.062 -180.549 28.4295 -75.7705 -56.0931 48.9857 GPRESSURE: 56480 -160.306 -105.031 21.6724 -138.661 -162.537 79.1981 -80.3491 -72.8118 79.0917 PRESSAVG: 56480 -75.8832 1.13998 62.9244 4.63888 -34.0223 72.0783 20.171 -0.790436 49.2448 GPRESSAVG: 56480 -76.9772 6.15769 69.6224 0.0724132 -31.6137 69.4517 8.20344 4.65698 47.6551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56480 CPU: 147.925, 0.00255153/step Wall: 147.925, 0.00255153/step, 0.000368554 hours remaining, 209.339844 MB of memory in use. ENERGY: 56480 370.4815 1142.5625 1670.0127 62.9027 -256467.2555 28860.1915 76.8256 0.0000 17256.3624 -207027.9167 149.6561 -224284.2791 -206974.0176 149.5267 -117.1061 -81.2505 535420.8627 -20.2202 -20.3119 PRESSURE: 56520 -89.0494 188.591 88.2611 136.987 -109.432 -52.8335 138.204 -139.687 25.2668 GPRESSURE: 56520 -45.7354 191.589 25.4918 196.855 -47.7621 -31.8054 156.85 -173.015 23.3528 PRESSAVG: 56520 -27.1639 117.7 30.8308 96.8561 -4.5431 30.8544 55.179 -64.6778 58.2422 GPRESSAVG: 56520 -26.3528 119.256 25.0124 98.5022 -5.82466 27.4796 60.834 -65.536 58.5195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56520 CPU: 148.028, 0.00255167/step Wall: 148.028, 0.00255166/step, 0.000340222 hours remaining, 209.339844 MB of memory in use. ENERGY: 56520 369.4551 1113.5348 1681.8939 54.8270 -256658.5396 29025.5097 81.8084 0.0000 17321.3338 -207010.1769 150.2196 -224331.5107 -206958.0968 150.1457 -57.7381 -23.3816 534917.9600 8.8451 8.7807 PRESSURE: 56560 -48.4909 59.8085 -62.4505 6.32356 -73.2276 27.2065 -6.70701 -41.1313 -97.375 GPRESSURE: 56560 19.6845 92.7579 -170.859 -2.45489 -77.8462 3.28743 42.1863 -81.635 -45.6555 PRESSAVG: 56560 -12.2455 3.39689 -27.2957 -50.9634 30.3948 39.1419 36.9992 -37.9343 8.80403 GPRESSAVG: 56560 -10.1723 2.98585 -23.6866 -52.628 28.0559 38.9227 33.8248 -36.1054 8.84027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56560 CPU: 148.129, 0.00254738/step Wall: 148.129, 0.00254738/step, 0.000311347 hours remaining, 209.339844 MB of memory in use. ENERGY: 56560 355.6801 1135.5379 1672.7426 52.9669 -256611.5942 28969.6432 81.4492 0.0000 17316.0010 -207027.5734 150.1733 -224343.5744 -206974.0115 150.2534 -73.0312 -34.6057 534644.0687 8.9844 8.9080 PRESSURE: 56600 -71.3321 -26.3415 34.4871 -17.1518 -40.4597 46.1279 71.3458 -29.4529 236.928 GPRESSURE: 56600 -21.545 13.9446 27.9465 -9.38894 -33.6476 34.0748 57.1545 -30.6147 298.79 PRESSAVG: 56600 -26.2804 45.1429 -37.3539 25.6854 -85.2709 9.44849 9.17601 -55.5141 95.3282 GPRESSAVG: 56600 -23.8581 40.4828 -39.4784 31.4896 -87.0527 9.89373 9.5425 -55.6724 94.0568 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56600 CPU: 148.231, 0.00255128/step Wall: 148.231, 0.00255128/step, 0.000283475 hours remaining, 209.339844 MB of memory in use. ENERGY: 56600 350.1872 1131.0199 1666.7633 61.8959 -256718.0607 29092.5525 78.9939 0.0000 17326.9476 -207009.7004 150.2683 -224336.6480 -206955.0268 150.1689 41.7122 81.1992 534703.4276 -5.4077 -5.6180 PRESSURE: 56640 -82.7267 106.482 -100.109 142.336 -50.8992 23.0317 -59.6547 -63.0562 -279.445 GPRESSURE: 56640 -51.4214 110.822 -98.7514 120.374 -46.6498 -14.7423 -104.804 -18.7385 -205.298 PRESSAVG: 56640 -3.29034 -5.68725 -22.3907 16.5158 -18.6976 91.5288 24.5505 1.53515 -2.15433 GPRESSAVG: 56640 -0.97745 -7.97502 -22.0284 13.1844 -18.5313 90.0708 25.133 0.898519 -4.03387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56640 CPU: 148.334, 0.0025524/step Wall: 148.334, 0.0025524/step, 0.00025524 hours remaining, 209.339844 MB of memory in use. ENERGY: 56640 359.9338 1131.9778 1693.0710 60.0800 -256549.4959 28891.0593 79.0170 0.0000 17323.8992 -207010.4577 150.2418 -224334.3569 -206956.3817 150.2460 -137.6903 -101.1230 535180.5584 -8.0474 -7.8475 PRESSURE: 56680 -240.986 40.4766 15.8883 46.867 69.2457 -0.922837 45.6364 -47.9988 -34.1292 GPRESSURE: 56680 -225.475 26.1109 46.5039 52.4369 79.034 -18.3358 65.9711 -47.3745 36.5296 PRESSAVG: 56680 -83.8013 30.4605 21.4527 64.292 -31.4965 -70.5681 52.8596 -135.263 104.35 GPRESSAVG: 56680 -87.4503 27.2404 18.5166 66.2736 -29.5203 -71.6033 55.3337 -139.513 105.508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56680 CPU: 148.436, 0.00255321/step Wall: 148.436, 0.00255321/step, 0.000226952 hours remaining, 209.339844 MB of memory in use. ENERGY: 56680 358.7897 1129.9135 1690.9902 60.3392 -256637.8646 29019.3544 84.2665 0.0000 17285.8652 -207008.3458 149.9120 -224294.2111 -206948.7140 150.3145 -68.6232 -36.6372 534928.1755 -3.6493 -3.8209 PRESSURE: 56720 -35.82 -119.705 122.526 -185.593 -225.273 116.363 138.282 68.1294 175.097 GPRESSURE: 56720 20.0653 -156.568 68.6779 -183.385 -164.61 116.83 99.3686 37.1133 160.212 PRESSAVG: 56720 63.6754 -15.5448 50.9166 -47.8501 -80.7113 -17.7635 81.6096 -60.4057 84.6894 GPRESSAVG: 56720 64.7018 -14.5899 52.1606 -46.63 -78.386 -16.3925 77.7062 -58.7692 82.8161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56720 CPU: 148.537, 0.00254411/step Wall: 148.537, 0.00254411/step, 0.000197875 hours remaining, 209.339844 MB of memory in use. ENERGY: 56720 359.3562 1161.9039 1679.6133 55.3643 -256666.7726 29033.2257 75.1038 0.0000 17322.4070 -206979.7984 150.2289 -224302.2054 -206927.4637 149.9141 -28.6654 5.2226 534862.6017 22.5512 23.0440 PRESSURE: 56760 -31.2156 73.587 21.8744 -31.4804 319.318 -28.1878 57.3001 -79.4513 -51.7948 GPRESSURE: 56760 15.5717 119.175 11.87 -57.9615 358.209 -6.58942 111.296 -77.0298 -25.1661 PRESSAVG: 56760 -7.53068 31.0232 -0.91038 -65.4145 5.94703 47.5765 12.9061 1.66693 -7.50874 GPRESSAVG: 56760 -11.0938 36.034 -3.19224 -71.2139 1.37106 54.7712 16.6958 -2.72421 0.765614 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56760 CPU: 148.639, 0.00254172/step Wall: 148.639, 0.00254172/step, 0.000169448 hours remaining, 209.339844 MB of memory in use. ENERGY: 56760 370.0908 1135.7386 1682.8996 58.8902 -256958.5238 29253.3557 77.6360 0.0000 17433.2329 -206946.6799 151.1900 -224379.9128 -206893.4215 150.2866 78.7692 116.2048 534299.1105 -3.0308 -2.9857 PRESSURE: 56800 -215.39 -5.77692 10.2297 -145.635 -175.051 125.995 89.4096 84.2157 -93.0976 GPRESSURE: 56800 -165.134 -39.0026 22.7247 -110.245 -104.345 66.58 81.1554 118.22 -111.902 PRESSAVG: 56800 -71.1426 61.2701 45.5736 -59.3317 36.0755 73.2324 100.56 19.7361 49.8252 GPRESSAVG: 56800 -74.0276 58.4314 50.6267 -55.5827 43.2856 68.241 101.599 19.0652 46.3858 TIMING: 56800 CPU: 148.741, 0.00255019/step Wall: 148.741, 0.00255019/step, 0.000141677 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: 56800 353.5206 1107.0417 1683.7996 59.1272 -256350.7956 28752.2209 75.8268 0.0000 17420.4091 -206898.8498 151.0788 -224319.2589 -206844.9265 150.4724 -161.1795 -127.1268 535150.2922 4.9194 5.2146 PRESSURE: 56840 -56.6957 197.22 67.3795 119.905 -111.124 -102.369 148.627 -88.9912 32.4063 GPRESSURE: 56840 -31.1122 200.58 75.1138 112.13 -64.8849 -95.2271 145.428 -27.8784 69.2205 PRESSAVG: 56840 -48.1977 97.3705 93.9775 -19.1888 46.0615 -65.344 185.188 -78.6115 54.3995 GPRESSAVG: 56840 -45.4383 98.4393 91.5338 -25.437 47.45 -65.5771 181.118 -73.2614 50.3594 TIMING: 56840 CPU: 148.843, 0.00254274/step Wall: 148.843, 0.00254274/step, 0.000113011 hours remaining, 209.339844 MB of memory in use. ENERGY: 56840 358.6974 1154.0860 1682.4826 60.7451 -256503.4408 28972.5290 76.8289 0.0000 17316.7937 -206881.2782 150.1802 -224198.0719 -206827.6379 150.5835 -45.1379 -8.9255 534720.1391 17.4211 17.4570 PRESSURE: 56880 -36.5394 77.064 -86.343 31.1545 -83.5166 -69.8555 -4.95639 -46.1974 165.321 GPRESSURE: 56880 -18.3267 126.588 -77.9369 14.3756 -33.3301 -147.282 20.3288 -3.61097 208.908 PRESSAVG: 56880 -51.2144 120.461 32.1172 69.1276 -15.0913 -44.3011 107.071 -13.5403 8.03399 GPRESSAVG: 56880 -53.0133 121.132 27.9613 78.3531 -15.9578 -46.7872 107.273 -9.06238 10.3005 TIMING: 56880 CPU: 148.945, 0.00255067/step Wall: 148.945, 0.00255067/step, 8.50223e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 56880 372.6891 1120.6724 1671.4060 57.8297 -256735.1041 29128.6645 84.6055 0.0000 17430.3214 -206868.9155 151.1648 -224299.2369 -206819.3715 150.5959 15.0884 52.4170 534279.7209 -19.4239 -19.5569 PRESSURE: 56920 -103.464 -40.1245 3.24827 -130.228 11.0481 -18.1426 101.715 -42.699 39.5115 GPRESSURE: 56920 -65.5246 -20.6569 -10.4622 -113.476 63.2725 -37.8533 85.9475 72.5913 56.4435 PRESSAVG: 56920 -13.2294 29.8627 -25.3759 -37.1776 -68.9778 -53.2403 58.9127 -54.5557 43.2977 GPRESSAVG: 56920 -9.39833 33.2121 -25.6206 -38.1754 -74.6967 -48.3615 60.8757 -57.595 45.1226 TIMING: 56920 CPU: 149.047, 0.00255595/step Wall: 149.047, 0.00255595/step, 5.6799e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 56920 326.5401 1138.2738 1690.2156 54.5992 -256183.7772 28758.1704 83.3408 0.0000 17297.6310 -206835.0063 150.0140 -224132.6372 -206783.5767 150.9248 -17.6347 18.0638 534854.9576 -12.9698 -12.9908 PRESSURE: 56960 66.5185 25.1749 -135.715 -83.6291 -146.438 54.3942 -27.9246 -15.8526 16.9281 GPRESSURE: 56960 64.1071 -0.70885 -126.006 -85.4854 -97.6738 44.2963 -23.1648 -54.1099 77.5475 PRESSAVG: 56960 -66.1745 24.9534 -39.8194 -87.4598 87.0238 110.259 75.0186 62.9266 5.94507 GPRESSAVG: 56960 -66.353 25.3086 -40.7153 -92.0081 85.9847 103.113 78.5925 62.5381 8.43097 TIMING: 56960 CPU: 149.149, 0.00255186/step Wall: 149.149, 0.00255186/step, 2.83539e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 56960 352.4830 1146.7430 1691.3671 58.4342 -256366.9835 28854.3712 79.7751 0.0000 17345.0024 -206838.8075 150.4249 -224183.8099 -206785.4956 150.5658 -20.9972 14.6603 534708.3295 8.9314 9.3542 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES PRESSURE: 57000 7.99063 197.868 25.3056 147.968 143.372 -36.5706 58.0387 -138.78 -168.311 GPRESSURE: 57000 5.63312 146.925 -55.2265 176.795 179.281 4.20109 79.3834 -159.574 -88.0564 PRESSAVG: 57000 72.8056 57.9357 -15.8187 -25.3583 -7.5333 68.1942 61.5365 -28.4105 -75.277 GPRESSAVG: 57000 71.8567 50.4845 -11.4873 -22.4787 -4.54707 70.1806 51.5866 -36.3184 -76.2699 TIMING: 57000 CPU: 149.276, 0.00317526/step Wall: 149.276, 0.00317526/step, 0 hours remaining, 209.339844 MB of memory in use. ENERGY: 57000 369.4233 1152.1859 1690.5295 58.7456 -256569.4307 28975.8287 74.5426 0.0000 17376.8656 -206871.3094 150.7012 -224248.1750 -206816.9158 150.7936 -5.6492 32.2860 534919.6379 -3.3349 -2.9868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 154 TCL: Setting parameter langevinpistontemp to 154 TCL: Running for 600 steps PRESSURE: 57000 9.33352 197.625 25.6402 147.724 146.201 -35.5519 58.373 -137.761 -165.283 GPRESSURE: 57000 5.67007 147.147 -55.3833 177.018 179.564 4.51023 79.2263 -159.265 -88.1747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 57000 369.4233 1152.1859 1690.5295 58.7456 -256569.4304 28975.8288 74.5426 0.0000 17376.3456 -206871.8289 150.6967 -224248.1745 -206818.5417 150.6967 -3.2494 32.3532 534919.6379 -3.2494 32.3532 PRESSURE: 57040 -84.8669 19.2027 19.1992 37.6055 66.315 182.699 43.2127 122.557 -25.1463 GPRESSURE: 57040 -64.8432 16.6066 20.0162 38.5426 90.6888 251.134 81.4322 117.202 42.0599 PRESSAVG: 57040 -51.3068 133.842 -18.7683 106.78 64.115 33.1161 -5.09302 -48.8513 -26.529 GPRESSAVG: 57040 -50.9805 132.482 -18.8664 104.768 67.94 44.9799 2.51773 -47.4197 -29.1829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57040 CPU: 149.392, 0.00254583/step Wall: 149.392, 0.00254583/step, 0.000396019 hours remaining, 209.339844 MB of memory in use. ENERGY: 57040 361.8529 1117.4726 1680.5782 56.6253 -256364.3252 28912.3206 74.1498 0.0000 17309.5122 -206851.8136 150.1171 -224161.3259 -206800.7713 150.5799 -14.5661 22.6352 535087.0962 -4.5736 -4.0745 PRESSURE: 57080 19.8277 -31.4469 -90.6 40.699 30.2308 68.7386 -53.3976 47.5012 -22.6651 GPRESSURE: 57080 117.431 -63.2344 -107.779 71.6472 -22.265 107.674 -19.2445 -31.9593 46.4865 PRESSAVG: 57080 -16.5344 35.0342 -22.6472 91.6718 16.4604 -0.854477 5.34497 -40.6042 90.6967 GPRESSAVG: 57080 -16.1751 42.861 -22.6545 92.0253 14.7688 -1.21523 2.92595 -37.2703 91.6895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57080 CPU: 149.494, 0.00254447/step Wall: 149.494, 0.00254447/step, 0.000367534 hours remaining, 209.339844 MB of memory in use. ENERGY: 57080 352.7324 1122.7586 1672.8095 52.5368 -256325.9458 28902.9691 74.3302 0.0000 17330.7344 -206817.0748 150.3011 -224147.8092 -206763.6179 150.7499 9.1312 47.2176 534937.2308 30.2076 30.0944 PRESSURE: 57120 255.691 -144.068 -77.1449 -54.4055 159.529 10.3869 24.1714 -14.061 87.2165 GPRESSURE: 57120 267.015 -147.053 -79.2226 4.52809 221.391 44.2469 54.2314 -99.1668 131.552 PRESSAVG: 57120 17.9202 -12.3597 -67.7584 70.3028 -80.7104 -31.418 10.1392 -46.7753 22.6841 GPRESSAVG: 57120 16.5515 -8.73192 -65.6295 67.2616 -81.8753 -39.231 8.46523 -46.651 25.6028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57120 CPU: 149.596, 0.00256104/step Wall: 149.596, 0.00256104/step, 0.000341472 hours remaining, 209.339844 MB of memory in use. ENERGY: 57120 367.4323 1131.9726 1688.5569 55.4033 -256820.3404 29333.7877 80.0515 0.0000 17365.5314 -206797.6047 150.6029 -224163.1361 -206742.1253 150.7099 167.4787 206.6525 534324.1084 -13.3687 -13.2403 PRESSURE: 57160 -213.106 -99.9814 -18.2395 -33.4801 -181.662 88.0353 71.9048 25.7534 -156.52 GPRESSURE: 57160 -165.842 -117.447 -55.2033 -99.2756 -172.33 47.7792 126.996 -6.49657 -96.075 PRESSAVG: 57160 -9.08999 -35.5631 -62.9258 44.4784 6.88196 64.7508 33.5569 18.6155 63.6668 GPRESSAVG: 57160 -6.54806 -47.321 -62.8265 50.3467 4.24894 70.6934 34.9118 13.9291 63.057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57160 CPU: 149.698, 0.00254618/step Wall: 149.698, 0.00254619/step, 0.0003112 hours remaining, 209.339844 MB of memory in use. ENERGY: 57160 353.0095 1153.8341 1684.4461 55.6858 -256253.7763 28727.1082 81.2614 0.0000 17401.6584 -206796.7728 150.9162 -224198.4313 -206740.7584 150.7292 -183.7629 -144.7489 535206.2028 20.4863 20.2526 PRESSURE: 57200 -206.829 132.623 -74.3706 134.038 -134.795 10.9133 -30.4691 -60.2659 -126.956 GPRESSURE: 57200 -222.693 166.475 -74.945 70.1946 -44.5601 78.5609 -23.7976 -77.8564 -83.636 PRESSAVG: 57200 55.3592 -38.198 -16.8118 -12.1407 -87.7825 17.1355 49.0659 -57.6506 19.9417 GPRESSAVG: 57200 51.0142 -33.7628 -20.4918 -13.6413 -84.0039 16.5431 56.6141 -54.0087 21.2987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57200 CPU: 149.8, 0.00254464/step Wall: 149.8, 0.00254464/step, 0.000282738 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: 57200 374.6428 1103.2993 1678.3304 54.3830 -256378.9521 28856.9382 80.4279 0.0000 17436.3252 -206794.6052 151.2169 -224230.9304 -206740.9899 151.3100 -156.1932 -116.9630 534716.5227 -4.1605 -3.8970 PRESSURE: 57240 -250.269 -66.9853 -140.304 -81.2373 -349.707 -83.2385 -133.166 -130.943 -58.8684 GPRESSURE: 57240 -168.983 -114.237 -68.9078 -36.9294 -327.829 -62.3633 -135.322 -149.257 -48.0238 PRESSAVG: 57240 -98.7322 39.5971 -40.7973 30.5133 -80.8132 -3.11513 -11.4483 -62.7427 78.2955 GPRESSAVG: 57240 -95.3787 47.8626 -41.6548 20.3969 -85.2279 -4.8989 -16.0922 -56.2409 78.0806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57240 CPU: 149.902, 0.00254887/step Wall: 149.902, 0.00254887/step, 0.000254887 hours remaining, 209.339844 MB of memory in use. ENERGY: 57240 372.8365 1095.7470 1685.3392 48.6371 -256305.9557 28861.1340 76.4437 0.0000 17361.8643 -206803.9540 150.5711 -224165.8183 -206754.3907 150.6955 -219.6146 -181.6120 534914.9675 -33.7500 -34.1754 PRESSURE: 57280 -31.1884 53.9214 25.6011 15.4124 -20.0054 8.0715 33.8319 -38.7327 -76.8612 GPRESSURE: 57280 34.7363 60.0098 -9.13841 14.8145 22.3883 41.9698 89.3674 12.5718 -66.42 PRESSAVG: 57280 52.8559 38.156 -1.98941 21.3797 -11.1218 50.4479 3.48832 7.33299 32.6644 GPRESSAVG: 57280 55.863 32.4935 2.07193 28.0823 -10.8573 49.2928 9.8597 5.65945 29.9174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57280 CPU: 150.004, 0.00255223/step Wall: 150.004, 0.00255223/step, 0.000226865 hours remaining, 209.339844 MB of memory in use. ENERGY: 57280 358.5381 1114.6454 1676.8021 55.6409 -256587.5817 29003.1310 73.3710 0.0000 17518.1021 -206787.3510 151.9261 -224305.4531 -206732.4280 151.1284 -42.6850 -3.0985 534835.5378 24.7995 24.9744 PRESSURE: 57320 -169.33 54.7101 115.314 -31.0784 58.3704 21.2345 104.309 -33.4117 -163.395 GPRESSURE: 57320 -110.883 48.9215 1.18271 -39.7293 119.926 2.24178 104.194 -74.2863 -172.559 PRESSAVG: 57320 -38.2924 -0.363458 76.5785 -69.9829 -82.9796 76.6541 74.945 23.3614 23.5508 GPRESSAVG: 57320 -40.9908 -6.31432 76.8122 -68.3024 -80.7072 77.9347 74.4555 21.328 24.4408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57320 CPU: 150.106, 0.00255161/step Wall: 150.106, 0.00255162/step, 0.000198459 hours remaining, 209.339844 MB of memory in use. ENERGY: 57320 369.3629 1118.8708 1667.1037 62.3950 -256457.2841 28966.0668 78.6406 0.0000 17444.7646 -206750.0796 151.2900 -224194.8443 -206697.0976 151.4073 -91.4516 -54.5053 534756.3589 -32.5737 -32.4191 PRESSURE: 57360 167.749 112.456 12.126 -14.604 -37.9132 -23.9468 8.54692 -55.2557 7.61692 GPRESSURE: 57360 195.044 131.849 50.2623 -24.9552 -8.51429 -98.7876 3.99209 -16.35 67.4728 PRESSAVG: 57360 59.7234 57.1006 0.894884 -59.7878 -35.6687 -19.0529 -12.7648 -65.4787 -16.9137 GPRESSAVG: 57360 61.36 59.6585 4.68956 -64.2903 -35.4848 -22.6157 -19.8552 -61.8116 -18.5841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57360 CPU: 150.208, 0.00253774/step Wall: 150.208, 0.00253774/step, 0.000169183 hours remaining, 209.339844 MB of memory in use. ENERGY: 57360 374.1867 1150.5292 1664.1931 53.6968 -256591.3352 29083.2747 84.7032 0.0000 17457.4413 -206723.3102 151.4000 -224180.7515 -206668.2507 151.4147 45.8175 84.6676 534553.0835 2.3803 2.4304 PRESSURE: 57400 -50.6165 88.5628 54.2568 4.09335 -131.409 0.801281 6.55053 6.5567 274.246 GPRESSURE: 57400 -11.87 68.5603 18.3166 8.02887 -90.8634 -34.7396 15.9789 3.09194 302.022 PRESSAVG: 57400 -7.01692 89.4914 31.6729 -13.8255 -67.8938 -13.5889 13.7406 -32.3837 42.2453 GPRESSAVG: 57400 -6.84063 87.6647 31.0271 -11.0605 -71.2606 -8.8496 8.25078 -33.8497 44.5792 TIMING: 57400 CPU: 150.31, 0.00254757/step Wall: 150.31, 0.00254758/step, 0.000141532 hours remaining, 209.339844 MB of memory in use. ENERGY: 57400 360.9833 1129.8899 1678.6710 59.4513 -256463.4785 29056.7202 80.4328 0.0000 17380.7148 -206716.6150 150.7346 -224097.3298 -206662.7969 151.1384 30.7401 66.4297 534839.4024 -10.8885 -11.1740 PRESSURE: 57440 -227.946 54.2231 74.8139 47.8112 -72.6298 -59.1546 -25.926 -22.5056 30.6805 GPRESSURE: 57440 -182.771 27.4745 139.897 87.451 -7.59535 -38.3797 6.04817 0.23843 39.0337 PRESSAVG: 57440 -88.987 83.9986 54.3632 33.0748 -34.7191 -1.21051 -11.6403 23.1933 135.42 GPRESSAVG: 57440 -90.1551 82.6978 54.5705 31.6327 -36.6555 -1.16441 -10.1667 13.6763 137.637 TIMING: 57440 CPU: 150.412, 0.00255539/step Wall: 150.412, 0.00255539/step, 0.000113573 hours remaining, 209.339844 MB of memory in use. ENERGY: 57440 362.4945 1146.4001 1658.7165 59.4587 -256355.4664 28881.8569 78.1942 0.0000 17458.2369 -206710.1086 151.4069 -224168.3455 -206656.2826 151.4073 -89.9652 -50.4443 534806.7793 3.9045 3.6087 PRESSURE: 57480 -63.8318 89.2917 79.7866 134.801 -198.961 -62.2315 -1.20599 -69.885 -88.2205 GPRESSURE: 57480 -36.3015 66.7164 39.2835 115.519 -134.605 -95.1794 57.2675 9.02036 -66.9832 PRESSAVG: 57480 -60.6731 -12.7436 6.54319 12.6613 -44.9085 -84.6022 -87.6865 -67.1427 151.693 GPRESSAVG: 57480 -61.9806 -8.49742 2.20926 15.4397 -41.3619 -90.7524 -72.3527 -56.0761 149.787 TIMING: 57480 CPU: 150.514, 0.00254516/step Wall: 150.514, 0.00254516/step, 8.48387e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 57480 361.1825 1117.8685 1671.8207 58.6725 -256382.9919 28939.1848 81.0692 0.0000 17480.4921 -206672.7016 151.5999 -224153.1937 -206619.4640 151.5340 -117.0045 -79.2964 534888.4609 15.3703 15.4814 PRESSURE: 57520 2.33563 -7.28454 94.0615 42.6132 4.80238 -19.328 21.2695 -85.9299 -44.5325 GPRESSURE: 57520 40.1022 11.8773 56.1777 30.6367 22.4746 -17.8126 116.977 2.65272 1.28956 PRESSAVG: 57520 -19.4966 24.1566 4.60295 74.3838 -24.8801 48.8187 -77.4395 7.33009 45.1268 GPRESSAVG: 57520 -16.4456 24.0364 6.73728 74.931 -25.7784 49.671 -82.8195 8.46729 42.0943 TIMING: 57520 CPU: 150.615, 0.00254346/step Wall: 150.615, 0.00254346/step, 5.65213e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 57520 345.0416 1115.9749 1674.3951 54.1252 -256095.5907 28765.6034 80.2535 0.0000 17388.1035 -206672.0935 150.7987 -224060.1969 -206616.8060 151.2942 -12.4648 21.2888 535263.4455 0.2500 -0.0432 PRESSURE: 57560 22.9704 -1.87646 8.41997 99.9143 54.0165 -25.4948 5.70915 -119.884 277.432 GPRESSURE: 57560 3.77183 -30.1806 -27.4646 81.6965 135.665 -90.7525 -41.887 -39.3666 322.489 PRESSAVG: 57560 -39.9039 -11.3093 56.6796 74.248 -17.661 -64.7411 24.7395 -149.898 63.4116 GPRESSAVG: 57560 -41.1868 -13.8796 54.2372 73.3633 -20.1904 -65.6889 17.5237 -152.95 66.8487 TIMING: 57560 CPU: 150.717, 0.00253553/step Wall: 150.717, 0.00253553/step, 2.81725e-05 hours remaining, 209.339844 MB of memory in use. ENERGY: 57560 350.2196 1147.5580 1684.5236 53.7165 -256639.8796 29086.5765 77.7019 0.0000 17597.2951 -206642.2885 152.6129 -224239.5835 -206584.6129 151.1605 118.1397 153.9754 534724.6298 1.9489 1.8238 PRESSURE: 57600 -90.2494 105.438 76.3311 171.933 -213.727 -29.0399 116.064 -90.7041 -40.8831 GPRESSURE: 57600 -65.4211 45.9807 122.155 245.26 -148.261 52.9536 79.9036 -76.6516 -28.4226 PRESSAVG: 57600 -39.4816 -12.327 51.048 81.7147 -59.5165 11.7175 74.2635 -73.4897 80.8956 GPRESSAVG: 57600 -42.8759 -9.99691 50.8196 77.1606 -54.3549 17.7316 80.9149 -76.6504 77.9517 TIMING: 57600 CPU: 150.819, 0.00255408/step Wall: 150.819, 0.00255408/step, 0 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: 57600 370.8484 1138.7402 1683.4687 58.0287 -256293.6921 28916.0740 75.2266 0.0000 17445.4053 -206605.9002 151.2956 -224051.3056 -206551.3623 152.1166 -114.9532 -80.7016 535412.8094 -6.0342 -6.4264 TCL: Setting parameter langevintemp to 155 TCL: Setting parameter langevinpistontemp to 155 TCL: Running for 600 steps PRESSURE: 57600 -89.0856 105.812 73.7275 172.308 -213.786 -28.2928 113.46 -89.9571 -40.9521 GPRESSURE: 57600 -65.0324 46.0961 121.954 245.376 -148.143 52.6844 79.7025 -76.9209 -28.4537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 57600 370.8484 1138.7402 1683.4687 58.0287 -256293.6922 28916.0740 75.2266 0.0000 17444.8865 -206606.4191 151.2911 -224051.3056 -206553.5417 151.2911 -114.6079 -80.5429 535412.8094 -114.6079 -80.5429 PRESSURE: 57640 -230.154 84.1278 -14.6292 64.9948 -123.001 33.4784 74.3339 -2.32705 -31.2268 GPRESSURE: 57640 -218.191 43.3965 36.681 145.118 -72.0123 30.2338 33.1282 -7.88391 23.0549 PRESSAVG: 57640 -118.834 34.5197 36.8224 65.0927 40.0202 -0.0863856 99.6331 -43.7526 116.206 GPRESSAVG: 57640 -120.324 34.2896 43.4823 74.5963 39.7704 1.50774 92.8809 -45.1027 119.219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57640 CPU: 150.927, 0.00255035/step Wall: 150.927, 0.00255035/step, 0.000396721 hours remaining, 209.339844 MB of memory in use. ENERGY: 57640 362.5418 1137.7577 1680.1474 59.6485 -256164.3357 28825.6456 80.0073 0.0000 17451.5635 -206567.0239 151.3490 -224018.5874 -206517.1277 151.5862 -128.1272 -89.0494 535486.3696 12.4641 12.8884 PRESSURE: 57680 39.7429 91.3455 19.2276 -6.33684 251.732 -48.1682 84.7442 -101.637 108.188 GPRESSURE: 57680 147.417 139.432 -18.2462 6.28905 269.188 -70.1003 73.7884 -70.4178 93.6644 PRESSAVG: 57680 -80.5308 60.7226 -7.83222 -7.07273 12.4155 75.3751 82.6161 31.0507 29.3641 GPRESSAVG: 57680 -77.6593 64.0663 -14.5529 -13.8674 12.1256 72.5832 82.1462 31.0811 26.5754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57680 CPU: 151.029, 0.00254733/step Wall: 151.029, 0.00254733/step, 0.000367947 hours remaining, 209.339844 MB of memory in use. ENERGY: 57680 346.1447 1153.4503 1675.3984 64.4888 -256494.6800 29134.6862 78.4558 0.0000 17543.7299 -206498.3258 152.1483 -224042.0557 -206443.5086 152.1008 133.2210 170.0899 534924.9156 -12.9171 -12.9861 PRESSURE: 57720 4.0476 158.562 33.2559 29.5534 -11.6746 -49.2609 87.3291 -88.3197 195.656 GPRESSURE: 57720 38.6213 128.258 40.0497 26.5197 56.0329 -123.308 44.365 -47.2146 212.863 PRESSAVG: 57720 -15.9768 75.5656 -28.2043 -41.2581 -51.0965 -78.5607 22.8556 -127.211 148.141 GPRESSAVG: 57720 -14.2837 74.4936 -29.2377 -35.0827 -53.4291 -79.9489 22.1172 -132.082 149.025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57720 CPU: 151.131, 0.00256491/step Wall: 151.131, 0.00256491/step, 0.000341988 hours remaining, 209.339844 MB of memory in use. ENERGY: 57720 337.3258 1177.0229 1690.8646 64.1269 -256468.1512 29032.4605 80.4879 0.0000 17545.9095 -206539.9532 152.1672 -224085.8627 -206485.6695 152.3152 62.6763 102.5056 534563.3627 27.0227 27.1042 PRESSURE: 57760 -32.1854 -2.08575 -41.6682 -93.3432 -139.576 10.1414 27.7994 -43.9539 89.6537 GPRESSURE: 57760 13.5619 35.532 -74.0491 -120.255 -75.3889 47.9008 27.643 -58.4276 87.9491 PRESSAVG: 57760 -69.9863 78.9141 -8.42477 -35.3452 -46.9431 -16.2424 55.7221 -61.9295 39.0306 GPRESSAVG: 57760 -72.7734 78.248 -11.7024 -35.9832 -43.7032 -22.9363 65.5084 -50.0931 38.9012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57760 CPU: 151.233, 0.00255181/step Wall: 151.233, 0.00255181/step, 0.000311888 hours remaining, 209.339844 MB of memory in use. ENERGY: 57760 346.5587 1130.1928 1689.0951 55.4846 -256258.8583 28899.5846 76.4737 0.0000 17523.0639 -206538.4049 151.9691 -224061.4688 -206479.5252 152.0149 -27.3692 8.7074 535223.2519 -25.9662 -25.8585 PRESSURE: 57800 -220.07 -46.0273 51.959 -100.404 62.9207 63.4115 137.847 -21.6837 121.476 GPRESSURE: 57800 -185.742 6.2024 55.4568 -134.615 72.6477 76.4557 132.525 20.5933 194.69 PRESSAVG: 57800 -75.8428 -8.79071 -79.4493 -87.2303 33.0808 -30.2999 -0.152013 -97.4869 66.199 GPRESSAVG: 57800 -76.7674 -10.5596 -69.8856 -84.5968 33.6118 -25.5409 -12.5359 -96.5865 66.7671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57800 CPU: 151.336, 0.00257379/step Wall: 151.336, 0.00257379/step, 0.000285977 hours remaining, 209.339844 MB of memory in use. ENERGY: 57800 356.5050 1141.4073 1675.9052 60.0992 -256305.5535 28980.3489 80.6621 0.0000 17487.4135 -206523.2124 151.6599 -224010.6259 -206465.9836 151.9641 -11.8909 27.1987 535558.7487 7.8123 7.8705 PRESSURE: 57840 -128.844 -9.5741 -192.904 -38.8946 -119.114 64.8784 -99.3346 -24.5832 41.7922 GPRESSURE: 57840 -87.2124 74.6062 -160.304 -107.93 -92.3532 49.9296 -87.3522 -66.8952 79.0474 PRESSAVG: 57840 -206.537 30.0959 88.8479 -11.8045 5.14921 55.2837 173.021 -33.1617 127.168 GPRESSAVG: 57840 -202.116 35.4725 89.7237 -15.5484 -1.45287 57.2212 182.774 -43.3685 128.977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57840 CPU: 151.438, 0.00253314/step Wall: 151.438, 0.00253314/step, 0.000253314 hours remaining, 209.339844 MB of memory in use. ENERGY: 57840 353.5717 1140.3506 1688.2947 63.2377 -256202.6550 28858.5225 83.2831 0.0000 17507.5425 -206507.8522 151.8345 -224015.3947 -206453.7109 151.4790 -68.7220 -33.5061 535731.8560 -24.7400 -24.8641 PRESSURE: 57880 -224.253 122.063 38.3016 110.652 -112.169 142.081 93.4025 45.7631 74.6518 GPRESSURE: 57880 -176.508 166.379 22.2465 115.61 -72.1937 157.992 128.982 59.5397 96.2639 PRESSAVG: 57880 -119.695 22.3115 -16.4963 10.6235 2.67933 67.7725 70.4032 -26.1412 164.116 GPRESSAVG: 57880 -120.995 20.1665 -19.2213 6.51237 9.92684 77.4852 67.3297 -27.9195 158.215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57880 CPU: 151.539, 0.00254405/step Wall: 151.539, 0.00254405/step, 0.000226138 hours remaining, 209.339844 MB of memory in use. ENERGY: 57880 352.2425 1116.3142 1691.5887 56.3584 -256351.7145 28923.8016 83.7059 0.0000 17651.7900 -206475.9132 153.0855 -224127.7032 -206418.8564 152.7348 -87.2567 -50.8125 535406.7077 15.7003 15.7155 PRESSURE: 57920 -131.661 105.264 -7.66906 51.2371 256.196 119.968 15.1828 89.6678 -27.6606 GPRESSURE: 57920 -93.5799 44.3399 -30.9669 80.5685 294.17 106.334 83.9438 146.018 -1.88325 PRESSAVG: 57920 -135.535 18.0302 6.7707 -17.0454 49.6789 86.5329 47.799 14.7545 140.641 GPRESSAVG: 57920 -140.092 19.7753 9.56635 -24.0094 50.7135 75.4298 38.4244 22.3268 143.151 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57920 CPU: 151.641, 0.00254619/step Wall: 151.641, 0.00254619/step, 0.000198037 hours remaining, 209.339844 MB of memory in use. ENERGY: 57920 356.6017 1127.0334 1681.3575 57.7390 -256630.7775 29186.9948 82.1986 0.0000 17676.5982 -206462.2544 153.3006 -224138.8525 -206405.5655 152.5606 32.2916 66.2358 535146.1359 18.2618 17.9239 PRESSURE: 57960 -227.261 -12.0341 39.3045 -73.8001 -168.756 77.18 -21.1095 110.635 -65.0138 GPRESSURE: 57960 -214.358 -1.45816 -16.2038 -13.551 -126.74 25.5034 48.4773 123.994 -5.04882 PRESSAVG: 57960 -83.2541 10.5503 24.5588 -51.3787 72.4487 46.9026 -1.79252 55.2075 59.2014 GPRESSAVG: 57960 -79.9141 10 13.9192 -42.2865 67.6658 45.7405 7.81606 60.8816 61.1397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57960 CPU: 151.743, 0.00254477/step Wall: 151.743, 0.00254478/step, 0.000169652 hours remaining, 209.339844 MB of memory in use. ENERGY: 57960 377.3699 1140.2415 1691.6229 61.5352 -256046.7160 28737.3415 82.6397 0.0000 17465.9115 -206490.0538 151.4734 -223955.9653 -206439.2209 152.3280 -153.6768 -115.3823 535683.9748 16.1320 16.2971 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58000 -64.9735 -56.7389 162.317 -132.244 -130.949 32.881 34.0823 78.2343 -78.1499 GPRESSURE: 58000 -15.1182 -101.644 121.185 -174.665 -98.7419 37.0618 43.2584 69.4385 -54.6271 PRESSAVG: 58000 -108.919 31.8467 96.1811 -39.2299 23.6479 30.9852 0.844133 72.8188 73.1957 GPRESSAVG: 58000 -111.471 23.9687 95.5493 -35.8844 24.7019 34.9793 4.90787 62.1751 73.4724 TIMING: 58000 CPU: 151.869, 0.00314493/step Wall: 151.869, 0.00314492/step, 0.000174718 hours remaining, 209.464844 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: 58000 367.6622 1173.0398 1671.8722 59.6180 -256318.4684 28895.3673 83.1072 0.0000 17623.0551 -206444.7466 152.8363 -224067.8017 -206388.9288 152.2867 -91.3576 -56.1624 535584.8904 -4.0251 -4.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 PRESSURE: 58040 -143.157 38.984 73.9208 -71.25 35.3501 -1.98913 -18.1646 12.9163 172.205 GPRESSURE: 58040 -53.4527 34.2227 23.3746 -98.7781 47.3443 -8.42958 -3.99388 -14.0278 180.697 PRESSAVG: 58040 -1.96207 -9.16316 64.1565 -101.86 -70.2656 18.924 -47.0753 49.1853 64.3701 GPRESSAVG: 58040 -0.22481 -6.44014 64.1963 -99.9114 -69.7353 21.7999 -51.6365 52.6995 62.9403 TIMING: 58040 CPU: 151.974, 0.00263928/step Wall: 151.974, 0.00263928/step, 0.000117301 hours remaining, 209.464844 MB of memory in use. ENERGY: 58040 346.3384 1159.2156 1691.8314 54.0332 -256496.2447 29138.2084 80.4295 0.0000 17631.8435 -206394.3446 152.9125 -224026.1881 -206339.2621 153.1925 21.4662 58.1962 535095.8453 -2.6192 -2.3399 PRESSURE: 58080 -136.028 98.8035 3.77703 -28.9889 -106.281 27.9088 -32.4664 -31.0867 -96.7649 GPRESSURE: 58080 -82.1183 90.874 113.549 -28.0699 -87.1689 52.797 -97.3411 9.75039 -52.0077 PRESSAVG: 58080 -35.9218 52.4627 23.237 -72.9964 50.7848 32.6888 -48.5207 4.99313 -14.3251 GPRESSAVG: 58080 -35.4952 49.9823 32.4452 -77.2507 50.628 34.3755 -49.2143 -1.62602 -13.1681 TIMING: 58080 CPU: 152.076, 0.0025447/step Wall: 152.076, 0.0025447/step, 8.48234e-05 hours remaining, 209.464844 MB of memory in use. ENERGY: 58080 360.1628 1135.7356 1698.5522 48.6818 -255837.3495 28667.0523 78.6630 0.0000 17526.3330 -206322.1689 151.9974 -223848.5018 -206270.4084 153.0234 -113.0245 -73.7650 535249.0134 0.1793 0.6549 PRESSURE: 58120 113.999 -71.0947 -9.96531 -104.06 6.71588 74.8346 3.11157 25.2839 -235.295 GPRESSURE: 58120 94.7345 -82.4131 -64.5223 -90.8005 62.5674 -0.343643 46.7158 102.584 -164.245 PRESSAVG: 58120 24.8759 40.9727 1.34358 -46.2843 5.92046 10.1596 -3.34344 -52.6385 -8.82318 GPRESSAVG: 58120 24.157 40.7599 -0.69949 -49.1318 5.42593 -1.50472 1.55704 -37.6891 -8.12937 TIMING: 58120 CPU: 152.177, 0.00253048/step Wall: 152.177, 0.00253048/step, 5.62329e-05 hours remaining, 209.464844 MB of memory in use. ENERGY: 58120 377.7411 1138.7899 1692.9022 53.7918 -256361.0610 29010.7297 79.9731 0.0000 17670.2715 -206336.8617 153.2458 -224007.1331 -206286.4130 152.3913 -38.1933 -2.3142 534751.8117 7.3244 7.1512 PRESSURE: 58160 -336.503 -34.2593 -84.3734 -25.6431 -147.96 19.245 -34.7004 -12.6719 53.5476 GPRESSURE: 58160 -264.242 -11.3693 -32.2633 -44.7103 -140.165 22.1126 -87.6393 -45.5955 79.202 PRESSAVG: 58160 -63.8796 -28.8701 -27.7537 -27.5072 -20.2795 3.83623 -3.27875 -35.5426 99.7926 GPRESSAVG: 58160 -61.1748 -20.4229 -23.7696 -32.5866 -16.5754 6.52978 -10.1488 -40.805 94.2663 TIMING: 58160 CPU: 152.279, 0.00253374/step Wall: 152.279, 0.00253374/step, 2.81527e-05 hours remaining, 209.464844 MB of memory in use. ENERGY: 58160 379.4810 1180.2296 1696.3200 56.5031 -256081.1471 28740.2311 82.1971 0.0000 17650.5834 -206295.6016 153.0750 -223946.1851 -206241.3866 153.0963 -143.6386 -108.4016 535887.0923 5.2112 5.5054 PRESSURE: 58200 61.7634 -140.559 -90.1831 -164.08 -14.1915 -59.9778 -19.3014 -120.63 -122.521 GPRESSURE: 58200 94.0973 -122.972 -129.824 -192.439 16.1296 -11.9911 1.32359 -123.667 -74.0315 PRESSAVG: 58200 68.6394 -5.61841 -41.4426 -13.2035 -1.97079 -22.2277 21.8701 -66.1032 -11.3389 GPRESSAVG: 58200 70.2488 -11.591 -52.2755 -5.59833 -3.92408 -18.6701 26.5912 -69.5274 -11.3214 TIMING: 58200 CPU: 152.38, 0.00253002/step Wall: 152.38, 0.00253002/step, 0 hours remaining, 209.464844 MB of memory in use. ENERGY: 58200 382.9215 1125.5441 1680.7710 52.3879 -256204.3480 28864.4675 80.7662 0.0000 17712.3180 -206305.1718 153.6104 -224017.4898 -206251.4218 153.3085 -24.9832 12.0651 535274.3496 18.4432 18.3344 TCL: Setting parameter langevintemp to 156 TCL: Setting parameter langevinpistontemp to 156 TCL: Running for 600 steps PRESSURE: 58200 62.4966 -143.174 -89.2143 -166.695 -17.5896 -58.9711 -18.3329 -119.623 -122.892 GPRESSURE: 58200 93.545 -123.106 -129.588 -192.573 16.5309 -11.9715 1.55911 -123.648 -73.9734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 58200 382.9215 1125.5441 1680.7710 52.3879 -256204.3471 28864.4676 80.7662 0.0000 17711.7874 -206305.7014 153.6058 -224017.4888 -206251.5170 153.6058 -25.9948 12.0342 535274.3496 -25.9948 12.0342 PRESSURE: 58240 -171.08 99.3907 52.5699 25.9847 -203.119 74.1146 127.574 34.8078 -48.7107 GPRESSURE: 58240 -94.2312 135.802 56.2246 -24.6454 -188.595 101.796 157.438 76.5703 -34.2024 PRESSAVG: 58240 29.5912 69.4938 -47.7617 20.3035 -35.5438 79.9572 23.629 22.8009 5.85365 GPRESSAVG: 58240 27.7477 74.3496 -36.6203 13.7421 -34.444 84.7924 21.9362 20.3217 6.87446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58240 CPU: 152.488, 0.00255557/step Wall: 152.488, 0.00255557/step, 0.000397533 hours remaining, 209.464844 MB of memory in use. ENERGY: 58240 366.4921 1113.8359 1687.4434 61.4473 -256093.3639 28801.3244 76.0555 0.0000 17634.4519 -206352.3134 152.9351 -223986.7653 -206295.5691 153.0014 -140.9700 -105.6763 535859.2856 -0.0330 0.0594 PRESSURE: 58280 -191.717 35.5073 7.61976 -29.8736 -107.968 161.835 37.4146 111.174 -67.7428 GPRESSURE: 58280 -150.74 43.9292 -27.7689 45.958 -88.0669 126.341 28.1098 142.676 -26.2956 PRESSAVG: 58280 -108.638 -7.69419 9.93221 -73.3633 -27.3125 -16.4694 57.4015 -57.6618 144.961 GPRESSAVG: 58280 -109.399 -10.6108 8.45697 -64.4846 -28.1053 -18.6779 53.0074 -52.8182 145.468 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58280 CPU: 152.59, 0.00255187/step Wall: 152.59, 0.00255187/step, 0.000368604 hours remaining, 209.464844 MB of memory in use. ENERGY: 58280 370.9634 1120.9455 1682.5602 58.1728 -256228.7504 28859.3194 79.6219 0.0000 17660.0348 -206397.1324 153.1570 -224057.1672 -206339.9237 152.8766 -122.4758 -88.3676 535640.5835 3.0033 2.6546 PRESSURE: 58320 -143.328 45.3368 -56.587 35.2829 109.786 123.439 -69.2177 57.9106 264.493 GPRESSURE: 58320 -143.726 39.9536 -0.368811 24.786 207.406 90.2432 -141.438 136.772 281.473 PRESSAVG: 58320 -32.4119 55.34 82.112 7.21803 68.0854 134.641 103.278 71.3941 45.3945 GPRESSAVG: 58320 -35.8382 62.4043 80.4319 -4.34283 64.5898 136.979 101.559 68.2441 50.6162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58320 CPU: 152.692, 0.00254854/step Wall: 152.692, 0.00254854/step, 0.000339806 hours remaining, 209.464844 MB of memory in use. ENERGY: 58320 355.3256 1144.8933 1678.9233 55.6658 -256200.4101 28977.1460 79.8534 0.0000 17514.1544 -206394.4482 151.8918 -223908.6027 -206338.4637 152.8533 76.9839 115.0511 535227.9338 27.0226 26.4559 PRESSURE: 58360 -149.238 -55.0671 -30.0881 -48.595 309.927 -20.4353 -68.8355 -91.4117 136.775 GPRESSURE: 58360 -126.137 -9.66566 -39.8676 -101.955 318.036 -20.4064 -79.1653 -89.5379 210.015 PRESSAVG: 58360 -93.4395 -17.3053 8.81998 -12.8034 71.1509 -65.7599 -20.3815 -128.983 31.8468 GPRESSAVG: 58360 -93.8065 -23.3192 9.54008 -2.0682 73.3748 -76.2093 -20.2591 -121.676 31.1396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58360 CPU: 152.794, 0.00255962/step Wall: 152.794, 0.00255962/step, 0.000312842 hours remaining, 209.464844 MB of memory in use. ENERGY: 58360 375.6101 1121.9727 1679.5856 62.0032 -256396.8352 29066.3954 79.4300 0.0000 17631.5234 -206380.3148 152.9097 -224011.8382 -206323.1896 152.5658 99.1544 133.9715 535252.4786 3.1860 3.5693 PRESSURE: 58400 -45.3164 -26.6894 -41.0776 -27.2306 -49.3514 20.0649 -33.8283 -69.6689 -53.5425 GPRESSURE: 58400 -3.06555 -44.2708 -104.17 -14.1873 -26.8652 -4.82993 -29.6904 -39.7494 -8.23493 PRESSAVG: 58400 42.0407 -128.154 -66.3049 -126.157 -59.6473 18.5877 -87.1903 -61.3744 9.2432 GPRESSAVG: 58400 44.9248 -131.348 -64.7899 -129.719 -59.84 25.8962 -85.2481 -67.3613 6.641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58400 CPU: 152.896, 0.00254058/step Wall: 152.896, 0.00254058/step, 0.000282287 hours remaining, 209.464844 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: 58400 368.6364 1124.9325 1688.8875 55.4172 -256099.2339 28843.6280 78.2962 0.0000 17606.2903 -206333.1458 152.6909 -223939.4361 -206277.3071 152.6446 -49.4034 -12.7219 535580.0883 -2.7878 -2.7581 PRESSURE: 58440 -46.6215 -21.7445 -69.061 -30.7412 71.6478 102.741 -64.9642 26.4256 -49.141 GPRESSURE: 58440 -15.3509 21.138 -75.7537 -63.3716 118.84 95.2153 -47.785 -29.8178 -15.123 PRESSAVG: 58440 -180.054 -29.9403 -23.0609 -30.5559 103.966 -40.7883 -9.5435 -126.059 54.8103 GPRESSAVG: 58440 -182.404 -28.9679 -22.7704 -30.0048 102.182 -41.8079 -3.59327 -127.657 58.5845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58440 CPU: 152.998, 0.00255081/step Wall: 152.998, 0.00255081/step, 0.000255081 hours remaining, 209.464844 MB of memory in use. ENERGY: 58440 363.7751 1153.4876 1686.4804 57.4442 -256306.4930 28922.5429 77.9070 0.0000 17716.4161 -206328.4397 153.6459 -224044.8558 -206274.3806 153.1063 -8.0382 29.4552 535476.6557 -7.0925 -7.2127 PRESSURE: 58480 211.499 -40.1914 -20.1648 -107.626 -133.208 -0.78039 -45.6665 -78.0622 10.5721 GPRESSURE: 58480 239.957 -20.4171 -7.85994 -57.5917 -81.316 -16.1088 -53.4312 -88.3837 45.3116 PRESSAVG: 58480 -8.38701 19.6512 23.6628 -26.7393 99.6547 5.86369 12.5032 -67.6559 -4.26152 GPRESSAVG: 58480 -2.65665 20.3752 18.4988 -28.5116 102.252 11.8516 15.5189 -67.9421 -11.7154 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58480 CPU: 153.1, 0.00254994/step Wall: 153.1, 0.00254994/step, 0.000226661 hours remaining, 209.464844 MB of memory in use. ENERGY: 58480 383.8592 1109.7712 1695.1489 56.0405 -256509.7353 29162.1066 81.6911 0.0000 17699.8260 -206321.2918 153.5021 -224021.1178 -206265.3401 153.2870 29.6210 67.9842 534927.2648 29.0020 29.2933 PRESSURE: 58520 16.1856 -0.976231 -8.4092 -92.6622 20.6969 -19.9479 13.7377 -100.379 6.74036 GPRESSURE: 58520 44.597 7.93743 21.408 -97.7693 79.9643 -5.39819 -25.4733 -181.092 28.2856 PRESSAVG: 58520 -17.2791 22.3618 -10.526 -67.3775 -76.2756 69.5488 -11.7083 -11.6636 99.1829 GPRESSAVG: 58520 -17.7678 22.1619 -14.9749 -63.6047 -76.0557 64.5908 -11.7611 -11.0994 99.1162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58520 CPU: 153.202, 0.00254962/step Wall: 153.202, 0.00254962/step, 0.000198304 hours remaining, 209.464844 MB of memory in use. ENERGY: 58520 385.2064 1111.3621 1694.6102 56.0550 -256288.9860 29020.8766 82.2540 0.0000 17612.0860 -206326.5356 152.7411 -223938.6216 -206274.1373 152.4911 14.5410 50.9490 535340.0139 1.8760 1.7642 PRESSURE: 58560 -181.542 -3.29646 67.3648 -21.9675 -33.8383 -45.3884 84.6691 -106.313 -9.87034 GPRESSURE: 58560 -154.432 -72.5973 94.5088 14.2872 -29.8889 -74.8662 102.388 -126.82 55.2744 PRESSAVG: 58560 7.62908 -48.3364 52.1961 -102.487 -45.3396 -54.7376 81.6276 -128.332 57.4716 GPRESSAVG: 58560 5.05134 -48.3846 57.9398 -100.915 -46.5914 -57.0549 78.1809 -129.157 61.1783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58560 CPU: 153.304, 0.00255181/step Wall: 153.304, 0.00255181/step, 0.000170121 hours remaining, 209.464844 MB of memory in use. ENERGY: 58560 378.2251 1131.1153 1678.0141 60.0040 -256051.0343 28789.9828 81.5228 0.0000 17682.1159 -206250.0542 153.3485 -223932.1702 -206197.8569 153.3904 -75.0837 -43.0156 535596.1133 6.5870 6.5461 PRESSURE: 58600 -191.55 106.35 -18.8662 169.321 -265.014 -12.0624 -35.8558 -43.1123 -66.0278 GPRESSURE: 58600 -195.118 65.5905 -65.4828 168.034 -228.349 1.02225 2.57785 -85.1977 7.99322 PRESSAVG: 58600 -69.6951 40.2402 67.8096 52.1384 -31.9451 -37.1953 58.7877 -78.8654 83.4854 GPRESSAVG: 58600 -72.1707 40.9291 66.1212 45.3897 -28.5594 -40.8448 53.402 -79.7821 82.927 TIMING: 58600 CPU: 153.406, 0.00253847/step Wall: 153.406, 0.00253847/step, 0.000141026 hours remaining, 209.464844 MB of memory in use. ENERGY: 58600 388.7573 1141.5967 1676.3577 56.2232 -255897.4638 28691.3783 81.7435 0.0000 17628.8376 -206232.5694 152.8864 -223861.4070 -206180.3870 153.5335 -174.1971 -138.4912 535755.3090 -6.0516 -5.9344 PRESSURE: 58640 -21.9361 14.0028 52.5291 74.3335 -44.4212 22.8755 79.9628 13.0713 -156.187 GPRESSURE: 58640 40.4432 -40.1614 24.4411 118.191 -27.0496 -14.7634 109.841 17.0532 -121.807 PRESSAVG: 58640 -24.2677 0.993205 94.9978 84.0917 -30.159 -39.1061 92.1209 -64.05 4.42575 GPRESSAVG: 58640 -24.9227 2.96735 93.3492 83.123 -31.4666 -40.1599 96.0018 -64.8014 6.81002 TIMING: 58640 CPU: 153.508, 0.00256053/step Wall: 153.508, 0.00256053/step, 0.000113801 hours remaining, 209.464844 MB of memory in use. ENERGY: 58640 366.6363 1138.1565 1698.8453 48.7763 -256145.5966 28907.9542 79.2005 0.0000 17707.3662 -206198.6613 153.5675 -223906.0275 -206144.3698 153.5941 -74.1816 -36.1379 535445.1874 -16.6670 -16.5264 PRESSURE: 58680 -125.702 73.0661 31.9443 80.2844 -261.435 -22.1496 131.114 -38.5708 -212.613 GPRESSURE: 58680 -122.546 64.3569 46.7546 54.0484 -240.251 -43.0311 92.4974 -35.1277 -129.753 PRESSAVG: 58680 -11.0259 10.2686 -12.812 42.5592 46.463 -6.60894 52.083 -11.5483 -28.26 GPRESSAVG: 58680 -8.26626 7.83363 -10.6493 52.2339 44.4119 5.96223 49.9853 -11.7231 -29.2337 TIMING: 58680 CPU: 153.61, 0.002555/step Wall: 153.61, 0.002555/step, 8.51666e-05 hours remaining, 209.464844 MB of memory in use. ENERGY: 58680 372.8592 1179.9023 1689.5034 51.8083 -255906.6414 28658.7926 78.6528 0.0000 17695.2551 -206179.8677 153.4624 -223875.1228 -206125.9826 153.5054 -199.9166 -164.1837 535370.4491 2.3924 2.3040 PRESSURE: 58720 -77.0188 -155.418 -67.9285 -194.727 -165.567 -54.2136 39.5985 -82.4206 48.2287 GPRESSURE: 58720 -60.881 -174.631 -95.999 -156.276 -114.103 -68.6815 75.3444 -112.805 90.971 PRESSAVG: 58720 108.967 -74.4574 27.75 -99.598 -147.713 -46.6778 141.456 -65.8021 27.5162 GPRESSAVG: 58720 111.245 -68.6556 30.649 -104.311 -151.375 -54.3405 141.649 -60.1653 27.9355 TIMING: 58720 CPU: 153.712, 0.00255568/step Wall: 153.712, 0.00255568/step, 5.67929e-05 hours remaining, 209.464844 MB of memory in use. ENERGY: 58720 358.6915 1147.2871 1660.7897 64.2991 -255971.0845 28781.3270 81.8598 0.0000 17675.7599 -206201.0705 153.2934 -223876.8304 -206150.9174 153.4419 -64.7858 -28.0042 535574.7740 -3.7435 -4.0647 PRESSURE: 58760 -120.346 53.0743 37.4801 24.5391 -10.1213 -83.098 106.252 -129.531 51.6413 GPRESSURE: 58760 -114.606 21.1067 2.90158 -36.1913 39.8488 -81.8048 129.902 -120.521 114.596 PRESSAVG: 58760 -23.4982 -73.9957 -3.50364 -97.071 57.9624 -25.4726 88.4556 -72.5915 -17.4978 GPRESSAVG: 58760 -26.4816 -80.5027 -2.93828 -96.4792 63.269 -25.849 88.5298 -71.3802 -19.3281 TIMING: 58760 CPU: 153.814, 0.00253837/step Wall: 153.814, 0.00253837/step, 2.82042e-05 hours remaining, 209.464844 MB of memory in use. ENERGY: 58760 348.9217 1118.4255 1682.9056 56.8590 -256064.6263 28927.1093 80.3186 0.0000 17641.4728 -206208.6138 152.9960 -223850.0865 -206157.2312 153.7154 -26.2752 13.2794 535388.7036 5.6555 5.8198 PRESSURE: 58800 -18.9635 30.7084 -51.0216 13.971 -149.8 -2.80576 -82.5296 -20.5104 -50.0423 GPRESSURE: 58800 7.71658 11.399 -86.3352 29.813 -128.183 11.2925 -64.3844 -43.4166 6.07143 PRESSAVG: 58800 -56.9501 -13.764 -67.2003 -44.5356 -95.7458 -25.5389 -48.2963 -54.3658 78.1391 GPRESSAVG: 58800 -58.6138 -17.9252 -76.1596 -43.3447 -96.0044 -27.7716 -45.3435 -56.3504 80.049 TIMING: 58800 CPU: 153.916, 0.00254523/step Wall: 153.916, 0.00254523/step, 0 hours remaining, 209.464844 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: 58800 355.0141 1137.7947 1666.9530 58.0616 -256064.6776 28828.3801 81.3147 0.0000 17705.4757 -206231.6837 153.5511 -223937.1594 -206180.0660 153.4084 -72.9351 -38.1315 535134.8611 -24.8522 -24.8564 TCL: Setting parameter langevintemp to 157 TCL: Setting parameter langevinpistontemp to 157 TCL: Running for 600 steps PRESSURE: 58800 -20.9965 31.7776 -46.9765 15.0406 -153.099 -2.02054 -78.4842 -19.7257 -50.259 GPRESSURE: 58800 7.81081 11.3269 -85.9414 29.7412 -128.52 11.1526 -63.9904 -43.5569 5.58657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58800 355.0141 1137.7947 1666.9530 58.0616 -256064.6781 28828.3801 81.3147 0.0000 17704.9397 -206232.2202 153.5464 -223937.1599 -206178.4480 153.5464 -74.7847 -38.3741 535134.8611 -74.7847 -38.3741 PRESSURE: 58840 -74.5045 13.2553 37.9219 -18.6283 -62.193 -100.203 -60.2387 -118.109 7.60093 GPRESSURE: 58840 -24.2238 22.6013 -8.49463 59.2826 -105.176 -42.953 -25.3035 -173.143 119.699 PRESSAVG: 58840 -48.8711 -6.27552 3.12735 -33.2765 -39.8492 -37.2954 -65.6448 -56.7685 80.5612 GPRESSAVG: 58840 -46.4662 0.0277219 10.2384 -34.9484 -40.8411 -39.1991 -66.0762 -55.2243 78.2264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58840 CPU: 154.023, 0.00254924/step Wall: 154.023, 0.00254924/step, 0.000396548 hours remaining, 209.464844 MB of memory in use. ENERGY: 58840 371.8238 1140.6049 1679.9504 48.7916 -256207.9889 28893.9264 81.6871 0.0000 17742.0194 -206249.1851 153.8680 -223991.2045 -206191.9437 153.2710 -43.0322 -3.2335 535045.8102 -2.7197 -3.0270 PRESSURE: 58880 -285.045 -21.5625 51.8054 -91.7904 -12.3854 -181.019 -48.0434 -193.337 -8.00079 GPRESSURE: 58880 -210.446 -45.9159 23.6227 -66.6565 20.7402 -116.482 -51.7017 -171.041 -8.20033 PRESSAVG: 58880 -87.0087 48.8512 129.202 13.8418 113.068 -107.992 9.14551 -122.341 -14.2404 GPRESSAVG: 58880 -84.5662 56.9578 125.573 8.34443 111.36 -100.23 12.6959 -133.736 -14.6676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58880 CPU: 154.125, 0.00255468/step Wall: 154.125, 0.00255468/step, 0.000369009 hours remaining, 209.464844 MB of memory in use. ENERGY: 58880 390.3815 1120.3684 1699.7056 53.3451 -256032.8856 28848.7387 81.6149 0.0000 17633.0666 -206205.6647 152.9231 -223838.7313 -206153.0795 153.5987 -101.8104 -65.9688 535107.2369 3.9396 4.0420 PRESSURE: 58920 -131.871 -29.6931 -35.5083 -110.216 -14.1669 -194.692 -64.3557 -222.355 -31.6987 GPRESSURE: 58920 -124.144 -20.525 -23.1664 -85.8959 66.5336 -209.717 -124.056 -218.321 -12.4103 PRESSAVG: 58920 -80.4242 -43.8236 83.7467 -135.539 3.95816 -116.169 18.1404 -135.517 54.3731 GPRESSAVG: 58920 -80.6496 -50.9159 90.8186 -135.941 3.71935 -115.89 10.925 -129.446 53.646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58920 CPU: 154.228, 0.00255637/step Wall: 154.228, 0.00255637/step, 0.000340849 hours remaining, 209.464844 MB of memory in use. ENERGY: 58920 375.2184 1105.6591 1685.1529 52.6719 -256036.2231 28815.5826 85.9489 0.0000 17713.3022 -206202.6872 153.6189 -223915.9894 -206152.7899 153.6474 -59.2457 -23.3402 535319.0777 -7.3643 -7.7614 PRESSURE: 58960 -3.43919 -0.497318 81.4321 -36.6285 1.93721 127.235 97.3846 95.3255 279.062 GPRESSURE: 58960 22.3241 82.9291 91.0473 -69.0992 28.94 72.7038 30.803 155.16 330.304 PRESSAVG: 58960 -108.953 -86.2611 16.9477 -141.191 1.74982 -118.354 15.5602 -149.9 96.0354 GPRESSAVG: 58960 -112.229 -81.8712 3.21299 -132.974 4.01327 -120.773 24.969 -146.421 96.8585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58960 CPU: 154.33, 0.00254805/step Wall: 154.33, 0.00254805/step, 0.000311429 hours remaining, 209.464844 MB of memory in use. ENERGY: 58960 375.7904 1131.0207 1685.3182 49.1906 -256230.0976 29081.7371 81.1475 0.0000 17654.2704 -206171.6227 153.1070 -223825.8930 -206118.1491 153.1752 92.5202 127.1892 534561.1407 -3.7227 -3.7859 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59000 -11.3404 -37.2989 74.2514 -23.5485 68.1464 -29.641 101.784 -51.1053 -15.8051 GPRESSURE: 59000 -15.1938 -68.5417 67.7336 0.704908 96.4054 -19.8854 135.763 -121.958 64.6523 PRESSAVG: 59000 -32.8818 23.295 19.4016 14.0113 -6.08757 -50.0853 47.6716 -72.2478 102.45 GPRESSAVG: 59000 -34.6321 20.1951 32.3095 17.4796 -7.07536 -43.255 40.0467 -77.2235 104.487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59000 CPU: 154.46, 0.00326793/step Wall: 154.46, 0.00326793/step, 0.000363104 hours remaining, 209.589844 MB of memory in use. ENERGY: 59000 372.1187 1138.6094 1677.5271 53.4165 -256033.7370 28841.9339 75.8051 0.0000 17729.2173 -206145.1090 153.7570 -223874.3263 -206089.0622 153.5670 13.6670 48.6213 534583.7985 21.1602 20.9266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 PRESSURE: 59040 -161.299 -109.977 -8.39868 -140.748 -31.5677 16.8146 20.0783 -24.4971 -62.2378 GPRESSURE: 59040 -103.142 -61.688 23.0041 -160.585 -21.6676 21.4137 10.8649 -67.2661 -19.5323 PRESSAVG: 59040 -25.3257 -33.0575 -1.4826 -42.8274 5.65251 16.9642 19.0895 -12.1548 -1.78955 GPRESSAVG: 59040 -28.3862 -34.2397 -1.01355 -44.4548 6.39506 19.5433 10.9567 -12.8466 0.576158 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59040 CPU: 154.565, 0.00260624/step Wall: 154.565, 0.00260624/step, 0.000260624 hours remaining, 209.589844 MB of memory in use. ENERGY: 59040 378.7475 1128.0710 1678.3765 56.2979 -256115.3632 28819.6555 75.9883 0.0000 17825.7044 -206152.5220 154.5938 -223978.2264 -206097.2322 153.5773 -85.0347 -48.1141 534951.9323 -7.1542 -7.1383 PRESSURE: 59080 -217.427 -102.414 2.24804 -164.522 -49.1254 -113.515 69.4755 -182.861 -176.269 GPRESSURE: 59080 -180.737 -55.0891 25.751 -235.301 -21.0288 -100.222 75.6098 -191.084 -133.703 PRESSAVG: 59080 -2.24062 -60.5408 71.3683 -102.912 45.3044 19.4153 116.998 -37.9397 21.8633 GPRESSAVG: 59080 0.535502 -49.1281 68.6988 -113.807 45.8137 17.7577 125.37 -42.0446 18.6268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59080 CPU: 154.667, 0.00255437/step Wall: 154.667, 0.00255437/step, 0.000227055 hours remaining, 209.589844 MB of memory in use. ENERGY: 59080 363.0899 1145.3921 1693.2390 55.9143 -255792.2551 28657.3736 77.1206 0.0000 17655.6369 -206144.4886 153.1188 -223800.1256 -206091.6479 153.7628 -147.6072 -111.8231 535614.9886 21.6424 21.6586 PRESSURE: 59120 -244.617 29.9821 -0.593607 -9.16757 -1.23736 -5.33325 61.4082 -89.221 -10.9773 GPRESSURE: 59120 -181.239 85.127 -18.7948 -75.1118 7.60109 35.748 74.4494 -96.6256 29.9281 PRESSAVG: 59120 -126.125 -14.3339 5.27012 -64.3217 -29.1368 8.94868 78.6118 -69.5083 133.096 GPRESSAVG: 59120 -122.9 -18.6374 7.08853 -58.6062 -32.8973 -0.216839 80.4765 -60.1435 134.484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59120 CPU: 154.769, 0.00256376/step Wall: 154.769, 0.00256376/step, 0.000199403 hours remaining, 209.589844 MB of memory in use. ENERGY: 59120 373.4689 1106.7299 1683.1940 59.1797 -256009.4438 28843.3767 82.1367 0.0000 17755.0958 -206106.2619 153.9814 -223861.3577 -206053.6417 153.9696 -85.6106 -47.9032 535092.3572 -7.3886 -7.1045 PRESSURE: 59160 -91.6799 -59.2339 -39.585 -78.8544 -154.203 -49.297 -31.4457 -88.3089 185.343 GPRESSURE: 59160 -52.2851 -110.672 -82.5695 -109.977 -111.363 -3.30037 -76.0928 -142.4 208.639 PRESSAVG: 59160 -44.5705 42.9616 9.24448 11.869 19.7668 -9.49468 42.4257 -78.4558 -5.26676 GPRESSAVG: 59160 -42.9544 43.4941 9.19268 12.3741 25.3617 -3.4189 44.0997 -86.5141 -12.2236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59160 CPU: 154.871, 0.00255298/step Wall: 154.871, 0.00255298/step, 0.000170198 hours remaining, 209.589844 MB of memory in use. ENERGY: 59160 370.5370 1152.4194 1670.9458 55.2987 -255947.9724 28816.8589 79.4581 0.0000 17750.3300 -206052.1246 153.9401 -223802.4546 -206003.7898 154.2937 -20.1798 14.9971 535185.6906 -10.0235 -9.9388 PRESSURE: 59200 -322.376 81.5598 76.799 82.663 132.559 -128.623 69.1248 -167.723 95.6331 GPRESSURE: 59200 -281.647 47.8627 60.6169 67.4419 178.195 -96.8763 74.0425 -163.603 119.657 PRESSAVG: 59200 -80.0658 -38.4016 27.6346 -38.1295 -32.3275 -31.2259 26.0267 -64.4668 117.161 GPRESSAVG: 59200 -83.8438 -47.7765 18.662 -31.2066 -31.1625 -40.4306 21.8595 -61.143 120.189 TIMING: 59200 CPU: 154.974, 0.00255195/step Wall: 154.974, 0.00255195/step, 0.000141775 hours remaining, 209.589844 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: 59200 393.9991 1137.5395 1685.9194 57.0391 -256079.7627 28930.4521 77.2915 0.0000 17739.9130 -206057.6090 153.8497 -223797.5220 -206001.5837 154.0137 -31.3945 5.4017 535550.1512 1.5893 1.7277 PRESSURE: 59240 29.915 55.2947 133.137 -14.6913 50.332 -72.8709 90.7685 -110.282 73.209 GPRESSURE: 59240 81.4817 175.061 142.051 -133.571 86.6194 -61.4463 57.7044 -115.288 102.59 PRESSAVG: 59240 -112.838 18.9808 35.5158 -17.0052 19.7529 -60.7294 2.35488 -99.3601 44.6512 GPRESSAVG: 59240 -110.74 27.5397 38.7638 -32.1602 16.4034 -55.2125 5.45512 -98.7978 46.367 TIMING: 59240 CPU: 155.076, 0.0025504/step Wall: 155.076, 0.0025504/step, 0.000113351 hours remaining, 209.589844 MB of memory in use. ENERGY: 59240 365.0898 1119.5779 1683.3633 60.1505 -256085.7741 29014.4559 75.0392 0.0000 17724.1259 -206043.9716 153.7128 -223768.0975 -205987.1845 154.0560 51.1520 90.2305 535069.6842 -16.1448 -15.9898 PRESSURE: 59280 -397.883 122.319 225.151 20.5281 -122.397 12.9228 226.212 -11.4924 -247.004 GPRESSURE: 59280 -366.524 161.794 194.514 -1.65875 -69.5365 54.6082 183.789 -16.8731 -225.221 PRESSAVG: 59280 -108.213 112.041 103.414 17.1458 0.589921 56.378 90.1603 26.3102 57.1884 GPRESSAVG: 59280 -109.777 108.176 108.663 26.2756 -2.41533 52.6119 90.3979 29.6003 60.9904 TIMING: 59280 CPU: 155.177, 0.00253673/step Wall: 155.177, 0.00253673/step, 8.45576e-05 hours remaining, 209.589844 MB of memory in use. ENERGY: 59280 377.1680 1136.3524 1687.1375 58.8634 -255694.8345 28609.4842 78.7467 0.0000 17711.5474 -206035.5349 153.6037 -223747.0823 -205976.6576 154.1135 -255.7613 -220.4272 536136.7587 -16.8117 -17.0674 PRESSURE: 59320 -94.7285 130.969 119.19 17.8321 -196.317 115.253 118.289 98.7684 -47.518 GPRESSURE: 59320 -93.398 90.7871 95.7076 -44.4485 -114.307 78.2334 145.398 59.4381 -18.3368 PRESSAVG: 59320 13.8714 88.3026 140.83 -13.9602 -42.002 -18.7196 142.87 -36.9516 35.6241 GPRESSAVG: 59320 15.3997 91.5778 139.725 -22.4086 -38.4704 -21.1561 133.718 -39.6645 30.2553 TIMING: 59320 CPU: 155.279, 0.00255036/step Wall: 155.279, 0.00255036/step, 5.66746e-05 hours remaining, 209.589844 MB of memory in use. ENERGY: 59320 380.4862 1137.3477 1693.4185 59.5798 -255867.7920 28716.9944 77.9412 0.0000 17753.6094 -206048.4148 153.9685 -223802.0242 -205993.3762 153.9836 -112.8546 -75.3473 536012.9889 2.4978 2.3949 PRESSURE: 59360 126.764 74.01 214.322 -26.1815 136.394 -169.807 173.921 -217.557 232.346 GPRESSURE: 59360 158.325 42.5682 181.994 -39.7755 218.405 -167.298 226.47 -193.321 230.879 PRESSAVG: 59360 -75.8616 102.185 118.43 -9.3133 66.723 -28.7608 99.3775 -62.7747 25.8857 GPRESSAVG: 59360 -79.2779 93.1233 114.037 -3.85818 67.2682 -25.158 106.514 -65.9646 27.8642 TIMING: 59360 CPU: 155.381, 0.0025549/step Wall: 155.381, 0.0025549/step, 2.83878e-05 hours remaining, 209.589844 MB of memory in use. ENERGY: 59360 364.8663 1132.9175 1691.7406 61.6712 -256216.6464 29086.2437 81.9974 0.0000 17758.3968 -206038.8130 154.0100 -223797.2097 -205982.9777 154.2771 165.1679 202.5364 535204.2633 5.5824 5.2848 PRESSURE: 59400 -159.38 193.801 -64.8333 115.818 -114.806 179.997 -98.0129 101.591 -208.146 GPRESSURE: 59400 -133.644 189.95 -31.0904 65.5949 -87.1979 169.069 -85.2466 72.1684 -148.158 PRESSAVG: 59400 -40.2918 83.364 45.3937 -5.52535 -9.12691 59.2423 5.08679 -2.51073 31.0326 GPRESSAVG: 59400 -35.045 79.9217 46.6995 2.2837 -8.44038 59.8312 3.61078 2.62841 25.146 TIMING: 59400 CPU: 155.483, 0.0025451/step Wall: 155.483, 0.0025451/step, 0 hours remaining, 209.589844 MB of memory in use. ENERGY: 59400 369.9269 1136.4737 1685.2391 56.1499 -255766.4803 28679.2996 78.6912 0.0000 17755.2266 -206005.4732 153.9825 -223760.6998 -205947.4014 154.0690 -160.7772 -123.0003 536390.5491 -6.1287 -6.1131 TCL: Setting parameter langevintemp to 158 TCL: Setting parameter langevinpistontemp to 158 TCL: Running for 600 steps PRESSURE: 59400 -156.268 194.342 -62.0587 116.359 -116.493 178.348 -95.2387 99.9423 -206.268 GPRESSURE: 59400 -133.715 189.891 -31.2077 65.5358 -86.3523 169.391 -85.3643 72.4909 -147.331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 59400 369.9269 1136.4737 1685.2391 56.1499 -255766.4811 28679.2996 78.6912 0.0000 17754.6827 -206006.0179 153.9778 -223760.7007 -205954.6642 153.9778 -159.6762 -122.4661 536390.5491 -159.6762 -122.4661 PRESSURE: 59440 86.0838 -56.6767 -43.9684 -53.3317 86.4387 55.0391 -24.9099 -32.9514 30.6796 GPRESSURE: 59440 137.437 -28.628 -91.0864 -87.2132 106.536 77.955 -47.0342 -40.0237 75.6597 PRESSAVG: 59440 -12.5629 63.2908 15.1203 22.7467 -8.80209 -52.7187 11.7778 -136.247 8.82018 GPRESSAVG: 59440 -11.9498 70.4184 16.6298 12.4396 -11.3577 -49.2789 11.5462 -142.821 10.3457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59440 CPU: 155.591, 0.00254518/step Wall: 155.591, 0.00254518/step, 0.000395917 hours remaining, 209.589844 MB of memory in use. ENERGY: 59440 365.5689 1131.4668 1693.0820 65.7604 -256235.4545 29028.9472 77.2983 0.0000 17840.4348 -206032.8960 154.7215 -223873.3309 -205979.7548 154.3250 67.7340 106.5444 535158.6385 -4.1816 -4.3206 PRESSURE: 59480 -3.28021 12.4034 -22.7703 31.4383 9.06922 32.8223 47.1421 -64.5115 66.1282 GPRESSURE: 59480 10.0868 72.0142 54.7717 -20.2093 83.0836 25.993 -11.2231 -117.832 94.7172 PRESSAVG: 59480 115.175 5.47095 52.5734 32.3359 -125.351 59.0731 97.9052 -34.9511 2.37598 GPRESSAVG: 59480 115.463 8.97676 50.0033 40.4089 -126.139 55.8583 95.4181 -32.6516 2.39639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59480 CPU: 155.693, 0.00255373/step Wall: 155.693, 0.00255373/step, 0.000368873 hours remaining, 209.589844 MB of memory in use. ENERGY: 59480 374.6763 1163.0484 1694.7018 58.3279 -256087.5573 28946.1991 88.3360 0.0000 17723.3201 -206038.9478 153.7058 -223762.2679 -205980.8565 154.5252 23.9724 62.6292 535232.2258 -2.6002 -2.7598 PRESSURE: 59520 -90.5187 97.4136 75.3551 101.416 -65.5796 89.3385 79.774 21.6002 2.51616 GPRESSURE: 59520 -65.6144 62.6024 -24.3926 131.935 -5.72363 105.856 96.7626 9.59836 29.4964 PRESSAVG: 59520 -34.3098 50.2249 58.6087 48.1704 -13.3583 -14.3963 101.162 -99.1932 105.327 GPRESSAVG: 59520 -37.1423 39.8949 65.8535 52.1162 -14.3431 -18.0305 94.9908 -96.6309 107.917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59520 CPU: 155.795, 0.00254991/step Wall: 155.795, 0.00254991/step, 0.000339988 hours remaining, 209.589844 MB of memory in use. ENERGY: 59520 376.2431 1151.1770 1677.6751 57.9738 -255935.5125 28842.1119 85.5894 0.0000 17722.8163 -206021.9259 153.7015 -223744.7422 -205965.8660 153.8896 -51.1941 -13.9472 535207.3796 19.2196 18.8107 PRESSURE: 59560 -106.824 -94.8184 142.949 -102.449 14.5143 -19.7354 41.2151 -70.9231 -17.1319 GPRESSURE: 59560 -84.8176 -25.7082 159.74 -85.1958 86.2143 18.3765 74.4858 -56.0086 8.5409 PRESSAVG: 59560 -69.1596 23.6518 64.4198 22.1371 2.55919 82.1161 3.96484 20.5053 -13.2692 GPRESSAVG: 59560 -73.3494 26.1683 60.9558 20.0022 5.60198 88.337 11.9505 25.4453 -13.1061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59560 CPU: 155.897, 0.00255927/step Wall: 155.897, 0.00255927/step, 0.000312799 hours remaining, 209.589844 MB of memory in use. ENERGY: 59560 373.2280 1129.3920 1685.8325 56.4588 -256094.2681 28902.4688 89.5258 0.0000 17888.3204 -205969.0417 155.1368 -223857.3622 -205915.9213 154.7596 -36.4804 3.3125 534927.8389 -26.6232 -26.9512 PRESSURE: 59600 -94.7245 194.083 114.265 179.493 -99.7434 -44.9953 44.9177 -71.4128 -235.313 GPRESSURE: 59600 -38.5268 184.97 142.54 99.9728 -92.6901 -11.6344 -53.8838 -96.7499 -180.991 PRESSAVG: 59600 7.84492 75.4445 80.4119 65.6313 68.1042 -13.3185 -9.79277 -46.9852 35.314 GPRESSAVG: 59600 13.331 83.618 80.2426 67.5686 64.0986 -25.5647 -7.35582 -47.9266 33.7433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59600 CPU: 155.999, 0.00255415/step Wall: 155.999, 0.00255415/step, 0.000283794 hours remaining, 209.589844 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: 59600 369.9570 1159.1590 1678.6551 56.9922 -255594.6803 28522.2008 86.8505 0.0000 17786.3958 -205934.4698 154.2528 -223720.8657 -205881.0144 154.8441 -143.2602 -104.0694 535287.9182 37.0877 37.0576 PRESSURE: 59640 -44.8645 84.0082 113.666 37.9965 -28.5917 34.8605 7.42749 29.0219 65.9836 GPRESSURE: 59640 -11.3395 92.3416 95.3609 27.6992 39.0576 -39.9628 -3.3316 101.442 82.9155 PRESSAVG: 59640 -10.0505 89.2662 40.1929 64.0592 -61.7278 -62.7622 -39.0344 -79.0028 70.228 GPRESSAVG: 59640 -17.462 92.447 41.5259 56.6019 -57.039 -50.1839 -40.2296 -83.5816 73.5875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59640 CPU: 156.102, 0.00255831/step Wall: 156.102, 0.00255831/step, 0.000255831 hours remaining, 209.589844 MB of memory in use. ENERGY: 59640 370.4931 1132.1690 1682.7866 57.6615 -255970.5481 28924.7900 79.9185 0.0000 17820.7029 -205902.0265 154.5504 -223722.7294 -205844.4477 154.6805 -2.4909 36.8778 534947.9895 -0.5167 -0.3045 PRESSURE: 59680 -253.217 34.3348 30.8446 -20.0231 109.985 -131.462 -101.851 -138 -45.9923 GPRESSURE: 59680 -179.82 17.0911 31.4304 -5.92072 151.14 -131.655 -187.817 -158.384 -48.9298 PRESSAVG: 59680 -145.558 27.1911 57.3378 -24.9606 89.6498 -18.0446 -58.9975 -23.9764 58.386 GPRESSAVG: 59680 -136.712 26.265 55.2768 -23.2922 84.1428 -18.0602 -54.5314 -18.924 55.7645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59680 CPU: 156.203, 0.00253895/step Wall: 156.203, 0.00253895/step, 0.000225685 hours remaining, 209.589844 MB of memory in use. ENERGY: 59680 372.9411 1137.2296 1672.7053 55.4315 -255967.8356 28836.0967 80.4290 0.0000 17926.4211 -205886.5814 155.4672 -223813.0025 -205830.0567 154.4871 -63.0747 -25.8700 535028.4761 0.8260 1.0651 PRESSURE: 59720 177.987 48.779 -73.4606 15.3569 306.381 218.367 -140.436 204.39 289.366 GPRESSURE: 59720 191.799 24.1212 -119.522 55.6743 358.706 184.227 -128.905 183.579 332.019 PRESSAVG: 59720 -71.7293 77.5265 45.8814 27.8598 -26.6527 -14.41 -67.4573 -30.1183 94.2824 GPRESSAVG: 59720 -77.2588 70.8989 44.8364 31.9803 -21.8785 -14.1716 -69.7806 -34.9134 94.7355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59720 CPU: 156.305, 0.00255391/step Wall: 156.305, 0.00255391/step, 0.000198638 hours remaining, 209.589844 MB of memory in use. ENERGY: 59720 364.3415 1177.6695 1680.6083 49.7221 -256254.3046 29142.0596 77.6374 0.0000 17885.1830 -205877.0832 155.1096 -223762.2662 -205824.0433 154.9683 257.9113 294.1747 534572.7708 -1.3665 -1.4673 PRESSURE: 59760 -201.989 -11.7135 55.2736 8.70749 -207.799 -49.5531 103.089 -52.434 -240.229 GPRESSURE: 59760 -160.059 24.2976 31.6403 69.1098 -167.022 -70.5807 84.5089 -48.7681 -214.686 PRESSAVG: 59760 -23.5344 25.872 -66.1235 22.1678 32.2106 -20.7346 -63.8735 -25.3945 -2.2187 GPRESSAVG: 59760 -23.216 35.0132 -68.0075 21.9856 35.1268 -21.286 -64.233 -25.8245 -4.41661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59760 CPU: 156.407, 0.00254392/step Wall: 156.407, 0.00254392/step, 0.000169595 hours remaining, 209.589844 MB of memory in use. ENERGY: 59760 378.4550 1148.0062 1691.1997 59.5220 -255731.0108 28564.7488 78.9093 0.0000 17914.3213 -205895.8485 155.3623 -223810.1698 -205840.3059 155.0311 -216.6724 -180.5889 535303.8612 2.1525 2.4981 PRESSURE: 59800 -264.023 65.4971 39.5648 123.234 -81.0442 -68.8193 142.854 -57.0919 -126.605 GPRESSURE: 59800 -209.273 132.773 46.8727 66.0862 -78.6455 -64.4694 160.857 -85.3545 -72.7473 PRESSAVG: 59800 69.1838 50.9458 -18.0561 95.6145 -49.9135 -12.6702 63.7859 -9.05292 -74.7454 GPRESSAVG: 59800 72.6689 44.5748 -18.2271 94.6402 -50.9477 -18.0833 63.6188 -5.10388 -76.0243 TIMING: 59800 CPU: 156.509, 0.00253876/step Wall: 156.509, 0.00253876/step, 0.000141042 hours remaining, 209.589844 MB of memory in use. ENERGY: 59800 381.2921 1124.3270 1682.5837 56.6385 -255678.2676 28714.5641 78.4772 0.0000 17797.9786 -205842.4063 154.3533 -223640.3849 -205781.7000 154.6143 -157.2240 -120.2219 535140.4962 -18.4917 -18.1010 PRESSURE: 59840 -52.79 -30.0287 178.815 60.1497 37.0616 56.9704 261.171 54.3068 126.287 GPRESSURE: 59840 -6.19972 -60.193 104.45 95.4801 14.1998 71.864 289.12 64.6102 214.269 PRESSAVG: 59840 26.8075 23.3654 158.83 94.2328 -63.6063 -63.8001 251.198 -62.0918 105.08 GPRESSAVG: 59840 25.1305 25.3545 163.406 93.6616 -65.5728 -68.4266 247.503 -56.6649 109.288 TIMING: 59840 CPU: 156.611, 0.00255608/step Wall: 156.611, 0.00255608/step, 0.000113603 hours remaining, 209.589844 MB of memory in use. ENERGY: 59840 371.1267 1146.7218 1686.8904 65.1267 -255981.8482 28892.2491 75.1072 0.0000 17927.9069 -205816.7194 155.4801 -223744.6264 -205760.4301 155.5248 36.8528 74.0898 534754.3432 22.7604 22.9485 PRESSURE: 59880 -135.145 61.2653 128.987 124.389 -0.543933 52.5922 187.798 4.27578 -51.5471 GPRESSURE: 59880 -124.617 43.8135 179.469 111.715 58.2848 65.0188 192.808 -41.4655 -7.67661 PRESSAVG: 59880 -111.468 0.482489 49.3803 86.1681 48.1644 63.7757 125.249 43.5791 67.5584 GPRESSAVG: 59880 -109.03 -7.74897 44.8094 87.8776 45.9693 70.1745 133.88 32.1839 66.73 TIMING: 59880 CPU: 156.713, 0.00254847/step Wall: 156.713, 0.00254847/step, 8.49491e-05 hours remaining, 209.589844 MB of memory in use. ENERGY: 59880 375.5249 1158.7648 1662.8746 53.8464 -255782.9365 28795.9454 80.4068 0.0000 17875.2397 -205780.3339 155.0233 -223655.5736 -205725.6797 155.4952 -62.4121 -24.6695 535228.3927 1.4181 1.2230 PRESSURE: 59920 -172.284 13.7565 74.7417 35.8459 -24.1347 119.754 84.2284 37.292 14.2609 GPRESSURE: 59920 -172.352 0.00523189 62.0578 28.6175 47.6772 140.556 55.8129 -31.3199 50.7202 PRESSAVG: 59920 -19.0818 12.8725 139.85 52.5366 26.0698 11.2717 168.33 -60.7669 30.9085 GPRESSAVG: 59920 -17.1116 22.5223 143.878 42.3188 25.1389 12.6468 163.268 -56.6531 30.0436 TIMING: 59920 CPU: 156.814, 0.00253186/step Wall: 156.814, 0.00253186/step, 5.62636e-05 hours remaining, 209.589844 MB of memory in use. ENERGY: 59920 376.6352 1148.5643 1689.7680 51.9690 -255738.5012 28705.9422 85.1258 0.0000 17937.6177 -205742.8791 155.5643 -223680.4968 -205687.8907 155.2009 -60.7192 -24.6516 534979.5858 12.6322 12.6903 PRESSURE: 59960 67.8226 14.5222 89.5805 -58.9142 56.0307 36.2371 -5.87132 -30.4334 115.02 GPRESSURE: 59960 111.812 85.452 52.1098 -103.586 98.2369 -19.1439 -24.015 34.8261 136.163 PRESSAVG: 59960 -135.567 110.744 48.2847 82.6325 39.0789 51.2802 -2.28117 -27.2198 147.314 GPRESSAVG: 59960 -140.233 104.177 49.1979 91.3743 40.1092 47.0841 -2.2889 -21.3632 150.313 TIMING: 59960 CPU: 156.916, 0.00255633/step Wall: 156.916, 0.00255634/step, 2.84037e-05 hours remaining, 209.589844 MB of memory in use. ENERGY: 59960 358.3651 1153.1793 1681.1256 57.7011 -255842.6042 28860.3077 83.0800 0.0000 17808.0838 -205840.7616 154.4409 -223648.8454 -205783.5971 155.2847 79.6244 115.4042 534886.7185 16.9418 16.7299 PRESSURE: 60000 -168.123 137.935 -22.1367 11.3467 153.325 -125.864 -127.094 -171.219 133.501 GPRESSURE: 60000 -115.336 204.315 17.3878 14.1222 181.694 -133.358 -179.368 -195.333 157.727 PRESSAVG: 60000 -112.418 24.9122 54.4128 -74.4251 -24.1571 60.6088 -51.952 17.9065 73.5082 GPRESSAVG: 60000 -113.036 28.7407 50.0647 -73.1547 -24.7644 60.9697 -48.8137 15.7999 73.6145 TIMING: 60000 CPU: 157.02, 0.00257897/step Wall: 157.02, 0.00257897/step, 0 hours remaining, 209.589844 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: 60000 357.3921 1147.9864 1676.7239 56.4878 -255887.9191 28827.8141 83.5843 0.0000 17945.1513 -205792.7792 155.6297 -223737.9305 -205739.7590 154.8861 39.5678 74.6951 534778.1381 -21.0224 -21.3953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE Annealing.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 TCL: Setting parameter langevintemp to 159 TCL: Setting parameter langevinpistontemp to 159 TCL: Running for 600 steps PRESSURE: 60000 -169.39 139.518 -21.2167 12.9293 150.422 -123.749 -126.174 -169.103 135.26 GPRESSURE: 60000 -115.42 204.582 17.7188 14.3892 180.974 -133.11 -179.036 -195.085 158.257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 357.3921 1147.9864 1676.7239 56.4878 -255887.9189 28827.8142 83.5843 0.0000 17944.6132 -205793.3170 155.6250 -223737.9302 -205738.7791 155.6250 38.7641 74.6035 534778.1381 38.7641 74.6035 PRESSURE: 60040 -25.9673 56.2026 264.812 -104.196 -44.3193 182.502 138.668 150.072 -51.279 GPRESSURE: 60040 -22.1215 56.9195 292.136 -122.108 -11.4051 212.719 108.168 206.374 28.5418 PRESSAVG: 60040 -76.5903 24.7582 104.04 -111.49 7.81147 26.645 -9.84707 -15.8686 97.3955 GPRESSAVG: 60040 -76.7692 24.4341 103.414 -107.064 9.48279 27.6737 -11.6052 -15.4516 96.1595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60040 CPU: 157.167, 0.00254471/step Wall: 157.167, 0.00254471/step, 0.000395844 hours remaining, 209.714844 MB of memory in use. ENERGY: 60040 382.1304 1175.9386 1688.8314 56.3167 -256002.7047 28855.9449 85.2350 0.0000 17961.5127 -205796.7952 155.7716 -223758.3079 -205745.2775 155.7256 -40.5219 -1.6616 534965.6954 9.5389 9.6244 PRESSURE: 60080 -122.071 110.304 -5.3274 -22.4888 -207.198 -41.9827 -107.817 -96.8506 -76.4674 GPRESSURE: 60080 -62.2205 82.4857 31.5224 -10.8968 -166.397 -0.294231 -114.218 -91.5194 -54.3218 PRESSAVG: 60080 -114.182 143.79 47.0845 -17.5227 -81.4431 11.3964 -77.7751 -30.616 171.956 GPRESSAVG: 60080 -110.921 145.015 51.1432 -27.1616 -80.0465 21.3234 -80.4953 -37.395 166.121 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60080 CPU: 157.269, 0.00255476/step Wall: 157.269, 0.00255476/step, 0.000369021 hours remaining, 209.714844 MB of memory in use. ENERGY: 60080 368.8605 1146.3468 1695.4256 66.5312 -255761.5980 28674.8003 84.0031 0.0000 17873.8754 -205851.7550 155.0115 -223725.6304 -205796.6568 155.5412 -135.2457 -94.3130 535528.4833 -7.8895 -8.2820 PRESSURE: 60120 123.603 92.6991 3.42708 50.2682 150.575 1.85293 -20.0659 -72.2364 94.2484 GPRESSURE: 60120 118.716 120.846 6.47337 38.8575 208.389 86.744 14.1723 -67.8462 146.149 PRESSAVG: 60120 -64.3334 26.9531 116.872 -61.8035 94.404 31.4361 59.6267 -40.0106 -55.9458 GPRESSAVG: 60120 -64.8668 20.6964 108.451 -59.3302 93.1372 22.4216 59.1801 -37.4965 -54.4238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60120 CPU: 157.371, 0.00254964/step Wall: 157.371, 0.00254964/step, 0.000339952 hours remaining, 209.714844 MB of memory in use. ENERGY: 60120 393.2929 1140.8047 1687.5273 59.9823 -256115.4043 29067.3086 81.4529 0.0000 17879.2262 -205805.8093 155.0579 -223685.0355 -205748.1854 155.0316 122.8087 157.7513 534931.2227 -8.6251 -8.7178 PRESSURE: 60160 -123.087 8.57161 99.0537 45.8404 17.2694 53.1811 110.676 2.92332 -47.9558 GPRESSURE: 60160 -110.188 -45.2112 89.2002 69.5913 42.9287 21.0332 111.024 -67.6395 27.1627 PRESSAVG: 60160 68.9053 117.651 78.211 110.864 -4.46853 16.8784 83.5977 -42.4943 29.355 GPRESSAVG: 60160 61.9645 127.357 83.8952 105.483 -4.10184 17.3782 89.9026 -39.9163 35.5485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60160 CPU: 157.473, 0.00256123/step Wall: 157.473, 0.00256123/step, 0.000313039 hours remaining, 209.714844 MB of memory in use. ENERGY: 60160 371.3361 1108.7097 1694.7799 59.6403 -255857.6328 28787.0220 79.7211 0.0000 17960.7120 -205795.7116 155.7646 -223756.4237 -205744.1212 155.3238 -51.2579 -13.3655 535123.3890 31.2639 31.1371 LDB: ============= START OF LOAD BALANCING ============== 161.077 LDB: ============== END OF LOAD BALANCING =============== 161.077 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.079 PRESSURE: 60200 -135.273 51.1138 55.8124 180.333 -145.415 -19.7867 -32.8309 -23.651 -160.696 GPRESSURE: 60200 -105.6 2.43484 -28.8506 171.28 -97.5205 46.6952 -101.562 -56.8953 -139.181 PRESSAVG: 60200 -83.2165 -32.603 17.554 57.0154 36.5829 78.3273 -21.7368 52.5254 38.1754 GPRESSAVG: 60200 -80.2059 -36.8912 17.946 64.7569 34.6283 83.5031 -26.9633 49.1953 35.7583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60200 CPU: 157.577, 0.00260054/step Wall: 157.577, 0.00260054/step, 0.000288948 hours remaining, 207.792969 MB of memory in use. ENERGY: 60200 384.8445 1154.1984 1669.8951 55.9098 -255624.2094 28534.9838 79.0856 0.0000 18009.8954 -205735.3968 156.1912 -223745.2923 -205678.3397 155.2778 -147.1282 -114.1003 535664.7800 -2.8194 -3.2731 PRESSURE: 60240 -59.9302 20.1602 63.4768 124.703 107.288 -0.796933 19.8971 7.42492 -38.5843 GPRESSURE: 60240 -22.516 -2.72938 9.83713 100.301 137.914 -35.8938 26.1348 -45.0929 -2.11907 PRESSAVG: 60240 -14.5152 84.7311 26.015 202.888 -86.1965 -47.1119 -51.4584 -43.7023 56.5104 GPRESSAVG: 60240 -14.0864 79.0418 29.7019 204.702 -86.8377 -54.8405 -50.0971 -43.2775 56.4466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60240 CPU: 157.68, 0.00256996/step Wall: 157.68, 0.00256996/step, 0.000256996 hours remaining, 207.792969 MB of memory in use. ENERGY: 60240 374.1268 1170.4365 1668.5417 61.3711 -256092.5266 28969.5795 81.6641 0.0000 17994.7624 -205772.0446 156.0599 -223766.8069 -205717.4711 155.5845 2.9246 37.7598 534923.2856 -14.7338 -14.8258 PRESSURE: 60280 -252.386 6.5629 -48.1054 39.8405 -69.1626 -60.4736 -51.6332 -42.4177 -143.951 GPRESSURE: 60280 -203.52 32.1418 -57.8234 16.8701 -13.3077 -67.0937 -27.0722 -37.9221 -123.214 PRESSAVG: 60280 -63.4872 -23.0687 -18.3163 51.1726 27.1524 -26.3099 -35.0422 -7.79782 97.0445 GPRESSAVG: 60280 -63.4317 -10.6051 -19.4801 40.7184 30.4164 -35.0413 -31.4248 -3.42704 93.5635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60280 CPU: 157.783, 0.00256767/step Wall: 157.783, 0.00256767/step, 0.000228237 hours remaining, 207.792969 MB of memory in use. ENERGY: 60280 360.6624 1161.9458 1683.5042 62.0137 -255706.8983 28683.2940 84.7163 0.0000 17929.4126 -205741.3492 155.4932 -223670.7618 -205686.1398 155.4715 -155.1663 -113.3472 535600.2379 20.2366 20.1828 LDB: ============= START OF LOAD BALANCING ============== 161.336 LDB: Largest compute 5841 load 0.018214 is 15.4% of average load 0.118189 LDB: Average compute 0.001329 is 1.1% of average load 0.118189 LDB: TIME 161.339 LOAD: AVG 0.118189 MAX 0.162665 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.793 MB LDB: TIME 161.34 LOAD: AVG 0.118189 MAX 0.162665 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: TIME 161.34 LOAD: AVG 0.118189 MAX 0.162665 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: ============== END OF LOAD BALANCING =============== 161.341 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.346 PRESSURE: 60320 -195.084 -73.8135 -60.4596 -131.16 -11.5792 -14.3991 -51.1398 -49.254 140.978 GPRESSURE: 60320 -177.218 -19.8127 -73.0557 -167.434 21.7949 65.1156 -69.7339 -135.944 191.938 PRESSAVG: 60320 -216.282 70.873 13.6914 46.865 28.1699 -13.469 25.8881 -23.2114 140.674 GPRESSAVG: 60320 -211.927 58.4777 13.9427 50.4827 23.7717 -4.51345 28.5727 -27.768 141.29 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60320 CPU: 157.895, 0.0028098/step Wall: 157.895, 0.0028098/step, 0.00021854 hours remaining, 207.996094 MB of memory in use. ENERGY: 60320 369.9101 1175.0111 1688.2043 55.1276 -255826.4829 28853.6342 88.4307 0.0000 17884.3167 -205711.8483 155.1021 -223596.1650 -205659.5056 155.4937 -21.8951 12.1715 535697.4033 -15.8129 -15.6220 PRESSURE: 60360 16.8198 138.959 -17.7788 81.8491 -48.5238 -17.1612 -39.4297 -56.4925 40.5934 GPRESSURE: 60360 35.84 207.876 17.0512 83.0273 -21.8469 -52.5767 -86.0313 -35.7234 111.471 PRESSAVG: 60360 -112.3 59.6395 25.6242 1.81812 23.0431 30.2865 17.7185 -9.50334 68.2755 GPRESSAVG: 60360 -115.546 61.7603 23.0494 7.30575 23.0616 36.5336 11.674 -7.02056 70.036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60360 CPU: 157.997, 0.00255412/step Wall: 157.997, 0.00255412/step, 0.000170275 hours remaining, 207.996094 MB of memory in use. ENERGY: 60360 362.0005 1136.5092 1684.5955 61.2266 -255813.1374 28827.1805 83.7004 0.0000 17955.0474 -205702.8773 155.7155 -223657.9246 -205649.6527 155.5190 2.9631 41.8215 535016.7799 -6.9938 -7.4828 PRESSURE: 60400 -124.031 16.2022 -16.9657 34.756 -68.1968 123.811 -22.2253 90.0068 -105.652 GPRESSURE: 60400 -94.5757 65.1865 -23.0434 -5.55186 -32.5038 61.6539 -24.9847 75.8793 -71.1948 PRESSAVG: 60400 -60.9628 90.5838 43.6691 73.2384 -30.086 -27.2336 25.6994 -67.7485 98.9064 GPRESSAVG: 60400 -58.7807 91.796 51.2276 68.9531 -27.4016 -31.6735 22.992 -65.2785 93.6836 TIMING: 60400 CPU: 158.099, 0.00255121/step Wall: 158.099, 0.00255121/step, 0.000141734 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: 60400 359.8552 1148.6572 1680.7077 58.0453 -255593.7600 28635.0107 79.0348 0.0000 17916.9531 -205715.4959 155.3851 -223632.4491 -205661.1747 155.7212 -99.2933 -66.0914 534821.9744 2.6192 2.5004 PRESSURE: 60440 -24.42 117.329 -89.2172 137.111 31.5778 -12.9383 -51.9144 5.03027 59.8817 GPRESSURE: 60440 4.05034 79.3652 -46.5182 141.728 74.3638 9.1883 -68.5392 60.3614 92.8319 PRESSAVG: 60440 -5.97081 82.6719 -33.5083 101.29 23.7277 37.1802 -10.8338 28.7732 74.9204 GPRESSAVG: 60440 -7.39221 91.1482 -37.0566 101.28 21.8032 37.6033 -10.2901 26.6274 77.9827 TIMING: 60440 CPU: 158.202, 0.00255886/step Wall: 158.202, 0.00255886/step, 0.000113727 hours remaining, 207.996094 MB of memory in use. ENERGY: 60440 360.7209 1178.9466 1687.7087 60.2708 -255818.7034 28740.7916 78.9872 0.0000 18009.8908 -205701.3867 156.1911 -223711.2775 -205646.3609 155.4792 22.3465 57.0820 534636.7488 30.8924 30.7979 PRESSURE: 60480 -49.3884 46.5259 -32.6229 45.6264 -117.091 -124.486 10.924 -82.5536 -194.572 GPRESSURE: 60480 8.6202 20.7466 -86.3856 -27.9041 -86.5996 -101.801 49.6834 5.08065 -163.277 PRESSAVG: 60480 -67.6821 63.3933 -24.9564 77.6586 -45.9275 -23.9739 16.2002 8.52831 115.116 GPRESSAVG: 60480 -68.5415 61.1623 -30.0332 78.9668 -46.6417 -24.7089 24.2175 8.82379 117.158 TIMING: 60480 CPU: 158.304, 0.00256263/step Wall: 158.304, 0.00256263/step, 8.54211e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 60480 367.6030 1128.4846 1683.5639 66.7245 -255565.2761 28569.2996 74.1199 0.0000 17995.5675 -205679.9131 156.0669 -223675.4806 -205624.6497 156.2213 -120.3506 -80.4187 534910.1006 0.5021 0.6581 PRESSURE: 60520 101.721 49.5185 67.8192 40.1078 -252.625 -248.843 93.7983 -203.287 -136.374 GPRESSURE: 60520 119.751 96.3767 -7.23847 22.2238 -222.909 -258.528 153.255 -229.417 -67.2203 PRESSAVG: 60520 69.3096 33.8866 23.9084 26.056 -116.282 -75.638 63.5122 -28.0986 42.6843 GPRESSAVG: 60520 70.9906 32.4609 24.837 22.7327 -115.977 -78.3667 58.5765 -23.0513 41.6422 TIMING: 60520 CPU: 158.406, 0.00255305/step Wall: 158.406, 0.00255305/step, 5.67345e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 60520 368.9934 1152.0794 1684.2516 54.3170 -255529.7116 28540.8009 81.9731 0.0000 18017.6114 -205629.6847 156.2581 -223647.2960 -205576.0782 155.6334 -95.7596 -56.7926 534939.9822 -1.4294 -1.1146 PRESSURE: 60560 22.4251 113.065 54.6334 103.47 -124.25 2.13009 18.912 50.5829 264.657 GPRESSURE: 60560 57.8626 119.17 15.1709 97.9118 -108.134 -86.1953 54.6533 121.345 321.653 PRESSAVG: 60560 168.444 38.0517 74.9795 22.9788 -77.2726 -211.397 77.6675 -166.271 25.3686 GPRESSAVG: 60560 167.123 35.4564 74.2002 31.7857 -80.4588 -211.199 79.6644 -174.552 29.5074 TIMING: 60560 CPU: 158.509, 0.00255892/step Wall: 158.509, 0.00255891/step, 2.84324e-05 hours remaining, 207.996094 MB of memory in use. ENERGY: 60560 374.4226 1139.0459 1689.6711 50.7575 -255821.2988 28879.0621 78.0534 0.0000 17991.5741 -205618.7122 156.0323 -223610.2863 -205560.8917 155.8934 54.2773 90.4605 534348.2309 38.8465 38.7239 PRESSURE: 60600 -180.818 24.9265 -8.70683 2.00365 -235.8 -3.72291 -108.934 -25.5305 -70.5576 GPRESSURE: 60600 -180.987 26.0817 -64.0345 -57.4098 -182.891 53.2622 -78.1758 -8.17882 -25.6389 PRESSAVG: 60600 -100.016 63.9751 33.603 54.5865 -8.82223 -18.2877 -40.6174 -2.39856 113.783 GPRESSAVG: 60600 -100.09 61.0491 30.3399 49.0115 -3.77646 -18.2375 -40.827 5.28102 108.283 TIMING: 60600 CPU: 158.61, 0.00253561/step Wall: 158.61, 0.00253561/step, 0 hours remaining, 207.996094 MB of memory in use. ENERGY: 60600 368.2105 1109.9095 1700.0185 55.3792 -255433.6379 28540.2174 79.0007 0.0000 17982.4257 -205598.4764 155.9529 -223580.9020 -205545.3961 156.2271 -162.3919 -129.8387 535246.1218 1.6485 1.4721 TCL: Setting parameter langevintemp to 160 TCL: Setting parameter langevinpistontemp to 160 TCL: Running for 600 steps PRESSURE: 60600 -182.103 24.7742 -7.92477 1.85181 -239.692 -4.61856 -108.153 -26.426 -71.4601 GPRESSURE: 60600 -181.127 26.0606 -64.0266 -57.4305 -183.154 53.2568 -78.1682 -8.18408 -26.2288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 60600 368.2105 1109.9095 1700.0185 55.3792 -255433.6389 28540.2174 79.0007 0.0000 17981.8761 -205599.0271 155.9482 -223580.9032 -205542.7750 155.9482 -164.4185 -130.1697 535246.1218 -164.4185 -130.1697 PRESSURE: 60640 160.216 92.114 86.8444 56.943 183.503 150.731 18.8766 82.6122 54.5528 GPRESSURE: 60640 225.835 51.6685 194.191 135.3 250.934 155.572 -12.6391 68.1345 26.7863 PRESSAVG: 60640 26.5317 44.3149 101.195 8.78941 -8.16718 20.1294 9.72087 -25.1046 34.8879 GPRESSAVG: 60640 25.3216 43.2829 108.053 13.0848 -8.63629 23.7935 1.9903 -37.8335 37.4874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60640 CPU: 158.718, 0.00255168/step Wall: 158.718, 0.00255168/step, 0.000396928 hours remaining, 207.996094 MB of memory in use. ENERGY: 60640 379.4787 1121.9215 1683.8455 60.8032 -255839.5102 29012.3371 79.9364 0.0000 17962.2574 -205538.9305 155.7780 -223501.1879 -205485.9502 156.0039 132.7573 167.8520 534521.6277 17.7508 18.0576 PRESSURE: 60680 -28.4557 -59.9734 -144.938 -54.7243 67.2531 -15.0828 -151.787 -97.7216 94.2048 GPRESSURE: 60680 -10.3122 -48.5966 -168.232 -170.321 128.96 -66.0937 -195.262 -19.1584 111.87 PRESSAVG: 60680 -59.958 75.1409 -10.2539 57.0148 -2.27718 36.3943 -50.317 -44.7408 72.0823 GPRESSAVG: 60680 -53.5572 76.4377 -11.5318 50.5007 -2.09637 32.6537 -47.2089 -33.7387 65.1664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60680 CPU: 158.82, 0.00254939/step Wall: 158.82, 0.00254939/step, 0.000368245 hours remaining, 207.996094 MB of memory in use. ENERGY: 60680 363.8087 1162.4415 1694.3384 72.5266 -255931.5453 28950.7094 77.5774 0.0000 18098.8745 -205511.2687 156.9628 -223610.1432 -205457.1576 156.3628 44.3341 76.8393 534924.8240 3.2824 3.1709 PRESSURE: 60720 -134.382 -1.37223 -24.3977 -15.397 -88.8567 69.1466 33.5865 12.5306 -214.48 GPRESSURE: 60720 -90.3137 8.78018 88.3338 -9.92881 -62.0629 63.9002 -1.89784 -55.0635 -173.133 PRESSAVG: 60720 -25.3655 -45.4391 42.8904 -43.0015 16.4935 23.1071 73.2308 -47.9253 -6.46432 GPRESSAVG: 60720 -27.2436 -42.7322 37.2789 -43.9846 15.342 25.73 67.4323 -52.7487 -3.02567 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60720 CPU: 158.922, 0.00255623/step Wall: 158.922, 0.00255623/step, 0.000340831 hours remaining, 207.996094 MB of memory in use. ENERGY: 60720 366.3490 1144.8073 1687.3540 53.1594 -255527.2801 28631.3902 79.9810 0.0000 18063.1704 -205501.0689 156.6532 -223564.2393 -205444.2258 156.3984 -145.9063 -108.5033 535252.5389 -5.1121 -4.9758 PRESSURE: 60760 50.9436 -45.8881 168.255 -103.182 189.422 57.1077 234.901 60.0192 83.8179 GPRESSURE: 60760 72.6097 -67.4178 180.617 -84.5319 225.253 10.439 190.226 103.691 133.659 PRESSAVG: 60760 -98.7015 74.137 -10.5909 38.3606 53.2954 18.3199 57.769 -1.94903 109.79 GPRESSAVG: 60760 -98.6993 73.9572 -3.45497 37.1952 52.4065 20.5951 61.0004 -1.31336 110.613 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60760 CPU: 159.024, 0.00254607/step Wall: 159.024, 0.00254607/step, 0.000311186 hours remaining, 208.140625 MB of memory in use. ENERGY: 60760 382.2059 1170.9628 1678.4394 55.0134 -255866.6749 28999.6112 85.4170 0.0000 18075.0720 -205419.9532 156.7564 -223495.0253 -205362.6466 156.6789 108.0611 143.8406 534553.1089 21.4613 21.4400 PRESSURE: 60800 -256.575 54.4951 41.5657 -21.8182 -140.967 -38.9657 40.5886 -12.0993 -46.3964 GPRESSURE: 60800 -216.287 35.8368 24.9205 -25.5202 -119.102 -19.1838 69.2773 -9.47438 1.13639 PRESSAVG: 60800 -81.4414 87.9582 65.7216 15.269 10.424 8.72706 101.713 23.592 48.3184 GPRESSAVG: 60800 -82.4421 81.2213 64.8323 20.6994 13.763 6.07073 107.481 23.0285 46.9598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60800 CPU: 159.126, 0.00254525/step Wall: 159.126, 0.00254525/step, 0.000282806 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: 60800 388.8307 1151.2421 1676.9630 64.5379 -255353.6584 28593.2500 80.9600 0.0000 17976.4961 -205421.3786 155.9015 -223397.8747 -205363.6323 156.8059 -147.9793 -111.4175 535338.8787 -7.5663 -7.2397 PRESSURE: 60840 -241.708 43.5709 15.8571 -14.7855 45.6144 37.1637 17.743 26.7685 -16.9763 GPRESSURE: 60840 -173.575 8.69832 21.7831 -25.8268 11.8477 66.735 -0.48981 12.9437 61.212 PRESSAVG: 60840 -136.846 55.6207 -67.0018 -12.5246 23.9156 146.247 -75.6835 155.718 52.8636 GPRESSAVG: 60840 -136.202 67.1456 -69.6095 -16.4427 20.1156 143.25 -80.6089 159.433 55.4012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60840 CPU: 159.228, 0.00254832/step Wall: 159.228, 0.00254832/step, 0.000254832 hours remaining, 208.140625 MB of memory in use. ENERGY: 60840 370.5204 1158.8161 1692.4119 58.2741 -255340.5051 28523.0888 69.8644 0.0000 18065.6230 -205401.9063 156.6745 -223467.5293 -205349.3950 156.9459 -71.0232 -33.5049 535247.9396 -20.0221 -20.2285 PRESSURE: 60880 62.976 -133.907 -118.538 -133.032 -241.349 171.755 -105.18 140.475 -73.3812 GPRESSURE: 60880 40.7512 -79.5161 -75.1798 -167.62 -156.026 193.769 -123.145 104.228 -26.0571 PRESSAVG: 60880 61.9813 57.8931 -93.7423 25.2322 -55.7236 27.0019 -79.1069 2.9996 105.057 GPRESSAVG: 60880 64.7839 53.7268 -96.4652 26.9426 -56.2193 26.9671 -74.8037 -4.29313 104.133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60880 CPU: 159.33, 0.00254712/step Wall: 159.33, 0.00254712/step, 0.000226411 hours remaining, 208.140625 MB of memory in use. ENERGY: 60880 370.8291 1145.0575 1689.6313 55.5028 -255469.0282 28547.2403 75.7400 0.0000 18148.4121 -205436.6151 157.3924 -223585.0272 -205377.4585 156.6490 -83.9182 -47.1106 535278.3053 37.1051 37.5659 PRESSURE: 60920 -141.269 64.3323 -42.9295 102.048 92.1265 76.946 -55.4918 43.8226 133.738 GPRESSURE: 60920 -126.141 79.3627 -74.258 50.5941 162.077 11.5401 -60.4808 47.3218 162.44 PRESSAVG: 60920 -6.00674 0.0891652 8.55491 14.988 -37.2363 37.1656 13.8489 5.00915 39.6702 GPRESSAVG: 60920 -10.902 -0.131808 6.42732 13.3219 -33.4686 31.5308 14.6326 12.1885 39.0357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60920 CPU: 159.431, 0.00254328/step Wall: 159.431, 0.00254328/step, 0.00019781 hours remaining, 208.140625 MB of memory in use. ENERGY: 60920 398.5237 1140.7584 1690.0443 55.3504 -255671.0616 28833.1405 78.9734 0.0000 18061.1083 -205413.1625 156.6353 -223474.2708 -205357.7556 156.7580 28.1986 66.1254 534874.8149 -1.1909 -1.7783 PRESSURE: 60960 -22.6055 147.301 -8.9771 201.784 3.34724 9.34335 -61.2715 -25.9457 -108.05 GPRESSURE: 60960 -12.3596 159.249 -27.0944 196.34 38.8168 -27.4957 -62.9576 -20.3984 -40.1019 PRESSAVG: 60960 -30.5997 19.9974 -24.9377 78.2536 95.7037 -9.77218 -63.4392 -44.9805 -121.961 GPRESSAVG: 60960 -30.4013 21.5657 -19.6154 83.0837 96.8822 -5.87352 -56.5584 -47.5261 -123.13 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60960 CPU: 159.533, 0.00255369/step Wall: 159.533, 0.00255369/step, 0.000170246 hours remaining, 208.140625 MB of memory in use. ENERGY: 60960 369.2747 1143.5545 1688.7283 52.7456 -255528.3915 28746.7088 82.7983 0.0000 18052.5010 -205392.0803 156.5607 -223444.5813 -205339.7098 156.5195 -42.4361 -4.5483 534814.7566 -18.9524 -18.8830 PRESSURE: 61000 -165.25 82.5893 69.0742 41.0982 6.04047 -35.0349 -24.039 -58.7713 -141.895 GPRESSURE: 61000 -100.063 84.9474 144.669 -4.35792 69.1062 58.4747 -90.666 -144.574 -161.145 PRESSAVG: 61000 -88.4257 38.4193 -36.8567 53.5167 69.8949 47.3934 -98.7835 19.8739 42.9085 GPRESSAVG: 61000 -90.2828 37.2589 -30.6837 52.3658 69.2199 48.2454 -111.348 17.7868 44.4579 TIMING: 61000 CPU: 159.637, 0.00258302/step Wall: 159.637, 0.00258302/step, 0.000143501 hours remaining, 208.140625 MB of memory in use. ENERGY: 61000 384.7586 1167.0541 1677.6500 55.4222 -255308.8293 28577.3984 79.7838 0.0000 17970.6095 -205396.1526 155.8504 -223366.7621 -205338.9471 156.4888 -100.3681 -64.0341 535244.7506 8.1259 7.7983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61040 5.61369 94.9619 -24.0127 -55.5313 -186.064 -105.659 -91.1553 -132.392 -141.366 GPRESSURE: 61040 71.0616 73.9653 -53.6182 -17.5655 -169.858 -31.6037 -11.6696 -282.564 -109.261 PRESSAVG: 61040 50.1498 66.9421 32.2516 -33.8769 -28.0604 6.64695 -62.6897 -17.6978 -38.3092 GPRESSAVG: 61040 51.8714 63.4797 29.7501 -29.9482 -29.3646 5.09185 -59.3024 -19.7324 -39.905 TIMING: 61040 CPU: 159.756, 0.00296931/step Wall: 159.756, 0.00296931/step, 0.000131969 hours remaining, 208.140625 MB of memory in use. ENERGY: 61040 388.6345 1130.9804 1680.6838 57.1006 -255178.5845 28491.5050 84.1681 0.0000 17980.1658 -205365.3462 155.9333 -223345.5121 -205312.7524 156.4124 -107.2722 -69.3523 535287.4281 -5.4066 -5.7994 PRESSURE: 61080 -88.905 72.0325 -3.22511 -65.8476 -104.448 -87.2587 -62.576 -141.789 -55.7339 GPRESSURE: 61080 -48.0868 80.7263 55.3277 -70.3114 -72.8535 -35.73 -82.2831 -180.66 -26.2384 PRESSAVG: 61080 68.4694 33.1649 -63.4725 -122.216 -47.8119 -87.2476 -124.825 -129.005 -84.3518 GPRESSAVG: 61080 66.5545 35.5644 -70.339 -123.564 -44.6225 -79.8114 -121.521 -124.167 -84.7017 TIMING: 61080 CPU: 159.857, 0.00254074/step Wall: 159.857, 0.00254074/step, 8.46914e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 61080 393.6221 1153.0753 1682.3781 58.3763 -255372.2503 28594.3792 76.5694 0.0000 18031.3863 -205382.4635 156.3775 -223413.8499 -205328.5571 156.5210 -83.0291 -49.0596 535230.1338 -21.2314 -20.9232 PRESSURE: 61120 -282.352 -60.8265 -137.06 -137.834 -287.944 -85.3217 -178.053 -136.905 -204.082 GPRESSURE: 61120 -248.964 -65.0259 -53.3373 -134.315 -243.183 -91.2602 -228.881 -115.369 -177.427 PRESSAVG: 61120 35.7669 79.065 -29.4862 -31.8354 -79.4072 -44.5507 -72.7084 -97.4513 75.0445 GPRESSAVG: 61120 37.6052 81.6481 -21.5261 -37.6878 -82.3574 -43.0349 -74.0906 -107.947 76.6864 TIMING: 61120 CPU: 159.96, 0.00256314/step Wall: 159.96, 0.00256314/step, 5.69586e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 61120 388.2752 1143.4828 1675.4650 59.3567 -255205.5661 28403.4272 78.0058 0.0000 18105.5120 -205352.0414 157.0204 -223457.5534 -205296.2122 156.8936 -258.1262 -223.1911 535837.5573 10.4681 10.6447 PRESSURE: 61160 37.1144 153.627 -62.5306 152.173 248.127 -92.0916 -116.044 -203.183 6.38981 GPRESSURE: 61160 99.6846 95.6291 -147.233 186.947 274.57 -132.312 -75.3445 -92.4531 26.2623 PRESSAVG: 61160 20.27 21.7968 -14.5119 -15.9267 -7.44294 -68.5999 -59.9464 -148.693 -45.7394 GPRESSAVG: 61160 18.9049 16.0491 -10.899 -9.14432 -3.40066 -75.9679 -63.6017 -139.237 -47.5619 TIMING: 61160 CPU: 160.062, 0.00255294/step Wall: 160.062, 0.00255294/step, 2.8366e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 61160 370.8740 1155.9107 1671.6899 54.0676 -255738.6224 28929.9186 79.9727 0.0000 18152.0958 -205324.0930 157.4244 -223476.1888 -205272.0982 157.1439 97.2103 133.5055 534742.6706 -10.9708 -10.6859 PRESSURE: 61200 33.1793 -29.787 8.59177 -17.6228 43.1871 146.361 -20.7921 49.4633 32.2953 GPRESSURE: 61200 63.1063 -42.8866 -44.229 -42.1403 81.928 167.842 -60.3181 63.71 70.3942 PRESSAVG: 61200 -27.4967 25.2961 -65.3343 31.2454 2.16147 -24.0904 -121.155 -131.556 19.9204 GPRESSAVG: 61200 -25.7778 28.3543 -74.7894 25.4216 0.794433 -26.2706 -118.502 -127.736 18.9493 TIMING: 61200 CPU: 160.164, 0.00254542/step Wall: 160.164, 0.00254541/step, 0 hours remaining, 208.339844 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: 61200 361.2834 1168.1921 1683.0998 58.2183 -255586.5117 28693.9559 80.9703 0.0000 18215.7159 -205325.0762 157.9761 -223540.7920 -205268.2943 157.4002 36.2206 71.8095 534847.1197 -1.8049 -2.0114 TCL: Setting parameter langevintemp to 161 TCL: Setting parameter langevinpistontemp to 161 TCL: Running for 600 steps PRESSURE: 61200 29.6718 -29.8348 7.3332 -17.6706 44.4253 146.669 -22.0504 49.7709 36.6517 GPRESSURE: 61200 63.0218 -42.8068 -44.5664 -42.0605 82.7931 167.641 -60.6553 63.5088 70.289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61200 361.2834 1168.1921 1683.0998 58.2183 -255586.5103 28693.9559 80.9703 0.0000 18215.1613 -205325.6292 157.9713 -223540.7905 -205271.1570 157.9713 36.9163 72.0346 534847.1197 36.9163 72.0346 PRESSURE: 61240 216.86 -0.937305 -28.5717 37.6162 17.6242 -92.8449 -30.4637 -139.094 -45.1125 GPRESSURE: 61240 259.742 -5.04269 -16.9382 71.0411 49.8555 -78.9659 10.8044 -141.937 -16.2388 PRESSAVG: 61240 -14.9103 48.0643 25.4032 73.6553 17.5932 36.065 12.4234 -33.8361 97.4694 GPRESSAVG: 61240 -12.8883 47.4476 24.2438 76.503 15.738 35.4498 15.9195 -32.9689 97.98 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61240 CPU: 160.272, 0.00255773/step Wall: 160.272, 0.00255773/step, 0.000397869 hours remaining, 208.339844 MB of memory in use. ENERGY: 61240 361.2316 1142.2066 1684.3106 58.7407 -255609.6402 28751.3014 78.1955 0.0000 18216.8206 -205316.8332 157.9857 -223533.6538 -205261.7689 157.2639 63.1239 97.7862 534717.2519 33.3841 33.6099 PRESSURE: 61280 -50.916 135.917 44.1347 141.124 -29.8431 -11.833 39.9127 -3.94494 154.651 GPRESSURE: 61280 -46.3287 129.032 2.38774 194.29 -13.3708 -88.2441 68.2851 6.01578 233.491 PRESSAVG: 61280 21.1 39.7521 -8.30598 60.4276 -96.609 -102.61 -15.2732 -121.509 -53.9899 GPRESSAVG: 61280 18.9481 46.5798 -6.94741 60.3722 -97.0352 -90.4223 -19.7337 -130.071 -50.8166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61280 CPU: 160.373, 0.00254578/step Wall: 160.373, 0.00254579/step, 0.000367725 hours remaining, 208.339844 MB of memory in use. ENERGY: 61280 375.3076 1126.0634 1681.4225 56.0283 -255580.9566 28815.0414 73.8854 0.0000 18147.7928 -205305.4152 157.3871 -223453.2081 -205247.8387 157.1798 24.6307 57.9304 534809.2804 -43.1663 -42.9679 PRESSURE: 61320 -58.9177 105.729 10.5991 59.765 -238.524 -206.61 4.45212 -150.581 -46.9984 GPRESSURE: 61320 20.2369 92.2225 -13.2751 29.4038 -221.07 -158.047 -32.5725 -176.94 -26.7568 PRESSAVG: 61320 77.2038 66.5074 10.447 44.0946 -138.773 -34.6609 10.1207 -5.49145 21.4699 GPRESSAVG: 61320 77.4853 65.125 20.0352 45.0599 -138.936 -46.8485 1.02932 -1.41926 22.1147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61320 CPU: 160.475, 0.00254433/step Wall: 160.475, 0.00254433/step, 0.000339244 hours remaining, 208.339844 MB of memory in use. ENERGY: 61320 392.5706 1159.6014 1677.4361 54.9463 -255468.5875 28530.2805 73.0059 0.0000 18270.1141 -205310.6325 158.4479 -223580.7466 -205254.3068 157.3265 -114.8133 -75.8634 535041.0737 -13.3666 -13.1121 PRESSURE: 61360 -180.225 101.882 2.63376 75.7727 -161.601 -105.513 29.2485 -24.2702 -111.507 GPRESSURE: 61360 -132.198 76.4341 74.425 140.002 -158.91 -118.874 -37.0554 4.62537 -47.8958 PRESSAVG: 61360 88.1227 52.6104 -24.4286 9.265 -0.259717 -90.8074 -14.178 -15.4251 30.3006 GPRESSAVG: 61360 87.5402 49.2313 -29.7868 14.8524 0.25393 -87.0606 -4.41356 -14.3503 30.1084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61360 CPU: 160.576, 0.00253187/step Wall: 160.576, 0.00253187/step, 0.000309451 hours remaining, 208.339844 MB of memory in use. ENERGY: 61360 386.1964 1159.3590 1672.5179 59.7415 -255116.5682 28343.5429 77.4266 0.0000 18046.7678 -205371.0161 156.5109 -223417.7839 -205311.5347 157.0070 -151.1110 -113.0012 534583.4412 39.3878 39.3008 PRESSURE: 61400 245.287 -46.6537 -32.1601 -34.0346 -176.111 -65.6595 -60.1245 -25.7311 -214.122 GPRESSURE: 61400 237.606 -59.5974 52.7902 -24.0407 -112.051 -49.3377 -154.762 -15.2688 -157.081 PRESSAVG: 61400 210.559 44.7209 -96.1666 38.9474 -108.978 -165.189 -87.2556 -102.59 -38.5582 GPRESSAVG: 61400 209.534 40.7533 -93.0785 35.3172 -105.964 -162.234 -91.0566 -101.117 -41.4432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61400 CPU: 160.678, 0.0025412/step Wall: 160.678, 0.0025412/step, 0.000282355 hours remaining, 208.339844 MB of memory in use. ENERGY: 61400 377.4860 1138.6731 1674.1075 54.5216 -255276.9474 28519.2388 73.8505 0.0000 18100.8586 -205338.2113 156.9800 -223439.0699 -205280.1647 156.9100 -48.3154 -10.5085 534565.6994 21.0075 20.7090 PRESSURE: 61440 159.3 37.004 7.01205 86.0638 61.1618 -23.0939 -25.9357 -40.1272 -20.3933 GPRESSURE: 61440 200.314 -34.1098 -12.2908 122.522 72.0267 -77.4813 -62.7295 -52.0826 33.1628 PRESSAVG: 61440 13.9519 -17.9342 42.6372 6.29926 -19.467 -29.5768 7.65846 -15.0583 -33.0543 GPRESSAVG: 61440 14.5786 -17.2642 30.3007 5.52824 -20.2149 -34.565 12.314 -17.718 -33.2621 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61440 CPU: 160.78, 0.00253935/step Wall: 160.78, 0.00253935/step, 0.000253935 hours remaining, 208.339844 MB of memory in use. ENERGY: 61440 365.1800 1122.5901 1668.5047 63.0569 -255535.6088 28786.5353 73.5826 0.0000 18156.8221 -205299.3371 157.4654 -223456.1591 -205242.0646 157.2637 66.6896 101.8344 534271.8954 -12.8564 -12.9662 PRESSURE: 61480 -110.626 138.027 -77.6637 203.955 -152.099 37.3065 -85.6315 -10.4256 106.758 GPRESSURE: 61480 -72.883 114.358 7.94585 105.091 -87.6091 -25.7935 -158.434 73.6188 119.89 PRESSAVG: 61480 95.2004 24.46 -23.3044 92.9564 -66.9671 77.4802 -48.2215 37.3811 14.1795 GPRESSAVG: 61480 93.1196 26.5507 -20.7892 89.0186 -67.2363 80.8757 -51.2266 29.5745 16.7858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61480 CPU: 160.882, 0.00254865/step Wall: 160.882, 0.00254865/step, 0.000226547 hours remaining, 208.339844 MB of memory in use. ENERGY: 61480 383.4740 1155.9583 1680.1270 57.5432 -255168.2420 28487.4358 78.5285 0.0000 18085.3327 -205239.8425 156.8454 -223325.1752 -205184.2938 157.0669 -51.9889 -13.5341 534817.5672 14.1376 14.2230 PRESSURE: 61520 32.9022 43.8495 7.19814 10.8523 -350.852 51.2284 10.4398 -48.3937 -320.771 GPRESSURE: 61520 64.7314 81.5845 -20.4613 -29.5308 -332.149 50.74 13.8502 -80.4953 -272.45 PRESSAVG: 61520 162.959 -17.2797 -44.2513 -5.69288 -122.626 71.5116 -37.1848 -1.47158 30.5531 GPRESSAVG: 61520 159.883 -17.8427 -37.135 -2.31189 -122.579 69.7168 -35.9798 12.4542 32.8374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61520 CPU: 160.983, 0.00254515/step Wall: 160.983, 0.00254516/step, 0.000197957 hours remaining, 208.339844 MB of memory in use. ENERGY: 61520 383.6673 1128.8804 1690.8623 58.0183 -254955.9184 28305.0170 75.0650 0.0000 18115.9704 -205198.4376 157.1111 -223314.4080 -205145.8386 157.2379 -212.9072 -179.9557 534804.9447 23.6286 23.3805 PRESSURE: 61560 294.595 -44.6624 105.19 -71.4025 59.2616 -49.8017 118.853 -117.65 116.992 GPRESSURE: 61560 297.175 -58.4847 110.783 -116.209 124.254 -55.8528 71.5275 -120.766 159.245 PRESSAVG: 61560 81.24 96.6982 13.798 60.0275 -159.348 34.1171 23.923 -58.2685 19.7815 GPRESSAVG: 61560 83.0442 98.9688 14.7567 63.4909 -161.964 34.9131 20.4416 -62.3322 20.9457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61560 CPU: 161.085, 0.00253225/step Wall: 161.085, 0.00253225/step, 0.000168817 hours remaining, 208.339844 MB of memory in use. ENERGY: 61560 396.5906 1121.6821 1707.6070 63.1862 -255610.0962 28919.7279 81.3862 0.0000 18149.7938 -205170.1225 157.4044 -223319.9163 -205117.9656 157.6482 156.9496 193.5578 533811.0984 -19.4423 -19.3247 PRESSURE: 61600 -349.646 26.8085 -114.579 -19.4912 -179.792 15.7646 -177.754 5.02451 -90.8534 GPRESSURE: 61600 -307.555 11.6796 -102.5 12.5724 -118.483 102.378 -147.403 -41.0317 -87.0547 PRESSAVG: 61600 -75.5654 32.4446 -12.6344 16.0791 47.1923 -61.7873 -41.6096 -96.8571 32.7023 GPRESSAVG: 61600 -73.498 31.7968 -12.1506 4.80205 51.9819 -54.6483 -36.6305 -107.029 25.9971 TIMING: 61600 CPU: 161.186, 0.0025335/step Wall: 161.186, 0.0025335/step, 0.00014075 hours remaining, 208.339844 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: 61600 374.3471 1170.9285 1688.3877 63.1189 -254991.4015 28309.4464 81.5239 0.0000 18163.5775 -205140.0715 157.5240 -223303.6491 -205087.2564 157.6624 -206.7637 -171.0308 535082.6110 1.4431 1.4937 PRESSURE: 61640 178.645 -28.43 -22.3201 -123.803 152.944 -110.089 -28.8709 -104.434 3.90648 GPRESSURE: 61640 213.506 1.99465 7.44598 -126.129 126.132 -23.983 -112.819 -199.01 97.5091 PRESSAVG: 61640 11.5337 -81.1415 -28.7524 -160.633 -61.2985 -78.9167 -65.9973 -79.1799 37.1588 GPRESSAVG: 61640 13.7823 -84.1162 -32.6263 -148.568 -64.91 -81.3234 -63.2569 -74.4957 39.3707 TIMING: 61640 CPU: 161.288, 0.00254745/step Wall: 161.288, 0.00254745/step, 0.00011322 hours remaining, 208.339844 MB of memory in use. ENERGY: 61640 369.8332 1138.5989 1677.6045 57.5577 -255202.1517 28612.9425 76.3856 0.0000 18069.4044 -205199.8247 156.7072 -223269.2292 -205146.3496 157.3202 111.8319 145.7157 534328.4123 -4.2020 -3.9190 PRESSURE: 61680 99.5152 -77.9862 61.933 -189.018 116.01 -43.0262 119.621 8.92329 305.409 GPRESSURE: 61680 127.132 -72.6359 39.3444 -127.093 158.706 -25.3288 100.914 -1.52044 340.776 PRESSAVG: 61680 -19.3394 12.1953 -39.6452 -86.532 -17.9784 -45.8805 -0.688478 -18.1329 72.0875 GPRESSAVG: 61680 -26.5015 10.3283 -33.186 -84.4993 -12.5327 -47.6892 -6.87739 -18.998 73.1578 TIMING: 61680 CPU: 161.39, 0.00255946/step Wall: 161.39, 0.00255946/step, 8.53153e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 61680 370.7291 1159.4785 1692.7691 60.2070 -255596.6720 28883.1617 79.4042 0.0000 18160.5888 -205190.3335 157.4980 -223350.9223 -205133.6645 157.1580 173.6446 208.8714 534200.6556 11.5899 11.3745 PRESSURE: 61720 -87.0433 151.978 -46.6602 69.7746 -150.669 0.742732 -0.693508 45.0086 -115.833 GPRESSURE: 61720 -74.1838 58.6673 -63.1913 127.612 -107.292 -35.7981 38.5048 -12.7983 -74.9277 PRESSAVG: 61720 -7.54154 -19.2809 56.7944 -119.561 -54.356 -40.5591 100.793 15.8492 31.2165 GPRESSAVG: 61720 -3.8466 -19.6806 57.1555 -116.351 -58.8544 -46.6591 99.2761 22.463 31.9213 TIMING: 61720 CPU: 161.492, 0.00255048/step Wall: 161.492, 0.00255048/step, 5.66773e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 61720 384.8216 1131.6188 1672.2085 62.8354 -255013.3325 28445.6401 78.9236 0.0000 18056.7606 -205180.5238 156.5976 -223237.2844 -205125.9242 157.2705 -117.8483 -85.4677 535572.6678 -10.2270 -10.2599 PRESSURE: 61760 184.905 -27.2007 82.2479 8.57685 -120.762 -35.6712 99.4019 -69.4023 -49.6422 GPRESSURE: 61760 215.646 25.5404 12.4077 -23.6373 -50.3713 25.8666 78.2807 -69.6656 -44.5516 PRESSAVG: 61760 71.7524 33.2173 35.4029 12.7165 -22.6615 -1.09033 76.6828 -0.210931 -75.9961 GPRESSAVG: 61760 71.076 36.4727 26.4641 8.79603 -20.8884 2.34514 82.8639 -6.39614 -76.909 TIMING: 61760 CPU: 161.594, 0.00255134/step Wall: 161.594, 0.00255134/step, 2.83483e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 61760 376.9376 1129.8856 1684.3410 60.2495 -255358.8957 28642.7294 80.6492 0.0000 18217.8133 -205166.2902 157.9943 -223384.1035 -205111.0956 157.6995 4.8337 40.2412 535105.5041 -8.9684 -8.9071 PRESSURE: 61800 228.291 48.9207 143.501 162.386 -77.4945 -217.738 118.649 -261.224 65.2356 GPRESSURE: 61800 237.511 17.7021 149.237 135.506 -18.5891 -267.635 175.002 -239.504 98.6252 PRESSAVG: 61800 50.2791 40.1395 55.9779 121.058 -91.6605 -35.1528 51.2721 -83.6688 -10.3873 GPRESSAVG: 61800 52.8575 43.8575 58.3142 114.621 -92.4973 -35.4912 52.788 -72.7932 -12.0163 TIMING: 61800 CPU: 161.696, 0.00254051/step Wall: 161.696, 0.00254051/step, 0 hours remaining, 208.339844 MB of memory in use. ENERGY: 61800 377.9116 1182.0572 1674.2242 52.9531 -255422.6220 28737.8957 82.7691 0.0000 18164.9596 -205149.8516 157.5359 -223314.8112 -205092.8683 157.7558 72.0108 105.8491 534606.3875 -17.2562 -17.2187 TCL: Setting parameter langevintemp to 162 TCL: Setting parameter langevinpistontemp to 162 TCL: Running for 600 steps PRESSURE: 61800 227.957 47.0026 143.981 160.469 -77.4355 -217.731 119.128 -261.217 65.057 GPRESSURE: 61800 238.08 17.6387 149.615 135.443 -18.3407 -267.744 175.379 -239.614 98.524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 61800 377.9116 1182.0572 1674.2242 52.9531 -255422.6219 28737.8955 82.7691 0.0000 18164.4083 -205150.4030 157.5312 -223314.8112 -205096.4108 157.5312 71.8595 106.0877 534606.3875 71.8595 106.0877 PRESSURE: 61840 -53.4987 52.2256 117.855 166.225 -81.9085 -158.368 64.9145 -185.206 70.6557 GPRESSURE: 61840 -19.1589 30.4799 65.1993 193.498 -25.1828 -113.354 95.0895 -156.754 78.7849 PRESSAVG: 61840 97.2551 17.7223 50.5166 133.944 -112.809 -158.676 10.2054 -193.219 92.0625 GPRESSAVG: 61840 95.5917 22.2527 48.7718 131.3 -112.891 -162.237 7.92723 -201.913 93.1644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61840 CPU: 161.804, 0.00254715/step Wall: 161.804, 0.00254715/step, 0.000396224 hours remaining, 208.339844 MB of memory in use. ENERGY: 61840 383.5972 1146.8278 1685.5072 56.1195 -255381.4101 28651.2775 77.6623 0.0000 18247.7004 -205132.7182 158.2535 -223380.4186 -205078.4745 157.9916 -21.5838 11.4811 534808.8451 25.5029 25.2882 PRESSURE: 61880 -152.075 52.861 28.6403 129.5 -170.368 -92.7323 3.11741 -156.719 -28.8858 GPRESSURE: 61880 -89.3482 -19.2266 76.4124 148.635 -185.942 -79.8239 8.4737 -149.578 34.7157 PRESSAVG: 61880 -3.90925 -10.4394 52.543 83.264 -64.4957 -122.507 20.8615 -168.592 36.4544 GPRESSAVG: 61880 -4.82858 -17.519 54.0567 87.0657 -64.3891 -111.324 17.5811 -168.277 37.4167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61880 CPU: 161.905, 0.00253632/step Wall: 161.905, 0.00253632/step, 0.000366357 hours remaining, 208.339844 MB of memory in use. ENERGY: 61880 387.4550 1150.1374 1685.5557 56.1914 -255132.4658 28530.6785 75.4473 0.0000 18120.0307 -205126.9698 157.1463 -223247.0005 -205071.4047 157.8041 -117.1095 -80.1915 534882.9525 -10.6502 -10.6003 PRESSURE: 61920 -180.629 -118.784 -32.2335 -49.9747 -62.6745 -23.7264 -56.8377 -98.3786 -17.0988 GPRESSURE: 61920 -123.157 -134.609 34.1889 24.3042 -29.9186 28.4489 -151.096 -143.845 -7.34008 PRESSAVG: 61920 -51.1513 -14.4905 0.770828 56.3607 8.12347 -77.3196 -34.6551 -143.162 8.73485 GPRESSAVG: 61920 -49.9105 -16.0181 3.21887 60.9329 6.73869 -77.8597 -32.9161 -148.244 8.31093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61920 CPU: 162.007, 0.00254462/step Wall: 162.007, 0.00254462/step, 0.000339282 hours remaining, 208.339844 MB of memory in use. ENERGY: 61920 382.6579 1125.2377 1668.7685 54.9483 -255163.7321 28510.0757 77.8050 0.0000 18190.1227 -205154.1163 157.7542 -223344.2390 -205095.1148 158.0060 -86.8009 -53.4720 534407.4007 -11.4310 -11.6203 PRESSURE: 61960 -131.981 -83.6241 42.1641 -15.0768 9.36192 -48.5695 66.1252 -142.896 -221.792 GPRESSURE: 61960 -130.404 -92.0259 107.554 56.9604 43.3315 -120.61 21.5337 -42.3194 -142.928 PRESSAVG: 61960 -89.0385 -117.529 -42.3826 -44.1101 91.7265 -28.7115 -46.3459 -115.448 50.3579 GPRESSAVG: 61960 -88.1341 -120.083 -41.4165 -41.8372 92.2242 -41.7607 -49.4186 -113.698 48.6302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61960 CPU: 162.109, 0.00254829/step Wall: 162.109, 0.00254829/step, 0.000311457 hours remaining, 208.339844 MB of memory in use. ENERGY: 61960 387.8119 1164.5289 1679.4164 58.2245 -255032.5785 28386.9620 82.7342 0.0000 18169.2270 -205103.6735 157.5730 -223272.9005 -205043.9306 157.5372 -114.8038 -76.6669 534793.4830 17.6820 17.5734 PRESSURE: 62000 -87.0871 -3.74748 14.5129 52.0949 -46.5651 -5.57562 48.8925 -45.3519 16.5604 GPRESSURE: 62000 -88.3791 70.8752 -15.7821 44.6172 39.5248 -19.3752 70.174 -12.7063 53.1376 PRESSAVG: 62000 33.3726 46.3725 59.6553 111.645 39.8486 14.081 89.3566 -55.4861 -6.66095 GPRESSAVG: 62000 31.344 48.7335 62.5218 109.796 40.5122 19.7156 86.5057 -58.1136 -5.43888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62000 CPU: 162.212, 0.00258309/step Wall: 162.212, 0.00258309/step, 0.00028701 hours remaining, 208.339844 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: 62000 372.5217 1152.0895 1689.4424 58.9899 -255296.6368 28644.1670 83.1173 0.0000 18206.0546 -205090.2544 157.8923 -223296.3089 -205034.1405 157.9502 -39.0306 1.4278 534833.6644 22.1868 22.1391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62040 -94.1617 -16.1125 84.0067 -2.49075 -132.384 15.4392 155.119 -2.04722 36.6947 GPRESSURE: 62040 -22.8519 59.1111 72.5347 69.8227 -158.599 -12.9853 244.942 0.662618 100.763 PRESSAVG: 62040 -73.9988 -72.9288 4.5658 -46.3778 -85.2163 -66.3031 64.223 -97.3759 184.816 GPRESSAVG: 62040 -73.9221 -60.536 0.435854 -57.8613 -87.3074 -70.8882 72.2063 -93.4869 186.357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62040 CPU: 162.348, 0.0034056/step Wall: 162.348, 0.0034056/step, 0.00034056 hours remaining, 208.339844 MB of memory in use. ENERGY: 62040 373.9314 1138.9061 1694.3996 54.6933 -255190.8571 28536.9945 76.8546 0.0000 18275.2114 -205039.8663 158.4921 -223315.0777 -204982.0610 158.2692 -63.2836 -26.8958 534483.6503 8.5338 8.3760 PRESSURE: 62080 -79.7538 9.56705 103.584 51.1745 -309.414 125.899 173.416 143.75 -137.396 GPRESSURE: 62080 -73.1425 -27.9984 114.193 84.9474 -288.888 108.967 150.859 151.433 -56.9052 PRESSAVG: 62080 102.431 10.8241 39.9055 36.6887 -85.7044 -28.6077 115.25 -22.9207 39.0051 GPRESSAVG: 62080 103.242 -1.59649 42.2335 47.2157 -84.5141 -17.2713 117.723 -26.2197 37.1704 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62080 CPU: 162.45, 0.00254764/step Wall: 162.45, 0.00254764/step, 0.000226457 hours remaining, 208.339844 MB of memory in use. ENERGY: 62080 372.1581 1170.5929 1672.2453 62.6928 -254968.9506 28274.1428 76.3460 0.0000 18323.1999 -205017.5729 158.9083 -223340.7728 -204959.7504 158.3367 -175.5212 -139.6452 534728.6571 18.5772 18.6329 PRESSURE: 62120 -58.8245 92.0496 7.18249 126.171 53.2164 -138.919 69.9718 -120.108 198.74 GPRESSURE: 62120 18.4418 37.25 92.8111 181.504 53.4637 -139.356 53.2004 -122.753 234.881 PRESSAVG: 62120 17.6944 49.6413 40.9764 96.5081 -100.852 -99.8337 119.02 -83.6501 72.1031 GPRESSAVG: 62120 20.0108 53.57 39.4457 95.5781 -102.214 -107.615 114.623 -76.709 71.407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62120 CPU: 162.553, 0.0025659/step Wall: 162.553, 0.0025659/step, 0.00019957 hours remaining, 208.339844 MB of memory in use. ENERGY: 62120 383.1155 1130.6698 1691.9678 63.2569 -255389.4015 28729.8327 79.9731 0.0000 18249.6843 -205060.9013 158.2707 -223310.5856 -205002.3495 158.2967 64.3774 102.2623 534202.2005 -3.6848 -3.5986 PRESSURE: 62160 -10.6116 -68.9043 -115.709 -21.5038 -144.551 -6.23579 -130.876 -14.8834 -204.617 GPRESSURE: 62160 -8.55213 -68.0385 -154.511 -102.527 -147.62 -29.9278 -122.277 -33.8918 -100.075 PRESSAVG: 62160 -97.9184 -53.2567 -12.7334 -21.1678 -6.51119 -49.0988 5.48232 -41.5171 65.4714 GPRESSAVG: 62160 -102.182 -55.5884 -17.0348 -21.5827 -5.53307 -48.6174 12.0352 -43.5968 68.4558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62160 CPU: 162.655, 0.00256156/step Wall: 162.655, 0.00256156/step, 0.00017077 hours remaining, 208.339844 MB of memory in use. ENERGY: 62160 365.6084 1127.9454 1662.9565 48.1484 -255011.7255 28425.5730 79.2399 0.0000 18234.6797 -205067.5742 158.1406 -223302.2539 -205010.9858 157.8671 -119.9266 -85.4158 534912.2695 -12.9861 -13.0863 PRESSURE: 62200 -274.519 149.367 -67.3297 195.669 -227.44 51.2154 -122.349 10.8935 74.5594 GPRESSURE: 62200 -253.038 241.299 -76.7102 162.563 -172.627 -17.4614 -99.4027 -48.268 104.884 PRESSAVG: 62200 -25.4194 25.4517 1.24036 73.3851 -108.224 -12.7494 -33.6368 -44.5347 91.848 GPRESSAVG: 62200 -28.5999 28.5414 -1.41298 73.463 -109.813 -13.9682 -37.237 -47.0732 95.4789 TIMING: 62200 CPU: 162.757, 0.00254344/step Wall: 162.757, 0.00254344/step, 0.000141302 hours remaining, 208.339844 MB of memory in use. ENERGY: 62200 389.7889 1123.0323 1679.6507 60.4976 -255006.2067 28396.4419 79.2370 0.0000 18214.9306 -205062.6276 157.9693 -223277.5582 -205007.8527 158.2345 -142.4663 -106.9271 535275.4877 -13.9317 -14.3112 PRESSURE: 62240 210.563 -47.1144 -6.16361 -93.526 219.668 -48.5189 -97.3653 -86.2598 200.299 GPRESSURE: 62240 232.461 -44.642 -41.4124 -92.1936 275.067 -36.9362 -88.9611 -115.229 240.977 PRESSAVG: 62240 -81.337 51.5138 -3.48108 50.0088 36.512 -27.201 -75.0607 -65.3457 -8.6959 GPRESSAVG: 62240 -77.749 48.4364 8.10793 49.9547 36.5265 -26.047 -77.0452 -65.2524 -12.2162 TIMING: 62240 CPU: 162.859, 0.0025469/step Wall: 162.859, 0.0025469/step, 0.000113196 hours remaining, 208.339844 MB of memory in use. ENERGY: 62240 380.4924 1123.6748 1689.5078 62.4451 -255568.1189 28985.0025 81.2421 0.0000 18184.0755 -205061.6788 157.7017 -223245.7542 -205004.0555 158.6500 210.1766 249.5013 533974.5245 -17.8403 -17.8129 PRESSURE: 62280 63.2093 112.944 -119.073 22.8391 -290.689 17.1761 -165.143 2.61651 9.18441 GPRESSURE: 62280 147.319 101.41 -100.823 -2.55088 -251.448 56.0935 -121.148 -25.8956 -3.57843 PRESSAVG: 62280 18.1929 7.5651 44.1691 -71.6636 -116.099 -67.5225 -29.3648 -98.058 63.4309 GPRESSAVG: 62280 15.7535 3.27035 33.7383 -67.139 -112.286 -66.0705 -25.6628 -97.1106 62.9456 TIMING: 62280 CPU: 162.961, 0.00254817/step Wall: 162.961, 0.00254817/step, 8.49391e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 62280 376.0123 1159.4541 1678.3310 53.2137 -255110.2298 28491.0651 85.4319 0.0000 18243.4912 -205023.2305 158.2170 -223266.7216 -204965.2351 158.3190 -72.7650 -35.9026 534688.6501 -11.4918 -11.1956 PRESSURE: 62320 -79.8904 101.895 189.844 71.6469 -161.723 -120.99 93.9493 -132.251 142.196 GPRESSURE: 62320 -53.0777 34.588 98.2073 144.165 -155.597 -169.344 169.153 -136.776 214.946 PRESSAVG: 62320 -13.7882 20.4759 26.98 -41.0643 -32.3257 -17.9321 -34.4253 -29.2235 81.3373 GPRESSAVG: 62320 -10.3476 19.2661 31.632 -47.5731 -37.2715 -17.0871 -37.833 -21.4809 83.9034 TIMING: 62320 CPU: 163.062, 0.00253263/step Wall: 163.062, 0.00253263/step, 5.62806e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 62320 360.4975 1153.2658 1674.5824 55.3496 -255126.2573 28598.4528 76.9473 0.0000 18237.0987 -204970.0632 158.1616 -223207.1620 -204919.4238 158.4181 -33.1390 2.0904 535067.9447 11.7412 12.0948 PRESSURE: 62360 179.78 24.4924 44.6997 35.6802 -148.394 16.0376 -24.3229 12.1572 168.672 GPRESSURE: 62360 225.697 16.4574 53.2598 29.8985 -86.8371 20.6496 -8.31381 -31.2987 163.288 PRESSAVG: 62360 -21.3342 57.8942 80.8018 43.3459 -177.124 -76.4752 3.03483 -81.7535 144.183 GPRESSAVG: 62360 -22.2723 64.2116 80.751 41.3102 -178.426 -74.8317 1.50249 -88.0635 146.585 TIMING: 62360 CPU: 163.164, 0.00254875/step Wall: 163.164, 0.00254875/step, 2.83195e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 62360 374.2918 1153.7930 1672.5355 50.3802 -255454.1208 28826.2756 77.1022 0.0000 18334.7971 -204964.9454 159.0089 -223299.7425 -204909.9090 158.8245 66.6860 100.7160 534251.8680 -18.0917 -18.0379 PRESSURE: 62400 55.2131 -54.8632 -135.161 0.767893 -126.922 -209.044 -51.5066 -232.375 142.362 GPRESSURE: 62400 75.7499 2.97668 -87.9878 -58.531 -70.2855 -149.353 -20.867 -250.18 176.809 PRESSAVG: 62400 43.0969 -2.23374 8.86115 30.5181 -50.6001 -74.5028 5.37115 -96.3271 87.0487 GPRESSAVG: 62400 45.2041 0.837237 2.31566 30.0219 -46.041 -74.6248 8.78936 -96.5475 80.8203 TIMING: 62400 CPU: 163.265, 0.00253105/step Wall: 163.265, 0.00253105/step, 0 hours remaining, 208.339844 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: 62400 384.4859 1156.5135 1682.8369 55.9413 -255147.6860 28631.7658 83.4945 0.0000 18214.1199 -204938.5283 157.9623 -223152.6482 -204881.6912 158.3505 23.5512 60.7578 534832.6075 26.5151 26.6612 TCL: Setting parameter langevintemp to 163 TCL: Setting parameter langevinpistontemp to 163 TCL: Running for 600 steps PRESSURE: 62400 56.4125 -54.42 -134.688 1.2116 -124.698 -210.806 -51.034 -234.136 141.745 GPRESSURE: 62400 75.7915 3.2813 -87.7347 -58.2259 -69.8833 -148.871 -20.6141 -249.699 176.844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62400 384.4859 1156.5135 1682.8369 55.9413 -255147.6864 28631.7657 83.4945 0.0000 18213.5609 -204939.0877 157.9574 -223152.6486 -204885.1887 157.9574 24.4862 60.9175 534832.6075 24.4862 60.9175 PRESSURE: 62440 -57.8878 48.0563 -20.5489 64.4714 -154.824 -27.8133 101.905 -41.2261 78.6054 GPRESSURE: 62440 -62.1946 56.912 14.1841 104.59 -108.854 -23.0048 153.986 -7.15205 145.434 PRESSAVG: 62440 -28.425 -9.08964 7.67639 25.5203 -152.423 -42.8689 129.412 -53.1198 91.9135 GPRESSAVG: 62440 -28.0647 -8.66807 19.2052 32.2829 -157.779 -43.7624 129.932 -49.9166 96.0297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62440 CPU: 163.373, 0.00255043/step Wall: 163.373, 0.00255043/step, 0.000396733 hours remaining, 208.339844 MB of memory in use. ENERGY: 62440 361.9358 1145.3647 1685.2044 58.0627 -255184.7231 28571.2607 83.1746 0.0000 18356.0162 -204923.7039 159.1929 -223279.7201 -204870.1571 158.7730 -44.7020 -8.5385 535015.3764 -29.6449 -29.9380 PRESSURE: 62480 -61.2763 -34.7442 7.89109 -1.21572 42.4045 20.449 40.4254 7.7803 196.212 GPRESSURE: 62480 30.8383 -5.69583 8.83809 -9.81772 49.2331 -4.97275 60.3603 -4.33341 216.251 PRESSAVG: 62480 -67.3645 19.0525 -27.4239 47.1445 -31.0907 -108.168 59.5835 -117.618 110.512 GPRESSAVG: 62480 -69.4137 16.467 -34.8386 42.0084 -28.3315 -106.957 59.0634 -119.813 110.867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62480 CPU: 163.475, 0.00254572/step Wall: 163.475, 0.00254572/step, 0.000367716 hours remaining, 208.339844 MB of memory in use. ENERGY: 62480 390.2460 1184.7671 1682.0479 51.5621 -255362.5235 28710.2055 81.4297 0.0000 18405.9002 -204856.3650 159.6255 -223262.2652 -204803.1582 159.4326 59.1133 98.7740 534402.0898 4.0188 4.3739 PRESSURE: 62520 268.563 -30.122 -80.0418 -14.6775 142.709 -132.975 -39.5687 -121.74 2.82555 GPRESSURE: 62520 273.84 -18.803 -40.0887 -10.2172 197.743 -94.1106 9.61032 -196.363 61.2509 PRESSAVG: 62520 -20.8907 48.1759 47.2267 72.745 3.6863 -37.1406 76.8275 -44.814 22.427 GPRESSAVG: 62520 -20.2886 44.03 47.4788 71.9882 4.25117 -41.5043 77.7143 -44.2867 21.9302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62520 CPU: 163.577, 0.00255172/step Wall: 163.577, 0.00255172/step, 0.000340229 hours remaining, 208.339844 MB of memory in use. ENERGY: 62520 357.7744 1171.4953 1686.2018 57.2462 -255397.2632 28771.9450 79.9946 0.0000 18430.5170 -204842.0891 159.8390 -223272.6060 -204788.5999 159.2076 138.0325 177.6115 535058.1193 1.7409 1.9643 PRESSURE: 62560 32.8268 -10.6135 -6.0836 -93.4303 -124.471 -107.334 68.4286 -123.996 -220.617 GPRESSURE: 62560 88.081 29.3466 65.9138 -51.856 -112.05 -109.017 38.7239 -119.306 -164.912 PRESSAVG: 62560 66.4085 21.2215 19.7041 -8.1032 -83.7938 -132.005 77.7653 -141.095 71.1624 GPRESSAVG: 62560 67.4215 21.3833 28.3341 -4.04277 -86.2875 -128.584 72.7505 -138.808 72.4277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62560 CPU: 163.679, 0.00254544/step Wall: 163.679, 0.00254544/step, 0.00031111 hours remaining, 208.339844 MB of memory in use. ENERGY: 62560 367.9327 1151.7986 1677.6870 58.5545 -255257.4828 28535.7768 76.1124 0.0000 18597.0665 -204792.5543 161.2834 -223389.6207 -204733.0669 159.6954 -104.0872 -62.9603 535362.4493 17.9257 17.8539 PRESSURE: 62600 103.097 207.026 126.096 18.9986 -148.282 -8.46488 243.796 -69.9974 -67.7999 GPRESSURE: 62600 145.243 176.591 141.037 58.4383 -108.827 59.6839 239.991 -157.511 -41.736 PRESSAVG: 62600 10.4509 59.2417 -23.2511 -75.2025 41.9128 -65.9874 79.3212 -102.102 -36.9374 GPRESSAVG: 62600 10.3768 62.2135 -24.2593 -76.9642 43.1367 -68.258 81.6148 -100.533 -38.3692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62600 CPU: 163.781, 0.00255642/step Wall: 163.781, 0.00255642/step, 0.000284047 hours remaining, 208.339844 MB of memory in use. ENERGY: 62600 381.3173 1177.8401 1686.1684 51.4545 -255057.2104 28607.8486 80.6406 0.0000 18298.8571 -204773.0837 158.6972 -223071.9408 -204716.3706 159.4786 -37.6618 -1.7735 535424.2478 5.1421 5.0481 PRESSURE: 62640 -131.955 129.47 -18.2889 -20.8443 -67.5743 -3.96656 100.224 -79.9077 -130.753 GPRESSURE: 62640 -103.136 123.966 19.3534 -27.2276 -64.9692 19.1674 122.039 -19.908 -52.2661 PRESSAVG: 62640 19.5855 104.081 13.521 -70.659 -19.362 -54.9248 135.916 -124.765 -45.0419 GPRESSAVG: 62640 17.8213 99.2101 5.12118 -70.1499 -19.27 -45.2295 141.9 -134.535 -42.4848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62640 CPU: 163.883, 0.00254251/step Wall: 163.883, 0.00254251/step, 0.000254251 hours remaining, 208.339844 MB of memory in use. ENERGY: 62640 405.9544 1161.8733 1679.4004 63.4756 -255145.6740 28605.7203 80.0254 0.0000 18428.7197 -204720.5050 159.8234 -223149.2247 -204666.4804 159.5344 -110.0940 -73.4572 535420.4028 -14.9395 -14.6445 PRESSURE: 62680 36.5381 -1.35385 -115.153 -96.629 -71.3215 -60.3116 -69.7854 -130.29 110.424 GPRESSURE: 62680 88.6604 92.6874 -128.561 -87.643 -70.0638 1.38912 -7.35626 -167.827 166.246 PRESSAVG: 62680 -0.0989177 66.9375 -82.3606 -65.276 -30.4169 14.6091 3.76002 -58.0487 -19.4924 GPRESSAVG: 62680 -1.48793 66.444 -76.9667 -57.9828 -31.2224 9.72236 -1.35332 -47.5695 -17.7721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62680 CPU: 163.984, 0.00253828/step Wall: 163.984, 0.00253828/step, 0.000225625 hours remaining, 208.339844 MB of memory in use. ENERGY: 62680 389.0623 1164.6999 1675.4585 51.8575 -255046.6832 28584.1013 80.1997 0.0000 18476.2369 -204625.0671 160.2355 -223101.3040 -204567.3962 160.0011 25.2135 61.6144 534987.7322 -16.6694 -16.8275 PRESSURE: 62720 -73.1231 56.4217 43.3112 42.5835 -47.4944 -26.2453 37.1282 -65.0088 122.472 GPRESSURE: 62720 -24.5296 91.5397 30.2269 52.6174 -17.2653 13.2852 86.2425 -66.2743 146.636 PRESSAVG: 62720 9.57596 1.6475 -15.2038 -40.2072 -63.0104 -51.4752 6.16797 -114.828 58.3864 GPRESSAVG: 62720 8.67442 9.67375 -16.5142 -45.2174 -61.2896 -48.3091 4.74885 -119.609 57.1682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62720 CPU: 164.086, 0.00254922/step Wall: 164.086, 0.00254922/step, 0.000198273 hours remaining, 208.339844 MB of memory in use. ENERGY: 62720 391.0089 1178.2084 1691.4504 57.6820 -255052.7615 28594.1037 75.6479 0.0000 18433.7075 -204630.9527 159.8667 -223064.6602 -204574.3145 159.9693 0.6182 34.9471 534830.6180 1.6507 1.5177 PRESSURE: 62760 -96.6073 163.935 -151.257 118.01 -147.912 -133.975 -193.315 -92.1439 172.644 GPRESSURE: 62760 -19.7702 172.909 -148.713 119.598 -122.259 -188.699 -151.009 -56.3808 179.43 PRESSAVG: 62760 -79.9783 26.5044 23.6371 -5.6979 -36.7532 -28.1723 -6.21836 -25.6687 126.244 GPRESSAVG: 62760 -78.2068 23.712 24.262 -2.58873 -36.3127 -39.7546 -7.99625 -24.1367 124.015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62760 CPU: 164.188, 0.00253441/step Wall: 164.188, 0.00253441/step, 0.00016896 hours remaining, 208.339844 MB of memory in use. ENERGY: 62760 375.1869 1196.2280 1681.4664 66.6421 -254967.8514 28552.3407 83.6195 0.0000 18421.9248 -204590.4429 159.7645 -223012.3677 -204539.4274 159.8943 -23.9582 12.4668 535073.5997 3.1709 3.1652 PRESSURE: 62800 2.35837 -27.7676 43.6201 -120.01 -287.068 -53.6591 -24.0285 11.5407 92.3542 GPRESSURE: 62800 81.3405 -20.5917 55.3798 -125.543 -257.812 -46.2882 -66.5661 8.87376 108.899 PRESSAVG: 62800 104.432 69.4052 -10.3013 0.570502 -164.439 -132.72 -74.1966 -72.3183 55.5176 GPRESSAVG: 62800 105.251 69.8244 -17.4326 -4.31126 -167.455 -127.142 -77.3171 -76.4623 57.1042 TIMING: 62800 CPU: 164.29, 0.00255568/step Wall: 164.29, 0.00255568/step, 0.000141982 hours remaining, 208.339844 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: 62800 399.2561 1174.0126 1680.5654 63.6973 -255085.0455 28639.9046 81.3361 0.0000 18432.7555 -204613.5180 159.8584 -223046.2734 -204559.7151 160.0019 -64.1183 -22.5240 534738.0824 -1.4963 -1.7000 PRESSURE: 62840 271.228 66.0728 38.7886 -46.5365 -116.907 -53.5524 -24.4283 -5.77898 223.011 GPRESSURE: 62840 322.723 79.5132 -21.6688 -64.9577 -98.5082 -95.631 -16.2922 42.6441 268.906 PRESSAVG: 62840 -36.9772 54.5092 45.0255 -44.0505 -99.7028 -31.7581 -19.0382 28.6369 112.407 GPRESSAVG: 62840 -33.6405 58.1324 50.7966 -43.3284 -97.5882 -33.6068 -20.0022 32.4052 107.441 TIMING: 62840 CPU: 164.392, 0.00256019/step Wall: 164.392, 0.00256019/step, 0.000113786 hours remaining, 208.339844 MB of memory in use. ENERGY: 62840 369.5220 1195.5398 1686.6556 62.4538 -255024.0138 28667.1513 76.9625 0.0000 18381.6729 -204584.0560 159.4154 -222965.7288 -204526.8870 159.7645 125.7774 164.3736 534581.9213 -8.0910 -7.9292 PRESSURE: 62880 116.919 -20.544 25.906 -114.213 -4.22452 -10.5565 37.6888 21.6612 141.325 GPRESSURE: 62880 176.718 -66.8108 -31.7643 -111.79 22.4541 -24.7284 70.1477 -30.6719 162.649 PRESSAVG: 62880 6.16139 12.9855 -10.5062 -91.7523 -174.985 -18.3136 -42.0551 19.1471 171.173 GPRESSAVG: 62880 6.44063 10.6926 -6.315 -91.8623 -176.693 -14.0498 -40.2094 15.5889 172.713 TIMING: 62880 CPU: 164.494, 0.00254083/step Wall: 164.494, 0.00254083/step, 8.46944e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 62880 380.9128 1183.4857 1671.3255 60.6370 -255179.1025 28777.5793 79.5762 0.0000 18449.4903 -204576.0955 160.0035 -223025.5859 -204518.3082 160.0994 84.6730 120.6070 534570.2996 0.7832 0.8200 PRESSURE: 62920 -11.0597 -47.4382 35.2767 -116.569 -45.002 -13.3573 37.3893 -42.9029 -29.6638 GPRESSURE: 62920 9.85105 -65.0727 23.8805 -70.6091 -28.2152 42.9122 85.0297 -114.858 34.2893 PRESSAVG: 62920 16.2157 3.27958 51.2449 -86.5668 -24.7687 -55.6209 71.6358 -51.3654 12.8395 GPRESSAVG: 62920 9.90245 -0.905476 50.4599 -85.7383 -20.4351 -57.0313 73.2955 -54.9414 14.2566 TIMING: 62920 CPU: 164.596, 0.00254724/step Wall: 164.596, 0.00254724/step, 5.66053e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 62920 387.1619 1166.0602 1685.2045 64.4097 -255143.1983 28704.4236 81.0923 0.0000 18503.4156 -204551.4305 160.4712 -223054.8461 -204494.8814 160.0889 -28.5752 5.3084 534916.4606 1.4289 1.2413 PRESSURE: 62960 71.8222 -68.8993 16.5082 -36.1669 -56.4661 -67.0195 3.64692 -148.025 186.301 GPRESSURE: 62960 115.58 -136.925 -66.747 -18.3277 -29.4913 14.9584 51.2237 -197.625 233.127 PRESSAVG: 62960 22.2175 66.4487 71.8416 48.7937 -114.213 -14.5037 57.3126 -68.9739 112.34 GPRESSAVG: 62960 24.4419 63.8682 69.6865 49.6625 -115.948 -9.52797 51.4025 -71.9345 111.964 TIMING: 62960 CPU: 164.698, 0.00255334/step Wall: 164.698, 0.00255334/step, 2.83705e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 62960 364.3612 1171.1800 1683.7511 55.6285 -254978.7010 28564.3815 77.6933 0.0000 18585.9281 -204475.7771 161.1868 -223061.7052 -204416.3814 160.4567 67.2189 106.4054 534596.9235 6.7816 6.8192 PRESSURE: 63000 -157.143 28.284 -34.0859 137.186 -144.327 -82.5417 -42.3221 -111.696 6.38615 GPRESSURE: 63000 -148.202 67.7911 -29.5215 146.398 -80.2797 -72.3066 14.1993 -171.049 45.5175 PRESSAVG: 63000 47.3236 10.7727 33.988 83.8178 -21.1824 -27.1402 29.2429 -88.9017 56.0748 GPRESSAVG: 63000 46.0119 15.764 33.1689 76.9085 -17.0966 -21.3223 38.4458 -89.0015 52.9974 TIMING: 63000 CPU: 164.801, 0.00257913/step Wall: 164.801, 0.00257913/step, 0 hours remaining, 208.339844 MB of memory in use. ENERGY: 63000 383.4319 1157.9615 1697.7616 57.4671 -254637.6627 28399.2138 85.8963 0.0000 18435.0693 -204420.8611 159.8785 -222855.9305 -204366.5262 160.2920 -98.3611 -60.9882 535434.7060 27.4053 27.3042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 164 TCL: Setting parameter langevinpistontemp to 164 TCL: Running for 600 steps PRESSURE: 63000 -157.43 30.0679 -31.7067 138.969 -146.144 -84.3776 -39.943 -113.531 7.80335 GPRESSURE: 63000 -148.045 67.6241 -29.77 146.231 -80.3516 -72.4541 13.9508 -171.197 44.9143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 63000 383.4319 1157.9615 1697.7616 57.4671 -254637.6625 28399.2136 85.8963 0.0000 18434.5051 -204421.4253 159.8736 -222855.9304 -204365.8505 159.8736 -98.5902 -61.1606 535434.7060 -98.5902 -61.1606 PRESSURE: 63040 121.73 -7.78604 16.4552 80.4026 13.9218 -43.1392 -1.92941 -62.0895 67.0488 GPRESSURE: 63040 175.888 -6.94178 13.0308 138.339 20.0431 -3.0107 11.3492 -82.1997 119.981 PRESSAVG: 63040 2.26086 19.5863 67.3714 106.964 -48.3458 -95.0916 44.7514 -121.723 2.95212 GPRESSAVG: 63040 6.59111 13.0722 67.5627 112.642 -50.0127 -101.086 42.9994 -119.406 0.145481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63040 CPU: 164.956, 0.00254257/step Wall: 164.956, 0.00254257/step, 0.000395511 hours remaining, 208.339844 MB of memory in use. ENERGY: 63040 397.7569 1182.3531 1684.4467 62.9307 -254976.7515 28658.9595 82.7174 0.0000 18521.0734 -204386.5138 160.6244 -222907.5872 -204330.0524 160.3767 67.5668 105.3041 534906.6764 -14.3776 -14.4254 PRESSURE: 63080 -135.932 136.545 -22.8373 194.311 -103.048 28.1949 -22.4403 28.5402 26.5363 GPRESSURE: 63080 -96.1628 171.819 -29.4711 104.522 -50.2105 -45.237 88.1968 56.3118 45.6278 PRESSAVG: 63080 50.0496 16.9961 -59.6145 105.929 -76.796 -52.757 -63.2896 -59.8627 47.2362 GPRESSAVG: 63080 50.0605 20.1564 -54.2439 101.482 -80.6996 -57.9092 -72.8012 -60.0022 50.3219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63080 CPU: 165.057, 0.00253685/step Wall: 165.057, 0.00253685/step, 0.000366434 hours remaining, 208.339844 MB of memory in use. ENERGY: 63080 374.8072 1164.1102 1689.3073 60.7883 -254706.3652 28468.8149 79.5291 0.0000 18456.4364 -204412.5719 160.0638 -222869.0083 -204360.1050 160.6491 -70.8144 -33.5818 535527.9792 6.8299 6.5609 PRESSURE: 63120 -143.977 85.4382 22.8191 103.962 -331.408 -107.032 -21.0882 -80.8721 12.5308 GPRESSURE: 63120 -115.641 88.7184 -37.325 140.241 -297.253 -153.515 -32.2988 -6.88544 57.7974 PRESSAVG: 63120 -8.84441 100.581 6.82426 139.935 -72.4936 -88.5353 -17.9061 -73.4385 101.375 GPRESSAVG: 63120 -10.5393 100.369 2.39158 139.467 -73.1791 -88.8737 -9.8847 -64.8253 102.625 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63120 CPU: 165.159, 0.00255043/step Wall: 165.159, 0.00255043/step, 0.000340057 hours remaining, 208.339844 MB of memory in use. ENERGY: 63120 376.0073 1209.0803 1667.0021 60.2973 -254613.3032 28360.1138 74.7314 0.0000 18399.8871 -204466.1838 159.5734 -222866.0709 -204413.6718 160.0771 -154.2848 -118.3657 535901.7112 6.6790 6.3020 PRESSURE: 63160 -59.8326 70.3593 57.0211 12.8401 -92.5557 -259.122 107.027 -240.183 63.581 GPRESSURE: 63160 -49.2179 84.3136 34.7067 22.0097 -50.8307 -305.478 129.981 -237.37 124.319 PRESSAVG: 63160 0.499888 67.1372 -11.7038 44.5855 -114.429 -75.2571 -10.1355 -53.3306 70.9721 GPRESSAVG: 63160 -2.9517 72.8332 -10.6031 45.2277 -113.783 -74.63 -7.6424 -49.4596 73.2558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63160 CPU: 165.261, 0.00255167/step Wall: 165.261, 0.00255167/step, 0.000311871 hours remaining, 208.339844 MB of memory in use. ENERGY: 63160 386.5480 1189.3130 1674.0118 64.1806 -254901.4346 28586.2932 78.1992 0.0000 18457.5432 -204465.3457 160.0734 -222922.8888 -204407.2094 160.2084 -29.6024 8.0901 535467.3954 -14.3192 -14.4931 PRESSURE: 63200 -111.503 138.727 -214.25 29.4267 -387.152 -7.43901 -124.363 -13.0495 -123.418 GPRESSURE: 63200 -43.3402 111.5 -260.532 37.997 -354.094 -42.7543 -121.433 -25.7292 -120.35 PRESSAVG: 63200 -74.771 129.636 -48.771 34.4227 -19.245 -50.3894 27.5429 -40.3109 60.8358 GPRESSAVG: 63200 -74.7876 131.653 -52.1965 36.0193 -15.499 -55.4815 27.4332 -45.3827 56.9724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63200 CPU: 165.363, 0.00254875/step Wall: 165.363, 0.00254875/step, 0.000283194 hours remaining, 208.339844 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: 63200 385.6662 1177.9304 1685.7394 62.7616 -254657.7567 28315.3498 84.5769 0.0000 18509.3985 -204436.3339 160.5231 -222945.7323 -204381.2879 160.2144 -207.3578 -172.5946 535682.3742 -11.0601 -11.1047 PRESSURE: 63240 -62.982 118.393 -6.71743 72.5799 -88.708 -111.056 81.4771 -120.63 -12.2965 GPRESSURE: 63240 -16.5317 146.038 106.916 55.868 -10.2913 -111.312 21.4786 -144.969 -25.0659 PRESSAVG: 63240 91.8951 43.0712 -87.86 -40.5087 -173.958 -7.7328 3.69906 -25.5377 -7.58475 GPRESSAVG: 63240 93.6138 38.367 -89.102 -44.8233 -178.251 -9.23124 -4.17623 -28.5636 -5.33325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63240 CPU: 165.465, 0.0025493/step Wall: 165.465, 0.0025493/step, 0.00025493 hours remaining, 208.339844 MB of memory in use. ENERGY: 63240 372.0029 1170.2307 1694.1900 56.6431 -254724.2753 28410.1837 88.7887 0.0000 18550.8889 -204381.3473 160.8829 -222932.2361 -204325.8674 160.8924 -54.6622 -17.2963 535624.9103 -29.8824 -29.9900 PRESSURE: 63280 34.0354 -52.2485 -86.5249 -99.5979 10.3368 31.0769 20.3879 66.7307 -52.51 GPRESSURE: 63280 91.2686 -76.073 -75.8331 -73.8054 31.5906 9.35661 -0.273968 38.4066 -32.2826 PRESSAVG: 63280 24.2522 3.09102 22.4452 -28.0679 -32.5709 -66.6538 137.485 -52.0662 55.222 GPRESSAVG: 63280 26.7206 0.998989 24.1399 -18.1694 -34.0314 -56.0425 142.675 -54.7906 54.5886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63280 CPU: 165.567, 0.00254511/step Wall: 165.567, 0.00254511/step, 0.000226232 hours remaining, 208.339844 MB of memory in use. ENERGY: 63280 381.4999 1158.2038 1690.1547 59.0608 -254649.9240 28440.9801 82.6685 0.0000 18456.9498 -204380.4063 160.0682 -222837.3561 -204322.0457 160.4315 -2.7126 30.1922 535474.3880 15.6344 15.7593 PRESSURE: 63320 -311.564 -34.7033 -117.996 -77.6164 -251.716 -42.6963 -26.1692 1.37729 -86.6837 GPRESSURE: 63320 -254.754 -73.8237 -91.578 -56.3787 -230.693 -80.3343 4.59044 15.3085 -52.842 PRESSAVG: 63320 -9.59705 -12.744 -94.9308 -75.0109 -108.374 -60.5376 -2.69612 -18.186 38.3913 GPRESSAVG: 63320 -12.0103 -8.45541 -91.7106 -85.0568 -107.168 -68.2197 -9.20513 -10.5509 39.4714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63320 CPU: 165.669, 0.00254396/step Wall: 165.669, 0.00254396/step, 0.000197863 hours remaining, 208.339844 MB of memory in use. ENERGY: 63320 382.1175 1193.4423 1671.9394 65.7707 -254641.5235 28295.4042 79.2343 0.0000 18582.7027 -204370.9125 161.1588 -222953.6152 -204314.4742 160.6664 -216.6545 -179.4296 535683.2043 -26.5266 -26.5691 PRESSURE: 63360 114.152 -75.2771 -77.6346 -14.9784 102.829 -29.3022 1.97408 -14.231 7.85906 GPRESSURE: 63360 113.966 -24.2237 -130.315 -29.8213 157.088 -81.3923 33.4264 30.5045 59.0639 PRESSAVG: 63360 1.24403 -37.415 -37.3716 -30.0979 19.8305 -18.4097 54.0285 13.3905 21.7451 GPRESSAVG: 63360 1.43765 -40.1081 -43.0851 -21.7816 21.3322 -14.8247 64.6352 12.2564 19.1629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63360 CPU: 165.771, 0.00254991/step Wall: 165.771, 0.00254991/step, 0.000169994 hours remaining, 208.339844 MB of memory in use. ENERGY: 63360 378.5978 1158.3876 1687.9962 59.2676 -254906.1736 28664.7786 79.2015 0.0000 18542.5050 -204335.4393 160.8102 -222877.9442 -204279.5084 160.7371 74.9464 110.0392 535256.4401 14.2732 13.9776 PRESSURE: 63400 -248.702 -175.627 -71.4546 -72.109 -168.097 38.5387 -9.15161 32.2098 -73.4782 GPRESSURE: 63400 -180.902 -223.262 -93.3876 -27.5262 -130.194 70.999 21.0285 62.6797 -67.6409 PRESSAVG: 63400 14.4972 -74.0252 -19.0003 24.4206 21.0647 -9.93362 50.3887 -3.11138 -23.8303 GPRESSAVG: 63400 9.06226 -76.42 -20.6055 27.4887 24.5825 -14.8878 48.7399 -2.94056 -21.2455 TIMING: 63400 CPU: 165.873, 0.00255529/step Wall: 165.873, 0.00255529/step, 0.000141961 hours remaining, 208.339844 MB of memory in use. ENERGY: 63400 370.1662 1167.5320 1680.5796 61.0376 -254521.2818 28217.3858 78.8119 0.0000 18591.9811 -204353.7876 161.2393 -222945.7687 -204295.2422 160.8542 -163.4257 -126.2454 535822.3022 3.9106 4.1331 PRESSURE: 63440 -17.2121 127.383 -2.01091 170.695 266.353 -14.9377 32.2616 -35.499 -135.838 GPRESSURE: 63440 62.8925 144.992 3.41914 231.363 269.423 -14.6359 28.6053 18.8672 -100.387 PRESSAVG: 63440 17.0081 -36.6803 -89.767 32.1972 -16.4583 15.4234 -37.8286 -4.89597 30.3368 GPRESSAVG: 63440 17.542 -33.6359 -83.7544 33.0893 -17.119 21.6899 -40.1096 -10.5531 29.8325 TIMING: 63440 CPU: 165.974, 0.00253851/step Wall: 165.974, 0.00253851/step, 0.000112823 hours remaining, 208.339844 MB of memory in use. ENERGY: 63440 383.4334 1141.2641 1688.1361 64.0868 -254892.9728 28576.5208 80.6400 0.0000 18642.6584 -204316.2333 161.6788 -222958.8916 -204255.9084 161.1652 37.7676 77.3094 534885.6920 10.2955 10.0852 PRESSURE: 63480 -25.3449 -105.727 123.902 -67.7277 -30.3499 -131.421 92.9727 -145.489 121.891 GPRESSURE: 63480 39.0011 -120.02 143.489 -64.8 -5.88634 -177.58 46.3029 -103.764 147.109 PRESSAVG: 63480 22.4301 -54.6581 40.1928 -20.583 76.6585 -5.36864 49.1122 -21.8879 -65.9605 GPRESSAVG: 63480 20.8232 -59.3591 40.5493 -20.6178 73.2951 -8.1309 53.6582 -9.00492 -61.7867 TIMING: 63480 CPU: 166.077, 0.00256554/step Wall: 166.077, 0.00256554/step, 8.55181e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 63480 379.3697 1175.3697 1688.6838 59.1361 -254914.7371 28624.8358 83.7952 0.0000 18611.1624 -204292.3845 161.4057 -222903.5468 -204238.9623 161.2298 22.0654 60.0747 534991.0775 11.0427 10.7772 PRESSURE: 63520 67.8382 51.713 29.3919 65.5814 42.6747 -39.7934 -42.5553 -20.3672 75.5624 GPRESSURE: 63520 104.735 87.4722 -17.0019 85.5897 70.7717 -19.1644 29.8565 -34.096 123.786 PRESSAVG: 63520 5.12375 31.1628 -10.8606 66.3836 -53.3012 -8.22269 -67.8763 -7.59353 158.706 GPRESSAVG: 63520 6.61492 33.6237 -13.1758 68.5639 -51.7141 -12.1505 -68.0846 -13.0831 155.533 TIMING: 63520 CPU: 166.179, 0.00254919/step Wall: 166.179, 0.00254919/step, 5.66487e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 63520 384.6080 1167.8294 1685.4112 61.3148 -254838.0356 28563.0128 80.6422 0.0000 18634.7253 -204260.4920 161.6100 -222895.2173 -204207.3064 160.9614 62.0251 99.7642 534924.8935 36.8430 36.8112 PRESSURE: 63560 43.1302 69.2788 149.69 -7.02339 -148.008 51.1073 86.0414 60.406 0.540145 GPRESSURE: 63560 123.567 51.5499 42.3331 16.9811 -170.607 10.8973 131.377 66.2291 50.0195 PRESSAVG: 63560 23.4271 -8.39535 45.1654 -44.6845 -38.6604 0.636514 -37.6101 18.4521 28.0786 GPRESSAVG: 63560 20.8062 -4.76398 51.2423 -52.665 -41.9177 8.72049 -43.4534 13.1388 32.4696 TIMING: 63560 CPU: 166.281, 0.00254099/step Wall: 166.281, 0.00254099/step, 2.82332e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 63560 396.9391 1185.2689 1698.4396 58.3499 -254655.0778 28461.4906 79.6028 0.0000 18532.0399 -204242.9471 160.7195 -222774.9871 -204184.2245 160.5814 -34.7793 0.9932 534994.4225 4.2818 3.7861 PRESSURE: 63600 -66.0675 32.0101 85.2743 -100.969 -22.2717 182.752 103.46 160.898 33.0399 GPRESSURE: 63600 -2.35126 50.5643 36.239 -159.058 14.8637 82.6775 76.8898 176.97 46.1024 PRESSAVG: 63600 -8.36277 12.3023 90.2272 -94.3479 -87.2074 35.924 70.144 29.7795 75.2671 GPRESSAVG: 63600 -7.11553 16.149 77.019 -96.4131 -82.6914 33.5271 75.525 33.6725 69.8126 TIMING: 63600 CPU: 166.382, 0.0025385/step Wall: 166.382, 0.00253851/step, 0 hours remaining, 208.339844 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: 63600 382.2324 1156.6179 1706.7177 64.7849 -254612.6991 28426.1259 79.0488 0.0000 18553.6259 -204243.5456 160.9067 -222797.1715 -204188.8732 161.3004 -18.4331 19.5383 535394.7126 -6.7677 -6.6648 TCL: Setting parameter langevintemp to 165 TCL: Setting parameter langevinpistontemp to 165 TCL: Running for 600 steps PRESSURE: 63600 -65.1975 32.1179 83.296 -100.861 -25.9386 181.051 101.482 159.197 32.2308 GPRESSURE: 63600 -1.79139 50.3762 36.1336 -159.246 14.4506 82.6477 76.7846 176.94 45.4819 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63600 382.2324 1156.6179 1706.7177 64.7849 -254612.6982 28426.1258 79.0488 0.0000 18553.0694 -204244.1014 160.9018 -222797.1708 -204187.4993 160.9018 -19.6351 19.3804 535394.7126 -19.6351 19.3804 PRESSURE: 63640 -5.43732 -31.974 62.6315 -179.84 59.9822 15.7457 139.697 -90.1027 125.365 GPRESSURE: 63640 41.1006 -75.2678 -34.8576 -141.095 95.0958 -12.5979 178.25 -55.3567 152.587 PRESSAVG: 63640 -49.3095 24.8908 -36.6335 -115.694 -39.9258 15.1086 20.4512 -48.2414 41.0599 GPRESSAVG: 63640 -44.6965 12.8309 -23.8539 -111.231 -42.6044 16.9128 15.173 -45.7051 39.4887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63640 CPU: 166.49, 0.00254863/step Wall: 166.49, 0.00254863/step, 0.000396454 hours remaining, 208.339844 MB of memory in use. ENERGY: 63640 375.4671 1191.9608 1682.7837 60.7802 -254800.4365 28560.4050 79.0232 0.0000 18606.8166 -204243.1999 161.3680 -222850.0165 -204184.6790 161.5432 59.9701 96.2610 534853.1238 -16.0585 -15.9374 PRESSURE: 63680 12.9275 32.9276 -164.9 -83.5464 -369.425 -32.6582 -67.4392 -107.692 95.6053 GPRESSURE: 63680 50.4852 27.9112 -153.418 -142.215 -329.567 21.9529 -48.5404 -201.347 139.494 PRESSAVG: 63680 60.4969 3.81305 4.04165 -139.55 -133.247 78.3088 93.1899 -19.2325 43.5389 GPRESSAVG: 63680 61.3748 3.67333 3.76676 -144.581 -134.025 70.6871 88.1076 -20.2767 43.7584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63680 CPU: 166.591, 0.00254092/step Wall: 166.591, 0.00254092/step, 0.000367021 hours remaining, 208.339844 MB of memory in use. ENERGY: 63680 374.1880 1186.9019 1688.4261 61.4758 -254645.4388 28418.2423 80.2176 0.0000 18615.5632 -204220.4238 161.4438 -222835.9870 -204162.6717 160.6982 -86.9639 -46.5293 535176.8354 -9.7369 -9.6305 PRESSURE: 63720 40.8339 -184.104 167.925 -278.472 11.2493 53.9164 239.045 -2.52411 68.6712 GPRESSURE: 63720 45.3249 -147.978 255.399 -337.564 68.8821 151.906 178.22 -35.2657 113.162 PRESSAVG: 63720 95.0024 5.6043 42.1129 -82.573 -133.911 -42.872 138.192 -111.358 89.8104 GPRESSAVG: 63720 92.8395 12.4969 43.1193 -80.016 -131.075 -35.7241 140.158 -116.542 88.9914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63720 CPU: 166.693, 0.0025414/step Wall: 166.693, 0.0025414/step, 0.000338854 hours remaining, 208.339844 MB of memory in use. ENERGY: 63720 367.9647 1189.4194 1688.8503 63.3795 -254711.5041 28604.0157 85.5501 0.0000 18567.2642 -204145.0603 161.0249 -222712.3245 -204092.6374 161.1129 40.2515 75.7896 535397.6076 16.9673 16.9187 PRESSURE: 63760 -152.796 -60.1442 90.2716 -99.5804 -97.8841 -243.409 100.398 -291.577 -103.262 GPRESSURE: 63760 -122.762 -64.0129 107.36 -89.2614 -58.5518 -193.7 58.8666 -318.797 -68.4625 PRESSAVG: 63760 4.18207 8.22341 50.8365 -64.4602 -39.2594 -17.8707 92.314 -61.7362 22.1005 GPRESSAVG: 63760 5.49396 5.61881 49.7927 -65.3868 -42.1398 -19.8082 94.3275 -59.3456 22.7255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63760 CPU: 166.795, 0.00254179/step Wall: 166.795, 0.00254179/step, 0.000310663 hours remaining, 208.339844 MB of memory in use. ENERGY: 63760 391.5197 1186.8355 1671.9117 56.3777 -254666.9428 28376.5611 81.0274 0.0000 18788.9790 -204113.7307 162.9478 -222902.7097 -204056.5501 161.5902 -117.9804 -83.2588 535664.9491 -4.3256 -4.6401 PRESSURE: 63800 -76.2011 -27.5231 87.3235 -124.076 67.8936 -21.5678 80.0931 -57.331 73.8512 GPRESSURE: 63800 -68.4305 -69.9961 60.582 -46.7573 155.444 -3.413 24.2972 -62.9124 84.7063 PRESSAVG: 63800 -31.9682 30.8873 133.681 -25.4112 82.6049 -24.3368 123.373 -62.8926 46.594 GPRESSAVG: 63800 -39.4193 37.0312 137.983 -29.9244 89.2751 -19.7251 122.254 -64.7886 48.9209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63800 CPU: 166.896, 0.00253687/step Wall: 166.896, 0.00253688/step, 0.000281875 hours remaining, 208.339844 MB of memory in use. ENERGY: 63800 385.3223 1188.3019 1687.2723 57.8017 -254593.4284 28502.1294 81.0566 0.0000 18598.6782 -204092.8661 161.2974 -222691.5443 -204035.6656 161.9556 21.8479 57.2398 535429.3401 32.4102 32.9255 PRESSURE: 63840 -303.054 -40.6664 -28.7511 -104.619 -259.332 73.0265 -29.2706 50.5092 -240.519 GPRESSURE: 63840 -266.93 -46.3967 -143.514 -49.4963 -201.524 12.1781 -9.30651 89.1973 -224.315 PRESSAVG: 63840 6.06473 -29.4341 -10.365 -120.966 59.6627 -17.1613 -17.0514 -49.3351 -34.5365 GPRESSAVG: 63840 11.3405 -38.2757 -16.2906 -113.213 54.2696 -24.6968 -16.2407 -50.0692 -35.4684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63840 CPU: 166.998, 0.00254482/step Wall: 166.998, 0.00254482/step, 0.000254482 hours remaining, 208.339844 MB of memory in use. ENERGY: 63840 398.6343 1179.8233 1680.8404 53.7784 -254311.6054 28205.4822 80.0143 0.0000 18664.1947 -204048.8377 161.8656 -222713.0323 -203991.0605 161.5176 -267.6351 -230.9229 536182.4131 10.3970 10.0472 PRESSURE: 63880 -81.9869 -9.50849 -3.166 -65.8848 -42.0153 -68.3002 8.59365 -88.083 11.4867 GPRESSURE: 63880 -53.6727 18.3981 12.8347 -151.242 14.9331 -116.201 -19.9908 -62.5059 37.7137 PRESSAVG: 63880 -119.123 41.4519 27.9006 -16.3655 -60.4468 -37.1473 29.0806 -61.5985 150.543 GPRESSAVG: 63880 -123.908 43.0427 32.0249 -11.6618 -51.2076 -32.5459 32.2194 -55.3713 146.175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63880 CPU: 167.1, 0.00255641/step Wall: 167.1, 0.00255641/step, 0.000227236 hours remaining, 208.339844 MB of memory in use. ENERGY: 63880 378.0119 1214.5485 1687.4905 63.7338 -254596.4121 28403.7944 74.6791 0.0000 18706.6819 -204067.4721 162.2340 -222774.1540 -204006.1457 161.8297 -37.5051 -0.3420 535612.5584 -9.6756 -9.6469 PRESSURE: 63920 118.343 -9.98026 -39.7019 -28.5899 129.177 -38.603 -57.421 -89.6294 118.998 GPRESSURE: 63920 132.926 50.532 -41.3633 -37.7023 173.272 -78.5181 -47.3108 -47.6811 167.411 PRESSAVG: 63920 3.15874 18.2923 -48.3728 -12.9405 -25.6099 -2.68749 -50.3006 -32.5976 30.355 GPRESSAVG: 63920 5.9172 25.3737 -58.2588 -21.5353 -33.0071 -9.6851 -47.9178 -31.968 34.2455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63920 CPU: 167.202, 0.00254834/step Wall: 167.202, 0.00254834/step, 0.000198204 hours remaining, 208.339844 MB of memory in use. ENERGY: 63920 391.8863 1189.7427 1693.6375 59.6711 -254796.6305 28676.2533 78.8765 0.0000 18678.5911 -204027.9720 161.9904 -222706.5631 -203972.8195 161.7960 122.1727 157.8699 535109.4610 2.6346 2.3852 PRESSURE: 63960 -135.96 -69.4056 -15.1921 -138.44 -40.3219 -19.0589 -68.8493 -60.5421 15.8651 GPRESSURE: 63960 -112.976 -23.1181 -17.8019 -109.813 -6.26911 -25.3072 -31.6064 -58.2013 72.1495 PRESSAVG: 63960 -93.4717 75.8919 24.1375 41.4759 82.8995 14.4435 -15.8322 -37.9171 18.2122 GPRESSAVG: 63960 -93.4691 73.0081 23.7784 47.854 81.4006 17.7141 -12.2465 -44.2245 20.3424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63960 CPU: 167.304, 0.00254708/step Wall: 167.304, 0.00254708/step, 0.000169806 hours remaining, 208.339844 MB of memory in use. ENERGY: 63960 383.0746 1194.1731 1690.8552 56.4709 -254433.2294 28384.5558 79.4348 0.0000 18642.3851 -204002.2800 161.6764 -222644.6651 -203945.5597 161.5675 -53.4721 -15.6986 535676.3388 2.5467 2.7580 PRESSURE: 64000 68.0914 139.547 49.7183 29.957 154.253 -40.1906 65.2931 -61.7887 119.797 GPRESSURE: 64000 125.023 115.174 37.5458 -64.7099 182.098 1.4826 25.0404 -3.47046 147.91 PRESSAVG: 64000 -33.5181 37.9486 -2.63103 -55.7347 -7.76178 -6.26443 -35.4026 -40.7818 62.1801 GPRESSAVG: 64000 -30.3091 32.4249 -1.94144 -54.5064 -11.2129 -6.42159 -38.4087 -35.1255 62.215 TIMING: 64000 CPU: 167.408, 0.00259874/step Wall: 167.408, 0.00259874/step, 0.000144374 hours remaining, 208.339844 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: 64000 427.8598 1160.3335 1687.0300 68.5130 -254785.0487 28569.8606 79.8583 0.0000 18795.0477 -203996.5457 163.0004 -222791.5934 -203940.7606 162.0125 114.0471 151.6770 534881.6565 6.9667 6.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64040 -253.631 -27.5605 23.6657 -158.642 -262.71 -181.633 118.605 -154.95 68.7973 GPRESSURE: 64040 -207.042 -10.3874 16.949 -190.35 -231.49 -187.301 159.456 -131.705 103.253 PRESSAVG: 64040 -51.0853 60.729 19.3168 -57.389 -5.20943 -41.6538 85.1378 -35.4401 47.825 GPRESSAVG: 64040 -53.1801 62.8055 23.8874 -65.0529 -1.82741 -35.6703 77.2818 -43.5215 47.2631 TIMING: 64040 CPU: 167.528, 0.00300474/step Wall: 167.528, 0.00300474/step, 0.000133544 hours remaining, 208.339844 MB of memory in use. ENERGY: 64040 383.9484 1197.0064 1692.3800 61.5724 -254351.6970 28238.0136 76.4865 0.0000 18731.2436 -203971.0460 162.4471 -222702.2896 -203912.6094 162.3512 -149.1812 -111.7595 535463.4397 -2.8232 -2.5815 PRESSURE: 64080 -93.1543 114.659 56.6167 12.7665 -192.385 -86.5269 112.136 -19.335 59.7293 GPRESSURE: 64080 -52.3711 110.65 62.2233 -47.7089 -160.991 -90.189 39.7841 -3.47904 96.6671 PRESSAVG: 64080 10.2945 7.79568 72.1747 -113.876 29.084 -84.0715 155.671 -40.8982 56.9141 GPRESSAVG: 64080 12.6851 2.20674 66.4515 -108.651 26.9556 -84.6194 158.513 -41.1051 56.2255 TIMING: 64080 CPU: 167.63, 0.0025534/step Wall: 167.63, 0.0025534/step, 8.51132e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 64080 370.6216 1196.8403 1664.5310 56.4638 -254405.8965 28352.8300 76.7642 0.0000 18779.8129 -203908.0328 162.8683 -222687.8456 -203851.3049 162.1838 -75.2698 -38.8983 535106.6246 32.0976 31.9554 PRESSURE: 64120 -50.2656 -66.3294 65.6502 -64.5228 -112.043 -12.7974 65.152 107.408 96.7085 GPRESSURE: 64120 -67.1485 -33.7351 65.154 -104.489 -53.7818 -62.3546 113.1 226.843 160.536 PRESSAVG: 64120 -49.3155 -26.8414 38.4827 -78.6979 -141.636 -59.8818 54.0004 38.64 108.681 GPRESSAVG: 64120 -52.9804 -14.6124 46.231 -78.9203 -139.698 -59.3491 54.3325 43.6253 110.562 TIMING: 64120 CPU: 167.732, 0.00254302/step Wall: 167.732, 0.00254302/step, 5.65115e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 64120 388.6923 1197.2961 1685.4297 59.6195 -254356.2713 28327.2331 83.9890 0.0000 18716.8237 -203897.1878 162.3220 -222614.0115 -203839.4589 162.0328 -21.8667 13.2019 534761.0939 -27.4235 -27.3721 PRESSURE: 64160 -169.054 84.3668 84.9283 99.0254 -140.694 -55.8274 17.2126 79.9731 -188.734 GPRESSURE: 64160 -181.796 114.288 49.9812 63.721 -111.455 -71.2105 60.5061 10.4105 -93.2797 PRESSAVG: 64160 -8.60993 9.07668 51.002 31.3902 56.6013 -22.8728 19.5113 113.528 12.0326 GPRESSAVG: 64160 -10.5354 4.96768 50.2368 27.0941 59.4979 -21.4562 14.1166 111.358 11.3175 TIMING: 64160 CPU: 167.834, 0.00254638/step Wall: 167.834, 0.00254638/step, 2.82932e-05 hours remaining, 208.339844 MB of memory in use. ENERGY: 64160 401.2411 1179.5930 1692.3708 61.7239 -253975.9524 28063.7868 81.1092 0.0000 18650.0811 -203846.0464 161.7432 -222496.1276 -203792.3673 162.3498 -166.1606 -128.8436 535491.6569 20.0080 20.0933 LDB: ============= START OF LOAD BALANCING ============== 171.423 LDB: ============== END OF LOAD BALANCING =============== 171.424 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 171.425 PRESSURE: 64200 45.5085 -79.1628 3.15158 -40.5534 56.2546 60.832 -89.7665 118.076 189.836 GPRESSURE: 64200 40.8421 -32.3376 32.9377 -75.8088 117.901 -7.1477 -84.2506 131.317 246.048 PRESSAVG: 64200 30.6589 -16.6149 124.836 10.2213 -34.2852 -130.415 43.7081 -30.786 63.6262 GPRESSAVG: 64200 32.6384 -11.287 121.034 12.6437 -35.3759 -135.919 49.8234 -32.3335 63.2719 TIMING: 64200 CPU: 167.938, 0.0026027/step Wall: 167.938, 0.0026027/step, 0 hours remaining, 209.675781 MB of memory in use. ENERGY: 64200 411.2319 1175.3946 1682.0448 62.9976 -254379.6333 28469.7012 81.6549 0.0000 18654.2758 -203842.3326 161.7796 -222496.6084 -203783.8444 162.2692 97.1998 134.9304 534443.9916 19.9999 20.1781 TCL: Setting parameter langevintemp to 166 TCL: Setting parameter langevinpistontemp to 166 TCL: Running for 600 steps PRESSURE: 64200 46.5798 -79.5501 4.39134 -40.9404 57.4499 63.5905 -88.5267 120.835 186.011 GPRESSURE: 64200 41.5985 -32.2676 32.8718 -75.7385 117.905 -7.55308 -84.3164 130.912 245.902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 64200 411.2319 1175.3946 1682.0448 62.9976 -254379.6340 28469.7013 81.6549 0.0000 18653.7120 -203842.8970 161.7747 -222496.6090 -203787.4948 161.7747 96.6803 135.1352 534443.9916 96.6803 135.1352 PRESSURE: 64240 -183.099 -27.9838 85.9175 -20.9747 -16.6548 -96.6889 -29.4751 -141.633 171.665 GPRESSURE: 64240 -118.337 -106.323 -3.7071 -50.6242 44.6348 -93.9785 55.6489 -77.5621 162.308 PRESSAVG: 64240 -75.3925 -73.4307 44.2968 -54.6735 17.7606 -55.3278 -71.8608 -44.3925 53.6073 GPRESSAVG: 64240 -73.4582 -76.1327 42.1778 -58.8746 18.5015 -57.5069 -69.9664 -41.4908 49.3361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64240 CPU: 168.046, 0.00255789/step Wall: 168.046, 0.00255789/step, 0.000397894 hours remaining, 209.746094 MB of memory in use. ENERGY: 64240 383.6882 1204.6036 1687.0244 66.5558 -254272.0950 28233.9959 82.1221 0.0000 18776.4168 -203837.6880 162.8388 -222614.1049 -203781.3689 162.5607 -9.3629 29.5352 535074.0202 -1.3415 -1.8735 PRESSURE: 64280 -137.078 -46.7501 71.6324 -37.6045 -140.412 27.9619 -41.0768 -75.5759 97.9229 GPRESSURE: 64280 -102.582 -57.8854 110.933 76.2897 -51.2262 18.6587 -19.3028 -33.77 90.28 PRESSAVG: 64280 -82.1301 65.5075 20.3835 67.7624 71.1322 16.8958 -86.8995 -71.2175 69.836 GPRESSAVG: 64280 -81.6285 64.0981 21.2912 74.662 72.7502 12.6375 -87.0437 -60.0102 66.4847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64280 CPU: 168.148, 0.0025497/step Wall: 168.148, 0.0025497/step, 0.00036829 hours remaining, 209.746094 MB of memory in use. ENERGY: 64280 391.8165 1189.4137 1689.6593 62.6982 -254308.8616 28383.0691 80.8651 0.0000 18691.0063 -203820.3335 162.0981 -222511.3397 -203763.9896 162.6570 -59.8556 -21.1760 535468.1436 19.6127 19.2021 LDB: ============= START OF LOAD BALANCING ============== 171.684 LDB: Largest compute 5841 load 0.017851 is 14.8% of average load 0.120290 LDB: Average compute 0.001340 is 1.1% of average load 0.120290 LDB: TIME 171.688 LOAD: AVG 0.12029 MAX 0.166457 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 209.746 MB LDB: TIME 171.688 LOAD: AVG 0.12029 MAX 0.166457 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 209.82 MB LDB: TIME 171.688 LOAD: AVG 0.12029 MAX 0.166457 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 209.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 171.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 171.695 PRESSURE: 64320 -386.07 97.4821 16.5087 116.725 -121.79 -85.5164 -48.0148 -145.781 -95.0223 GPRESSURE: 64320 -308.761 57.1322 27.1114 51.9577 -116.179 -27.7458 11.7026 -152.866 -67.0815 PRESSAVG: 64320 -110.126 11.4568 142.108 23.9558 8.02789 79.6282 42.702 -9.13846 111.138 GPRESSAVG: 64320 -116.51 15.299 141.777 20.9139 12.0305 88.3706 45.6555 -17.1618 113.332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64320 CPU: 168.262, 0.00283311/step Wall: 168.262, 0.00283311/step, 0.000377748 hours remaining, 208.761719 MB of memory in use. ENERGY: 64320 411.5962 1205.7677 1682.0645 60.4621 -254106.8685 28204.4759 81.0289 0.0000 18665.1301 -203796.3431 161.8737 -222461.4732 -203738.0525 162.0587 -200.9610 -164.0071 535595.3590 3.0133 2.9507 PRESSURE: 64360 57.5988 128.294 81.1989 90.8456 94.3058 67.8287 85.6209 76.8836 61.6067 GPRESSURE: 64360 46.806 201.179 161.841 41.5927 139.832 58.6285 109.181 115.127 139.385 PRESSAVG: 64360 -112.109 81.6098 21.1125 64.1485 64.9743 -29.1352 0.459845 -52.5244 52.1024 GPRESSAVG: 64360 -108.819 76.8582 19.5601 67.3978 62.5966 -30.7716 -2.11508 -55.7892 52.3709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64360 CPU: 168.363, 0.00254199/step Wall: 168.363, 0.00254199/step, 0.000310688 hours remaining, 208.960938 MB of memory in use. ENERGY: 64360 400.0905 1244.4385 1690.6056 62.9713 -254427.9765 28447.7087 79.5277 0.0000 18716.2898 -203786.3443 162.3174 -222502.6341 -203730.1411 163.0255 71.1704 108.6742 534937.7453 1.6559 2.0496 PRESSURE: 64400 -87.1665 -11.3148 180.883 -56.2387 -47.0647 41.5173 227.248 76.0252 -19.9371 GPRESSURE: 64400 -63.5184 -69.0194 242.997 -79.5595 -20.4779 11.9946 134.37 75.1221 28.6151 PRESSAVG: 64400 -34.0927 52.741 154.438 21.2138 1.68195 26.7212 179.641 54.2477 37.544 GPRESSAVG: 64400 -36.0991 55.471 160.712 14.8883 2.59931 19.9798 175.825 56.9074 39.6644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64400 CPU: 168.465, 0.00255266/step Wall: 168.465, 0.00255267/step, 0.000283629 hours remaining, 208.960938 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: 64400 379.4244 1170.9554 1696.1997 57.2907 -254248.6300 28295.3950 74.2405 0.0000 18844.6602 -203730.4640 163.4307 -222575.1242 -203673.5854 162.6684 -51.3894 -18.4604 535438.5221 1.7111 2.0549 PRESSURE: 64440 -303.503 136.721 -107.801 46.977 53.953 28.0544 -86.8632 61.9019 -41.3337 GPRESSURE: 64440 -266.798 156.544 -101.455 60.807 87.1184 32.2173 -12.7474 87.3382 0.0374939 PRESSAVG: 64440 -34.8671 -33.6616 -23.1502 -99.7857 -7.4245 -52.9219 22.4752 -23.2271 3.26913 GPRESSAVG: 64440 -34.2204 -28.5582 -26.443 -97.8972 -8.79594 -50.429 21.3894 -21.9006 3.8321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64440 CPU: 168.568, 0.00255493/step Wall: 168.568, 0.00255493/step, 0.000255493 hours remaining, 208.960938 MB of memory in use. ENERGY: 64440 380.4894 1206.4801 1676.8235 61.0784 -254148.5150 28281.9743 75.5222 0.0000 18685.6252 -203780.5219 162.0514 -222466.1470 -203722.9455 162.7125 -96.9611 -59.8807 535609.9667 -13.0075 -13.0614 PRESSURE: 64480 22.7481 25.7811 119.139 -66.7275 -136.62 87.5215 143.685 93.9482 138.943 GPRESSURE: 64480 56.9607 28.7531 88.8024 -61.7499 -106.057 106.187 136.189 46.3736 178.449 PRESSAVG: 64480 -77.313 89.8862 58.8115 -3.64969 -10.5781 53.8777 76.0009 75.8934 119.978 GPRESSAVG: 64480 -76.4149 83.5745 59.8102 4.74488 -12.8725 55.7696 79.4377 69.4354 120.789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64480 CPU: 168.67, 0.00254949/step Wall: 168.67, 0.00254949/step, 0.000226621 hours remaining, 208.960938 MB of memory in use. ENERGY: 64480 378.9959 1198.1257 1684.7131 64.3759 -254324.0504 28444.1742 75.4013 0.0000 18708.8018 -203769.4624 162.2524 -222478.2642 -203714.9076 162.5909 8.3570 43.1174 535578.4164 10.6957 10.5006 PRESSURE: 64520 -131.669 49.2334 -24.3017 -11.3188 184.573 66.8107 41.2857 67.154 91.3735 GPRESSURE: 64520 -106.603 30.2719 -43.1461 -82.5909 233.813 90.0156 57.7801 18.4136 116.644 PRESSAVG: 64520 -125.999 31.7557 -48.8463 -56.39 69.2967 37.8748 -2.5284 42.7719 106.744 GPRESSAVG: 64520 -127.623 33.2691 -57.7468 -66.0721 72.3271 32.2954 2.49112 44.6692 105.871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64520 CPU: 168.771, 0.00254879/step Wall: 168.771, 0.00254879/step, 0.000198239 hours remaining, 208.960938 MB of memory in use. ENERGY: 64520 389.7952 1198.1799 1689.1310 57.3500 -254405.9690 28448.1147 70.9340 0.0000 18821.4933 -203730.9709 163.2298 -222552.4642 -203670.9765 163.1826 48.0927 81.2845 535063.4596 16.6807 16.8583 PRESSURE: 64560 21.3316 50.5508 104.117 32.6868 0.948645 -52.3912 99.7218 -95.2013 85.9046 GPRESSURE: 64560 67.9386 37.7066 106.274 -11.5067 61.2002 -7.03737 116.245 -48.1731 86.9375 PRESSAVG: 64560 -101.955 25.073 73.3496 -14.0428 70.2107 -12.3666 114.275 -36.8728 88.7452 GPRESSAVG: 64560 -100.57 28.5377 78.2558 -14.3078 67.0518 -7.04579 107.816 -33.6886 89.9397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64560 CPU: 168.873, 0.00254987/step Wall: 168.873, 0.00254987/step, 0.000169992 hours remaining, 208.960938 MB of memory in use. ENERGY: 64560 393.1662 1192.6014 1683.0019 63.3730 -254199.6367 28414.4815 75.5254 0.0000 18656.4230 -203721.0643 161.7982 -222377.4873 -203666.7540 162.6347 36.0616 72.0254 534929.6388 19.0003 18.8070 PRESSURE: 64600 -168.012 -28.0941 -72.2926 -30.2543 -36.673 -61.062 -107.424 -76.3388 317.312 GPRESSURE: 64600 -89.1583 -35.8902 30.0975 12.6448 -29.0462 -18.8705 -139.62 -130.105 336.367 PRESSAVG: 64600 -118.271 54.0337 -26.8132 46.442 -16.2267 -40.4837 -54.2322 -67.997 72.9858 GPRESSAVG: 64600 -116.377 45.1977 -19.5724 47.7771 -15.6209 -35.3893 -52.3883 -67.181 70.3264 TIMING: 64600 CPU: 168.975, 0.00254402/step Wall: 168.975, 0.00254402/step, 0.000141334 hours remaining, 208.960938 MB of memory in use. ENERGY: 64600 383.1969 1184.6967 1684.7228 66.6641 -254261.7496 28377.8676 74.4737 0.0000 18771.1012 -203719.0265 162.7927 -222490.1277 -203662.2658 162.7439 37.5422 72.7209 535189.7728 -20.5041 -20.5571 PRESSURE: 64640 -97.0534 -110.731 -86.0258 -62.1559 -8.18477 28.8579 -56.7898 54.7199 -203.892 GPRESSURE: 64640 -85.6579 -135.358 -97.0946 67.5819 1.14446 3.19342 16.981 171.377 -127.529 PRESSAVG: 64640 -37.1311 -3.02265 -24.5715 18.7421 -28.4314 48.4545 -29.2391 52.3402 76.7052 GPRESSAVG: 64640 -39.0079 6.42296 -23.2497 14.3858 -29.0181 36.8172 -27.7488 51.8025 79.3283 TIMING: 64640 CPU: 169.077, 0.00255462/step Wall: 169.077, 0.00255462/step, 0.000113538 hours remaining, 208.960938 MB of memory in use. ENERGY: 64640 391.1349 1206.6283 1676.7142 55.7513 -254201.6633 28245.3031 83.2158 0.0000 18893.9230 -203648.9926 163.8579 -222542.9156 -203590.9426 163.4642 -103.0435 -70.6807 535431.1600 3.7142 3.7674 PRESSURE: 64680 -164.583 -82.6515 -30.0783 -35.952 -2.14279 77.8535 -24.879 77.8208 59.1664 GPRESSURE: 64680 -97.3699 -16.2067 -54.6135 -48.9471 18.0409 61.4639 85.5741 52.6051 81.7103 PRESSAVG: 64680 -16.078 -46.3295 -39.49 -4.94878 50.9776 -1.02389 -19.465 20.9507 39.6561 GPRESSAVG: 64680 -15.4544 -49.2411 -53.581 -4.14156 54.4833 4.42092 -13.3153 16.9409 35.7486 TIMING: 64680 CPU: 169.18, 0.00255506/step Wall: 169.18, 0.00255506/step, 8.51686e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 64680 382.8682 1172.0248 1665.4058 64.8735 -254180.2414 28396.3870 77.0565 0.0000 18792.5848 -203629.0408 162.9790 -222421.6256 -203573.2218 163.0387 -35.8530 0.7938 535164.1114 24.8519 24.9258 PRESSURE: 64720 -231.263 -34.8783 -107.263 -49.2739 161.127 51.9835 -149.468 -20.3338 77.6002 GPRESSURE: 64720 -193.068 -56.9824 -89.1885 -26.3777 179.059 2.52813 -182.09 -28.3718 132.692 PRESSAVG: 64720 -100.391 -36.9685 -65.5292 -9.23202 -37.4302 21.9312 -77.7331 -16.0666 -12.7552 GPRESSAVG: 64720 -100.139 -30.5082 -60.1287 -15.1312 -42.3969 21.089 -83.46 -14.1724 -7.76182 TIMING: 64720 CPU: 169.282, 0.00255065/step Wall: 169.282, 0.00255065/step, 5.6681e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 64720 394.8465 1192.3713 1696.6300 61.8982 -254179.0654 28417.2807 76.6298 0.0000 18679.6440 -203659.7650 161.9996 -222339.4089 -203603.1376 163.1625 2.4881 39.5611 535246.8955 -50.1922 -50.0992 PRESSURE: 64760 -156.484 42.2857 -0.0356247 66.3238 -93.1933 -20.2937 -60.9953 -80.7483 -121.791 GPRESSURE: 64760 -131.716 64.0104 65.5946 -6.77062 -53.9503 -4.01575 -94.1952 -87.8369 -83.9668 PRESSAVG: 64760 -108.123 -3.77935 27.3501 -7.38997 120.123 68.1151 -27.0185 -2.33024 43.8707 GPRESSAVG: 64760 -113.235 -15.9657 37.517 1.04336 122.225 72.2541 -30.1819 -7.28307 46.4378 TIMING: 64760 CPU: 169.384, 0.00255929/step Wall: 169.384, 0.00255929/step, 2.84366e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 64760 391.5391 1177.1333 1695.0565 68.3103 -254294.5784 28402.5079 77.4131 0.0000 18855.3738 -203627.2443 163.5236 -222482.6182 -203571.5921 163.3775 -123.8226 -89.8777 535452.6547 18.6236 18.4759 PRESSURE: 64800 26.8612 -90.5865 22.2268 -88.2849 59.6605 48.915 -23.8569 -12.6444 11.2534 GPRESSURE: 64800 51.4134 -145.698 44.0295 -6.8689 119.846 81.9347 -78.461 -30.8911 39.217 PRESSAVG: 64800 1.38867 11.403 0.128499 34.5361 -8.78999 39.7356 -49.7488 -18.3898 18.6036 GPRESSAVG: 64800 3.27885 11.6052 0.664418 43.7222 -6.724 37.696 -56.6755 -13.4743 15.1481 TIMING: 64800 CPU: 169.487, 0.0025624/step Wall: 169.487, 0.0025624/step, 0 hours remaining, 208.960938 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: 64800 395.4829 1184.6941 1694.3369 65.7796 -254391.9090 28498.5221 84.0771 0.0000 18902.2803 -203566.7361 163.9304 -222469.0163 -203507.7872 163.4560 32.5917 70.1588 535281.5502 3.7341 3.9010 TCL: Setting parameter langevintemp to 167 TCL: Setting parameter langevinpistontemp to 167 TCL: Running for 600 steps PRESSURE: 64800 25.0783 -88.8542 21.2205 -86.5526 56.9051 50.3517 -24.8634 -11.2073 13.673 GPRESSURE: 64800 51.7309 -145.598 43.6282 -6.76847 120.084 81.7089 -78.8626 -31.1164 39.3368 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64800 395.4829 1184.6941 1694.3369 65.7796 -254391.9080 28498.5221 84.0771 0.0000 18901.7091 -203567.3061 163.9254 -222469.0153 -203511.8737 163.9254 31.8855 70.3840 535281.5502 31.8855 70.3840 PRESSURE: 64840 -101.668 28.8059 132.691 7.75944 -173.025 48.542 102.382 -17.1168 -64.2829 GPRESSURE: 64840 -30.0284 37.8079 107.398 -15.1224 -133.749 117.692 140.924 -62.9021 -63.6927 PRESSAVG: 64840 -49.1303 -65.2524 111.764 -77.1159 26.029 44.9382 75.1022 -9.60789 24.1786 GPRESSAVG: 64840 -49.2769 -58.8524 106.375 -85.244 29.5336 48.7879 85.7043 -16.7053 21.4619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64840 CPU: 169.594, 0.00254317/step Wall: 169.594, 0.00254317/step, 0.000395604 hours remaining, 208.960938 MB of memory in use. ENERGY: 64840 396.0675 1202.0619 1688.3802 59.9371 -254161.5564 28254.3141 78.3448 0.0000 18871.9862 -203610.4645 163.6677 -222482.4507 -203551.9953 163.5696 -112.9919 -75.8232 535593.2491 0.3591 0.5729 PRESSURE: 64880 -25.7341 8.46001 138.35 -2.94839 141.507 62.5471 88.9217 3.41512 -39.3912 GPRESSURE: 64880 52.3569 -1.86573 89.2249 12.6876 169.784 -1.88216 44.6623 25.7356 -39.2903 PRESSAVG: 64880 -86.1874 76.1683 107.733 58.6164 53.8435 83.8323 61.5032 12.8326 42.8781 GPRESSAVG: 64880 -84.7734 70.5363 105.091 61.1955 50.421 80.9859 57.4055 16.974 43.7402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64880 CPU: 169.696, 0.00254602/step Wall: 169.696, 0.00254601/step, 0.000367758 hours remaining, 208.960938 MB of memory in use. ENERGY: 64880 401.0205 1194.3416 1665.7131 60.9792 -254108.3108 28304.5501 74.1721 0.0000 18844.3650 -203563.1693 163.4281 -222407.5342 -203503.0671 163.1986 25.4607 60.9503 535455.2604 3.5114 3.1293 PRESSURE: 64920 -279.314 61.6 23.0723 56.0294 -208.091 -105.758 -30.834 -197.093 -173.549 GPRESSURE: 64920 -233.216 38.5244 -17.9857 30.2576 -178.512 -225.846 -52.3138 -176.126 -146.5 PRESSAVG: 64920 14.919 3.55556 -6.32964 -0.267802 5.96165 -19.4359 -57.0115 -95.2772 23.3172 GPRESSAVG: 64920 13.8994 4.17254 -8.21846 -2.07045 2.00239 -17.3448 -57.2351 -101.957 27.7766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64920 CPU: 169.798, 0.00254396/step Wall: 169.798, 0.00254396/step, 0.000339195 hours remaining, 208.960938 MB of memory in use. ENERGY: 64920 373.5294 1196.5162 1679.6774 58.4449 -253752.3131 27927.6967 81.9429 0.0000 18874.7932 -203559.7124 163.6920 -222434.5056 -203499.5943 163.4402 -220.3179 -186.0757 536368.3054 14.7326 14.5595 PRESSURE: 64960 8.01858 -4.30733 106.612 -44.2113 73.3729 80.315 63.4418 24.0398 141.963 GPRESSURE: 64960 37.279 50.6816 127.686 2.91628 86.1868 99.8677 -13.4363 75.8575 206.539 PRESSAVG: 64960 -18.0345 113.059 36.9828 92.962 -36.2816 46.1644 -12.4067 -35.2227 59.7319 GPRESSAVG: 64960 -18.4223 112.974 50.1939 94.5626 -34.6207 42.9899 -10.1194 -32.7143 58.1598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64960 CPU: 169.9, 0.00255158/step Wall: 169.9, 0.00255158/step, 0.00031186 hours remaining, 208.960938 MB of memory in use. ENERGY: 64960 379.5543 1207.5163 1667.0828 66.0360 -254337.1302 28484.3673 81.5505 0.0000 18895.6111 -203555.4119 163.8725 -222451.0230 -203498.3520 163.5408 74.4515 110.0015 535152.7926 1.8053 1.7056 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES PRESSURE: 65000 -187.379 67.9345 -40.0586 26.8475 -132.478 -73.3842 30.9368 -130.024 5.22796 GPRESSURE: 65000 -157.492 11.8264 -81.5091 63.1957 -110.635 -91.1504 23.5315 -124.242 58.6916 PRESSAVG: 65000 -183.713 52.4854 -26.0538 11.606 10.9898 80.3732 -13.5772 34.8983 107.648 GPRESSAVG: 65000 -183.11 54.9886 -39.7133 12.7495 12.4071 78.2069 -10.9389 40.76 105.472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65000 CPU: 170.081, 0.00453179/step Wall: 170.081, 0.00453179/step, 0.000503532 hours remaining, 208.960938 MB of memory in use. ENERGY: 65000 401.6598 1164.3680 1679.9404 60.3057 -254022.7426 28139.9336 86.0589 0.0000 18918.8043 -203571.6720 164.0737 -222490.4763 -203512.5475 163.6368 -104.8763 -69.8119 535871.4040 -21.6916 -21.7435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65040 108.799 -67.97 -7.04133 -80.3421 81.1117 57.6993 120.162 -0.751275 -55.6029 GPRESSURE: 65040 120.376 -19.3936 -33.7105 -60.9877 108.963 75.7333 157.362 37.1344 17.5656 PRESSAVG: 65040 69.4911 28.8314 -86.3313 -0.191993 3.02704 -34.3591 16.9877 -92.3369 -2.90606 GPRESSAVG: 65040 72.2874 28.0469 -81.8605 -3.13966 0.975563 -33.4519 8.47121 -94.2518 -4.00583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65040 CPU: 170.19, 0.00271725/step Wall: 170.19, 0.00271725/step, 0.000271725 hours remaining, 208.960938 MB of memory in use. ENERGY: 65040 367.1552 1181.5743 1693.5156 64.4840 -254299.4171 28393.0927 81.6763 0.0000 18929.4948 -203588.4243 164.1664 -222517.9191 -203527.0269 163.2651 44.7691 82.3015 535395.7372 23.2040 23.0857 PRESSURE: 65080 -87.0909 28.2151 -151.284 45.0614 150.721 8.70112 9.02814 -21.8318 325.496 GPRESSURE: 65080 -44.5869 -37.2445 -164.456 88.1805 232.31 22.6058 52.6709 14.6069 320.599 PRESSAVG: 65080 -41.5321 60.854 -51.6574 66.0162 -45.9465 78.3867 94.1087 26.981 5.60506 GPRESSAVG: 65080 -46.8567 54.7876 -57.0543 74.3201 -43.2174 79.2664 102.41 24.5413 8.68109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65080 CPU: 170.292, 0.00256117/step Wall: 170.292, 0.00256117/step, 0.00022766 hours remaining, 208.960938 MB of memory in use. ENERGY: 65080 391.1496 1197.0228 1701.4836 59.2827 -254494.5102 28677.5458 84.2617 0.0000 18801.3937 -203582.3704 163.0554 -222383.7641 -203524.5964 163.2713 129.7087 169.4407 535354.4024 -27.2912 -27.1310 PRESSURE: 65120 -87.4207 66.7654 -163.138 26.8611 -42.8979 102.676 -47.9362 66.0784 -35.5546 GPRESSURE: 65120 -60.986 66.795 -177.521 3.20926 1.34072 172.528 -59.9437 85.4582 5.03367 PRESSAVG: 65120 -71.2743 75.4841 -71.0336 61.7044 49.2734 44.9457 78.4732 21.3061 48.1222 GPRESSAVG: 65120 -70.0449 80.7364 -66.4507 53.8978 49.3806 43.7344 72.5762 31.3048 44.9457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65120 CPU: 170.394, 0.00255687/step Wall: 170.394, 0.00255687/step, 0.000198868 hours remaining, 208.960938 MB of memory in use. ENERGY: 65120 385.2427 1195.5946 1676.5331 56.5866 -254048.8352 28257.5417 71.2508 0.0000 18802.1681 -203603.9176 163.0622 -222406.0857 -203540.1836 163.6781 -55.2910 -18.2039 536646.3830 8.7071 8.0938 PRESSURE: 65160 -41.8921 53.3171 49.7138 -64.4547 -95.4287 -75.747 123.679 -91.3387 29.7348 GPRESSURE: 65160 -32.5618 -3.93685 58.8233 -33.1094 -15.0784 -90.6165 155.628 -48.1356 40.7144 PRESSAVG: 65160 -88.2071 52.2883 11.5942 -22.0066 -61.6346 -3.0452 93.1525 -32.0519 97.9301 GPRESSAVG: 65160 -90.0238 44.9665 18.2171 -14.5924 -63.3529 -1.76261 88.038 -30.5986 102.213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65160 CPU: 170.496, 0.00254746/step Wall: 170.496, 0.00254746/step, 0.00016983 hours remaining, 208.960938 MB of memory in use. ENERGY: 65160 372.1891 1178.0126 1685.3181 55.7131 -254154.1692 28274.2761 74.1343 0.0000 18938.3785 -203576.1475 164.2434 -222514.5260 -203520.5129 163.3773 -35.8620 -2.3086 535771.4150 -17.3039 -17.0546 PRESSURE: 65200 -214.244 79.8137 22.6072 -113.191 44.9578 190.555 92.4393 173.094 107.857 GPRESSURE: 65200 -121.35 85.3175 -73.5488 -161.998 53.7687 198.379 131.353 75.0935 111.785 PRESSAVG: 65200 -3.41803 25.1497 42.4613 -131.041 49.6809 38.7489 108.699 25.0018 -19.2305 GPRESSAVG: 65200 -1.6095 33.1046 38.2036 -137.949 48.6796 38.7744 111.615 21.8547 -19.9561 TIMING: 65200 CPU: 170.598, 0.00253973/step Wall: 170.598, 0.00253973/step, 0.000141096 hours remaining, 208.960938 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: 65200 377.4998 1190.9754 1661.1415 66.8264 -254218.0998 28317.3927 74.8567 0.0000 18974.5752 -203554.8321 164.5574 -222529.4073 -203495.3908 163.5805 -20.4764 14.7346 536026.9348 9.0108 9.0380 PRESSURE: 65240 -150.335 152.596 169.075 -8.44198 -49.3668 1.55536 192.554 -35.3862 -57.1831 GPRESSURE: 65240 -94.3836 141.464 181.298 47.4734 -31.0022 -40.5303 210.046 -29.3162 -30.4799 PRESSAVG: 65240 -14.3224 145.949 36.4261 -48.9165 30.9353 -1.32855 87.891 -24.6059 33.7577 GPRESSAVG: 65240 -13.8402 151.192 33.6828 -51.9417 28.3164 7.28397 95.9482 -40.1664 34.9981 TIMING: 65240 CPU: 170.7, 0.00254587/step Wall: 170.7, 0.00254587/step, 0.00011315 hours remaining, 208.960938 MB of memory in use. ENERGY: 65240 385.6566 1185.4628 1674.3064 61.0310 -254109.8641 28264.2382 80.4349 0.0000 18930.0664 -203528.6678 164.1714 -222458.7342 -203468.5669 163.5158 -85.6282 -51.9552 536256.9323 16.7902 16.4914 PRESSURE: 65280 -125.112 118.222 61.6593 30.8256 -201.184 -38.4699 1.14661 -45.5398 136.763 GPRESSURE: 65280 -110.67 173.271 79.9421 -26.9548 -176.448 -43.3841 -34.885 -1.82135 207.62 PRESSAVG: 65280 -4.7438 70.9507 13.1342 -58.3998 -49.8273 17.3773 -7.24459 -13.2891 10.8332 GPRESSAVG: 65280 -4.71546 70.9777 18.1234 -58.8378 -50.4359 5.98019 -7.15357 1.36292 12.8978 TIMING: 65280 CPU: 170.802, 0.00254455/step Wall: 170.802, 0.00254455/step, 8.48184e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 65280 387.3803 1179.4345 1679.2504 66.4933 -254108.2681 28345.0065 78.2580 0.0000 18840.0642 -203532.3809 163.3908 -222372.4451 -203472.2375 163.5371 -63.1780 -26.4993 536003.9197 -14.5793 -14.0845 PRESSURE: 65320 -340.811 132.91 13.9619 144.008 -34.1099 100.196 -60.4641 114.28 -136.788 GPRESSURE: 65320 -291.968 122.138 58.8398 166.949 -13.6198 112.039 -47.5494 58.4542 -96.5426 PRESSAVG: 65320 -117.127 92.3233 -116.308 54.1766 15.7058 37.8342 -196.239 48.6275 51.7664 GPRESSAVG: 65320 -117.977 93.2109 -116.866 49.0137 24.6051 44.8588 -200.03 45.792 43.8046 TIMING: 65320 CPU: 170.904, 0.00255168/step Wall: 170.904, 0.00255168/step, 5.67041e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 65320 385.1814 1205.3879 1688.7576 67.6498 -253891.7388 28059.5563 71.1002 0.0000 18886.7225 -203527.3830 163.7955 -222414.1056 -203469.8505 163.1024 -170.5696 -134.0434 536238.0388 -16.5516 -16.5225 PRESSURE: 65360 -120.499 208.45 -28.2416 223.189 -126.208 31.5635 -3.7404 39.7113 -78.094 GPRESSURE: 65360 -102.125 194.625 -67.2145 201.198 -82.8043 59.5977 7.70206 21.3994 -34.8905 PRESSAVG: 65360 -67.1328 205.056 97.7868 230.516 54.1499 -44.5588 76.2907 -29.5573 54.1768 GPRESSAVG: 65360 -65.3613 196.475 90.9355 240.315 49.5603 -42.3433 78.1077 -29.8778 57.4291 TIMING: 65360 CPU: 171.005, 0.00254569/step Wall: 171.005, 0.00254569/step, 2.82855e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 65360 366.2792 1211.8794 1677.1580 56.2430 -253907.5688 28132.0805 71.4953 0.0000 18877.3486 -203515.0848 163.7142 -222392.4333 -203457.8733 163.8978 -108.2669 -73.2732 535949.3991 13.7313 13.8760 PRESSURE: 65400 122.081 -29.5382 46.333 -34.386 89.5615 27.866 148.048 37.2528 201.069 GPRESSURE: 65400 165.915 27.5401 47.1156 -89.9845 118.595 -5.60289 185.489 74.1155 233.205 PRESSAVG: 65400 -28.1649 10.1896 -108.923 10.174 -41.3614 -34.6743 -48.1778 -26.2099 39.5068 GPRESSAVG: 65400 -27.8897 9.57214 -108.153 6.26341 -38.108 -37.9463 -52.0812 -27.1463 35.8978 TIMING: 65400 CPU: 171.107, 0.00254655/step Wall: 171.107, 0.00254655/step, 0 hours remaining, 208.960938 MB of memory in use. ENERGY: 65400 370.0821 1213.1544 1699.0984 68.5919 -254149.3422 28419.3939 80.1017 0.0000 18860.8751 -203438.0447 163.5713 -222298.9198 -203383.4195 163.5189 137.5706 172.5719 535466.2792 -10.0065 -10.0333 TCL: Setting parameter langevintemp to 168 TCL: Setting parameter langevinpistontemp to 168 TCL: Running for 600 steps PRESSURE: 65400 120.617 -30.961 50.559 -35.8085 90.7462 29.8718 152.274 39.2583 197.537 GPRESSURE: 65400 166.052 27.2824 47.4153 -90.2419 118.229 -5.5462 185.789 74.1719 233.028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 65400 370.0821 1213.1544 1699.0984 68.5919 -254149.3428 28419.3939 80.1017 0.0000 18860.2976 -203438.6229 163.5663 -222298.9204 -203383.5116 163.5663 136.3002 172.4363 535466.2792 136.3002 172.4363 PRESSURE: 65440 64.2095 114.933 -97.3287 95.2473 -220.923 -83.3341 -49.5504 -105.241 28.1431 GPRESSURE: 65440 100.366 197.51 -101.812 83.6668 -169.406 -36.1102 -36.0631 -94.9061 48.8392 PRESSAVG: 65440 32.361 57.0295 27.4676 52.576 -76.0125 31.8709 115.062 31.6654 97.5404 GPRESSAVG: 65440 28.7256 68.4266 26.8776 52.2436 -76.3467 34.1865 118.335 30.4795 101.483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65440 CPU: 171.215, 0.00254662/step Wall: 171.215, 0.00254662/step, 0.000396141 hours remaining, 208.960938 MB of memory in use. ENERGY: 65440 384.6620 1208.0879 1680.9082 57.4272 -254007.4575 28176.9280 80.0319 0.0000 18961.9343 -203457.4779 164.4477 -222419.4122 -203400.1435 164.1474 -42.8567 -6.7337 535980.2231 17.9630 17.9539 PRESSURE: 65480 -38.3744 -80.3942 28.2157 -125.292 4.16189 95.6301 -5.81226 45.4487 73.2097 GPRESSURE: 65480 12.5076 1.16324 32.3679 -117.05 -1.19784 31.0828 35.3959 57.7344 129.421 PRESSAVG: 65480 52.2507 65.5689 -79.0729 23.2418 -101.919 37.2199 -79.936 2.51879 35.4372 GPRESSAVG: 65480 54.1953 68.3012 -78.7363 18.1766 -101.226 35.7716 -75.6956 4.87316 31.5645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65480 CPU: 171.318, 0.00257135/step Wall: 171.318, 0.00257135/step, 0.000371418 hours remaining, 208.960938 MB of memory in use. ENERGY: 65480 374.8276 1206.4652 1680.6571 62.4094 -254096.7590 28428.4289 79.9950 0.0000 18810.8650 -203453.1110 163.1376 -222263.9759 -203396.2330 163.7288 12.9991 46.9104 535536.3393 -4.7437 -5.1554 PRESSURE: 65520 -95.581 30.2768 29.1724 -2.10403 103.311 17.8987 23.2117 -37.0177 -286.049 GPRESSURE: 65520 -47.1761 67.5173 42.9959 -11.305 127.098 51.6876 35.4092 -49.9076 -237.571 PRESSAVG: 65520 -33.5072 42.4614 30.6102 10.7526 66.7625 61.8389 5.1756 1.35317 -26.3393 GPRESSAVG: 65520 -33.0796 34.5374 41.9714 21.6875 65.1018 64.306 -0.115126 -2.33489 -23.6958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65520 CPU: 171.42, 0.00254977/step Wall: 171.42, 0.00254977/step, 0.000339969 hours remaining, 208.960938 MB of memory in use. ENERGY: 65520 390.2583 1207.9995 1679.4937 65.4483 -253827.0808 28175.9762 78.2230 0.0000 18828.1184 -203401.5635 163.2872 -222229.6818 -203338.3685 163.7798 -92.7728 -52.5498 536063.3942 2.3053 2.7755 PRESSURE: 65560 -138.384 118.075 5.40662 65.3313 -138.574 -59.4957 42.9551 -109.227 -32.9213 GPRESSURE: 65560 -129.634 122.826 27.8054 -23.6333 -90.7386 -99.2204 57.979 -79.179 20.7293 PRESSAVG: 65560 -53.3175 30.2334 -31.724 -21.0906 -26.7201 -16.5429 -22.251 -63.5633 102.913 GPRESSAVG: 65560 -54.0728 30.1498 -39.2793 -24.9067 -23.905 -24.3616 -20.6536 -63.7766 100.673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65560 CPU: 171.522, 0.00254771/step Wall: 171.522, 0.00254771/step, 0.000311387 hours remaining, 208.960938 MB of memory in use. ENERGY: 65560 378.3956 1188.3079 1688.9753 59.6751 -253957.0730 28293.8462 83.4045 0.0000 18836.0395 -203428.4289 163.3559 -222264.4684 -203368.9532 163.5743 -103.2931 -66.5479 535854.2315 7.6251 7.5651 PRESSURE: 65600 13.3519 -156.358 -38.3014 -232.832 -9.62145 82.4581 -30.2436 26.2017 172.157 GPRESSURE: 65600 32.4618 -123.803 -84.596 -268.071 45.1034 134.055 -22.374 17.8631 212.891 PRESSAVG: 65600 -23.0368 25.9202 -62.3904 -49.9228 -27.5151 112.969 -29.7707 61.7955 15.9016 GPRESSAVG: 65600 -24.6647 29.0973 -60.9896 -54.7206 -28.942 111.642 -29.9757 64.4867 18.8156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65600 CPU: 171.623, 0.00254117/step Wall: 171.623, 0.00254117/step, 0.000282353 hours remaining, 208.960938 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: 65600 382.1889 1192.5795 1687.5577 63.2519 -254220.0569 28494.1681 79.8448 0.0000 18923.1386 -203397.3275 164.1113 -222320.4661 -203336.2646 163.8325 58.6290 96.8186 535628.3422 -11.5501 -11.5971 PRESSURE: 65640 -296.384 46.3083 24.1075 -18.4889 48.2318 88.726 -11.1886 58.8225 -176.855 GPRESSURE: 65640 -279.43 60.6697 20.8561 9.60258 65.7929 156.917 0.985545 45.0237 -97.9967 PRESSAVG: 65640 -63.5001 40.9734 -40.5334 -37.3221 69.2074 57.3985 -49.6238 9.08866 -42.3999 GPRESSAVG: 65640 -54.5279 34.8027 -47.2538 -31.577 62.7249 64.3604 -45.8935 8.26544 -44.7476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65640 CPU: 171.726, 0.00255894/step Wall: 171.726, 0.00255894/step, 0.000255894 hours remaining, 208.960938 MB of memory in use. ENERGY: 65640 394.2751 1201.6866 1676.8433 64.8696 -253864.9519 28058.7398 77.7496 0.0000 18981.4612 -203409.3267 164.6171 -222390.7879 -203353.8102 164.7605 -141.6689 -103.8778 535815.6674 -12.2309 -12.1836 PRESSURE: 65680 32.3941 179.016 133.761 124.561 43.3609 130.848 92.9048 134.663 172.823 GPRESSURE: 65680 46.7313 160.421 144.593 94.457 68.6977 137.151 111.107 56.4637 244.11 PRESSAVG: 65680 30.29 152.127 -36.1506 94.3232 -93.7601 11.4173 -80.1411 -1.70895 79.8736 GPRESSAVG: 65680 25.4968 156.041 -36.2215 87.1581 -91.7233 16.3635 -79.9168 -2.75111 81.814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65680 CPU: 171.827, 0.00254432/step Wall: 171.827, 0.00254432/step, 0.000226162 hours remaining, 208.960938 MB of memory in use. ENERGY: 65680 385.7182 1188.6019 1687.4001 57.7988 -254093.7167 28458.2442 77.0705 0.0000 18879.7482 -203359.1348 163.7350 -222238.8830 -203300.6077 164.3176 82.8593 119.8465 534769.5735 5.4678 5.1958 PRESSURE: 65720 -298.591 133.254 146.834 167.371 -171.425 70.0504 160.848 74.364 -225.143 GPRESSURE: 65720 -320.544 144.403 115.647 178.599 -113.07 -73.9019 187.557 58.2932 -155.048 PRESSAVG: 65720 -89.3512 147.561 92.912 137.381 -78.5478 22.9866 68.158 28.5724 48.7072 GPRESSAVG: 65720 -89.7348 140.972 96.3557 141.826 -82.2856 10.3767 69.9256 33.7774 52.5727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65720 CPU: 171.93, 0.00255863/step Wall: 171.93, 0.00255863/step, 0.000199004 hours remaining, 208.960938 MB of memory in use. ENERGY: 65720 374.4725 1184.3088 1697.5273 62.0981 -253757.7092 28019.5674 83.8327 0.0000 19013.7025 -203322.1999 164.8967 -222335.9024 -203260.6076 164.3326 -231.7200 -196.2206 535832.6717 -39.7306 -39.8159 PRESSURE: 65760 -40.5062 295.973 118.841 361.157 -100.265 110.808 182.768 134.939 19.9085 GPRESSURE: 65760 34.45 371.915 103.982 310.907 -90.992 57.8966 151.857 113.975 41.4498 PRESSAVG: 65760 -58.5837 81.0102 -8.10522 141.691 15.7269 68.7371 41.1769 82.7501 95.8033 GPRESSAVG: 65760 -59.9101 87.5479 -13.614 140.914 17.6473 74.2612 42.6537 71.5486 94.2941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65760 CPU: 172.032, 0.00255176/step Wall: 172.032, 0.00255176/step, 0.000170117 hours remaining, 208.960938 MB of memory in use. ENERGY: 65760 396.0296 1166.4897 1678.8082 63.4437 -253947.3653 28280.6883 87.0178 0.0000 19003.8591 -203271.0289 164.8113 -222274.8880 -203206.1724 164.5278 -40.2877 -5.0307 535561.3243 17.6488 17.3437 PRESSURE: 65800 -55.3256 -39.8563 -103.39 34.0086 32.0689 98.6905 -22.8953 84.9342 68.0822 GPRESSURE: 65800 -20.8473 -61.4955 -65.8173 123.155 76.1377 77.6423 -9.675 57.5282 96.143 PRESSAVG: 65800 -76.9571 128.854 -17.6054 203.182 16.6282 74.2128 61.5312 81.8323 102.798 GPRESSAVG: 65800 -73.3003 125.588 -13.1429 209.014 17.3903 73.0527 56.2404 86.8244 98.6687 TIMING: 65800 CPU: 172.134, 0.00254833/step Wall: 172.134, 0.00254833/step, 0.000141574 hours remaining, 208.960938 MB of memory in use. ENERGY: 65800 396.3190 1170.0676 1680.3413 60.8867 -254001.2573 28310.0955 84.2824 0.0000 19067.5528 -203231.7119 165.3637 -222299.2647 -203169.3990 164.5915 14.9419 50.4778 535845.5337 14.1564 14.2529 PRESSURE: 65840 -134.795 -11.5888 -10.1753 -9.44323 -18.8668 233.02 3.0148 209.599 -142.063 GPRESSURE: 65840 -81.8849 -12.1972 19.5411 -16.6878 -3.15281 221.946 -8.5572 167.061 -96.4655 PRESSAVG: 65840 -48.5476 32.9065 -42.7373 78.7236 51.9277 73.9534 2.66041 58.9969 4.67222 GPRESSAVG: 65840 -49.3583 32.6801 -42.4132 75.559 53.8216 72.0103 -2.67374 57.5935 3.40436 TIMING: 65840 CPU: 172.236, 0.00255134/step Wall: 172.236, 0.00255134/step, 0.000113393 hours remaining, 208.960938 MB of memory in use. ENERGY: 65840 376.9566 1163.5709 1699.7707 60.7602 -253736.1103 28057.4105 77.4028 0.0000 19033.7492 -203266.4894 165.0705 -222300.2386 -203207.5321 165.0379 -98.5752 -60.5011 536068.4009 2.6841 2.6226 PRESSURE: 65880 294.765 68.7747 -1.78239 5.30617 -75.0019 23.3022 -55.4249 -20.7439 45.0123 GPRESSURE: 65880 293.07 109.806 74.7796 0.377264 -28.5066 77.0882 -69.418 -33.2114 97.3262 PRESSAVG: 65880 20.4772 -9.13274 -8.10091 -61.5827 35.0376 99.3113 -30.2669 63.2374 -10.9424 GPRESSAVG: 65880 21.0312 -6.59187 -0.422861 -57.646 32.2031 99.3894 -33.4955 66.0211 -9.2004 TIMING: 65880 CPU: 172.338, 0.00256364/step Wall: 172.338, 0.00256364/step, 8.54545e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 65880 394.7857 1161.8856 1694.6353 58.0539 -254071.8764 28474.9109 82.4441 0.0000 18953.1243 -203252.0366 164.3713 -222205.1609 -203196.5595 164.4472 88.2585 120.6298 535168.6451 14.8575 14.6780 PRESSURE: 65920 -93.0455 -7.9373 -121.484 -44.2179 25.5621 -122.591 -239.584 -104.299 100.656 GPRESSURE: 65920 -44.0228 -37.9453 -84.9824 -17.3976 72.2926 -94.2732 -299.472 -69.0708 122.47 PRESSAVG: 65920 43.2449 37.7545 -15.8287 -5.62773 -129.142 53.8327 -107.776 39.0859 -7.33677 GPRESSAVG: 65920 43.6298 32.6559 -25.7391 -1.05348 -125.19 56.4962 -100.329 46.9596 -10.1336 TIMING: 65920 CPU: 172.441, 0.00255238/step Wall: 172.441, 0.00255238/step, 5.67195e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 65920 382.9884 1191.4212 1678.1412 59.3680 -253863.8581 28315.7410 81.2027 0.0000 18936.5296 -203218.4660 164.2274 -222154.9956 -203158.9761 164.6539 11.0577 50.2467 535930.8650 -31.0779 -30.5645 PRESSURE: 65960 -180.134 70.6586 -17.2841 -17.9631 -88.1538 -47.5637 -154.131 6.82939 -24.4549 GPRESSURE: 65960 -168.794 27.8604 24.037 40.563 -40.2615 -77.7822 -178.84 65.4087 23.5993 PRESSAVG: 65960 6.32661 31.6706 -84.0879 -29.8882 56.2969 -47.1174 -213.261 -7.12557 12.3735 GPRESSAVG: 65960 2.40546 34.0741 -81.7211 -40.4336 59.733 -51.3562 -213.304 -11.6991 12.3175 TIMING: 65960 CPU: 172.542, 0.00254215/step Wall: 172.542, 0.00254215/step, 2.82461e-05 hours remaining, 208.960938 MB of memory in use. ENERGY: 65960 390.7751 1207.7119 1685.2660 63.0845 -253910.9211 28199.4210 76.2849 0.0000 19076.3329 -203212.0448 165.4399 -222288.3777 -203154.6876 165.2716 -97.5810 -61.8189 536419.7845 24.9990 24.8187 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES PRESSURE: 66000 -128.312 88.9825 168.854 54.0472 -184.871 15.8878 51.6225 102.674 16.2367 GPRESSURE: 66000 -75.5679 36.0984 143.222 80.8882 -137.117 5.76152 -1.21482 148.473 23.7448 PRESSAVG: 66000 5.7065 123.479 71.6409 60.2324 -28.0109 -31.0131 -62.3053 34.8125 14.3083 GPRESSAVG: 66000 6.40315 129.334 65.3188 58.9344 -34.147 -24.9 -62.6095 30.3086 19.1221 TIMING: 66000 CPU: 172.689, 0.00367133/step Wall: 172.689, 0.00367133/step, 0 hours remaining, 209.085938 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: 66000 384.1292 1207.8444 1689.8388 56.6483 -253956.0072 28299.8163 75.2373 0.0000 19077.8048 -203164.6881 165.4526 -222242.4929 -203106.7276 165.4404 -98.9821 -62.9801 536708.4099 -2.6654 -2.8739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 169 TCL: Setting parameter langevinpistontemp to 169 TCL: Running for 600 steps PRESSURE: 66000 -130.227 89.866 167.809 54.9303 -185.899 13.9075 50.5777 100.694 17.6736 GPRESSURE: 66000 -76.3969 36.306 142.866 81.0954 -136.665 5.82453 -1.57064 148.535 23.8433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66000 384.1292 1207.8444 1689.8388 56.6483 -253956.0070 28299.8162 75.2373 0.0000 19077.2254 -203165.2673 165.4476 -222242.4928 -203106.3156 165.4476 -99.4840 -63.0729 536708.4099 -99.4840 -63.0729 PRESSURE: 66040 -53.2002 2.13025 -62.4841 19.2713 125.626 -46.0483 -25.3998 61.226 -196.986 GPRESSURE: 66040 -0.258743 -82.1183 -76.4691 32.1117 167.594 -35.9883 -71.0927 92.8009 -180.48 PRESSAVG: 66040 4.31297 61.8841 7.30861 51.3899 -59.8208 -53.3131 -36.3402 48.3706 10.3004 GPRESSAVG: 66040 5.88787 60.6536 14.4425 47.6909 -57.8353 -53.8964 -36.2636 52.9954 4.96067 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66040 CPU: 172.805, 0.00257403/step Wall: 172.805, 0.00257403/step, 0.000400405 hours remaining, 209.085938 MB of memory in use. ENERGY: 66040 377.8406 1192.7998 1697.4304 66.8483 -254107.8772 28427.6139 79.0040 0.0000 19135.9799 -203130.3602 165.9571 -222266.3401 -203074.8661 165.2850 -41.5200 -4.3818 536146.2824 -15.0691 -15.6622 PRESSURE: 66080 5.21102 87.3803 -14.3915 166.067 -19.8573 -30.246 66.7276 12.2942 38.5545 GPRESSURE: 66080 10.7492 23.5007 -36.5482 252.485 6.07511 -33.696 125.678 24.9405 109.484 PRESSAVG: 66080 -6.46494 12.3586 -27.6908 59.8206 -56.0667 3.1019 26.2958 86.4861 74.7181 GPRESSAVG: 66080 -10.1647 2.83988 -28.0587 71.3469 -53.007 -1.43194 26.0191 84.7916 75.5644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66080 CPU: 172.908, 0.0025605/step Wall: 172.908, 0.00256051/step, 0.000369851 hours remaining, 209.085938 MB of memory in use. ENERGY: 66080 385.1462 1184.1816 1689.6478 60.4140 -254107.6910 28412.6838 81.5157 0.0000 19175.2371 -203118.8648 166.2976 -222294.1019 -203058.1710 165.1590 7.9694 42.1028 536056.8087 4.0622 4.1309 PRESSURE: 66120 -232.903 68.5689 7.15915 153.057 -78.2065 -16.6955 76.6979 -45.3009 -149.392 GPRESSURE: 66120 -184.871 22.9084 -0.459017 171.418 -48.5307 -4.67933 68.3749 -19.0915 -132.402 PRESSAVG: 66120 24.2926 51.3662 -54.6901 137.659 -72.9757 39.51 27.5295 44.5384 -41.6068 GPRESSAVG: 66120 25.1877 48.6609 -58.3216 137.068 -77.6448 39.561 29.4021 48.7952 -38.4991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66120 CPU: 173.01, 0.00256083/step Wall: 173.01, 0.00256083/step, 0.000341444 hours remaining, 209.085938 MB of memory in use. ENERGY: 66120 397.9599 1201.1585 1684.7227 58.0863 -253690.8845 28010.3363 84.6112 0.0000 19126.5416 -203127.4679 165.8753 -222254.0095 -203065.2229 165.1146 -153.5004 -121.9345 536683.2058 -30.0967 -30.3187 PRESSURE: 66160 -214.303 61.6206 -30.7621 106.509 80.4553 -23.0316 -15.3999 -52.1025 -47.6973 GPRESSURE: 66160 -172.072 66.0477 -56.3046 156.194 126.072 8.25474 -66.4145 -62.7369 -33.1755 PRESSAVG: 66160 -70.4475 57.6894 -77.0973 126.844 41.6238 61.0916 -28.8603 28.0856 63.9307 GPRESSAVG: 66160 -68.0279 61.0698 -77.6313 128.822 39.76 65.4604 -32.3204 20.9817 64.451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66160 CPU: 173.112, 0.00253945/step Wall: 173.112, 0.00253945/step, 0.000310377 hours remaining, 209.085938 MB of memory in use. ENERGY: 66160 399.0619 1194.4567 1687.9009 63.1283 -253811.5665 28276.6748 79.5165 0.0000 19038.1341 -203072.6935 165.1086 -222110.8275 -203014.1345 165.2631 -60.5149 -26.3917 536423.9196 11.7023 12.0611 PRESSURE: 66200 118.94 177.102 -39.0078 94.6377 -16.9139 133.938 -76.9806 60.6908 -8.49424 GPRESSURE: 66200 144.759 233.177 -29.05 24.9811 23.6977 111.317 -121.188 42.5785 30.3266 PRESSAVG: 66200 -39.6835 41.2278 -41.4446 23.2063 -39.7288 -10.2746 -60.0757 -54.1637 26.3286 GPRESSAVG: 66200 -39.8702 43.8453 -39.0606 12.2338 -37.6806 -12.3259 -56.1601 -46.478 25.5646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66200 CPU: 173.215, 0.00257284/step Wall: 173.215, 0.00257284/step, 0.000285872 hours remaining, 209.085938 MB of memory in use. ENERGY: 66200 366.7606 1213.4492 1676.7135 59.6469 -253764.5084 28235.3300 75.9575 0.0000 19090.3957 -203046.2550 165.5618 -222136.6507 -202992.0371 165.8286 31.1772 66.2612 535978.2676 -17.6946 -17.3287 PRESSURE: 66240 251.45 74.3931 -2.00917 -65.7242 -171.468 -56.2625 -28.5005 -149.17 51.0016 GPRESSURE: 66240 252.462 53.2783 70.5168 51.2459 -126.296 -99.737 -71.9267 -161.518 120.256 PRESSAVG: 66240 69.5952 167.38 -46.0817 47.2341 -8.04332 64.9588 -80.3698 -28.415 -35.5455 GPRESSAVG: 66240 66.8097 169.307 -34.168 52.8175 -6.14681 60.4296 -84.1532 -36.7755 -35.5077 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66240 CPU: 173.317, 0.002559/step Wall: 173.317, 0.002559/step, 0.0002559 hours remaining, 209.085938 MB of memory in use. ENERGY: 66240 375.4391 1196.0104 1673.3014 55.6825 -253869.4140 28358.6367 83.2701 0.0000 19088.8125 -203038.2613 165.5481 -222127.0738 -202981.4904 165.6518 43.6611 82.1405 535607.2382 8.6688 8.3851 PRESSURE: 66280 -174.174 77.623 -82.0608 -72.7313 -246.948 124.946 -119.993 38.0613 -247.563 GPRESSURE: 66280 -105.966 13.6756 -126.314 -22.1313 -236.708 173.854 -126.408 -21.4515 -218.156 PRESSAVG: 66280 82.653 68.9425 8.93424 -88.4237 -172.98 47.3748 -13.4263 -39.0096 75.7223 GPRESSAVG: 66280 85.3072 74.4382 -1.77357 -93.6947 -174.781 44.2333 -13.3224 -28.6818 75.0917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66280 CPU: 173.419, 0.00255132/step Wall: 173.419, 0.00255132/step, 0.000226784 hours remaining, 209.085938 MB of memory in use. ENERGY: 66280 419.5025 1176.2907 1677.1945 57.3258 -253537.5163 27996.4927 85.4654 0.0000 19086.7370 -203038.5076 165.5301 -222125.2446 -202982.1609 165.5440 -222.8951 -186.9433 536229.1641 -4.8681 -4.7940 PRESSURE: 66320 -3.24059 31.7451 62.8971 -81.3566 3.33466 4.58128 6.60272 -57.131 6.89594 GPRESSURE: 66320 15.4135 7.03023 36.6458 -46.8084 55.4195 -7.06971 70.1569 -133.165 29.6316 PRESSAVG: 66320 44.0571 94.3419 4.35111 -45.9292 -28.7546 82.7813 -42.7103 5.24283 -67.4835 GPRESSAVG: 66320 51.9907 88.4463 5.54918 -44.96 -35.0314 94.6313 -43.0025 -4.61979 -69.341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66320 CPU: 173.521, 0.00255376/step Wall: 173.521, 0.00255376/step, 0.000198626 hours remaining, 209.085938 MB of memory in use. ENERGY: 66320 380.8534 1158.1852 1710.2984 60.7513 -253785.2788 28286.9470 84.0731 0.0000 19142.0521 -202962.1184 166.0098 -222104.1705 -202901.4970 165.5976 2.3300 33.4882 535516.5566 -17.3937 -17.4606 PRESSURE: 66360 12.7435 0.158158 -51.7765 -28.2382 102.427 -88.2499 -114.079 -129.159 -176.564 GPRESSURE: 66360 22.8809 8.10527 -79.0911 -83.2621 139.396 -189.291 -127.726 -85.6954 -119.148 PRESSAVG: 66360 -59.0945 -47.5163 -33.9593 -122.192 6.55314 47.5301 -100.71 -0.482557 -13.772 GPRESSAVG: 66360 -68.513 -44.0616 -34.0512 -119.234 14.8164 48.8853 -98.3038 0.26067 -13.1053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66360 CPU: 173.623, 0.00255689/step Wall: 173.623, 0.00255689/step, 0.000170459 hours remaining, 209.085938 MB of memory in use. ENERGY: 66360 396.0689 1203.0254 1691.0048 56.5238 -253450.6434 28054.1184 76.9488 0.0000 19028.7145 -202944.2388 165.0269 -221972.9533 -202889.3057 165.7869 -20.4646 14.3764 535420.3321 -22.1045 -22.2673 PRESSURE: 66400 -198.151 124.539 -15.1854 128.739 -93.0288 -4.91792 -32.2435 0.924154 -13.0183 GPRESSURE: 66400 -178.669 184.851 19.2734 3.42918 -47.83 -78.9542 -41.0695 -3.53972 28.1866 PRESSAVG: 66400 80.4318 115.822 -80.4102 117.664 -29.6331 22.0544 -111.693 3.96302 64.7562 GPRESSAVG: 66400 82.333 123.638 -74.2971 116.757 -29.4871 15.0653 -116.654 3.96053 62.3571 TIMING: 66400 CPU: 173.725, 0.0025524/step Wall: 173.725, 0.0025524/step, 0.0001418 hours remaining, 209.085938 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: 66400 378.3388 1197.8653 1685.4883 59.1378 -253648.3270 28091.7295 77.9561 0.0000 19224.5411 -202933.2701 166.7252 -222157.8111 -202875.5829 166.3570 -101.3995 -66.1040 535465.8531 38.5183 38.4010 PRESSURE: 66440 -31.2695 43.9122 14.3443 38.8166 -220.108 -70.9957 -28.5474 -42.26 83.1262 GPRESSURE: 66440 8.67271 -34.184 -42.8647 55.9497 -200.385 -72.5641 5.16106 -30.0163 143.178 PRESSAVG: 66440 -52.0998 66.2072 -21.096 62.1411 -50.9519 20.3964 -49.4247 43.4554 31.469 GPRESSAVG: 66440 -54.0679 55.4429 -29.2359 60.7933 -50.536 18.6449 -44.1964 50.4092 33.6358 TIMING: 66440 CPU: 173.827, 0.00254808/step Wall: 173.827, 0.00254808/step, 0.000113248 hours remaining, 209.085938 MB of memory in use. ENERGY: 66440 384.0578 1199.8627 1693.1434 60.2615 -253552.6095 28119.0107 83.0696 0.0000 19098.4516 -202914.7521 165.6317 -222013.2037 -202855.3297 165.3169 -56.0837 -16.1779 535723.5124 -23.8609 -23.6560 PRESSURE: 66480 -197.199 11.115 57.5371 16.0539 -5.40138 84.1992 10.6317 82.8981 -21.1864 GPRESSURE: 66480 -176.848 9.31241 29.1859 -28.4118 12.9947 6.80399 59.3122 115.441 43.0822 PRESSAVG: 66480 -36.3833 46.5642 69.776 51.0828 -10.3816 -15.9282 31.2107 -4.08614 85.4547 GPRESSAVG: 66480 -34.51 52.5557 81.6282 48.7423 -19.7797 -13.0648 29.3874 -9.87345 92.7463 TIMING: 66480 CPU: 173.929, 0.00254536/step Wall: 173.929, 0.00254536/step, 8.48453e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 66480 404.7647 1199.9549 1696.0899 55.7784 -253987.2567 28317.7559 84.4047 0.0000 19300.4478 -202928.0604 167.3835 -222228.5081 -202872.5832 165.9926 -74.5955 -40.2571 535780.2576 12.8966 12.8189 PRESSURE: 66520 15.366 84.3506 129.096 74.5465 121.475 99.2465 172.148 82.6316 -132.06 GPRESSURE: 66520 7.8589 71.4064 48.733 141.068 167.324 77.4539 159.453 127.704 -57.8935 PRESSAVG: 66520 47.5824 110.262 100.928 110.142 60.9223 80.4419 88.4406 75.0704 -49.0812 GPRESSAVG: 66520 43.3252 109.075 97.0575 114.954 70.1046 78.9118 87.913 74.2854 -53.3424 TIMING: 66520 CPU: 174.031, 0.00255304/step Wall: 174.031, 0.00255304/step, 5.67343e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 66520 395.7645 1208.6135 1693.4203 55.3866 -253742.9104 28265.9801 82.4603 0.0000 19110.1207 -202931.1644 165.7329 -222041.2851 -202871.2374 166.2382 1.5936 39.0964 535418.5329 19.8078 20.0292 PRESSURE: 66560 18.1834 -38.8416 -41.7179 -30.5685 105.648 71.3676 35.1187 51.2168 9.4464 GPRESSURE: 66560 88.4156 -50.3502 -67.4312 22.3765 112.628 26.3273 21.3504 18.8486 39.8339 PRESSAVG: 66560 7.53429 80.4623 27.9192 80.8413 94.0184 45.5499 98.6146 24.6695 -103.686 GPRESSAVG: 66560 11.7311 79.7616 20.3965 77.2058 91.1231 42.5222 104.333 21.1436 -103.974 TIMING: 66560 CPU: 174.134, 0.00255582/step Wall: 174.134, 0.00255582/step, 2.8398e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 66560 368.8088 1191.2761 1704.4602 57.7896 -253851.1006 28303.2421 80.7284 0.0000 19206.2350 -202938.5605 166.5664 -222144.7954 -202875.6951 165.7698 44.4259 80.2925 535450.4622 -0.7113 -0.3732 PRESSURE: 66600 126.999 102.309 81.8745 105.96 -23.6468 21.681 98.4763 -3.5055 -254.925 GPRESSURE: 66600 124.372 152.002 31.6501 107.742 33.4354 123.784 83.2117 -79.5439 -205.99 PRESSAVG: 66600 71.6317 91.2957 34.2386 86.7959 64.7031 27.9504 78.0865 9.01301 -66.2872 GPRESSAVG: 66600 69.3232 93.3049 32.5555 89.4852 64.7852 31.1903 78.2848 16.611 -64.357 TIMING: 66600 CPU: 174.235, 0.00253913/step Wall: 174.235, 0.00253913/step, 0 hours remaining, 209.085938 MB of memory in use. ENERGY: 66600 403.5611 1207.6673 1681.7261 65.3705 -253696.8490 28206.3975 80.4420 0.0000 19119.9825 -202931.7020 165.8184 -222051.6844 -202874.4196 166.2632 -50.5244 -16.0607 535884.7721 23.3492 23.2505 TCL: Setting parameter langevintemp to 170 TCL: Setting parameter langevinpistontemp to 170 TCL: Running for 600 steps PRESSURE: 66600 128.222 102.231 81.0998 105.882 -26.8854 23.2285 97.7018 -1.95773 -255.21 GPRESSURE: 66600 124.482 151.666 31.4962 107.406 32.966 124.022 83.058 -79.3055 -206.071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 66600 403.5611 1207.6673 1681.7261 65.3705 -253696.8473 28206.3975 80.4420 0.0000 19119.4081 -202932.2746 165.8134 -222051.6827 -202874.6610 165.8134 -51.2910 -16.2075 535884.7721 -51.2910 -16.2075 PRESSURE: 66640 -124.731 4.57725 -87.9322 51.5266 -173.627 9.16263 -64.619 -49.7309 -332.478 GPRESSURE: 66640 -47.1251 131.839 -85.6203 -17.3182 -134.423 9.22055 -51.4608 -112.942 -337.65 PRESSAVG: 66640 86.8412 49.1754 -98.0169 79.0826 -12.8137 28.8868 -75.8658 -18.8847 -112.739 GPRESSAVG: 66640 84.9146 54.067 -93.973 75.0689 -11.9239 32.0437 -74.4825 -19.6464 -112.182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66640 CPU: 174.343, 0.00254039/step Wall: 174.343, 0.00254039/step, 0.000395172 hours remaining, 209.085938 MB of memory in use. ENERGY: 66640 411.4576 1167.7051 1698.9791 60.9314 -253293.6765 27826.2767 84.5524 0.0000 19131.2427 -202912.5313 165.9161 -222043.7740 -202856.8687 166.1516 -210.2786 -173.0660 535998.4652 -12.9038 -13.0637 PRESSURE: 66680 120.414 -9.92952 -189.313 18.3722 -14.1215 117.306 -148.565 69.0912 -129.442 GPRESSURE: 66680 156.3 -13.0313 -150.741 14.232 8.54028 166.193 -173.595 -29.5287 -76.4095 PRESSAVG: 66680 179.797 17.6827 -120.26 59.4843 4.31699 57.3152 -87.9366 2.27991 -115.306 GPRESSAVG: 66680 182.725 7.04278 -120.034 67.2738 5.07548 54.9794 -88.4637 -2.51753 -118.594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66680 CPU: 174.445, 0.00255411/step Wall: 174.445, 0.00255411/step, 0.000368927 hours remaining, 209.085938 MB of memory in use. ENERGY: 66680 386.3527 1206.4727 1676.7460 55.8856 -253729.2809 28197.5193 81.9137 0.0000 19306.3279 -202818.0630 167.4345 -222124.3909 -202758.4621 166.4880 -7.7162 29.4768 535480.5627 22.9357 23.0688 PRESSURE: 66720 -127.173 154.093 -119.675 125.935 -252.3 71.2527 -69.6073 80.8884 -11.0856 GPRESSURE: 66720 -98.2875 117.431 -120.54 114.628 -195.388 32.3624 -17.5578 117.826 15.0655 PRESSAVG: 66720 7.415 55.4901 -60.8123 60.9705 -42.3877 52.747 -9.71406 30.903 -43.4822 GPRESSAVG: 66720 6.06386 60.8768 -65.0823 47.1078 -39.8972 60.6462 -9.58617 26.4756 -45.2036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66720 CPU: 174.546, 0.00254404/step Wall: 174.546, 0.00254404/step, 0.000339205 hours remaining, 209.085938 MB of memory in use. ENERGY: 66720 405.2111 1204.3161 1670.6789 57.1079 -253610.9822 28145.5561 82.3514 0.0000 19189.1683 -202856.5923 166.4184 -222045.7606 -202799.5676 166.8710 -130.1863 -92.8700 535462.3561 -26.1516 -26.3456 PRESSURE: 66760 445.58 81.5749 76.631 30.1451 -60.0428 -13.7329 125.354 41.9921 87.2569 GPRESSURE: 66760 464.997 76.9392 62.7342 27.1599 -25.3705 2.0806 100.901 37.7207 144.719 PRESSAVG: 66760 32.7006 9.86863 -109.059 -30.7534 -89.667 -4.03675 -64.3453 34.3829 65.7735 GPRESSAVG: 66760 34.0174 3.03502 -104.338 -17.0196 -90.7203 -10.9315 -68.5806 43.7466 65.5276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66760 CPU: 174.649, 0.00255813/step Wall: 174.649, 0.00255813/step, 0.00031266 hours remaining, 209.085938 MB of memory in use. ENERGY: 66760 371.8664 1207.6862 1683.9076 59.2268 -253851.2469 28471.8885 79.3968 0.0000 19175.2000 -202802.0747 166.2973 -221977.2746 -202741.3888 166.4982 157.5982 194.7819 535000.0414 2.9357 2.9416 PRESSURE: 66800 -49.3063 40.7497 -68.1639 -5.36377 -236.866 64.7696 -52.3105 121.26 -88.8767 GPRESSURE: 66800 -11.1922 -9.77121 -116.108 -27.2711 -215.99 29.8692 -26.503 53.1156 -33.769 PRESSAVG: 66800 162.741 30.3957 -31.4366 -11.0629 -129.667 34.3242 2.01234 96.1775 -63.0027 GPRESSAVG: 66800 161.401 26.6226 -32.5246 -9.65626 -129.415 32.8461 6.79479 94.0072 -62.8936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66800 CPU: 174.751, 0.00255328/step Wall: 174.751, 0.00255328/step, 0.000283698 hours remaining, 209.085938 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: 66800 398.2927 1207.5223 1695.5048 52.5373 -253518.8417 28088.1223 79.4034 0.0000 19219.7161 -202777.7428 166.6833 -221997.4590 -202718.2369 166.5428 -125.0165 -86.9837 535702.1569 -9.9764 -10.3028 PRESSURE: 66840 30.9949 115.669 -32.3676 40.9738 -61.3929 -54.5497 -86.8092 -41.4458 -28.3632 GPRESSURE: 66840 73.6688 86.1222 -49.521 59.047 -7.9243 -28.411 -60.6322 -9.56039 -14.9855 PRESSAVG: 66840 26.1438 50.4562 -13.6461 -19.4735 7.31948 43.262 -36.5578 78.1493 64.2833 GPRESSAVG: 66840 28.7242 50.9645 -13.5884 -22.6633 8.23342 42.5997 -40.5264 76.5009 62.3167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66840 CPU: 174.853, 0.00255059/step Wall: 174.853, 0.00255059/step, 0.000255059 hours remaining, 209.085938 MB of memory in use. ENERGY: 66840 391.3106 1201.2062 1690.8199 57.1410 -253406.5364 28067.7638 81.8319 0.0000 19186.1313 -202730.3317 166.3921 -221916.4630 -202671.6032 166.6129 -19.5871 16.9196 535456.3022 32.5822 33.0914 PRESSURE: 66880 -335.216 -49.2078 -84.837 -84.6386 36.7213 -81.2656 -162.344 -100.847 -147.275 GPRESSURE: 66880 -276.945 -68.5914 -80.7156 -22.2054 46.5703 16.5925 -201.386 -111.031 -96.4547 PRESSAVG: 66880 -22.3308 17.5084 6.65613 -40.1589 9.93802 -45.6623 -65.404 -57.4925 -2.68898 GPRESSAVG: 66880 -23.5816 23.0735 3.68254 -41.8433 8.52829 -39.2502 -55.695 -60.8512 -0.463817 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66880 CPU: 174.955, 0.00255183/step Wall: 174.955, 0.00255183/step, 0.00022683 hours remaining, 209.085938 MB of memory in use. ENERGY: 66880 386.8552 1187.4107 1677.2798 68.0442 -253253.7388 27989.9329 80.6114 0.0000 19144.4008 -202719.2038 166.0302 -221863.6046 -202663.8958 166.6791 -148.5899 -108.9431 535841.9599 -5.0273 -5.1724 PRESSURE: 66920 47.3139 255.229 -65.261 316.232 114.668 -97.0934 -59.892 -80.6662 2.28845 GPRESSURE: 66920 79.3366 253.61 -12.1245 296.085 150.385 -105.337 -70.0937 -45.259 49.3435 PRESSAVG: 66920 -60.8944 107.527 20.6029 133.543 30.5906 52.0561 -16.5507 57.4892 8.91763 GPRESSAVG: 66920 -62.8998 103.605 27.0335 138.734 33.0207 50.0967 -24.7854 62.943 9.1418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66920 CPU: 175.057, 0.0025581/step Wall: 175.057, 0.0025581/step, 0.000198963 hours remaining, 209.085938 MB of memory in use. ENERGY: 66920 382.1970 1188.3534 1698.0419 68.7844 -253550.4658 28259.7370 81.1868 0.0000 19196.2092 -202675.9561 166.4795 -221872.1653 -202620.7401 166.9556 54.7568 93.0218 535286.1063 -7.1287 -6.9124 PRESSURE: 66960 -86.4474 -116.536 -34.6348 -59.8205 -94.6368 -36.6715 -8.47047 -4.28335 -65.5192 GPRESSURE: 66960 -24.0131 -88.5857 -53.7295 -83.536 -58.6141 40.2471 43.6213 0.563033 -47.8127 PRESSAVG: 66960 -5.01427 27.5414 57.5438 98.8927 38.5322 -75.2295 77.9195 -51.8904 -8.1587 GPRESSAVG: 66960 -3.42297 31.1267 52.9347 97.7213 32.5746 -73.1327 77.789 -51.9079 -3.74828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66960 CPU: 175.159, 0.00254818/step Wall: 175.159, 0.00254819/step, 0.000169879 hours remaining, 209.085938 MB of memory in use. ENERGY: 66960 402.0704 1218.7632 1686.0084 58.5683 -253500.7501 28053.8839 82.9788 0.0000 19317.5399 -202680.9372 167.5317 -221998.4771 -202625.3600 167.4563 -82.2011 -43.4800 535669.0180 8.4531 8.4678 WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67000 -71.837 123.461 130.587 112.654 145.31 -93.3958 157.722 -78.9049 -185.802 GPRESSURE: 67000 -39.1495 198.95 77.1263 56.2431 224.42 -43.0052 140.116 -114.791 -188.81 PRESSAVG: 67000 -23.1557 -34.1229 -77.1619 -14.6766 69.7395 -48.4626 -53.2445 -15.0007 -66.6421 GPRESSAVG: 67000 -22.2505 -36.778 -87.2865 -19.7943 69.5926 -51.1339 -47.2895 -14.421 -67.4557 TIMING: 67000 CPU: 175.269, 0.00274782/step Wall: 175.269, 0.00274781/step, 0.000152656 hours remaining, 209.085938 MB of memory in use. ENERGY: 67000 361.6327 1191.8139 1682.2528 65.2518 -253446.8576 28117.8162 80.3628 0.0000 19276.5985 -202671.1289 167.1767 -221947.7274 -202609.3369 167.0319 -37.4431 -1.1798 535733.3402 -6.6861 -6.7045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES PRESSURE: 67040 76.8183 71.959 99.9752 -39.1041 -17.8931 141.494 160.475 103.986 -22.2578 GPRESSURE: 67040 114.363 98.6174 94.537 -12.4891 29.1235 119.22 189.211 100.06 18.9 PRESSAVG: 67040 -10.5256 59.7609 46.6817 2.62319 -64.0478 72.47 99.8274 61.5021 102.539 GPRESSAVG: 67040 -11.6841 60.547 53.5048 9.00697 -59.9052 70.9319 99.0961 58.5629 100.24 TIMING: 67040 CPU: 175.384, 0.00288367/step Wall: 175.384, 0.00288367/step, 0.000128163 hours remaining, 209.085938 MB of memory in use. ENERGY: 67040 391.9874 1196.6379 1689.6799 65.4033 -253502.8951 28155.0857 79.7035 0.0000 19295.2667 -202629.1307 167.3386 -221924.3974 -202574.7971 166.9880 12.2225 54.1288 535551.1148 9.3218 9.5503 PRESSURE: 67080 6.69964 53.0675 -4.40022 -95.3661 76.9591 13.1807 80.8909 -21.109 8.27023 GPRESSURE: 67080 46.1026 -16.1355 35.773 -46.5747 108.635 8.17771 7.02307 -40.4322 47.7746 PRESSAVG: 67080 112.715 41.2851 17.2672 -94.7047 6.80937 94.8437 79.2541 54.6126 -91.8455 GPRESSAVG: 67080 109.704 42.021 20.8066 -97.6281 5.75482 90.8461 67.6109 59.0633 -89.1443 TIMING: 67080 CPU: 175.487, 0.00255861/step Wall: 175.487, 0.00255861/step, 8.5287e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 67080 371.9172 1196.3931 1707.5272 68.8392 -253560.3485 28260.9598 80.3551 0.0000 19264.5984 -202609.7587 167.0726 -221874.3570 -202553.2473 167.2753 30.6430 67.5042 535978.9198 9.2261 8.7715 PRESSURE: 67120 166.045 47.0726 -6.71347 -98.7154 153.473 -101.777 56.2078 -132.668 132.334 GPRESSURE: 67120 234.852 -8.03627 43.0653 -3.76472 172.588 -106.24 59.636 -164.603 164.98 PRESSAVG: 67120 6.46614 122.185 47.417 -42.7504 3.33695 -50.1045 127.225 -81.0652 -24.0601 GPRESSAVG: 67120 12.504 123.519 49.6573 -42.4201 7.21854 -46.0394 134.304 -80.3873 -32.7312 TIMING: 67120 CPU: 175.589, 0.00255607/step Wall: 175.589, 0.00255607/step, 5.68015e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 67120 406.6806 1202.7336 1686.1061 69.7390 -253848.7876 28455.5842 81.9062 0.0000 19334.8985 -202611.1393 167.6823 -221946.0378 -202550.6011 167.0966 150.6173 190.8063 535680.4700 -4.7523 -4.3362 PRESSURE: 67160 92.8135 -66.8246 116.181 -92.1777 47.8349 39.7517 127.935 1.77908 -154.178 GPRESSURE: 67160 104.637 5.46254 129.548 -122.367 89.0059 16.6279 81.6871 -9.54273 -100.041 PRESSAVG: 67160 103.225 20.5904 17.629 -53.3037 -7.01211 -51.9206 51.4071 -82.1276 1.92234 GPRESSAVG: 67160 100.543 16.6089 12.2494 -53.4658 -8.88723 -49.818 43.3186 -79.5386 6.55565 TIMING: 67160 CPU: 175.691, 0.00255778/step Wall: 175.691, 0.00255778/step, 2.84198e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 67160 389.7152 1197.8365 1678.4971 56.5347 -253585.3835 28219.0148 85.4290 0.0000 19378.1831 -202580.1731 168.0577 -221958.3563 -202522.5331 167.5230 -4.5100 31.2005 536123.1170 32.7117 32.7373 PRESSURE: 67200 183.716 162.327 47.8965 181.914 225.124 196.833 32.4739 178.044 138.797 GPRESSURE: 67200 204.42 168.949 49.0099 230.969 281.37 138.278 83.5297 193.454 174.508 PRESSAVG: 67200 7.98096 36.7213 32.2848 28.849 1.54041 -0.863676 13.8748 -32.0856 -13.1871 GPRESSAVG: 67200 2.57377 42.0179 38.8531 26.7706 4.17716 -0.828595 14.834 -37.1182 -9.65365 TIMING: 67200 CPU: 175.793, 0.0025297/step Wall: 175.793, 0.0025297/step, 0 hours remaining, 209.085938 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: 67200 379.5626 1187.8143 1692.0967 62.0576 -253652.7440 28405.7994 79.8605 0.0000 19242.8987 -202602.6544 166.8844 -221845.5531 -202547.8518 167.1384 182.5455 220.0995 535739.9784 -1.2219 -0.9676 TCL: Setting parameter langevintemp to 171 TCL: Setting parameter langevinpistontemp to 171 TCL: Running for 600 steps PRESSURE: 67200 183.549 163.389 45.0866 182.975 227.663 196.457 29.6638 177.668 138.56 GPRESSURE: 67200 204.111 168.787 48.7401 230.807 280.984 138.17 83.2597 193.346 174.268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67200 379.5626 1187.8143 1692.0967 62.0576 -253652.7450 28405.7995 79.8605 0.0000 19242.3286 -202603.2254 166.8795 -221845.5540 -202544.4817 166.8795 183.2573 219.7881 535739.9784 183.2573 219.7881 PRESSURE: 67240 162.541 -24.1345 74.3097 23.6464 -79.6112 -15.1757 62.0383 -81.9265 13.2898 GPRESSURE: 67240 183.269 -56.1901 82.5857 38.5521 -34.6208 5.73202 67.3928 -126.491 57.3056 PRESSAVG: 67240 60.6349 8.84 26.2801 50.5265 -40.0808 74.6975 20.7733 32.8409 -103.66 GPRESSAVG: 67240 67.0252 15.0705 28.2262 48.395 -42.5347 77.7381 23.2289 29.9091 -106.943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67240 CPU: 175.9, 0.00254366/step Wall: 175.9, 0.00254366/step, 0.000395681 hours remaining, 209.085938 MB of memory in use. ENERGY: 67240 383.8811 1211.7792 1705.0706 62.0790 -253576.3438 28266.1214 82.8884 0.0000 19223.3769 -202641.1472 166.7151 -221864.5241 -202581.0958 166.9142 32.0731 68.6512 535262.8051 -27.7019 -27.4843 PRESSURE: 67280 52.3294 58.557 -42.8777 114.416 88.491 47.206 -56.8932 -50.4863 7.01947 GPRESSURE: 67280 79.2634 94.4361 1.61848 194.977 118.26 119.065 -46.9899 -66.9379 64.3969 PRESSAVG: 67280 -22.6155 81.9624 80.2701 133.597 7.28637 36.1437 63.9983 -40.0776 17.0821 GPRESSAVG: 67280 -19.0724 85.5973 72.3289 135.571 3.49065 30.2503 67.5844 -39.3809 17.9287 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67280 CPU: 176.002, 0.00254535/step Wall: 176.002, 0.00254535/step, 0.000367661 hours remaining, 209.085938 MB of memory in use. ENERGY: 67280 391.4581 1223.6211 1695.5455 60.9638 -253590.0050 28272.2002 82.5311 0.0000 19215.1451 -202648.5401 166.6437 -221863.6852 -202592.0839 167.2686 49.2800 87.3067 535838.5665 0.5843 0.7823 PRESSURE: 67320 -84.0055 134.951 30.7981 185.877 -132.095 62.072 36.9902 -44.6404 17.7687 GPRESSURE: 67320 -48.4749 189.11 16.5605 119.318 -41.5684 40.5827 36.5421 -65.6767 3.2311 PRESSAVG: 67320 0.242894 6.27562 35.3731 63.4197 64.4456 145.215 30.4651 36.3675 26.7714 GPRESSAVG: 67320 -2.5289 -5.53286 43.2863 68.6057 68.5312 154.057 21.4999 36.1661 24.8969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67320 CPU: 176.104, 0.00255332/step Wall: 176.104, 0.00255332/step, 0.000340443 hours remaining, 209.085938 MB of memory in use. ENERGY: 67320 368.7521 1197.7166 1674.0123 65.2966 -253383.0782 28124.4880 80.3051 0.0000 19216.7107 -202655.7967 166.6573 -221872.5075 -202601.0816 167.0364 -66.1105 -28.9374 536116.2856 30.4866 30.2997 PRESSURE: 67360 -403.413 -16.5406 70.6792 -32.8843 44.0098 36.0076 106.421 29.0031 -37.2062 GPRESSURE: 67360 -369.929 -26.9262 162.645 5.36019 86.7173 66.445 83.8631 42.7999 -11.0679 PRESSAVG: 67360 -169.636 24.5261 -35.9163 44.4304 -22.7284 33.6033 -12.7669 -24.4526 93.6295 GPRESSAVG: 67360 -170.514 25.9436 -45.1792 50.0639 -18.7812 25.2344 -11.3967 -23.5044 91.5156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67360 CPU: 176.206, 0.00253657/step Wall: 176.206, 0.00253658/step, 0.000310026 hours remaining, 209.085938 MB of memory in use. ENERGY: 67360 387.2030 1201.9605 1698.2186 67.3088 -253510.4528 28121.8379 80.7490 0.0000 19323.1608 -202630.0142 167.5805 -221953.1751 -202570.8726 167.1881 -132.2030 -98.0931 535768.6034 -32.9116 -32.5931 PRESSURE: 67400 75.3385 -8.72156 -64.4087 -35.982 -39.9422 -24.7439 11.6361 27.9771 0.805661 GPRESSURE: 67400 44.4674 22.9477 -90.9479 -62.005 43.6248 10.3913 -46.2308 -40.9348 60.34 PRESSAVG: 67400 -139.987 0.921455 62.8803 -33.307 140.98 9.16329 114.56 42.0759 66.5328 GPRESSAVG: 67400 -139.372 1.08064 60.692 -40.1163 136.28 4.12253 127.33 42.9605 70.874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67400 CPU: 176.307, 0.0025386/step Wall: 176.307, 0.0025386/step, 0.000282067 hours remaining, 209.085938 MB of memory in use. ENERGY: 67400 387.2546 1166.8194 1701.9949 69.2366 -253658.3268 28202.1488 82.5434 0.0000 19452.6926 -202595.6364 168.7038 -222048.3290 -202537.0094 167.3441 12.0673 49.4774 535830.8927 22.5086 22.5940 PRESSURE: 67440 -101.255 110.17 105.174 92.9218 -23.669 -149.037 174.353 -46.5345 -107.052 GPRESSURE: 67440 -53.4922 157.594 51.5878 114.75 0.169386 -181.446 246.874 9.26876 -63.4084 PRESSAVG: 67440 -8.92638 59.5133 -0.0684602 39.3071 -87.3289 -165.472 61.0243 -76.6533 86.0765 GPRESSAVG: 67440 -8.40976 66.6175 1.25533 38.0665 -83.9578 -162.164 56.529 -78.6935 82.9876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67440 CPU: 176.409, 0.00254451/step Wall: 176.409, 0.00254451/step, 0.000254451 hours remaining, 209.085938 MB of memory in use. ENERGY: 67440 375.9589 1159.8033 1677.6938 66.0702 -253442.6818 28090.2346 77.7722 0.0000 19359.8052 -202635.3436 167.8983 -221995.1488 -202575.2175 167.7756 -77.3254 -38.9104 536253.0216 -3.3929 -3.1266 PRESSURE: 67480 -36.9938 8.08991 -32.3949 -21.3185 -115.011 -173.082 104.228 -134.642 -2.96416 GPRESSURE: 67480 -12.0094 -4.82468 -48.4977 28.9283 -81.7935 -200.3 64.5123 -97.84 49.4227 PRESSAVG: 67480 74.8976 30.2742 30.6667 6.00379 -87.9928 -94.3225 139.018 -23.8564 -33.2433 GPRESSAVG: 67480 75.7002 24.6161 39.6999 6.90417 -88.264 -92.5251 137.041 -22.4376 -34.1486 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67480 CPU: 176.511, 0.00254733/step Wall: 176.511, 0.00254733/step, 0.00022643 hours remaining, 209.085938 MB of memory in use. ENERGY: 67480 386.5713 1170.7298 1694.6517 60.8149 -253361.0800 28144.6795 78.2830 0.0000 19301.2087 -202524.1410 167.3901 -221825.3497 -202464.3727 167.5280 -51.6563 -14.7934 535964.7251 -15.4462 -15.5708 PRESSURE: 67520 94.0122 155.123 -71.7167 84.6075 -346.519 -32.3785 1.25576 -63.5202 -55.3095 GPRESSURE: 67520 132.102 229.395 -98.2562 -1.17015 -324.687 -55.7411 7.68126 -74.2807 -22.7666 PRESSAVG: 67520 61.4159 35.8298 -4.63503 -16.1775 -84.9543 -87.4229 108.932 -92.4977 10.39 GPRESSAVG: 67520 60.6572 39.8778 -9.65754 -18.5461 -89.2364 -80.7495 107.26 -99.4507 15.7239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67520 CPU: 176.613, 0.00254495/step Wall: 176.613, 0.00254495/step, 0.000197941 hours remaining, 209.085938 MB of memory in use. ENERGY: 67520 408.8016 1205.4544 1702.8390 62.9031 -253405.6134 28117.8468 73.9066 0.0000 19303.4898 -202530.3721 167.4099 -221833.8619 -202474.1861 167.1747 -102.6055 -71.7840 536036.3970 -4.3828 -4.2851 PRESSURE: 67560 -44.5276 23.5268 16.6617 -62.866 -51.2051 88.5723 12.3877 53.1008 65.7772 GPRESSURE: 67560 -46.3175 68.8052 36.3345 -82.4048 -4.0519 70.3893 -20.2182 61.676 117.864 PRESSAVG: 67560 34.2535 77.7758 6.27056 3.78301 22.9721 35.3168 35.0793 3.32951 -18.4066 GPRESSAVG: 67560 38.7982 72.5972 12.2356 7.99901 21.3421 29.7556 29.5424 8.86569 -21.1458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67560 CPU: 176.715, 0.00254981/step Wall: 176.715, 0.00254981/step, 0.000169988 hours remaining, 209.085938 MB of memory in use. ENERGY: 67560 392.4410 1169.3832 1703.0729 66.4397 -253571.6476 28310.8956 80.0870 0.0000 19358.0536 -202491.2745 167.8831 -221849.3281 -202432.8017 167.7073 -9.9851 22.4982 535856.2712 12.9396 12.9982 PRESSURE: 67600 168.581 106.238 19.2943 -17.4239 211.375 -43.9327 -11.8067 -99.9542 118.749 GPRESSURE: 67600 155.194 164.053 23.2183 -14.2726 292.04 -95.7873 27.2222 -93.7203 153.515 PRESSAVG: 67600 79.9608 102.911 35.2785 0.890801 -32.7698 33.7298 17.9733 -12.1649 3.5339 GPRESSAVG: 67600 74.9329 104.765 21.4285 3.83562 -27.2428 31.4927 31.4023 -9.74906 2.78972 TIMING: 67600 CPU: 176.816, 0.0025417/step Wall: 176.816, 0.0025417/step, 0.000141206 hours remaining, 209.085938 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: 67600 366.1122 1218.1998 1679.9340 63.2859 -253767.4243 28430.7737 80.2175 0.0000 19480.2273 -202448.6739 168.9426 -221928.9012 -202393.0426 167.8544 166.2349 200.2497 535730.2744 16.9083 16.8266 PRESSURE: 67640 -0.74608 53.3528 44.9754 -59.6843 111.213 135.392 -9.8851 104.382 -16.9752 GPRESSURE: 67640 22.1366 118.331 -9.29034 -97.6092 161.692 158.382 -1.56895 32.5827 11.4803 PRESSAVG: 67640 -27.0995 103.61 67.1162 -19.0697 133.741 61.5696 16.8684 11.6686 -36.8012 GPRESSAVG: 67640 -26.5123 106.06 78.3912 -32.1156 136.133 63.7066 11.1727 10.6702 -39.2819 TIMING: 67640 CPU: 176.919, 0.00256546/step Wall: 176.919, 0.00256546/step, 0.00011402 hours remaining, 209.085938 MB of memory in use. ENERGY: 67640 385.1494 1225.9545 1678.6703 63.2800 -253429.2241 28110.2476 77.8778 0.0000 19466.3009 -202421.7436 168.8219 -221888.0445 -202367.4917 168.6179 31.1639 65.1029 535826.3861 23.2800 23.4463 PRESSURE: 67680 -172.822 11.9256 86.0576 -25.7134 -122.562 -31.0983 -2.22996 -37.1253 58.1978 GPRESSURE: 67680 -174.688 5.40674 69.5838 -63.8573 -93.6896 -48.6355 4.50331 -20.6357 139.269 PRESSAVG: 67680 -49.4297 -32.262 36.202 -112.206 -36.8966 165.611 -36.0889 152.287 42.9565 GPRESSAVG: 67680 -49.6222 -26.4732 24.2007 -107.001 -42.8957 156.908 -32.9345 156.698 48.0414 TIMING: 67680 CPU: 177.021, 0.00256364/step Wall: 177.021, 0.00256364/step, 8.54547e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 67680 391.4580 1228.3386 1699.4348 60.5472 -253568.8792 28217.3868 81.5820 0.0000 19473.5751 -202416.5567 168.8849 -221890.1318 -202358.2939 168.2695 -79.0623 -43.0362 535861.3071 -14.4566 -14.8255 PRESSURE: 67720 28.0852 -14.4203 37.5774 -33.3256 -23.9229 24.185 -38.9278 -4.17834 -55.7656 GPRESSURE: 67720 65.0114 -0.333467 20.1877 23.4194 26.3677 67.5992 24.2907 -75.1837 -42.4498 PRESSAVG: 67720 -43.3854 32.3217 -54.6614 10.4195 8.10835 23.4519 -145.987 5.73994 84.3111 GPRESSAVG: 67720 -46.4104 22.0589 -50.7549 14.3064 9.39866 30.6728 -144.732 -1.96108 86.5591 TIMING: 67720 CPU: 177.124, 0.00257238/step Wall: 177.124, 0.00257238/step, 5.71641e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 67720 394.7752 1206.8669 1707.5290 57.3358 -253242.9550 28064.8568 79.4681 0.0000 19335.5271 -202396.5961 167.6877 -221732.1232 -202336.3225 168.0061 -17.2011 16.3098 535868.7229 16.3447 16.5158 PRESSURE: 67760 -228.114 -20.6906 11.9247 -15.1406 52.304 70.8434 40.4048 28.1443 -109.483 GPRESSURE: 67760 -221.67 -42.6115 46.5998 -13.5164 81.4053 62.7409 49.6505 16.9804 -36.1562 PRESSAVG: 67760 -50.6072 -9.2816 -0.880782 -2.57912 69.3778 18.142 -15.1817 -20.9207 14.3776 GPRESSAVG: 67760 -46.7444 -10.9076 -2.16432 9.99305 70.1765 19.2569 -11.7506 -21.1687 9.4811 TIMING: 67760 CPU: 177.226, 0.00254399/step Wall: 177.226, 0.00254399/step, 2.82665e-05 hours remaining, 209.085938 MB of memory in use. ENERGY: 67760 404.7486 1197.8593 1707.0902 69.7982 -253376.6409 28120.4121 84.9927 0.0000 19411.3147 -202380.4252 168.3450 -221791.7399 -202323.1071 168.2849 -95.0975 -58.8070 536121.8963 11.0494 10.9711 PRESSURE: 67800 -57.348 -85.1149 -76.7022 -143.313 -216.477 253.288 34.5193 196.149 50.9388 GPRESSURE: 67800 10.0122 -65.5164 -49.8381 -135.782 -202.295 174.182 41.2993 242.634 76.4059 PRESSAVG: 67800 -20.3999 -128.664 16.6177 -161.939 -45.9165 65.4325 81.8345 21.7704 85.3039 GPRESSAVG: 67800 -19.8132 -131.95 24.2969 -167.927 -44.8575 66.3152 73.3978 23.6769 84.7138 TIMING: 67800 CPU: 177.328, 0.00255589/step Wall: 177.328, 0.00255589/step, 0 hours remaining, 209.085938 MB of memory in use. ENERGY: 67800 392.7028 1189.1810 1710.8442 63.5714 -253374.1702 28207.1577 84.5271 0.0000 19369.3816 -202356.8043 167.9813 -221726.1859 -202297.2528 168.5427 -74.2953 -38.6256 535899.2090 6.3291 6.6811 TCL: Setting parameter langevintemp to 172 TCL: Setting parameter langevinpistontemp to 172 TCL: Running for 600 steps PRESSURE: 67800 -56.5864 -85.4407 -77.0751 -143.638 -216.064 255.9 34.1461 198.761 52.2369 GPRESSURE: 67800 9.69634 -65.2941 -49.8271 -135.559 -202.49 174.701 41.31 243.153 77.1234 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 67800 392.7028 1189.1810 1710.8442 63.5714 -253374.1699 28207.1577 84.5271 0.0000 19368.7863 -202357.3993 167.9762 -221726.1856 -202298.7119 167.9762 -73.4713 -38.5566 535899.2090 -73.4713 -38.5566 PRESSURE: 67840 -198.888 57.8618 2.84742 -51.1603 -155.657 145.276 177.565 99.5781 -153.572 GPRESSURE: 67840 -150.093 72.1943 -34.0011 -95.3301 -129.521 88.1754 172.73 133.507 -126.521 PRESSAVG: 67840 37.4772 35.2289 7.95102 -46.9649 4.00014 132.806 158.812 77.618 -25.4382 GPRESSAVG: 67840 35.3845 39.5624 16.5384 -45.2894 1.81195 133.164 153.305 74.233 -20.108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67840 CPU: 177.437, 0.00256544/step Wall: 177.437, 0.00256544/step, 0.000399068 hours remaining, 209.085938 MB of memory in use. ENERGY: 67840 380.4006 1210.7304 1707.0217 53.1793 -253234.0097 27923.7107 81.6027 0.0000 19539.7371 -202337.6272 169.4587 -221877.3644 -202276.1825 168.7206 -169.3723 -135.3781 536774.2616 5.3464 5.6961 PRESSURE: 67880 126.243 46.6764 -57.67 -78.2585 -84.6339 109.67 58.8208 97.8542 -43.7587 GPRESSURE: 67880 136.85 -30.7005 -109.859 -73.6204 -37.903 163.74 77.0648 96.7166 3.02058 PRESSAVG: 67880 -19.8054 20.7304 -73.5911 -100.308 -133.511 113.225 78.3605 79.9375 163.211 GPRESSAVG: 67880 -22.2516 23.1626 -80.1943 -109.79 -128.559 107.717 79.0398 85.4314 160.264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67880 CPU: 177.539, 0.00255332/step Wall: 177.539, 0.00255332/step, 0.000368813 hours remaining, 209.085938 MB of memory in use. ENERGY: 67880 400.2693 1199.7674 1679.6581 54.5745 -253357.3961 28146.6459 75.2969 0.0000 19481.1898 -202319.9942 168.9510 -221801.1840 -202261.3085 168.4242 -0.7166 33.9893 536091.5441 3.2981 3.1511 PRESSURE: 67920 -24.246 104.598 -64.8271 75.7965 -121.142 148.926 -41.3752 167.864 80.1549 GPRESSURE: 67920 41.5619 153.499 -84.1688 49.8156 -94.2119 155.838 10.3613 175.451 100.014 PRESSAVG: 67920 85.7057 -10.1963 -19.5358 -93.6184 -6.43811 -7.67162 45.0595 2.70798 -63.7442 GPRESSAVG: 67920 85.8513 -14.4828 -22.5199 -86.1012 -12.6127 -9.06347 47.9387 3.59715 -58.0482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67920 CPU: 177.641, 0.00255547/step Wall: 177.641, 0.00255547/step, 0.00034073 hours remaining, 209.085938 MB of memory in use. ENERGY: 67920 394.6451 1190.6867 1683.7420 62.2352 -253382.7925 28211.9067 77.2138 0.0000 19450.6906 -202311.6725 168.6865 -221762.3631 -202256.0315 168.8136 -21.7445 15.7880 536408.2731 5.1745 5.0635 PRESSURE: 67960 51.0227 106.588 22.1216 138.353 -181.252 -11.3051 35.5309 26.8341 85.8775 GPRESSURE: 67960 96.9841 54.0664 0.778018 139.506 -169.266 -71.4614 37.9714 52.0913 137.952 PRESSAVG: 67960 18.9299 121.975 -60.8259 131.92 -120.215 26.7601 -43.2306 59.8017 105.498 GPRESSAVG: 67960 20.6865 132.15 -63.6063 124.794 -117.876 30.9464 -42.4498 55.7899 101.59 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67960 CPU: 177.743, 0.0025448/step Wall: 177.743, 0.0025448/step, 0.000311032 hours remaining, 209.085938 MB of memory in use. ENERGY: 67960 403.7642 1192.3726 1691.2429 62.6006 -253160.5254 28103.1136 77.7048 0.0000 19314.0041 -202315.7225 167.5011 -221629.7266 -202258.5496 168.8108 -14.7838 21.8900 536339.6041 1.4043 1.4668 WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES PRESSURE: 68000 133.105 20.1605 113.377 44.0847 -41.3649 83.7587 90.6152 140.903 195.317 GPRESSURE: 68000 187.982 13.4651 21.5375 29.0075 -24.1535 131.025 134.288 197.982 233.52 PRESSAVG: 68000 56.4948 2.13218 81.0988 28.4167 -100.766 -3.003 88.0807 37.2753 65.4783 GPRESSAVG: 68000 59.6713 2.33052 80.6243 26.9783 -104.691 -3.64437 89.1368 42.3021 66.8474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68000 CPU: 177.863, 0.00300144/step Wall: 177.863, 0.00300143/step, 0.000333493 hours remaining, 209.085938 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: 68000 400.3215 1202.6528 1697.0361 66.3094 -253625.4465 28401.7788 83.1632 0.0000 19412.9365 -202361.2481 168.3591 -221774.1847 -202298.6682 168.1777 95.6855 132.4497 535456.7906 7.0688 7.2758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 PRESSURE: 68040 -91.5264 80.2999 59.6863 108.008 -244.91 -47.5635 2.01979 -20.5728 -84.6372 GPRESSURE: 68040 -59.986 -0.0418992 6.60681 122.583 -186.536 -48.9736 -7.50349 28.7113 -61.3832 PRESSAVG: 68040 29.0093 71.5023 12.4454 96.4278 -0.248709 19.5047 -41.7601 65.4272 -40.7024 GPRESSAVG: 68040 28.4252 64.9929 5.71061 104.817 3.52129 19.518 -43.7208 60.8457 -44.6389 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68040 CPU: 177.967, 0.00260934/step Wall: 177.967, 0.00260934/step, 0.000260934 hours remaining, 209.085938 MB of memory in use. ENERGY: 68040 409.4754 1212.6290 1684.7878 69.2971 -253225.9301 28007.9894 85.1705 0.0000 19420.3035 -202336.2775 168.4229 -221756.5809 -202272.1323 168.5299 -140.3580 -102.6352 536067.7660 -3.9806 -4.2308 PRESSURE: 68080 216.284 25.81 -136.71 37.6141 232.435 -1.04128 -150.789 -16.1483 18.9336 GPRESSURE: 68080 240.204 44.1224 -121.504 60.5648 288.64 7.773 -109.99 -26.7516 39.6541 PRESSAVG: 68080 -41.0632 69.5928 21.8344 94.1052 -38.8442 -39.8633 -8.36946 -30.222 90.0803 GPRESSAVG: 68080 -45.0285 74.1001 28.6459 88.5678 -35.8579 -41.6006 -2.90319 -28.6188 91.6967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68080 CPU: 178.069, 0.00255586/step Wall: 178.069, 0.00255586/step, 0.000227188 hours remaining, 209.085938 MB of memory in use. ENERGY: 68080 373.5293 1226.6192 1692.3644 60.9267 -253564.2332 28349.4687 78.5825 0.0000 19447.4876 -202335.2548 168.6587 -221782.7425 -202273.5946 168.4569 155.8840 189.4993 535144.8186 3.3910 3.6034 PRESSURE: 68120 -78.6967 -32.7593 -54.2271 -24.8063 -103.664 66.0955 11.3476 48.3308 -17.6752 GPRESSURE: 68120 -70.003 -42.5379 -129.347 -14.0731 -68.1006 67.4518 69.8302 21.432 37.1718 PRESSAVG: 68120 28.0774 14.2063 -57.0738 7.11335 -111.067 115.596 -30.8631 90.0234 65.3951 GPRESSAVG: 68120 31.9298 7.57225 -55.9231 6.80498 -110.821 113.431 -35.2472 93.5023 61.0251 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68120 CPU: 178.171, 0.00254523/step Wall: 178.171, 0.00254523/step, 0.000197963 hours remaining, 209.085938 MB of memory in use. ENERGY: 68120 400.0064 1232.8858 1698.0073 59.8834 -253243.4745 28045.7645 75.0986 0.0000 19426.6606 -202305.1679 168.4781 -221731.8285 -202243.5263 168.5992 -66.6787 -33.6439 535586.5857 -5.8647 -5.9553 PRESSURE: 68160 105.82 71.1143 -125.22 100.717 -21.8404 89.7943 -74.2014 92.2323 120.328 GPRESSURE: 68160 160.052 83.9434 -121.806 112.44 -16.9833 84.9432 -40.5512 139.416 156.038 PRESSAVG: 68160 33.6864 36.9946 -44.3958 61.0742 -27.4751 20.113 35.814 17.2429 26.0181 GPRESSAVG: 68160 30.9576 36.413 -42.5236 65.2977 -29.3529 27.9054 35.1908 14.4071 30.5954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68160 CPU: 178.273, 0.00254325/step Wall: 178.273, 0.00254325/step, 0.00016955 hours remaining, 209.085938 MB of memory in use. ENERGY: 68160 381.1003 1212.6338 1686.3584 65.8967 -253517.7293 28303.7468 80.9270 0.0000 19515.5948 -202271.4716 169.2494 -221787.0664 -202211.2483 168.9358 68.1024 99.7023 535707.7092 10.7431 10.7333 LDB: ============= START OF LOAD BALANCING ============== 181.845 LDB: ============== END OF LOAD BALANCING =============== 181.845 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 181.847 PRESSURE: 68200 0.0781492 65.6758 106.028 52.4313 -286.751 -7.83472 118.182 29.6483 -122.067 GPRESSURE: 68200 19.72 86.4394 108.175 -8.08419 -188.863 -10.598 68.2529 60.4696 -137.397 PRESSAVG: 68200 -19.2667 102.272 -107.301 119.077 -63.3265 16.3073 -78.6687 34.0719 57.9558 GPRESSAVG: 68200 -15.0806 96.9839 -109.094 120.361 -62.3094 15.4413 -75.6231 37.6832 53.5841 TIMING: 68200 CPU: 178.378, 0.00261597/step Wall: 178.378, 0.00261597/step, 0.000145331 hours remaining, 208.316406 MB of memory in use. ENERGY: 68200 406.7286 1211.3625 1680.8344 62.0016 -253204.4897 27996.0339 78.7098 0.0000 19522.3526 -202246.4663 169.3080 -221768.8189 -202185.6810 168.7814 -136.2465 -102.1801 536373.6144 -8.2125 -7.9353 PRESSURE: 68240 -102.032 66.2035 -56.2341 -26.5297 -192.81 -67.0786 -73.4474 -18.3781 -57.4389 GPRESSURE: 68240 -65.1029 115.734 -9.60505 -108.399 -133.461 -74.8627 -104.94 80.6849 -43.4347 PRESSAVG: 68240 9.19067 -56.6621 47.6536 -111.406 -36.9182 -27.2377 38.7858 14.8916 27.4536 GPRESSAVG: 68240 7.71496 -38.1387 50.6023 -125.395 -35.8971 -32.7608 32.186 15.88 28.3972 TIMING: 68240 CPU: 178.48, 0.00255052/step Wall: 178.48, 0.00255052/step, 0.000113356 hours remaining, 208.316406 MB of memory in use. ENERGY: 68240 401.1215 1206.2221 1698.9057 61.1962 -253175.1633 28046.4130 76.9477 0.0000 19469.4455 -202214.9116 168.8491 -221684.3571 -202156.3559 168.2583 -117.4270 -80.6663 536198.7715 -0.0913 0.0717 PRESSURE: 68280 -12.1548 82.2606 0.694388 -20.9536 -205.662 37.1412 16.2436 67.7731 -139.337 GPRESSURE: 68280 -6.18916 63.2424 -18.7899 -35.1233 -139.744 -34.7855 -7.07016 29.5323 -102.139 PRESSAVG: 68280 67.7693 152.823 -5.01511 53.6713 -75.3154 -35.7398 -6.20649 6.38011 16.2466 GPRESSAVG: 68280 67.5863 144.21 -7.66564 56.9986 -77.496 -32.5468 5.02026 9.70306 19.5542 TIMING: 68280 CPU: 178.581, 0.00254665/step Wall: 178.581, 0.00254664/step, 8.48882e-05 hours remaining, 208.316406 MB of memory in use. ENERGY: 68280 369.5865 1220.8675 1693.5839 60.7941 -253027.9171 27887.0555 84.4756 0.0000 19520.0980 -202191.4560 169.2884 -221711.5540 -202131.4172 168.8053 -119.0513 -82.6908 536398.0083 2.9002 3.2148 LDB: ============= START OF LOAD BALANCING ============== 182.103 LDB: Largest compute 5841 load 0.017842 is 15.1% of average load 0.118350 LDB: Average compute 0.001328 is 1.1% of average load 0.118350 LDB: TIME 182.106 LOAD: AVG 0.11835 MAX 0.165385 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.316 MB LDB: TIME 182.107 LOAD: AVG 0.11835 MAX 0.165385 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 182.107 LOAD: AVG 0.11835 MAX 0.165385 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 182.109 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 182.113 PRESSURE: 68320 29.3556 147.275 94.7353 12.3402 -58.8731 42.3011 148.441 51.8508 51.7584 GPRESSURE: 68320 79.1972 168.267 71.1208 64.6004 -26.0861 113.674 137.355 87.0804 76.9631 PRESSAVG: 68320 -5.1269 34.2477 42.8457 -89.6746 -69.3932 130.808 90.2034 150.293 47.4971 GPRESSAVG: 68320 -4.83557 24.0371 42.0868 -75.4016 -69.6073 135.114 88.0806 135.844 47.2505 TIMING: 68320 CPU: 178.696, 0.00285271/step Wall: 178.696, 0.00285271/step, 6.33935e-05 hours remaining, 208.769531 MB of memory in use. ENERGY: 68320 394.3730 1188.5012 1700.9467 58.4774 -253160.6557 28119.7393 83.5944 0.0000 19470.6033 -202144.4204 168.8592 -221615.0237 -202086.7210 168.7400 7.4136 43.3580 535892.0973 -9.0077 -9.0641 PRESSURE: 68360 106.405 -3.46698 -21.312 -91.644 9.14501 -75.8312 10.5858 -82.1192 -90.3655 GPRESSURE: 68360 125.134 70.3575 8.86768 -158.767 54.399 -60.3489 -28.93 -85.7357 -45.2028 PRESSAVG: 68360 79.3685 162.06 5.0209 49.6946 18.8562 14.4395 40.3162 18.2149 -46.077 GPRESSAVG: 68360 82.9279 163.504 10.2931 46.2349 21.1188 13.4101 35.3564 23.1594 -52.3603 TIMING: 68360 CPU: 178.798, 0.00255337/step Wall: 178.798, 0.00255338/step, 2.83708e-05 hours remaining, 208.769531 MB of memory in use. ENERGY: 68360 386.1283 1207.8049 1697.5130 64.0428 -253213.3927 28084.8384 78.2217 0.0000 19586.4791 -202108.3644 169.8641 -221694.8435 -202049.0053 169.4992 8.3948 44.7768 536265.9056 17.3826 17.2288 PRESSURE: 68400 8.05626 77.987 84.1244 -28.7789 132.725 162.193 36.2215 175.076 123.755 GPRESSURE: 68400 30.9794 16.8957 108.144 -20.7739 185.233 114.922 28.4958 191.682 153.528 PRESSAVG: 68400 81.045 8.65432 89.2371 -87.0695 -46.743 -3.56484 87.8367 3.9037 -36.9305 GPRESSAVG: 68400 77.9884 11.554 84.839 -92.9656 -48.8182 -6.76316 83.3167 4.47079 -33.1461 TIMING: 68400 CPU: 178.9, 0.00255131/step Wall: 178.9, 0.00255131/step, 0 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: 68400 391.3272 1188.8226 1690.5522 63.2932 -253451.0708 28266.9637 81.5702 0.0000 19635.2524 -202133.2893 170.2871 -221768.5417 -202068.9537 169.4699 88.1788 123.2470 535576.1852 -0.8762 -1.3253 TCL: Setting parameter langevintemp to 173 TCL: Setting parameter langevinpistontemp to 173 TCL: Running for 600 steps PRESSURE: 68400 11.1173 76.6908 82.5773 -30.0751 128.962 162.555 34.6747 175.438 123.403 GPRESSURE: 68400 31.0475 17.2832 108.322 -20.3863 185.783 114.924 28.6746 191.683 153.692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68400 391.3272 1188.8226 1690.5522 63.2932 -253451.0706 28266.9638 81.5702 0.0000 19634.6618 -202133.8797 170.2820 -221768.5415 -202074.1939 170.2820 87.8273 123.5075 535576.1852 87.8273 123.5075 PRESSURE: 68440 -175.329 147.301 -6.4809 60.6312 -274.535 -65.1678 -132.141 -58.8917 -257.224 GPRESSURE: 68440 -182.061 191.225 -4.18369 77.1582 -208.086 -96.1694 -103.994 -14.3945 -216.064 PRESSAVG: 68440 11.839 117.602 21.5349 13.0001 -22.1182 17.6172 -79.1966 26.2078 -24.4798 GPRESSAVG: 68440 12.0811 113.259 27.4277 16.8683 -22.9995 18.8226 -81.9886 26.1315 -23.0629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68440 CPU: 179.007, 0.00254497/step Wall: 179.007, 0.00254497/step, 0.000395884 hours remaining, 208.769531 MB of memory in use. ENERGY: 68440 394.0735 1189.5202 1682.0883 60.3626 -252675.3676 27766.1671 81.3053 0.0000 19401.7050 -202100.1457 168.2616 -221501.8507 -202040.2731 168.4519 -235.6958 -202.0706 536486.3602 -11.5863 -11.3271 PRESSURE: 68480 -79.7499 130.945 59.8081 100.586 -6.29875 134.285 -51.2885 124.473 -0.915625 GPRESSURE: 68480 -24.7002 145.932 97.8484 99.2083 23.7619 165.752 -103.309 164.444 25.238 PRESSAVG: 68480 40.9199 126.996 81.6097 70.7091 -28.2651 21.7183 -41.5486 21.3246 -33.0206 GPRESSAVG: 68480 43.6201 132.09 70.5008 68.7522 -32.2027 22.9343 -30.1756 17.8576 -32.1726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68480 CPU: 179.11, 0.002575/step Wall: 179.11, 0.002575/step, 0.000371945 hours remaining, 208.769531 MB of memory in use. ENERGY: 68480 399.6574 1200.0794 1687.3777 57.4919 -253236.3885 28165.1449 80.6548 0.0000 19569.4603 -202076.5220 169.7165 -221645.9823 -202018.5062 169.0530 -28.9881 8.0999 536126.0435 -6.7886 -6.9184 PRESSURE: 68520 76.9642 48.9809 -21.5685 6.73798 48.1999 129.442 -132.389 99.6586 153.793 GPRESSURE: 68520 119.171 -72.1238 -21.9175 16.214 94.9606 108.935 -177.44 51.6451 164.951 PRESSAVG: 68520 82.0202 45.1841 4.11251 11.9808 -35.1554 85.2801 -105.883 70.0068 46.0281 GPRESSAVG: 68520 81.7252 50.5706 15.4164 6.61222 -32.6959 82.8242 -113.879 75.3961 44.3048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68520 CPU: 179.213, 0.00256505/step Wall: 179.213, 0.00256505/step, 0.000342006 hours remaining, 208.769531 MB of memory in use. ENERGY: 68520 381.4800 1175.4102 1692.9227 65.5767 -253198.2611 28223.3406 86.1578 0.0000 19532.4154 -202040.9577 169.3952 -221573.3731 -201984.6045 169.5820 92.9856 126.3609 535771.6499 30.9643 31.1114 PRESSURE: 68560 100.606 -6.97624 153.346 -52.3399 -35.024 92.0162 91.916 81.8358 -37.6114 GPRESSURE: 68560 161.754 -70.2134 211.002 -41.5017 -33.62 67.9504 76.3402 157.237 7.29839 PRESSAVG: 68560 -111.383 85.2732 44.0175 53.1595 59.8931 77.2086 -24.3893 51.7662 4.24704 GPRESSAVG: 68560 -113.227 72.0693 42.7409 65.5037 60.0354 71.7501 -28.741 60.2111 5.88585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68560 CPU: 179.316, 0.00256778/step Wall: 179.316, 0.00256778/step, 0.00031384 hours remaining, 208.769531 MB of memory in use. ENERGY: 68560 389.5660 1191.7753 1688.5530 56.0166 -253097.5654 28137.7660 81.9000 0.0000 19499.4136 -202052.5748 169.1090 -221551.9884 -201992.9373 169.2497 9.3235 45.1441 536045.6136 -15.7476 -15.7685 PRESSURE: 68600 128.16 45.4287 47.8644 -40.885 50.5485 86.3935 -37.2185 92.5073 0.514268 GPRESSURE: 68600 184.429 -4.09661 156.581 -63.1686 77.1595 107.748 -47.3315 101.73 22.6575 PRESSAVG: 68600 162.422 -43.0101 22.1433 -116.841 -101.653 96.6068 -63.0345 95.802 -9.67862 GPRESSAVG: 68600 159.686 -31.4275 22.8635 -131.978 -95.9563 96.3504 -52.872 91.1923 -13.4717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68600 CPU: 179.418, 0.00255506/step Wall: 179.418, 0.00255506/step, 0.000283895 hours remaining, 208.769531 MB of memory in use. ENERGY: 68600 369.7956 1176.7648 1701.8185 61.7991 -253100.9049 28133.3130 77.3466 0.0000 19577.1028 -202002.9644 169.7828 -221580.0672 -201945.0203 169.8448 59.7408 94.7486 536382.5478 17.0300 16.7527 PRESSURE: 68640 96.9096 97.6511 43.9723 69.0743 -182.605 -3.22627 17.9184 -3.59496 11.7094 GPRESSURE: 68640 152.294 159.692 95.4345 45.0315 -135.052 24.0483 6.10447 31.7955 5.87005 PRESSAVG: 68640 62.4837 30.7146 102.158 -41.7573 -35.6599 94.4591 42.2189 102.923 -37.8016 GPRESSAVG: 68640 63.2583 32.1578 97.3119 -36.3996 -39.2298 91.5196 40.5339 109.819 -36.1676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68640 CPU: 179.52, 0.00255758/step Wall: 179.52, 0.00255758/step, 0.000255758 hours remaining, 208.769531 MB of memory in use. ENERGY: 68640 419.3765 1212.9697 1700.9250 57.5685 -253166.0270 28209.0838 77.7231 0.0000 19480.9331 -202007.4475 168.9488 -221488.3805 -201949.4765 169.4662 -24.6621 7.7041 536417.5731 -3.6592 -4.0464 PRESSURE: 68680 0.220261 30.3096 173.393 23.1402 -30.1483 29.9065 207.82 29.8375 75.0875 GPRESSURE: 68680 53.9181 65.7941 139.34 -3.67744 0.161484 25.7272 250.087 20.2877 98.4226 PRESSAVG: 68680 -16.868 35.0875 86.8864 26.3272 -12.441 24.9676 87.914 26.5021 8.81148 GPRESSAVG: 68680 -17.2283 31.3425 84.7635 27.8736 -11.963 30.6713 85.5901 13.508 8.63278 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68680 CPU: 179.623, 0.00255528/step Wall: 179.623, 0.00255528/step, 0.000227136 hours remaining, 208.769531 MB of memory in use. ENERGY: 68680 391.1104 1194.3028 1686.2842 54.6890 -253048.0860 28111.9317 80.5063 0.0000 19533.4701 -201995.7916 169.4044 -221529.2617 -201939.7438 169.8896 15.0531 50.8341 536531.3339 -6.8325 -6.8528 PRESSURE: 68720 -312.603 26.5571 -0.283908 35.2923 22.1395 -6.75492 126.689 -4.43165 -140.499 GPRESSURE: 68720 -254.292 159.591 -32.1297 14.5545 52.33 17.6316 131.378 44.9522 -119.014 PRESSAVG: 68720 -29.7715 69.584 53.9706 60.7328 135.226 31.6899 142.456 28.3333 -115.546 GPRESSAVG: 68720 -31.9429 76.473 59.0648 59.6159 136.391 33.8336 142.242 31.9454 -113.97 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68720 CPU: 179.725, 0.00255157/step Wall: 179.725, 0.00255157/step, 0.000198456 hours remaining, 208.769531 MB of memory in use. ENERGY: 68720 384.5806 1192.1950 1686.6118 62.3102 -252868.7926 27922.1078 81.8999 0.0000 19562.7082 -201976.3791 169.6580 -221539.0873 -201914.2953 169.8675 -143.6544 -106.9922 536670.1456 -3.3638 -3.1740 PRESSURE: 68760 108.483 162.045 6.08846 147.915 112.108 71.0905 65.9407 54.9679 -196.043 GPRESSURE: 68760 120.353 209.171 -8.17647 115.753 108.559 68.7574 122.908 96.3871 -89.8053 PRESSAVG: 68760 13.8703 15.3636 35.0574 17.0652 -43.2739 87.7208 142.264 81.8918 -10.5885 GPRESSAVG: 68760 18.0269 9.80353 27.7445 18.0759 -47.9366 80.7451 148.997 76.5446 -9.15611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68760 CPU: 179.827, 0.00254973/step Wall: 179.827, 0.00254973/step, 0.000169982 hours remaining, 208.769531 MB of memory in use. ENERGY: 68760 400.2962 1214.9724 1700.1886 59.4031 -252899.6937 27917.5289 80.9425 0.0000 19575.4690 -201950.8930 169.7686 -221526.3620 -201892.6010 169.1806 8.1828 46.3686 535855.8861 -13.3307 -13.0219 PRESSURE: 68800 30.2912 57.1975 26.578 56.5396 -159.251 -76.2228 -22.7254 -108.399 -88.4307 GPRESSURE: 68800 123.03 62.6861 56.5518 64.3837 -149.62 -112.652 -57.7959 -46.6711 -85.1849 PRESSAVG: 68800 84.9151 46.1101 3.53359 37.1266 57.6313 36.2438 5.52274 9.06494 -159.726 GPRESSAVG: 68800 83.0863 47.3357 5.77312 33.0365 61.1804 39.234 -4.21973 13.388 -162.565 TIMING: 68800 CPU: 179.929, 0.00256512/step Wall: 179.929, 0.00256512/step, 0.000142507 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: 68800 409.4099 1170.6600 1678.3156 72.3325 -252753.0813 27871.7444 78.9633 0.0000 19518.7785 -201952.8770 169.2770 -221471.6556 -201891.7802 169.7427 -72.4635 -37.2584 536919.0798 -5.7267 -6.0996 PRESSURE: 68840 139.341 93.8755 -42.743 93.5205 -29.5978 25.6739 -112.015 44.5005 24.4849 GPRESSURE: 68840 134.178 57.7842 14.1966 168.764 6.86679 106.713 -132.125 -51.9521 82.1997 PRESSAVG: 68840 109.44 38.5944 47.3418 38.1283 -36.9425 16.5159 -16.821 9.82983 -89.9138 GPRESSAVG: 68840 108.751 42.4582 49.7993 37.8641 -40.1584 16.9316 -12.0501 4.10073 -87.2558 TIMING: 68840 CPU: 180.032, 0.00256047/step Wall: 180.032, 0.00256047/step, 0.000113799 hours remaining, 208.769531 MB of memory in use. ENERGY: 68840 384.3706 1203.1452 1696.4708 62.8474 -253071.7213 28148.0977 84.1653 0.0000 19587.1336 -201905.4907 169.8698 -221492.6242 -201849.3724 169.6204 44.7426 74.4148 536279.7064 -5.8053 -6.2212 PRESSURE: 68880 -155.959 86.7256 33.6544 90.3437 -68.793 140.938 -68.7063 152.504 61.8092 GPRESSURE: 68880 -65.8836 59.6627 40.3225 155.115 -46.7808 105.711 -96.8677 137.966 57.6721 PRESSAVG: 68880 -13.5779 58.7122 -3.46421 67.3113 -26.0095 73.7711 -98.9794 89.7266 74.3396 GPRESSAVG: 68880 -16.5763 53.0995 -0.7172 78.1924 -26.6887 78.7882 -102.587 82.4813 78.2715 TIMING: 68880 CPU: 180.135, 0.00257354/step Wall: 180.135, 0.00257354/step, 8.57846e-05 hours remaining, 208.769531 MB of memory in use. ENERGY: 68880 379.0178 1210.9662 1686.2160 65.1693 -252975.0135 27940.8788 90.7276 0.0000 19693.0045 -201909.0332 170.7879 -221602.0378 -201850.8225 169.7029 -54.3144 -18.3308 536848.2417 11.5841 11.6689 PRESSURE: 68920 43.0194 7.0888 -25.9254 -23.8128 91.1438 -40.6956 -127.629 -63.9367 34.562 GPRESSURE: 68920 20.5638 39.6175 6.25569 -85.1511 160.643 -21.8537 -117.739 -57.88 89.407 PRESSAVG: 68920 -34.501 32.3533 82.0086 11.2755 -47.7796 35.4086 -21.8783 30.4407 12.6797 GPRESSAVG: 68920 -31.5652 36.7233 78.221 -1.92174 -42.3674 28.1272 -14.7223 48.3822 5.03231 TIMING: 68920 CPU: 180.237, 0.00255991/step Wall: 180.237, 0.00255991/step, 5.68868e-05 hours remaining, 208.769531 MB of memory in use. ENERGY: 68920 408.2851 1204.2045 1679.5173 61.8296 -253192.6743 28274.0404 88.7503 0.0000 19603.6497 -201872.3975 170.0130 -221476.0472 -201814.1661 169.8367 56.2417 90.2047 536609.3221 -23.2003 -22.9667 PRESSURE: 68960 -46.2488 -28.0709 84.5942 -80.1228 -92.8937 106.464 47.9021 71.7526 -48.7431 GPRESSURE: 68960 -12.1499 18.2571 65.924 -96.0265 -21.2972 54.4223 8.88546 124.29 -48.498 PRESSAVG: 68960 -56.8174 -19.285 50.9338 -51.5798 7.0869 45.3041 -13.6331 13.8291 99.2712 GPRESSAVG: 68960 -60.4479 -23.0011 51.2939 -51.8542 7.35484 49.4006 -18.2281 9.70875 101.639 TIMING: 68960 CPU: 180.34, 0.00257332/step Wall: 180.34, 0.00257332/step, 2.85925e-05 hours remaining, 208.769531 MB of memory in use. ENERGY: 68960 399.6612 1189.8819 1703.9398 62.2947 -253080.9522 28088.2068 80.9930 0.0000 19666.7569 -201889.2181 170.5603 -221555.9749 -201832.1123 170.7917 -62.6285 -27.3150 536710.0552 16.5136 16.1818 PRESSURE: 69000 262.588 33.251 124.394 -26.3162 -72.2706 157.424 131.342 140.889 139.579 GPRESSURE: 69000 287.939 61.4708 94.8263 -67.4711 -53.2268 195.039 149.845 105.381 197.766 PRESSAVG: 69000 98.2305 66.1042 53.6199 -4.77106 -195.178 92.4835 41.003 70.2211 63.1175 GPRESSAVG: 69000 102.203 65.902 54.9508 -2.06013 -196.02 95.1136 41.3303 69.9236 59.6486 TIMING: 69000 CPU: 180.443, 0.00259091/step Wall: 180.443, 0.0025909/step, 0 hours remaining, 208.769531 MB of memory in use. ENERGY: 69000 393.6597 1183.9855 1701.2124 68.3143 -253138.8634 28108.1304 75.5411 0.0000 19715.0606 -201892.9595 170.9792 -221608.0201 -201832.2876 169.8701 109.9656 144.1594 536187.3312 -11.2768 -11.3896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 174 TCL: Setting parameter langevinpistontemp to 174 TCL: Running for 600 steps PRESSURE: 69000 264.866 30.9567 125.218 -28.6106 -72.9284 154.685 132.165 138.15 136.048 GPRESSURE: 69000 288.388 61.4899 95.1423 -67.4521 -53.5789 194.999 150.161 105.341 197.788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 69000 393.6597 1183.9855 1701.2124 68.3143 -253138.8642 28108.1304 75.5411 0.0000 19714.4651 -201893.5558 170.9741 -221608.0208 -201833.6021 170.9741 109.3286 144.1988 536187.3312 109.3286 144.1988 PRESSURE: 69040 -141.684 -48.2328 9.56281 -52.1383 -16.6826 98.9486 44.1461 96.7354 -61.5933 GPRESSURE: 69040 -111.282 -14.95 68.2425 -43.8896 32.4314 95.2906 -36.4839 72.6361 -27.5002 PRESSAVG: 69040 30.7131 43.9295 45.7568 8.92515 -1.39058 108.906 65.0819 93.5956 -0.63313 GPRESSAVG: 69040 32.962 44.9592 56.1486 10.5802 -2.02723 111.537 57.1503 96.8666 -3.69541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69040 CPU: 181.142, 0.00256577/step Wall: 181.142, 0.00256578/step, 0.000399121 hours remaining, 208.894531 MB of memory in use. ENERGY: 69040 417.0850 1212.7433 1711.7710 72.4871 -252798.2675 27845.7203 78.9075 0.0000 19597.3005 -201862.2528 169.9580 -221459.5533 -201803.4218 169.8776 -73.3199 -35.4504 536341.3567 9.5631 9.0798 PRESSURE: 69080 -121.34 -134.301 -4.63211 -125.51 -24.0898 51.443 44.8139 48.4257 -287.285 GPRESSURE: 69080 -71.1072 -88.9387 57.2314 -108.149 50.1728 98.543 21.2764 28.183 -298.151 PRESSAVG: 69080 1.57863 -41.7387 6.79926 -32.5202 16.7621 35.1715 54.3637 39.3457 -12.4256 GPRESSAVG: 69080 -2.12637 -41.7273 -7.94607 -32.3171 18.9617 30.9559 56.8313 31.4525 -10.6151 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69080 CPU: 181.244, 0.00255122/step Wall: 181.244, 0.00255122/step, 0.000368509 hours remaining, 208.894531 MB of memory in use. ENERGY: 69080 422.7466 1214.8579 1687.1191 65.5404 -252924.4065 27943.6425 82.6817 0.0000 19701.9987 -201805.8195 170.8659 -221507.8182 -201745.3022 170.4117 -144.2382 -106.3619 536310.5819 1.9717 2.0734 PRESSURE: 69120 -12.8381 177.259 95.2244 198.12 88.2196 149.191 86.1256 139.695 120.965 GPRESSURE: 69120 48.2081 163.276 110.428 207.572 85.5048 101.617 51.0703 152.666 172.398 PRESSAVG: 69120 -8.85964 18.8199 90.2709 44.1853 91.6049 110.133 115.616 101.909 -119.629 GPRESSAVG: 69120 -6.56714 10.4232 92.5427 43.2043 86.5704 109.24 121.82 118.595 -118.862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69120 CPU: 181.347, 0.00256791/step Wall: 181.347, 0.00256791/step, 0.000342388 hours remaining, 208.894531 MB of memory in use. ENERGY: 69120 391.5039 1202.7337 1706.4144 67.6317 -253028.2637 28131.2902 88.6110 0.0000 19632.4818 -201807.5970 170.2631 -221440.0788 -201753.0076 170.5358 65.4488 102.0368 536046.4878 -12.2945 -12.9528 PRESSURE: 69160 -54.3002 33.9892 106.106 47.2884 -194.909 10.5976 101.861 -5.1764 -74.8336 GPRESSURE: 69160 8.38893 86.9699 134.73 20.606 -182.736 92.2047 110.786 -21.792 -40.7225 PRESSAVG: 69160 -63.8375 50.3874 66.8323 61.6785 -26.9682 61.91 51.9686 49.3752 64.085 GPRESSAVG: 69160 -61.6065 55.5574 64.2532 64.1407 -27.6411 66.9844 52.6755 38.1621 63.4645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69160 CPU: 181.449, 0.00256185/step Wall: 181.449, 0.00256184/step, 0.000313114 hours remaining, 208.894531 MB of memory in use. ENERGY: 69160 399.6545 1215.3698 1690.3915 71.5691 -252939.6246 27960.8055 80.4456 0.0000 19730.7700 -201790.6187 171.1155 -221521.3887 -201724.4058 170.9533 -108.0144 -71.6897 536401.4441 -8.9069 -8.5944 PRESSURE: 69200 11.7947 118.133 112.256 115.969 34.3084 -71.0821 129.197 -104.544 12.9364 GPRESSURE: 69200 56.8292 156.388 137.997 64.5353 45.907 -19.4441 146.598 -112.571 82.2598 PRESSAVG: 69200 12.0253 109.929 74.7862 109.214 -6.45844 63.3706 82.959 39.0265 56.9751 GPRESSAVG: 69200 10.0905 109.086 75.471 115.441 -9.02008 61.3669 86.9685 41.3931 61.0564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69200 CPU: 181.552, 0.00255967/step Wall: 181.552, 0.00255968/step, 0.000284408 hours remaining, 208.894531 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: 69200 401.3994 1208.4393 1708.7795 62.3895 -253067.6873 28149.8571 85.9164 0.0000 19700.6437 -201750.2625 170.8542 -221450.9062 -201690.1895 170.5383 19.6798 61.6653 536074.2065 20.8473 20.7089 PRESSURE: 69240 -192.433 -52.9594 -98.9263 -1.52037 -61.1176 117.443 -22.4541 90.9203 -8.93962 GPRESSURE: 69240 -154.519 -46.0542 -58.6799 13.1836 32.5942 117.407 -15.4808 114.5 -13.5323 PRESSAVG: 69240 -23.3047 66.0443 26.312 95.7373 59.4604 86.7621 82.0071 57.3812 20.3987 GPRESSAVG: 69240 -26.4579 80.6932 36.1842 83.0189 66.9331 90.0972 70.7524 55.4684 15.8088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69240 CPU: 181.654, 0.00254681/step Wall: 181.653, 0.00254681/step, 0.000254681 hours remaining, 208.894531 MB of memory in use. ENERGY: 69240 420.4690 1176.8160 1689.3643 60.6974 -252711.2278 27950.7101 80.5817 0.0000 19616.1610 -201716.4284 170.1215 -221332.5893 -201653.1054 170.8831 -87.4968 -45.1523 536555.5663 18.8515 18.7613 PRESSURE: 69280 50.1523 -14.151 15.2709 63.4882 -61.6484 52.3914 102.577 52.7684 -137.322 GPRESSURE: 69280 60.093 -51.7221 41.46 119.704 -72.0052 79.6242 95.0836 27.106 -20.3156 PRESSAVG: 69280 42.7713 -26.2757 -42.956 45.6004 -51.742 91.0685 37.2661 79.4603 -49.4948 GPRESSAVG: 69280 42.2946 -41.0844 -44.3387 55.2675 -51.7787 85.8897 43.4632 75.7823 -50.7604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69280 CPU: 181.755, 0.00254933/step Wall: 181.755, 0.00254933/step, 0.000226607 hours remaining, 208.894531 MB of memory in use. ENERGY: 69280 407.2296 1218.0608 1693.8607 67.2823 -252988.3139 28096.5446 86.9376 0.0000 19730.2534 -201688.1449 171.1110 -221418.3983 -201623.4368 170.6808 -49.6060 -10.7426 536078.0117 -19.4885 -20.0815 PRESSURE: 69320 -88.8596 -62.1356 -31.8831 20.4816 78.9475 50.3036 37.497 53.8818 102.465 GPRESSURE: 69320 1.40259 -29.4854 -27.5978 16.4408 97.8968 16.6619 6.17743 82.0603 113.663 PRESSAVG: 69320 56.2103 2.22449 39.1063 86.108 -42.4008 48.7763 130.743 45.2532 -6.74303 GPRESSAVG: 69320 59.0378 -2.45009 33.3827 79.9687 -41.1009 50.611 133.904 50.2376 -9.19024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69320 CPU: 181.858, 0.00255618/step Wall: 181.858, 0.00255618/step, 0.000198814 hours remaining, 208.894531 MB of memory in use. ENERGY: 69320 394.2163 1238.4221 1686.1752 67.0566 -252916.4299 28056.2282 88.5891 0.0000 19709.6281 -201676.1142 170.9321 -221385.7423 -201617.3063 170.7741 30.8509 70.9874 535888.5831 2.3555 2.9156 PRESSURE: 69360 245.162 -24.1765 38.1787 59.8728 -67.3152 -5.30338 28.7606 -3.36951 -186.468 GPRESSURE: 69360 298.437 -35.3998 118.822 65.1195 -20.2826 -85.4873 -16.8851 86.7894 -181.372 PRESSAVG: 69360 108.428 -41.2741 -31.8742 46.7622 -61.4047 66.8604 -3.24856 69.2054 -76.0008 GPRESSAVG: 69360 110.856 -34.2886 -23.2844 45.5925 -64.8481 69.1336 -14.2974 67.3766 -75.2129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69360 CPU: 181.96, 0.00254632/step Wall: 181.96, 0.00254632/step, 0.000169755 hours remaining, 208.894531 MB of memory in use. ENERGY: 69360 414.7614 1264.5851 1692.2176 69.6616 -253177.9676 28280.4251 83.8770 0.0000 19703.5725 -201668.8672 170.8796 -221372.4397 -201614.7605 170.7294 -2.8738 32.2609 535927.3321 -9.6591 -9.7349 PRESSURE: 69400 107.553 42.1228 42.6223 43.6975 140.991 32.6883 46.5374 43.4393 16.0502 GPRESSURE: 69400 178.579 -22.2553 8.8027 65.7463 132.663 56.7048 52.2748 -19.6763 80.7876 PRESSAVG: 69400 25.7053 -67.6602 32.5263 -9.64264 -37.4413 -2.47764 36.6582 5.91262 21.7727 GPRESSAVG: 69400 26.6765 -69.7254 19.926 -6.5652 -35.016 -1.81379 46.9354 -0.11449 18.7709 TIMING: 69400 CPU: 182.061, 0.00254496/step Wall: 182.061, 0.00254496/step, 0.000141387 hours remaining, 208.894531 MB of memory in use. ENERGY: 69400 390.4027 1237.0138 1695.8190 69.1787 -253013.2114 28091.5604 76.9501 0.0000 19791.6557 -201660.6310 171.6435 -221452.2867 -201598.7295 171.3914 88.1981 130.6764 536584.8834 3.3456 3.4771 PRESSURE: 69440 114.9 99.5424 84.7449 -8.33554 79.6343 96.783 119.936 93.8258 -135.022 GPRESSURE: 69440 151.172 131.86 56.8813 71.1471 150.363 92.7469 152.225 28.4546 -127.647 PRESSAVG: 69440 82.8422 50.3613 -1.8377 -13.2053 -31.2471 20.4959 7.09097 29.3418 -79.7003 GPRESSAVG: 69440 77.9933 46.2013 -8.47413 -9.60832 -30.633 17.4277 14.4436 35.3259 -75.6472 TIMING: 69440 CPU: 182.164, 0.00255538/step Wall: 182.164, 0.00255538/step, 0.000113573 hours remaining, 208.894531 MB of memory in use. ENERGY: 69440 412.4360 1187.0826 1703.4163 66.7010 -252878.6113 28045.9802 76.7734 0.0000 19687.6099 -201698.6119 170.7412 -221386.2218 -201637.7331 171.0338 19.8374 57.9626 536033.5722 -9.3684 -9.4290 PRESSURE: 69480 -133.154 68.2169 36.9853 -60.284 -197.037 82.1256 105.662 54.146 33.5263 GPRESSURE: 69480 -47.9276 94.5404 83.7581 -103.135 -180.878 60.4988 23.5664 48.5835 50.5918 PRESSAVG: 69480 -6.37761 61.493 54.3672 -54.3198 -43.9134 40.6647 104.361 22.5465 0.566984 GPRESSAVG: 69480 -3.92734 66.263 66.1779 -49.2224 -48.0381 35.0815 97.1229 24.7108 2.10815 TIMING: 69480 CPU: 182.266, 0.00256594/step Wall: 182.266, 0.00256594/step, 8.55313e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 69480 388.3895 1218.8717 1706.0139 63.1356 -252404.2359 27714.9720 85.4922 0.0000 19548.4529 -201678.9081 169.5343 -221227.3610 -201619.7392 170.7851 -98.8882 -59.4048 536134.6779 -16.5747 -16.6191 PRESSURE: 69520 49.06 156.551 227.099 69.9467 192.085 87.1063 275.337 78.8592 89.6326 GPRESSURE: 69520 137.418 222.304 270.871 -25.6959 227.226 -0.784497 208.36 86.5181 85.4635 PRESSAVG: 69520 41.5094 57.5517 75.8397 -61.216 -23.1049 78.9312 144.417 51.702 -24.0634 GPRESSAVG: 69520 39.6389 59.2246 73.6306 -77.1658 -17.8506 86.7478 140.791 51.1849 -27.7466 TIMING: 69520 CPU: 182.369, 0.00255756/step Wall: 182.369, 0.00255756/step, 5.68346e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 69520 419.1824 1210.6889 1687.4098 64.3936 -253011.2793 28190.7494 81.5920 0.0000 19688.3188 -201668.9443 170.7473 -221357.2631 -201604.9483 170.7494 110.2591 150.0357 535236.4662 -1.8863 -1.9861 PRESSURE: 69560 -10.2899 37.467 42.3315 58.2038 -194.348 45.677 40.1313 55.7434 262.717 GPRESSURE: 69560 -0.236781 89.6792 -26.2282 33.6795 -117.106 111.025 90.1689 20.8199 288.904 PRESSAVG: 69560 -75.0646 22.8266 72.8213 -6.35345 22.2987 62.3941 91.8783 74.2302 69.6252 GPRESSAVG: 69560 -71.1387 20.9286 83.2961 3.96798 20.3639 62.2487 90.2737 68.5046 69.1665 TIMING: 69560 CPU: 182.471, 0.00255457/step Wall: 182.471, 0.00255457/step, 2.83841e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 69560 406.1988 1238.8503 1681.0895 60.6351 -252672.6602 28003.6148 78.0739 0.0000 19507.8252 -201696.3727 169.1820 -221204.1979 -201637.7489 170.5484 19.3596 57.1872 535922.8001 5.6198 6.1306 PRESSURE: 69600 86.0274 -6.72356 106.104 52.6537 43.7865 130.912 48.4134 126.603 31.5695 GPRESSURE: 69600 127.06 30.1791 129.28 0.81795 60.9272 198.397 16.2992 75.2789 79.1132 PRESSAVG: 69600 -19.2011 9.4874 34.7081 58.2594 5.28965 30.778 -4.95626 36.551 32.9028 GPRESSAVG: 69600 -24.2172 9.47726 24.0567 59.5319 -0.875283 28.3877 -0.174494 30.5687 43.2096 TIMING: 69600 CPU: 182.573, 0.00254847/step Wall: 182.573, 0.00254847/step, 0 hours remaining, 208.894531 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: 69600 400.8852 1202.9819 1682.1463 66.2582 -252886.0931 28108.9213 77.6244 0.0000 19678.5845 -201668.6913 170.6629 -221347.2758 -201611.3175 170.6473 53.7945 89.0333 535438.8348 6.3304 6.0390 TCL: Setting parameter langevintemp to 175 TCL: Setting parameter langevinpistontemp to 175 TCL: Running for 600 steps PRESSURE: 69600 87.6503 -6.22902 106.47 53.1482 41.7575 132.841 48.7789 128.533 31.2339 GPRESSURE: 69600 127.111 30.0622 129.447 0.701151 60.5321 198.854 16.4662 75.7357 78.8437 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 69600 400.8852 1202.9819 1682.1463 66.2582 -252886.0936 28108.9212 77.6244 0.0000 19677.9826 -201669.2937 170.6577 -221347.2763 -201609.9803 170.6577 53.5472 88.8289 535438.8348 53.5472 88.8289 PRESSURE: 69640 119.286 241.808 -42.1772 267.125 41.6814 15.207 -75.8025 -20.697 -30.0646 GPRESSURE: 69640 169.976 182.217 -40.6698 306.179 55.7817 4.21965 -80.766 40.621 11.8067 PRESSAVG: 69640 84.028 103.683 57.8116 157.037 -20.9638 49.4459 11.0991 19.8077 -75.5575 GPRESSAVG: 69640 86.1385 101.391 59.859 157.275 -16.5501 53.2525 8.87395 19.9977 -82.8236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69640 CPU: 182.681, 0.00256035/step Wall: 182.681, 0.00256035/step, 0.000398277 hours remaining, 208.894531 MB of memory in use. ENERGY: 69640 416.7570 1210.5232 1706.5093 69.1974 -252925.9809 28054.8199 81.4007 0.0000 19754.9926 -201631.7807 171.3255 -221386.7733 -201570.6994 171.0334 43.6342 79.1880 535332.9595 -4.1644 -4.4117 PRESSURE: 69680 -57.2352 115.681 44.5748 53.6764 -263.081 -29.9377 -16.8236 -51.1256 -186.968 GPRESSURE: 69680 -24.9891 139.49 49.2904 14.4889 -227.833 -50.2607 -6.65613 3.80574 -139.185 PRESSAVG: 69680 -11.6258 76.6701 16.3415 59.4655 -1.51579 20.506 -35.9797 -14.9036 3.90231 GPRESSAVG: 69680 -14.1821 71.8796 18.8373 63.1239 1.48811 15.4928 -38.1951 -4.68328 3.37351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69680 CPU: 182.783, 0.00255566/step Wall: 182.783, 0.00255566/step, 0.000369151 hours remaining, 208.894531 MB of memory in use. ENERGY: 69680 414.1018 1227.4945 1681.7331 70.3607 -252414.5602 27643.5511 76.3677 0.0000 19728.9204 -201572.0310 171.0994 -221300.9514 -201515.0941 171.0246 -169.0947 -130.6690 536089.2083 -3.0798 -3.1068 PRESSURE: 69720 91.2332 27.1231 -45.8622 -56.2219 -226.353 42.1462 -125.67 60.4217 187.171 GPRESSURE: 69720 149.899 57.7366 -73.0884 -93.1708 -201.348 -1.97062 -102.865 17.5381 212.759 PRESSAVG: 69720 70.943 41.1352 8.41591 -38.6309 -11.0603 27.9646 -61.2958 25.841 52.4457 GPRESSAVG: 69720 68.7293 51.21 14.6558 -47.0452 -9.27977 24.2349 -65.6315 24.5123 53.0259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69720 CPU: 182.885, 0.00254385/step Wall: 182.885, 0.00254385/step, 0.00033918 hours remaining, 208.894531 MB of memory in use. ENERGY: 69720 408.8501 1201.8098 1688.0064 61.4067 -252877.0100 28003.9229 83.9236 0.0000 19864.7673 -201564.3232 172.2776 -221429.0905 -201505.4979 171.2596 17.3504 53.7697 535493.9488 37.4428 37.4918 PRESSURE: 69760 -205.181 69.1454 32.6277 1.55859 -165.181 -118.67 -87.0958 -105.523 -162.526 GPRESSURE: 69760 -161.953 9.93738 17.1022 89.2061 -124.321 -55.6591 -105.667 -71.2923 -130.63 PRESSAVG: 69760 74.1272 61.848 -58.292 -30.6198 -141.584 -50.0396 -157.173 -28.4647 -12.6524 GPRESSAVG: 69760 78.2453 59.1327 -66.739 -29.377 -144.769 -40.4581 -152.845 -33.5849 -13.1883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69760 CPU: 182.987, 0.00256204/step Wall: 182.987, 0.00256204/step, 0.000313138 hours remaining, 208.894531 MB of memory in use. ENERGY: 69760 415.7202 1196.3708 1680.1877 68.2890 -252685.2919 27879.1765 88.9588 0.0000 19760.7954 -201595.7936 171.3759 -221356.5890 -201534.7005 171.2085 -177.6292 -138.9682 536466.7486 -26.7029 -26.5706 PRESSURE: 69800 63.7725 77.0332 70.2678 61.6532 -172.815 135.871 -56.3968 105.013 -219.426 GPRESSURE: 69800 144.862 85.5264 72.0053 117.916 -160.915 99.5861 -10.5667 126.655 -206.121 PRESSAVG: 69800 42.8782 88.6313 46.5287 52.3748 -44.9178 21.0736 -80.2673 9.08887 -26.9301 GPRESSAVG: 69800 42.595 93.7912 44.715 52.5104 -44.7969 22.3096 -81.7147 9.99757 -27.632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69800 CPU: 183.089, 0.00255458/step Wall: 183.089, 0.00255458/step, 0.000283843 hours remaining, 208.894531 MB of memory in use. ENERGY: 69800 396.3257 1226.0300 1687.7950 62.9809 -252417.9956 27799.0142 89.0972 0.0000 19622.6616 -201534.0911 170.1779 -221156.7527 -201473.4956 170.7940 -109.4895 -74.0581 536478.1401 -9.6566 -9.9446 PRESSURE: 69840 284.422 127.951 -51.8117 116.495 108.977 -98.3175 -89.0652 -137.878 116.769 GPRESSURE: 69840 303.36 182.145 -124.237 113.842 188.465 -95.3171 -12.3086 -122.038 130.276 PRESSAVG: 69840 156.751 106.549 71.5426 105.061 -87.4659 65.5877 -12.3917 25.294 -113.118 GPRESSAVG: 69840 155.339 107.794 76.2607 106.821 -89.6782 62.6811 -9.35104 22.6718 -109.616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69840 CPU: 183.192, 0.00255098/step Wall: 183.192, 0.00255097/step, 0.000255097 hours remaining, 208.894531 MB of memory in use. ENERGY: 69840 388.3994 1200.3129 1693.1331 63.3099 -253105.2172 28320.0633 80.8390 0.0000 19819.4189 -201539.7409 171.8843 -221359.1597 -201480.5562 171.5957 170.0562 207.3670 535092.7562 -14.6108 -14.6515 PRESSURE: 69880 -304.882 -56.6186 -153.118 -88.4126 -236.07 89.7452 -66.261 65.0009 -193.568 GPRESSURE: 69880 -255.292 86.3225 -216.913 -148.999 -218.061 100.074 -75.0231 162.84 -154.92 PRESSAVG: 69880 -87.4803 52.9343 -50.0527 39.1931 45.7327 6.03703 -19.9787 -25.4123 83.4019 GPRESSAVG: 69880 -87.0476 49.9444 -59.6442 39.2849 46.7293 0.254075 -18.9386 -12.5997 81.4617 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69880 CPU: 183.294, 0.00255975/step Wall: 183.294, 0.00255975/step, 0.000227533 hours remaining, 208.894531 MB of memory in use. ENERGY: 69880 395.5605 1223.8499 1682.5490 63.4618 -252403.4232 27617.2725 87.5032 0.0000 19807.0998 -201526.1265 171.7774 -221333.2263 -201467.4143 171.2789 -244.8398 -209.4243 536328.5032 13.8848 13.7145 PRESSURE: 69920 -100.186 22.916 64.5052 -57.4355 -187.304 135.039 204.473 152.252 92.7472 GPRESSURE: 69920 -68.4057 92.423 55.3912 -52.133 -120.873 114.965 210.017 161.895 107.615 PRESSAVG: 69920 110.203 14.4038 4.62288 -51.057 -45.5441 42.1653 121.927 44.0509 -27.6832 GPRESSAVG: 69920 104.554 15.8167 8.9268 -51.9743 -43.0309 52.28 124.67 35.3691 -25.011 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69920 CPU: 183.397, 0.00256847/step Wall: 183.397, 0.00256847/step, 0.00019977 hours remaining, 208.894531 MB of memory in use. ENERGY: 69920 385.2222 1215.6637 1691.7654 59.4735 -252649.0136 27922.2186 83.4027 0.0000 19730.2784 -201560.9889 171.1112 -221291.2674 -201498.2706 171.5400 -64.9144 -27.2212 535482.1039 12.3251 12.1708 PRESSURE: 69960 -181.736 138.692 -0.525232 23.5775 -37.1933 -96.6519 161.668 -75.6725 -160.563 GPRESSURE: 69960 -117.896 144.528 39.8001 80.8034 -38.3944 -73.4514 160.448 -80.4624 -115.75 PRESSAVG: 69960 -18.7132 105.346 5.33648 13.2166 -36.3368 -32.1467 158.501 -14.1322 31.1091 GPRESSAVG: 69960 -12.5456 102.874 7.68044 14.6491 -36.5527 -39.9107 152.308 -7.53219 26.334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69960 CPU: 183.499, 0.00255555/step Wall: 183.499, 0.00255555/step, 0.00017037 hours remaining, 208.894531 MB of memory in use. ENERGY: 69960 391.1015 1204.2454 1703.2498 68.2801 -252517.8279 27823.2666 82.9040 0.0000 19719.8337 -201524.9469 171.0206 -221244.7805 -201464.4455 171.3441 -126.4973 -90.6803 535853.6734 -7.9803 -7.5881 PRESSURE: 70000 300.083 69.4692 -49.7993 -1.19901 -55.9626 -3.78779 122.613 -10.6653 101.549 GPRESSURE: 70000 311.182 112.302 3.85901 35.316 11.1602 -10.3121 147.776 -34.3981 134.202 PRESSAVG: 70000 114.557 96.8272 24.8391 -17.5494 -77.3429 108.714 197.543 115.845 2.77506 GPRESSAVG: 70000 116.468 98.1014 25.365 -18.9646 -81.5227 110.175 196.742 109.318 4.07997 TIMING: 70000 CPU: 183.603, 0.00259729/step Wall: 183.603, 0.00259729/step, 0.000144294 hours remaining, 208.894531 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: 70000 390.8267 1241.2741 1697.0651 58.0598 -252911.4461 28233.2652 86.6116 0.0000 19697.8375 -201506.5060 170.8299 -221204.3436 -201447.9562 171.3279 115.2232 152.1812 535587.6626 13.3298 13.0086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE Annealing.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: 70040 -56.1302 -91.3579 -118.958 -137.99 84.9689 79.5263 -17.597 71.6922 218.681 GPRESSURE: 70040 -8.39823 -103.514 -107.216 -168.494 78.0235 83.4487 16.5684 63.6071 292.416 PRESSAVG: 70040 -43.1983 40.029 -45.5139 -7.83701 -33.9767 68.2915 90.2912 57.0124 71.9595 GPRESSAVG: 70040 -44.7563 44.8607 -49.5371 -7.89494 -34.7863 67.8885 95.2931 64.4172 74.6222 TIMING: 70040 CPU: 183.724, 0.00302375/step Wall: 183.724, 0.00302375/step, 0.000134389 hours remaining, 208.894531 MB of memory in use. ENERGY: 70040 409.9949 1228.7464 1697.1096 61.8692 -252859.6069 28101.4418 84.9389 0.0000 19789.9420 -201485.5641 171.6286 -221275.5060 -201428.0540 171.4385 82.5065 120.6806 535351.8455 -1.7385 -1.6401 PRESSURE: 70080 48.0377 91.268 -66.3896 56.0883 -234.213 172.416 -76.4314 144.474 -122.372 GPRESSURE: 70080 85.2745 89.8828 -58.9153 -0.193652 -186.8 100.497 -93.7867 189.513 -82.5986 PRESSAVG: 70080 140.74 2.03335 -62.8146 -33.5437 -42.435 39.2021 -21.612 22.6945 70.8035 GPRESSAVG: 70080 141.995 -4.76843 -62.4804 -36.8276 -39.8753 36.3065 -23.0285 21.5297 67.969 TIMING: 70080 CPU: 183.826, 0.00256551/step Wall: 183.826, 0.00256551/step, 8.55169e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 70080 384.1255 1226.1149 1687.7726 56.5521 -252409.6930 27775.7888 81.5467 0.0000 19754.8025 -201442.9901 171.3239 -221197.7926 -201383.0114 171.4525 -102.8492 -61.3749 536009.3695 56.3694 56.6964 PRESSURE: 70120 161.062 -24.7686 8.9275 -27.6699 119.464 -87.2036 0.56341 -103.194 182.572 GPRESSURE: 70120 209.958 30.2647 -44.7017 -6.92085 137.574 -47.3082 11.2708 -126.185 223.74 PRESSAVG: 70120 32.0431 7.87789 -7.42344 -5.17566 -47.8925 -19.2663 -22.0078 -39.7661 2.24152 GPRESSAVG: 70120 27.2813 7.90443 -3.39926 -1.75843 -46.6765 -11.6076 -21.6474 -39.2016 6.09436 TIMING: 70120 CPU: 183.929, 0.00256859/step Wall: 183.929, 0.00256859/step, 5.70798e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 70120 388.8868 1239.6630 1698.8543 61.6827 -252981.0005 28241.6664 79.0017 0.0000 19830.6728 -201440.5729 171.9819 -221271.2457 -201383.2666 171.6693 154.3662 190.4240 535779.2257 -4.5360 -4.4336 PRESSURE: 70160 -71.3439 14.4269 13.789 21.3831 -158.184 -83.5337 -6.5549 -106.346 -193.853 GPRESSURE: 70160 -91.8724 30.691 21.3276 27.5955 -130.22 -48.7249 -23.7986 -149.311 -85.2772 PRESSAVG: 70160 64.954 -51.5152 -56.1605 -50.1923 -92.0515 -63.8362 -60.1232 -82.0914 -8.19617 GPRESSAVG: 70160 67.8073 -46.4894 -56.2649 -53.199 -90.5222 -74.2155 -61.6095 -79.6644 -13.1969 TIMING: 70160 CPU: 184.031, 0.00255771/step Wall: 184.031, 0.00255771/step, 2.8419e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 70160 386.5479 1199.0574 1701.7723 60.4547 -252297.9291 27717.4310 80.0688 0.0000 19764.4354 -201388.1617 171.4074 -221152.5971 -201329.2267 172.2947 -141.1269 -102.4567 536323.3295 -11.7646 -11.9706 PRESSURE: 70200 251.161 -41.7735 -0.718753 -33.5201 64.2159 64.949 -70.7625 40.8063 -86.898 GPRESSURE: 70200 264.907 -64.2482 -90.4005 -44.5449 113.249 34.6998 -83.7131 4.26647 -33.2066 PRESSAVG: 70200 63.8237 33.1002 81.3342 41.2276 -1.72297 -15.1368 27.3019 -36.4608 -20.0522 GPRESSAVG: 70200 60.9731 22.5768 86.3953 46.2864 0.779001 -11.592 24.1976 -38.5614 -19.1716 TIMING: 70200 CPU: 184.133, 0.00255178/step Wall: 184.133, 0.00255179/step, 0 hours remaining, 208.894531 MB of memory in use. ENERGY: 70200 393.0244 1232.2877 1709.4856 66.5052 -252820.6137 28169.0433 79.2025 0.0000 19765.3090 -201405.7559 171.4150 -221171.0650 -201344.1439 171.7751 76.1595 114.9832 535347.5693 14.0162 14.1935 TCL: Setting parameter langevintemp to 176 TCL: Setting parameter langevinpistontemp to 176 TCL: Running for 600 steps PRESSURE: 70200 251.286 -41.8563 -0.699414 -33.6029 64.6721 67.2847 -70.7431 43.1421 -80.9978 GPRESSURE: 70200 264.656 -64.7734 -90.0377 -45.0701 113.206 34.9892 -83.3503 4.55592 -32.5561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 70200 393.0244 1232.2877 1709.4856 66.5052 -252820.6135 28169.0435 79.2025 0.0000 19764.7160 -201406.3485 171.4099 -221171.0646 -201347.0943 171.4099 78.3202 115.1022 535347.5693 78.3202 115.1022 PRESSURE: 70240 90.6692 120.998 45.9955 120.492 -105.432 2.32575 7.74181 -8.53709 -296.081 GPRESSURE: 70240 118.46 132.027 33.4611 100.374 -98.5604 -41.9055 81.6572 -35.7023 -221.208 PRESSAVG: 70240 161.332 32.6824 -34.8062 35.5354 -12.5543 -46.0338 -96.2322 -67.3514 -157.894 GPRESSAVG: 70240 163.595 34.9922 -46.1321 39.371 -14.0716 -41.4546 -91.5945 -73.5547 -157.582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70240 CPU: 184.241, 0.00254692/step Wall: 184.241, 0.00254692/step, 0.000396187 hours remaining, 208.894531 MB of memory in use. ENERGY: 70240 402.1627 1200.2879 1685.2507 62.8562 -252261.1620 27744.0494 73.7185 0.0000 19698.4550 -201394.3815 170.8352 -221092.8365 -201340.9193 171.7949 -103.6147 -67.1029 536451.9577 -3.0388 -2.6865 PRESSURE: 70280 196.51 -46.1735 -59.8735 -27.082 -89.8694 -8.23111 -33.2287 3.44093 -45.3705 GPRESSURE: 70280 251.54 -94.5283 -49.0086 25.2167 -74.1677 -95.7559 -31.0161 -3.68207 -8.72102 PRESSAVG: 70280 85.7445 18.4718 -15.9449 35.7524 -39.6844 -44.4024 -21.5139 -31.711 -79.0908 GPRESSAVG: 70280 92.328 25.2844 -12.8635 26.8669 -43.7811 -53.3315 -22.6682 -29.6219 -82.22 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70280 CPU: 184.343, 0.00255363/step Wall: 184.343, 0.00255362/step, 0.000368857 hours remaining, 208.894531 MB of memory in use. ENERGY: 70280 397.0040 1224.9703 1684.0481 62.3936 -252604.9020 27966.4293 77.8212 0.0000 19822.0111 -201370.2244 171.9068 -221192.2355 -201305.7856 171.8927 20.4234 56.2170 536192.1100 -11.0102 -11.2243 PRESSURE: 70320 -155.679 88.694 1.13412 93.9679 -16.6227 26.3283 100.729 53.0172 -26.1125 GPRESSURE: 70320 -64.0502 92.1361 57.8782 134.06 -34.4158 -24.935 34.4305 91.9435 21.2709 PRESSAVG: 70320 164.357 33.1751 7.86584 29.4398 -88.1869 63.0059 68.9329 78.4108 -16.6464 GPRESSAVG: 70320 156.286 34.1497 6.35749 28.5215 -84.7572 63.2314 70.5197 78.7879 -12.5796 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70320 CPU: 184.445, 0.00255118/step Wall: 184.445, 0.00255118/step, 0.000340157 hours remaining, 208.894531 MB of memory in use. ENERGY: 70320 405.6974 1213.9858 1689.6003 58.1500 -252597.4693 27914.8792 84.3242 0.0000 19889.0707 -201341.7617 172.4883 -221230.8324 -201282.7494 171.8663 -66.1382 -25.7317 536044.2174 19.8411 19.6498 PRESSURE: 70360 88.7397 43.7706 -162.86 29.8908 47.5374 7.8609 -87.8137 34.2516 -55.6439 GPRESSURE: 70360 134.564 35.4217 -155.149 6.85823 83.5387 9.05401 -77.2913 59.4796 -27.9283 PRESSAVG: 70360 42.9495 57.262 -54.4939 54.8063 11.4531 -22.4748 46.5565 5.82131 -100.061 GPRESSAVG: 70360 46.6027 64.1692 -50.418 50.7947 8.60156 -16.9064 42.631 9.16435 -99.99 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70360 CPU: 184.548, 0.00257026/step Wall: 184.548, 0.00257026/step, 0.000314142 hours remaining, 208.894531 MB of memory in use. ENERGY: 70360 401.7801 1239.8943 1688.5588 59.9116 -252700.9052 28083.1307 89.0177 0.0000 19854.0870 -201284.5250 172.1849 -221138.6120 -201222.7546 172.3953 26.8778 63.3916 535824.9134 -15.2195 -14.9286 PRESSURE: 70400 -213.811 81.0585 50.7583 64.3701 -133.24 -42.6972 83.6037 -36.8509 -16.8382 GPRESSURE: 70400 -153.114 -1.99626 -4.63184 101.708 -117.553 -55.3583 103.374 -15.4945 11.6454 PRESSAVG: 70400 -69.6781 44.3848 -53.0931 34.5392 -30.0514 56.3816 0.766212 79.0894 116.8 GPRESSAVG: 70400 -71.8032 34.2087 -52.8866 37.2395 -30.4769 62.5486 -0.931257 71.278 118.375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70400 CPU: 184.65, 0.00255562/step Wall: 184.65, 0.00255562/step, 0.000283958 hours remaining, 208.894531 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: 70400 405.6987 1220.3286 1703.8430 64.8064 -252429.0420 27862.3761 78.8114 0.0000 19791.1940 -201301.9838 171.6395 -221093.1778 -201244.4964 171.8817 -121.2966 -86.3404 536022.7163 5.6901 5.3649 PRESSURE: 70440 167.465 38.5031 -14.1206 -69.9494 107.81 52.3453 -5.15353 19.9 215.712 GPRESSURE: 70440 193.634 44.5555 -4.69528 -61.0638 159.82 53.1508 -26.1803 17.9522 251.928 PRESSAVG: 70440 3.47261 25.7383 -93.9649 -43.5497 17.1311 16.1936 -80.4618 4.81596 -64.0587 GPRESSAVG: 70440 4.42561 24.4324 -92.6314 -42.7427 17.5952 7.34232 -77.7159 17.5214 -64.5578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70440 CPU: 184.753, 0.00255618/step Wall: 184.753, 0.00255618/step, 0.000255618 hours remaining, 208.894531 MB of memory in use. ENERGY: 70440 383.2114 1212.4305 1704.1856 58.5934 -252668.2527 28155.9686 79.0611 0.0000 19752.1376 -201322.6646 171.3008 -221074.8022 -201259.6101 172.1354 163.6623 201.7939 535198.3092 -14.4850 -14.1790 PRESSURE: 70480 -148.129 236.068 91.1262 97.6865 -138.392 87.1336 10.9111 -4.20162 -19.43 GPRESSURE: 70480 -145.234 238.115 103.085 115.437 -82.885 100.095 -42.3725 -41.053 28.9862 PRESSAVG: 70480 68.9484 63.1992 38.9478 -77.23 -95.7868 50.8046 14.3058 -15.0923 25.6392 GPRESSAVG: 70480 66.4409 62.4057 35.7292 -78.8961 -91.2281 58.9485 10.1336 -26.0651 24.9315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70480 CPU: 184.855, 0.00255716/step Wall: 184.855, 0.00255716/step, 0.000227303 hours remaining, 208.894531 MB of memory in use. ENERGY: 70480 399.5351 1240.3737 1694.2562 63.3453 -252177.4054 27616.2064 87.7065 0.0000 19770.7578 -201305.2245 171.4623 -221075.9823 -201247.2281 171.3929 -101.9836 -66.3777 535979.8080 -0.3997 0.0481 PRESSURE: 70520 99.6873 204.421 -62.5836 87.6459 21.941 -102.932 -183.273 -166.008 39.1291 GPRESSURE: 70520 87.2698 205.317 -18.0741 111.302 64.3256 -33.4431 -203.49 -195.209 125.714 PRESSAVG: 70520 109.338 157.63 49.8458 35.8254 -65.4035 57.283 -57.4816 -24.8485 70.5331 GPRESSAVG: 70520 114.256 159.084 50.7422 35.3824 -70.1024 51.7487 -47.4319 -21.8171 69.3965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70520 CPU: 184.957, 0.00254945/step Wall: 184.957, 0.00254945/step, 0.000198291 hours remaining, 208.894531 MB of memory in use. ENERGY: 70520 396.3969 1206.1279 1690.5602 60.5786 -252656.9284 28063.7073 85.2138 0.0000 19824.9930 -201329.3505 171.9326 -221154.3435 -201269.7564 171.7572 53.5858 92.4366 535636.5464 38.1559 37.8500 PRESSURE: 70560 270.688 -232.233 -49.5182 -249.728 -167.389 -19.8584 -99.1127 2.75796 -95.855 GPRESSURE: 70560 299.589 -256.291 -103.664 -208.929 -94.3117 -19.2417 -85.0576 5.86436 -89.0512 PRESSAVG: 70560 -41.9773 -57.9218 -61.9005 -129.51 -132.56 -50.9924 -165.659 -64.0161 20.9194 GPRESSAVG: 70560 -45.8465 -51.2848 -62.0637 -128.313 -131.744 -52.4378 -176.34 -64.7003 24.607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70560 CPU: 185.06, 0.00257153/step Wall: 185.06, 0.00257153/step, 0.000171436 hours remaining, 208.894531 MB of memory in use. ENERGY: 70560 423.8733 1211.7125 1693.7213 61.6154 -252673.3077 28056.0896 76.6863 0.0000 19836.8312 -201312.7782 172.0353 -221149.6094 -201249.5551 171.5538 2.4816 38.7422 535781.1919 -51.2061 -50.9945 PRESSURE: 70600 -173.256 31.492 -47.209 94.6448 -351.85 13.0356 -6.00049 46.533 -164.745 GPRESSURE: 70600 -137.394 34.1235 -81.3033 14.8789 -312.708 17.3599 -1.88927 44.6133 -134.725 PRESSAVG: 70600 197.929 -79.5149 -94.7148 -49.9996 -149.743 18.1541 -88.0161 54.9439 -67.4356 GPRESSAVG: 70600 200.028 -86.1229 -92.7609 -45.443 -147.854 25.2238 -87.4151 53.8614 -72.7011 TIMING: 70600 CPU: 185.162, 0.00254877/step Wall: 185.162, 0.00254877/step, 0.000141598 hours remaining, 208.894531 MB of memory in use. ENERGY: 70600 412.2484 1243.9268 1691.5181 65.4884 -252237.5231 27622.5603 81.9006 0.0000 19808.9046 -201310.9759 171.7931 -221119.8805 -201249.8271 172.1600 -229.9503 -194.9423 536433.0840 -6.4166 -6.8425 PRESSURE: 70640 -180.533 -93.4866 59.033 -21.1744 -298.175 23.8057 171.958 2.95759 127.073 GPRESSURE: 70640 -140.025 -104.275 -19.7253 11.615 -279.806 75.5276 180.375 -9.03766 174.313 PRESSAVG: 70640 29.5537 -51.2405 1.69935 21.6782 -98.8436 35.6019 75.2078 36.3911 69.5278 GPRESSAVG: 70640 28.6755 -51.6469 -0.166175 17.6108 -101.19 35.4523 82.2301 33.7854 72.487 TIMING: 70640 CPU: 185.264, 0.0025512/step Wall: 185.264, 0.0025512/step, 0.000113387 hours remaining, 208.894531 MB of memory in use. ENERGY: 70640 404.5557 1204.7289 1702.5693 61.0119 -252280.7248 27728.0883 83.9215 0.0000 19793.2802 -201302.5690 171.6576 -221095.8492 -201243.9214 171.7970 -117.2114 -81.8397 535671.7833 0.0793 -0.0092 PRESSURE: 70680 -4.05304 -7.7075 41.2161 64.733 -63.0068 -4.53743 190.358 -21.9278 75.2213 GPRESSURE: 70680 48.8224 -57.658 -0.232627 107.711 -18.7954 42.0949 161.364 -109.972 97.8857 PRESSAVG: 70680 -56.9327 -126.142 -4.72701 -52.0324 -107.563 36.1581 126.643 19.132 157.017 GPRESSAVG: 70680 -54.618 -125.033 -4.91884 -57.811 -108.503 28.96 124.818 23.0193 156.961 TIMING: 70680 CPU: 185.366, 0.00255252/step Wall: 185.366, 0.00255252/step, 8.50841e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 70680 421.0975 1193.2632 1691.1175 57.7629 -252682.8623 28026.0703 90.6712 0.0000 19901.4752 -201301.4045 172.5959 -221202.8797 -201240.5504 171.9519 2.7205 42.6376 535497.2119 -2.4929 -2.0533 PRESSURE: 70720 -195.083 -134.002 50.2485 -97.8233 -162.411 165.896 168.947 162.947 33.9601 GPRESSURE: 70720 -158.029 -92.0943 44.9426 -119.389 -83.1166 144.447 151.677 188.828 28.2839 PRESSAVG: 70720 34.6156 -9.44748 -47.7728 55.6272 -24.4922 18.8232 100.341 1.42635 26.1185 GPRESSAVG: 70720 32.4227 -20.4465 -48.9735 64.0273 -20.7588 22.6869 102.848 0.758753 24.7203 TIMING: 70720 CPU: 185.469, 0.00257621/step Wall: 185.469, 0.00257621/step, 5.7249e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 70720 407.7922 1182.1503 1699.3232 58.9219 -252178.4646 27752.8918 83.0444 0.0000 19742.9568 -201251.3840 171.2212 -220994.3408 -201189.5755 172.1127 -107.8447 -70.9539 535889.6694 12.0806 12.1281 PRESSURE: 70760 88.8967 161.652 15.7098 143.565 -230.66 -12.2477 29.1196 33.0289 -147.355 GPRESSURE: 70760 133.48 138.205 48.9304 162.01 -208.334 -26.2331 -6.8203 88.4426 -109.162 PRESSAVG: 70760 119.013 18.8275 9.18947 29.7449 -147.239 -47.8616 68.0017 -21.3517 30.3143 GPRESSAVG: 70760 120.085 31.9421 19.3701 24.0572 -150.598 -44.2737 64.3983 -29.6719 32.292 TIMING: 70760 CPU: 185.571, 0.00255717/step Wall: 185.571, 0.00255717/step, 2.84129e-05 hours remaining, 208.894531 MB of memory in use. ENERGY: 70760 386.4639 1223.3260 1686.7834 65.7853 -252100.4709 27704.5832 73.5219 0.0000 19751.0826 -201208.9246 171.2916 -220960.0072 -201143.2101 172.1018 -96.3727 -61.3388 535521.4561 0.6961 0.5930 PRESSURE: 70800 -190.411 24.297 35.3865 -19.3532 20.8092 -61.5901 24.6324 -52.3388 0.116001 GPRESSURE: 70800 -156.301 57.2203 88.5748 37.9821 79.3409 -138.118 -18.1538 20.7406 14.3645 PRESSAVG: 70800 -18.5431 38.8204 121.82 9.89999 -45.889 49.1662 110.428 78.7868 7.50515 GPRESSAVG: 70800 -18.0605 35.2118 120.07 10.367 -46.3608 55.0944 107.106 81.2076 7.96435 TIMING: 70800 CPU: 185.674, 0.00257343/step Wall: 185.674, 0.00257343/step, 0 hours remaining, 208.894531 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: 70800 404.4816 1233.5281 1676.4054 62.6202 -252368.9297 27863.8019 79.7023 0.0000 19859.4927 -201188.8973 172.2318 -221048.3900 -201125.2623 172.1603 -56.4952 -20.8652 535762.0081 -18.9757 -18.8190 TCL: Setting parameter langevintemp to 177 TCL: Setting parameter langevinpistontemp to 177 TCL: Running for 600 steps PRESSURE: 70800 -190.344 23.6681 32.7922 -19.982 24.8055 -61.8844 22.0383 -52.6325 -3.24636 GPRESSURE: 70800 -155.879 56.7773 88.5427 37.5392 79.5899 -137.957 -18.1857 20.9023 14.7436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70800 404.4816 1233.5281 1676.4054 62.6202 -252368.9296 27863.8017 79.7023 0.0000 19858.8912 -201189.4990 172.2266 -221048.3901 -201130.0902 172.2266 -56.2617 -20.5152 535762.0081 -56.2617 -20.5152 PRESSURE: 70840 150.477 193.513 -81.9608 128.513 -46.4946 -21.9359 -38.7537 -23.3936 -303.097 GPRESSURE: 70840 154.425 147.482 -174.524 78.8841 20.7059 -6.57471 15.3453 -23.15 -265.412 PRESSAVG: 70840 71.0195 99.2042 -93.9397 39.1665 37.853 -22.0158 -83.9476 -22.5936 -103.638 GPRESSAVG: 70840 66.6229 99.1119 -98.0181 49.5744 40.5342 -34.9325 -78.9326 -19.4483 -102.407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70840 CPU: 185.782, 0.00256322/step Wall: 185.782, 0.00256322/step, 0.000398723 hours remaining, 208.894531 MB of memory in use. ENERGY: 70840 397.0453 1227.1528 1681.7993 63.1672 -252316.8099 27837.3045 85.9958 0.0000 19880.3767 -201143.9683 172.4129 -221024.3450 -201083.4908 172.1561 -66.3718 -30.0936 535930.3212 1.7449 1.5835 PRESSURE: 70880 191.167 -18.5434 114.317 -135.866 214.765 136.948 158.228 98.2261 208.203 GPRESSURE: 70880 229.708 28.3179 109.393 -220.209 239.325 197.929 162.014 94.1306 257.153 PRESSAVG: 70880 51.6017 60.9898 27.573 -42.8457 -34.7455 110.383 77.0466 94.2744 6.96244 GPRESSAVG: 70880 57.4958 46.6633 23.1169 -41.926 -37.9053 112.64 75.4281 101.596 5.16246 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70880 CPU: 185.885, 0.00255849/step Wall: 185.885, 0.00255849/step, 0.00036956 hours remaining, 208.894531 MB of memory in use. ENERGY: 70880 409.4194 1217.9240 1707.2563 66.7035 -252849.3113 28357.8634 87.4376 0.0000 19863.6386 -201139.0686 172.2678 -221002.7072 -201082.3202 172.9787 204.7116 242.0622 535069.4392 7.9395 8.2510 PRESSURE: 70920 164.072 59.8289 57.5668 10.7481 181.99 -81.7124 98.0556 -122.763 3.88893 GPRESSURE: 70920 172.325 122.704 44.2271 -8.2913 181.217 -104.078 37.8535 -81.6291 91.0073 PRESSAVG: 70920 -60.2158 60.0696 40.7461 -23.3793 -8.63319 31.8033 80.389 -12.515 14.2975 GPRESSAVG: 70920 -61.1841 72.7351 46.782 -28.9126 -9.35003 29.4155 76.9532 -16.9549 15.0363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70920 CPU: 185.987, 0.00256174/step Wall: 185.987, 0.00256174/step, 0.000341565 hours remaining, 208.894531 MB of memory in use. ENERGY: 70920 380.4315 1211.8911 1713.9746 66.1019 -252463.5051 27953.5162 80.5615 0.0000 19943.5291 -201113.4992 172.9606 -221057.0283 -201051.1725 172.5374 116.6503 148.1831 535631.2176 -18.1839 -18.4993 PRESSURE: 70960 200.491 -43.2615 20.7619 -63.3703 56.596 153.413 47.9364 99.7112 272.43 GPRESSURE: 70960 271.905 18.4134 29.8039 -66.1602 90.4359 158.45 100.639 71.3504 277.295 PRESSAVG: 70960 88.6078 -44.3086 -32.7867 -79.5452 -27.1013 95.1245 1.10171 46.2616 -12.11 GPRESSAVG: 70960 87.0544 -46.0544 -32.4063 -77.0002 -28.5261 96.0778 9.25166 47.5199 -9.91644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70960 CPU: 186.089, 0.00255366/step Wall: 186.089, 0.00255366/step, 0.000312114 hours remaining, 208.894531 MB of memory in use. ENERGY: 70960 385.1073 1194.5970 1695.0043 67.8199 -252351.7740 27963.4315 85.7694 0.0000 19901.9768 -201058.0677 172.6003 -220960.0445 -200995.4684 172.5104 176.5056 213.2122 535412.4192 16.4655 16.2040 PRESSURE: 71000 -189.117 44.1295 -26.4954 54.1839 -21.7335 38.6864 9.18837 -30.3411 -93.4703 GPRESSURE: 71000 -153.874 43.3038 -80.8061 20.48 -32.9925 -5.54178 84.9328 18.7646 -8.42708 PRESSAVG: 71000 31.8781 26.7604 -23.4771 22.4893 -60.5735 10.1033 17.7873 -45.9006 -15.0981 GPRESSAVG: 71000 28.1997 29.5751 -26.5439 22.9632 -58.2905 17.201 18.6128 -51.1174 -13.5787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71000 CPU: 186.193, 0.00258699/step Wall: 186.193, 0.00258699/step, 0.000287443 hours remaining, 208.894531 MB of memory in use. ENERGY: 71000 416.0520 1231.0104 1700.9731 59.4664 -252216.2969 27724.3053 77.5116 0.0000 19966.6577 -201040.3204 173.1612 -221006.9781 -200983.6432 172.7304 -101.4402 -65.0978 535999.4732 -14.5978 -14.5565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71040 186.877 134.355 49.1877 206.057 -29.9129 80.7226 67.1434 30.5408 -13.3741 GPRESSURE: 71040 199.121 43.43 9.94981 202.648 19.4296 74.1986 29.701 -7.28843 22.133 PRESSAVG: 71040 74.843 46.1321 6.89413 94.5101 -98.083 14.8524 35.4958 -51.6178 -8.75903 GPRESSAVG: 71040 77.7166 44.5276 8.66223 88.2766 -97.5646 12.4376 32.8864 -49.8195 -12.199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71040 CPU: 186.64, 0.0111771/step Wall: 186.64, 0.0111771/step, 0.00111771 hours remaining, 209.019531 MB of memory in use. ENERGY: 71040 393.2598 1204.8977 1707.3602 73.8407 -252339.8158 27889.1817 81.7458 0.0000 20009.0871 -200980.4427 173.5292 -220989.5298 -200918.8636 172.9431 47.8634 80.2278 535609.5176 -10.6664 -10.6823 PRESSURE: 71080 18.0102 175.316 -133.106 253.124 -147.164 85.1942 -139.809 94.167 116.993 GPRESSURE: 71080 77.3231 199.694 -123.582 246.274 -133.913 88.7877 -108.351 46.5336 163.347 PRESSAVG: 71080 38.3929 94.9624 -48.014 169.518 -92.825 15.2215 -42.8223 -7.44512 55.3593 GPRESSAVG: 71080 37.2475 102.779 -49.9938 164.487 -89.3483 14.4414 -38.5104 -4.85713 53.3629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71080 CPU: 186.742, 0.00255278/step Wall: 186.742, 0.00255278/step, 0.000226914 hours remaining, 209.019531 MB of memory in use. ENERGY: 71080 413.4585 1176.2822 1704.8882 71.5428 -252167.0439 27843.3773 88.2922 0.0000 19886.2259 -200982.9768 172.4637 -220869.2027 -200922.5226 173.0635 -4.0536 35.5856 535794.1050 0.3091 0.4207 PRESSURE: 71120 -292.331 -37.2438 -14.9101 -18.9433 -148.445 80.8724 -20.51 120.832 -70.648 GPRESSURE: 71120 -265.661 -64.3914 12.1488 -44.3419 -128.98 94.6366 -64.0241 82.3826 -3.90614 PRESSAVG: 71120 19.9997 59.7505 -69.2203 120.479 -111.062 5.83411 -74.9934 30.3214 24.0461 GPRESSAVG: 71120 18.8473 52.6026 -72.0192 131.394 -110.462 11.1041 -80.4581 21.8938 23.9261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71120 CPU: 186.845, 0.00256971/step Wall: 186.845, 0.00256971/step, 0.000199866 hours remaining, 209.019531 MB of memory in use. ENERGY: 71120 395.9551 1242.4096 1696.0250 72.7805 -251814.2493 27495.7431 93.1580 0.0000 19880.1901 -200937.9880 172.4113 -220818.1781 -200873.2227 172.3526 -170.4747 -132.8490 536547.4186 -22.3389 -22.5628 PRESSURE: 71160 103.41 97.1032 -85.1104 37.8643 -73.4589 15.9206 -72.0364 62.3136 109.137 GPRESSURE: 71160 147.165 156.185 -82.253 -3.63904 -21.046 11.3989 -67.2479 52.647 121.1 PRESSAVG: 71160 43.6778 37.5106 -3.201 13.365 -36.1157 47.3191 -4.8632 93.9259 14.7069 GPRESSAVG: 71160 43.7842 39.1212 -0.235247 4.17017 -37.397 42.8805 -4.10925 101.692 16.1673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71160 CPU: 186.948, 0.00256701/step Wall: 186.948, 0.00256701/step, 0.000171134 hours remaining, 209.019531 MB of memory in use. ENERGY: 71160 407.5482 1202.0846 1692.0599 62.7088 -252357.9739 27972.8249 86.9566 0.0000 19994.3588 -200939.4320 173.4014 -220933.7908 -200874.8918 172.4319 46.3629 82.4066 535946.3077 7.4230 7.5182 PRESSURE: 71200 31.9839 -2.42598 -73.4188 -71.0223 -174.071 40.1848 -36.8871 60.225 -49.7433 GPRESSURE: 71200 38.3792 -39.862 -87.8388 -1.48443 -132.321 5.37065 -20.994 22.1257 6.69821 PRESSAVG: 71200 109.357 32.9078 5.98411 -39.9846 -123.872 26.1932 29.8893 59.3677 68.4321 GPRESSAVG: 71200 115.484 26.3131 12.5683 -36.923 -123.753 24.4202 23.8328 54.4137 61.9325 TIMING: 71200 CPU: 187.051, 0.00257732/step Wall: 187.051, 0.00257732/step, 0.000143184 hours remaining, 209.019531 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: 71200 407.4706 1183.9212 1690.5089 63.8211 -252139.6983 27784.9727 79.6338 0.0000 19976.7634 -200952.6065 173.2489 -220929.3699 -200889.3949 173.2342 -63.9433 -29.0813 536341.1659 17.9723 17.8881 PRESSURE: 71240 -190.466 -28.42 79.9587 -92.5842 -242.376 122.767 90.0088 128.653 -78.772 GPRESSURE: 71240 -175.675 -19.1438 51.6617 -121.88 -170.317 155.197 67.2083 154.401 -50.6501 PRESSAVG: 71240 83.9709 32.4096 -51.6738 -35.317 -189.079 66.4231 -26.2456 82.2603 11.576 GPRESSAVG: 71240 79.3364 25.2261 -50.096 -23.3328 -186.598 68.6691 -23.7765 86.0267 14.0788 TIMING: 71240 CPU: 187.153, 0.0025621/step Wall: 187.153, 0.0025621/step, 0.000113871 hours remaining, 209.019531 MB of memory in use. ENERGY: 71240 393.7866 1210.6265 1705.4648 68.1826 -251972.3304 27657.1168 80.7126 0.0000 19942.8950 -200913.5455 172.9551 -220856.4405 -200854.6785 172.7237 -170.5382 -132.2141 536748.3025 -31.1772 -31.0608 PRESSURE: 71280 159.899 74.9269 -29.1637 12.7818 34.4415 45.0142 17.535 40.9118 34.5312 GPRESSURE: 71280 211.964 47.2595 -51.8011 -21.4068 65.5531 58.4543 -12.37 5.69052 65.647 PRESSAVG: 71280 -81.2073 43.4044 23.7865 -18.1045 -4.38113 119.575 54.9976 116.578 82.2216 GPRESSAVG: 71280 -82.3076 54.6693 17.6826 -29.0573 -3.62947 116.496 59.9662 112.016 82.8725 TIMING: 71280 CPU: 187.255, 0.00255843/step Wall: 187.255, 0.00255843/step, 8.52812e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 71280 418.2133 1227.3685 1706.7443 67.6924 -252225.4648 27938.5001 84.9707 0.0000 19927.5274 -200854.4481 172.8219 -220781.9755 -200797.9611 173.3208 76.2904 114.3880 535540.7151 -1.1223 -1.0215 PRESSURE: 71320 63.2689 101.127 -52.8274 44.3761 -323.944 114.847 13.4719 115.089 -154.751 GPRESSURE: 71320 59.2984 185.394 8.65366 -6.63112 -270.983 102.447 -5.30974 104.516 -88.2857 PRESSAVG: 71320 120.681 47.843 -18.149 -18.9523 -112.136 84.8953 43.3555 83.7941 -23.4399 GPRESSAVG: 71320 119.15 52.9097 -19.8287 -19.411 -114.681 82.9249 45.9484 85.6072 -18.9253 TIMING: 71320 CPU: 187.358, 0.002558/step Wall: 187.358, 0.002558/step, 5.68445e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 71320 382.1307 1219.8566 1714.5629 64.5081 -251757.2492 27523.0126 79.4820 0.0000 19916.1025 -200857.5937 172.7228 -220773.6963 -200797.8328 173.1492 -138.4753 -99.9901 536041.1872 -4.9651 -4.8185 PRESSURE: 71360 -1.05309 -23.1808 -26.6841 -83.0878 -209.187 32.3499 -4.41187 40.9487 -44.9255 GPRESSURE: 71360 27.8253 -56.2768 25.5971 -83.7201 -189.894 44.5866 -12.8362 40.5572 11.584 PRESSAVG: 71360 114.395 12.3903 21.4585 -46.516 -1.71776 13.7887 57.4358 17.1682 -6.68669 GPRESSAVG: 71360 117.252 6.25734 25.4969 -35.3133 -4.38012 25.463 56.0733 20.2195 -6.90578 TIMING: 71360 CPU: 187.46, 0.00254483/step Wall: 187.46, 0.00254483/step, 2.82759e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 71360 391.7860 1277.7606 1702.4307 68.2751 -251776.7575 27381.4269 83.5719 0.0000 20033.4362 -200838.0702 173.7403 -220871.5064 -200775.9032 173.1964 -85.0551 -50.1616 535418.0671 35.3300 35.3221 PRESSURE: 71400 260.767 84.2947 -125.062 -8.24944 -39.975 106.445 -63.3959 120.212 -47.0749 GPRESSURE: 71400 312.321 115.991 -195.057 -40.878 -8.98806 113.285 -42.4821 93.1331 -17.127 PRESSAVG: 71400 59.827 -3.09959 -77.0834 -72.6291 -88.0511 81.9678 -37.0066 91.1968 -20.8654 GPRESSAVG: 71400 56.2421 2.37422 -75.2518 -81.2459 -84.2539 79.1356 -34.6683 85.1809 -20.9933 TIMING: 71400 CPU: 187.562, 0.00255423/step Wall: 187.562, 0.00255423/step, 0 hours remaining, 209.019531 MB of memory in use. ENERGY: 71400 399.0250 1199.0371 1683.8964 64.8429 -252226.6782 27877.3598 85.4516 0.0000 20096.8896 -200820.1758 174.2906 -220917.0654 -200758.9464 173.7267 57.9057 95.4020 534392.2479 -16.3631 -16.3350 TCL: Setting parameter langevintemp to 178 TCL: Setting parameter langevinpistontemp to 178 TCL: Running for 600 steps PRESSURE: 71400 258.163 83.1132 -125.041 -9.43111 -40.6643 106.243 -63.3745 120.01 -46.6444 GPRESSURE: 71400 311.897 115.686 -195.163 -41.1829 -8.90997 113.234 -42.5879 93.0824 -17.1149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 71400 399.0250 1199.0371 1683.8964 64.8429 -252226.6787 27877.3598 85.4516 0.0000 20096.2820 -200820.7841 174.2854 -220917.0660 -200759.8405 174.2854 56.9513 95.2909 534392.2479 56.9513 95.2909 PRESSURE: 71440 48.7071 -20.0622 -28.8584 -157.729 -142.548 -54.3515 76.7732 0.427438 -133.9 GPRESSURE: 71440 66.5069 -64.3756 -85.8307 -71.8559 -112.924 -40.0556 114.476 10.7579 -67.276 PRESSAVG: 71440 -7.84836 16.1013 -40.61 -98.3361 47.5743 -37.6752 35.9446 7.87299 -37.6017 GPRESSAVG: 71440 -4.69807 15.912 -45.3754 -99.43 45.6712 -45.831 28.3969 16.7493 -40.1569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71440 CPU: 187.67, 0.00256558/step Wall: 187.67, 0.00256558/step, 0.00039909 hours remaining, 209.019531 MB of memory in use. ENERGY: 71440 402.5546 1210.8338 1696.2878 68.7850 -251740.2818 27588.2531 85.2611 0.0000 19917.3130 -200770.9933 172.7333 -220688.3063 -200708.0229 173.4875 -75.9137 -37.8976 535377.5035 0.7081 0.2721 PRESSURE: 71480 -5.6115 17.9675 25.8555 -123.001 146.273 22.8495 148.099 37.0599 306.507 GPRESSURE: 71480 30.0241 -58.0513 -4.22259 1.59559 201.249 12.727 116.677 79.4194 328.987 PRESSAVG: 71480 -20.0155 48.4448 -61.56 -102.266 -145.106 -26.834 52.3215 15.8864 203.114 GPRESSAVG: 71480 -18.1252 41.8117 -56.0424 -98.9699 -149.568 -12.8227 55.3619 7.99781 206.149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71480 CPU: 187.773, 0.00256257/step Wall: 187.773, 0.00256257/step, 0.000370149 hours remaining, 209.019531 MB of memory in use. ENERGY: 71480 416.5355 1239.9353 1706.5413 65.4999 -252216.8995 27958.4989 82.9264 0.0000 20010.3210 -200736.6413 173.5399 -220746.9623 -200678.1551 173.8265 149.0564 186.7534 534889.5916 12.6642 12.8187 PRESSURE: 71520 -129.396 100.605 89.2955 -16.8162 -291.379 -17.4009 196.696 -52.3477 33.0839 GPRESSURE: 71520 -104.123 184.589 55.1181 -52.0939 -218.587 20.7833 213.361 -13.0952 42.2027 PRESSAVG: 71520 -15.2842 -12.0112 48.7853 -137.266 -40.0213 37.5056 166.084 23.8244 -10.5939 GPRESSAVG: 71520 -15.3492 -6.9091 44.2473 -134.67 -36.5998 23.7831 165.919 28.9916 -12.9741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71520 CPU: 187.875, 0.00255301/step Wall: 187.875, 0.002553/step, 0.000340401 hours remaining, 209.019531 MB of memory in use. ENERGY: 71520 395.6779 1229.2838 1706.1819 71.6838 -251617.9642 27577.6784 83.1196 0.0000 19900.8043 -200653.5344 172.5901 -220554.3386 -200597.5785 173.5712 -129.2304 -93.5026 535648.6584 -21.9664 -21.6410 PRESSURE: 71560 -42.7512 47.61 -45.9085 -20.9721 -81.8885 115.6 25.2738 14.917 29.6281 GPRESSURE: 71560 -1.40703 126.287 -50.6037 -31.1709 -79.2012 57.5208 7.3745 67.0236 88.0125 PRESSAVG: 71560 43.58 107.555 42.2703 17.4821 -63.7826 36.7031 132.174 -32.6272 125.924 GPRESSAVG: 71560 39.2518 109.463 40.5731 15.6132 -63.3733 45.1241 131.764 -37.8735 130.099 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71560 CPU: 187.976, 0.00254612/step Wall: 187.976, 0.00254612/step, 0.000311193 hours remaining, 209.019531 MB of memory in use. ENERGY: 71560 413.7001 1226.4628 1714.7847 64.1778 -251811.3851 27627.6020 90.5732 0.0000 20067.8713 -200606.2130 174.0390 -220674.0844 -200546.9606 174.0703 -31.6706 2.4681 535518.8629 35.2406 35.3258 PRESSURE: 71600 -137.086 -23.5186 22.7225 -51.615 -100.297 18.6338 40.1113 -69.1005 5.63264 GPRESSURE: 71600 -69.4594 14.519 83.8588 -62.9217 -43.8897 30.8252 -73.1896 -10.3361 -0.131885 PRESSAVG: 71600 -43.9758 35.4652 -56.4736 -12.3747 -82.8262 99.2929 -13.3514 0.351152 23.4942 GPRESSAVG: 71600 -41.8942 40.875 -44.0495 -17.6766 -83.6722 99.4892 -22.675 6.88344 23.2024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71600 CPU: 188.078, 0.00254729/step Wall: 188.078, 0.00254729/step, 0.000283032 hours remaining, 209.019531 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: 71600 430.2621 1230.8495 1708.5093 60.5059 -251813.5177 27597.9325 97.6800 0.0000 20065.3098 -200622.4687 174.0168 -220687.7785 -200561.0745 174.0083 -77.2500 -37.8270 535553.7519 -34.4359 -34.1214 PRESSURE: 71640 59.6396 10.4898 -35.0443 19.0914 -214.242 10.0499 -77.0916 -23.9742 83.2399 GPRESSURE: 71640 137.756 23.7187 -47.789 88.1949 -196.764 -13.4585 -48.4768 -94.6458 85.9657 PRESSAVG: 71640 40.6275 17.1103 -73.2739 14.8183 -30.81 71.9594 -87.608 6.5235 65.9019 GPRESSAVG: 71640 44.3871 11.7724 -78.1781 10.892 -29.1089 69.198 -88.4409 4.07422 59.9634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71640 CPU: 188.181, 0.00255589/step Wall: 188.181, 0.00255588/step, 0.000255588 hours remaining, 209.019531 MB of memory in use. ENERGY: 71640 397.0135 1232.6177 1699.2764 61.4176 -251896.1891 27643.9614 85.4276 0.0000 20189.6591 -200586.8158 175.0952 -220776.4749 -200523.8790 174.4831 -23.7873 8.9859 535720.7026 25.2398 25.0805 PRESSURE: 71680 -241.55 36.0441 150.752 67.4252 -145.947 -33.6006 134.362 -21.497 -113.804 GPRESSURE: 71680 -201.56 -1.31042 147.874 83.2041 -95.1986 -35.5986 179.561 45.7874 -91.1553 PRESSAVG: 71680 -5.62297 35.1644 91.241 61.3701 -87.1469 -26.8007 56.331 -38.6249 101.861 GPRESSAVG: 71680 -4.52757 31.2942 92.8007 63.2283 -85.7648 -25.626 60.973 -38.1127 99.6521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71680 CPU: 188.283, 0.00255192/step Wall: 188.283, 0.00255192/step, 0.000226837 hours remaining, 209.019531 MB of memory in use. ENERGY: 71680 408.0509 1215.7144 1697.0570 68.2122 -251724.6152 27439.8557 82.1046 0.0000 20242.2453 -200571.3750 175.5512 -220813.6203 -200509.7372 174.5818 -167.1005 -129.3048 536011.7473 3.0302 3.1199 PRESSURE: 71720 -99.9659 35.3048 69.4107 47.3685 -60.602 -165.937 146.662 -108.137 26.0922 GPRESSURE: 71720 -69.6922 44.6735 18.2784 52.8637 -62.16 -212.147 140.531 -62.6256 96.3473 PRESSAVG: 71720 54.5579 70.3656 55.3074 95.4249 -56.0667 -127.925 85.8299 -88.0103 39.3902 GPRESSAVG: 71720 49.8411 68.2084 54.1598 104.009 -53.6193 -127.058 86.4283 -91.9866 42.7453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71720 CPU: 188.384, 0.00253772/step Wall: 188.384, 0.00253772/step, 0.000197378 hours remaining, 209.019531 MB of memory in use. ENERGY: 71720 419.0253 1237.9321 1697.0861 63.6169 -252190.0019 27944.0587 79.0676 0.0000 20198.4851 -200550.7300 175.1717 -220749.2152 -200487.3173 174.5193 -44.8252 -11.8350 535483.0038 12.6271 12.9890 PRESSURE: 71760 236.955 -12.1308 32.9379 -39.5848 -3.76746 -8.91038 76.8082 67.3805 136.349 GPRESSURE: 71760 282.456 -22.6885 -22.8435 -51.6288 27.6315 -87.0928 42.9995 79.4977 177.707 PRESSAVG: 71760 24.9769 -0.211705 -31.7922 -7.65391 -135.872 -39.905 31.4451 29.9529 54.5563 GPRESSAVG: 71760 26.8818 3.10383 -32.5358 -16.2821 -139.587 -53.8921 30.0946 34.9277 55.9694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71760 CPU: 188.486, 0.00253918/step Wall: 188.486, 0.00253918/step, 0.000169279 hours remaining, 209.019531 MB of memory in use. ENERGY: 71760 419.8571 1206.7859 1706.7138 69.3721 -252252.6839 28027.1280 82.4820 0.0000 20208.4780 -200531.8671 175.2584 -220740.3451 -200468.3008 175.0465 123.1789 162.5981 535574.6239 -18.7795 -18.9119 PRESSURE: 71800 -139.752 67.0565 -60.3121 51.3771 40.4898 -21.8992 -74.255 38.4672 -124.597 GPRESSURE: 71800 -77.0241 28.9267 -68.1483 3.00863 27.2394 -6.68379 -56.2928 -5.50837 -57.7414 PRESSAVG: 71800 93.0232 42.2785 -31.1998 17.2038 32.795 -63.3536 -7.63949 14.6703 10.9485 GPRESSAVG: 71800 93.3 41.9683 -38.0676 21.6695 31.7289 -52.9522 -1.16143 10.3028 11.8514 TIMING: 71800 CPU: 188.588, 0.00255347/step Wall: 188.588, 0.00255347/step, 0.000141859 hours remaining, 209.019531 MB of memory in use. ENERGY: 71800 420.0933 1229.2273 1692.9306 68.5840 -252128.6394 27855.9680 81.8219 0.0000 20290.2535 -200489.7607 175.9676 -220780.0142 -200432.8420 175.2493 -74.6200 -35.8420 535601.0990 45.5889 45.6268 PRESSURE: 71840 -114.4 -75.8646 54.9571 -105.652 -13.6983 -123.473 7.20098 -121.703 289.644 GPRESSURE: 71840 -56.6131 -97.4535 44.5141 -34.4947 25.2259 -140.721 8.36173 -171.452 307.75 PRESSAVG: 71840 -29.1571 -26.0639 27.1853 -46.48 -121.567 -84.4263 -10.7177 -57.0218 40.3898 GPRESSAVG: 71840 -29.1491 -33.3981 24.2851 -47.4761 -122.26 -84.4157 -9.5368 -51.3289 41.1855 TIMING: 71840 CPU: 188.69, 0.00255526/step Wall: 188.69, 0.00255526/step, 0.000113567 hours remaining, 209.019531 MB of memory in use. ENERGY: 71840 392.1778 1221.6488 1689.5970 67.8982 -251946.5055 27841.1999 77.2687 0.0000 20130.8536 -200525.8614 174.5852 -220656.7150 -200464.4813 174.9260 53.8483 92.1211 535848.6723 -36.7782 -36.7410 PRESSURE: 71880 -26.8232 -45.6058 5.59707 -45.9342 -231.964 12.5389 13.0746 -47.3632 -108.97 GPRESSURE: 71880 -33.2867 -134.306 46.302 14.9399 -170.179 -25.3339 -63.109 -25.7467 -43.859 PRESSAVG: 71880 -23.2971 -0.367137 8.23093 -13.6796 -80.6496 -13.9675 -16.8193 -35.2809 114.08 GPRESSAVG: 71880 -24.6941 1.06133 21.0866 -14.6486 -77.0713 -11.9372 -20.1348 -41.4888 112.398 TIMING: 71880 CPU: 188.793, 0.00257228/step Wall: 188.793, 0.00257228/step, 8.57427e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 71880 400.4848 1260.0937 1707.0722 56.7479 -251786.7065 27648.8981 84.5192 0.0000 20140.0356 -200488.8550 174.6648 -220628.8906 -200424.2427 174.5637 -122.5856 -82.4416 536113.8948 3.3779 3.5442 PRESSURE: 71920 101.633 127.869 -79.2995 144.684 -127.892 -17.1389 -76.8107 -91.1875 -172.685 GPRESSURE: 71920 155.373 93.7369 -92.9363 146.026 -82.71 -82.4166 -79.3775 -76.5949 -163.008 PRESSAVG: 71920 84.4287 10.6057 10.1994 26.155 -70.6006 2.70538 30.3624 -75.1252 -74.2639 GPRESSAVG: 71920 86.1296 13.6679 8.69712 29.1341 -70.8945 -2.60286 16.6474 -67.5681 -74.4527 TIMING: 71920 CPU: 188.895, 0.00255702/step Wall: 188.895, 0.00255702/step, 5.68226e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 71920 410.1108 1240.0335 1715.3879 64.3375 -251914.3881 27684.3334 86.9226 0.0000 20225.2848 -200487.9777 175.4042 -220713.2625 -200426.0979 174.5366 -66.3147 -30.1148 535807.4237 -20.1453 -19.7392 PRESSURE: 71960 -46.2211 -103.548 -24.3632 -124.289 -163.199 -19.9782 -36.123 -59.906 107.948 GPRESSURE: 71960 -5.10438 -153.524 -61.9375 -133.611 -121.622 -29.0349 -80.8161 -69.1462 139.127 PRESSAVG: 71960 57.6493 41.2466 -50.7427 38.41 -145.334 31.3622 -66.2443 -18.17 70.5044 GPRESSAVG: 71960 59.2168 32.4602 -62.5617 44.396 -146.19 35.1935 -55.0724 -22.4109 70.0564 TIMING: 71960 CPU: 188.997, 0.00254634/step Wall: 188.997, 0.00254634/step, 2.82926e-05 hours remaining, 209.019531 MB of memory in use. ENERGY: 71960 425.1315 1240.8400 1713.9274 61.8236 -251784.7572 27646.0564 88.5930 0.0000 20225.4896 -200382.8958 175.4059 -220608.3854 -200322.3548 174.7872 -33.8241 4.1332 535542.3939 -5.7268 -5.6388 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES PRESSURE: 72000 -287.847 -85.87 24.0985 -102.889 -257.661 41.1634 -29.6315 23.7267 -36.8797 GPRESSURE: 72000 -234.04 -64.4093 -55.3492 -87.3554 -239.973 37.7599 -49.8124 71.6603 2.58104 PRESSAVG: 72000 77.5818 -79.3088 -95.8574 -101.351 5.99804 -46.9876 -120.962 -85.1315 48.3118 GPRESSAVG: 72000 69.472 -75.8766 -87.0241 -102.539 9.90571 -49.0104 -120.997 -84.092 52.3191 TIMING: 72000 CPU: 189.133, 0.00339145/step Wall: 189.133, 0.00339145/step, 0 hours remaining, 209.019531 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: 72000 411.9864 1241.0169 1703.1217 60.1899 -251631.5204 27486.3254 92.6976 0.0000 20259.4209 -200376.7617 175.7002 -220636.1825 -200320.2411 175.1602 -194.1293 -157.1441 536016.6712 43.9639 43.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 179 TCL: Setting parameter langevinpistontemp to 179 TCL: Running for 600 steps PRESSURE: 72000 -286.127 -86.998 26.1109 -104.017 -257.838 42.9153 -27.6188 25.4788 -36.861 GPRESSURE: 72000 -234.532 -64.5142 -55.0191 -87.4602 -240.403 37.6571 -49.482 71.5577 2.14196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 411.9864 1241.0169 1703.1217 60.1899 -251631.5199 27486.3254 92.6976 0.0000 20258.8197 -200377.3623 175.6950 -220636.1820 -200315.5119 175.6950 -193.6087 -157.5976 536016.6712 -193.6087 -157.5976 PRESSURE: 72040 106.92 158.784 -33.7433 145.902 -1.51978 -78.3705 -114.623 -36.851 -41.9202 GPRESSURE: 72040 137.491 175.717 -46.6603 157.916 65.215 -66.0431 -171.772 -26.4042 -25.5617 PRESSAVG: 72040 7.79991 68.0884 13.8475 59.5707 -134.33 0.599197 -54.4328 14.502 124.964 GPRESSAVG: 72040 7.50109 72.7163 14.9003 46.3943 -131.324 3.48161 -58.1773 11.5367 122.961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72040 CPU: 189.248, 0.00256433/step Wall: 189.248, 0.00256433/step, 0.000398896 hours remaining, 209.019531 MB of memory in use. ENERGY: 72040 405.9447 1244.1463 1697.0692 70.8707 -251825.6266 27864.8010 89.5195 0.0000 20084.3596 -200368.9157 174.1820 -220453.2753 -200312.7374 174.8546 21.1600 59.0480 535918.7249 -0.5223 -0.2874 PRESSURE: 72080 -251.835 122.772 -53.0581 135.642 -98.655 -68.9976 -108.29 -29.3122 -312.102 GPRESSURE: 72080 -177.261 143.495 -83.5576 89.8049 -84.5417 -117.671 -140.518 9.59826 -290.878 PRESSAVG: 72080 26.6749 122.938 -22.7892 118.723 47.7167 -42.5247 -98.1852 4.50813 -1.54129 GPRESSAVG: 72080 33.289 125.736 -27.2422 122.907 43.1395 -48.7503 -91.1614 8.18981 -2.93339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72080 CPU: 189.351, 0.0025683/step Wall: 189.351, 0.00256831/step, 0.000370978 hours remaining, 209.019531 MB of memory in use. ENERGY: 72080 404.7487 1265.3369 1697.6854 61.7988 -251394.9209 27435.4343 80.7667 0.0000 20099.8201 -200349.3300 174.3161 -220449.1501 -200290.2608 174.9654 -220.8640 -184.2268 536593.9406 24.2834 24.4984 PRESSURE: 72120 -10.0494 18.7756 -80.0293 19.3224 54.3339 81.0175 -57.5983 96.1609 -0.67279 GPRESSURE: 72120 2.46868 48.8741 -40.2498 41.4231 117.01 39.4306 -55.4028 131.243 38.5647 PRESSAVG: 72120 -99.0833 95.6833 16.8571 102.393 1.64789 48.8589 -6.87869 65.534 -0.438676 GPRESSAVG: 72120 -101.203 89.1113 27.1044 103.035 1.11883 49.3268 -13.0463 61.9022 2.41471 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72120 CPU: 189.453, 0.0025506/step Wall: 189.453, 0.0025506/step, 0.00034008 hours remaining, 209.019531 MB of memory in use. ENERGY: 72120 422.4364 1246.9641 1701.6269 60.8846 -252029.2050 27876.7694 77.2460 0.0000 20251.4978 -200391.7798 175.6315 -220643.2776 -200328.6194 174.8505 14.5372 52.6812 535274.7273 -32.6247 -32.5564 PRESSURE: 72160 29.3268 41.6592 2.82071 10.0182 144.76 -89.6836 135.958 -99.8441 49.0877 GPRESSURE: 72160 87.7272 95.0705 43.4257 31.2766 174.041 -70.5538 117.3 -118.201 85.9546 PRESSAVG: 72160 59.4261 50.1384 10.6711 21.8437 63.9174 -43.4644 95.5765 -36.3649 -0.439778 GPRESSAVG: 72160 61.0594 49.7711 6.59862 31.8683 63.8351 -31.2665 97.838 -38.8768 -2.26859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72160 CPU: 189.555, 0.00255359/step Wall: 189.555, 0.00255358/step, 0.000312105 hours remaining, 209.019531 MB of memory in use. ENERGY: 72160 442.2776 1238.0522 1708.4822 64.3157 -251915.7699 27813.7698 79.8323 0.0000 20170.8225 -200398.2175 174.9318 -220569.0400 -200338.2054 174.8456 74.3916 115.9077 534253.5213 40.9679 40.8753 LDB: ============= START OF LOAD BALANCING ============== 193.108 LDB: ============== END OF LOAD BALANCING =============== 193.108 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.109 PRESSURE: 72200 171.968 165.419 -81.3738 124.638 -210.133 24.2334 65.2038 -5.98245 -2.60515 GPRESSURE: 72200 195.993 96.3694 -105.173 102.263 -140.106 46.5061 122.208 -21.885 17.0192 PRESSAVG: 72200 -10.3061 72.8666 -34.8017 43.2897 -36.9918 -14.75 108.71 -33.8534 -12.4768 GPRESSAVG: 72200 -10.27 79.148 -38.3063 36.0067 -36.3549 -22.5092 110.988 -28.1861 -13.1546 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72200 CPU: 189.659, 0.00259775/step Wall: 189.659, 0.00259775/step, 0.000288639 hours remaining, 207.925781 MB of memory in use. ENERGY: 72200 398.8336 1248.0919 1707.8895 59.7619 -251575.4930 27507.6247 88.9157 0.0000 20176.8564 -200387.5193 174.9842 -220564.3758 -200326.2025 174.7934 -13.5900 24.3023 534464.8265 -19.9249 -19.9265 PRESSURE: 72240 -219.68 -17.7742 -61.4744 -119.686 -98.3116 -84.3317 74.144 -108.641 -180.303 GPRESSURE: 72240 -180.967 -17.2992 -36.8343 -101.583 -48.1157 -115.529 79.0467 -46.0121 -158.115 PRESSAVG: 72240 124.582 60.3926 -11.9265 -10.1816 -81.8563 -36.8999 130.063 -65.9 6.75357 GPRESSAVG: 72240 124.406 63.0091 -14.2808 -12.1617 -79.6651 -34.5674 128.865 -63.9925 4.43069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72240 CPU: 189.761, 0.00255909/step Wall: 189.761, 0.00255909/step, 0.000255909 hours remaining, 208.128906 MB of memory in use. ENERGY: 72240 426.2283 1245.9819 1693.2171 61.2446 -251540.4567 27465.1304 80.8220 0.0000 20217.6953 -200350.1370 175.3383 -220567.8323 -200285.7694 174.7194 -166.0981 -129.0658 535113.7654 16.4931 16.3905 LDB: ============= START OF LOAD BALANCING ============== 193.365 LDB: Largest compute 5841 load 0.017932 is 15.1% of average load 0.118364 LDB: Average compute 0.001326 is 1.1% of average load 0.118364 LDB: TIME 193.369 LOAD: AVG 0.118364 MAX 0.164241 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.129 MB LDB: TIME 193.369 LOAD: AVG 0.118364 MAX 0.164241 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: TIME 193.369 LOAD: AVG 0.118364 MAX 0.164241 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 193.372 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.376 PRESSURE: 72280 71.7188 48.4973 65.4286 -107.716 104.14 136.909 127.439 109.543 82.6571 GPRESSURE: 72280 119.756 26.987 -24.2223 -108.083 178.817 115.269 131.858 97.3482 65.4278 PRESSAVG: 72280 -92.8102 85.2522 -67.8781 -57.81 0.321624 157.428 24.8634 129.377 10.7306 GPRESSAVG: 72280 -92.7597 81.5415 -65.6617 -50.2545 0.149369 160.187 20.7534 123.882 10.0837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72280 CPU: 189.874, 0.00282612/step Wall: 189.874, 0.00282612/step, 0.00025121 hours remaining, 206.406250 MB of memory in use. ENERGY: 72280 420.6824 1286.1753 1695.5948 67.8377 -251864.2275 27778.0994 83.3852 0.0000 20252.0118 -200280.4407 175.6359 -220532.4526 -200219.3443 175.1314 86.1720 121.3337 534884.8837 -27.2527 -27.5089 PRESSURE: 72320 -5.86334 129.107 81.4274 -35.6368 -118.706 -14.4291 132.133 -37.6734 -139.735 GPRESSURE: 72320 61.5958 135.295 51.4908 -51.3319 -117.181 -36.7644 138.971 -18.2539 -101.964 PRESSAVG: 72320 61.0343 106.913 71.8406 -52.3296 -52.5995 -4.81594 133.074 -36.2749 -63.2461 GPRESSAVG: 72320 66.3132 104.526 66.8231 -52.2961 -54.2853 -9.14531 140.268 -32.039 -67.4012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72320 CPU: 189.977, 0.00255977/step Wall: 189.977, 0.00255977/step, 0.000199093 hours remaining, 206.406250 MB of memory in use. ENERGY: 72320 391.2371 1265.6754 1703.5781 61.2986 -251409.2186 27461.5655 87.0023 0.0000 20227.3669 -200211.4946 175.4222 -220438.8615 -200147.9535 174.9115 -88.1017 -52.5163 535485.6903 -18.2704 -18.4578 PRESSURE: 72360 29.5525 184.661 -140.727 -10.448 -55.6504 145.169 -39.1139 131.115 -26.6985 GPRESSURE: 72360 118.005 161.923 -151.527 -40.9037 -44.1714 79.4898 -40.5531 216.727 -15.6061 PRESSAVG: 72360 119.892 71.6837 -75.4365 -108.163 -107.223 62.7158 -1.42409 42.6633 -53.841 GPRESSAVG: 72360 122.742 79.8555 -81.0459 -110.569 -111.645 60.7659 2.89016 45.849 -52.1183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72360 CPU: 190.079, 0.00255688/step Wall: 190.079, 0.00255688/step, 0.000170459 hours remaining, 206.406250 MB of memory in use. ENERGY: 72360 430.6210 1252.5413 1704.8855 61.4990 -251463.7419 27554.7160 88.9167 0.0000 20219.3050 -200151.2574 175.3523 -220370.5624 -200086.7612 175.0957 -17.5988 19.4090 535260.0763 -13.7243 -13.6739 PRESSURE: 72400 103.431 47.6074 64.0927 -60.9366 -189.949 -57.5807 60.8549 -51.9031 -7.72746 GPRESSURE: 72400 151.807 28.7323 107.924 -36.9628 -150.523 -7.20603 -32.5582 -17.6522 16.7214 PRESSAVG: 72400 113.641 103.487 -18.4308 -52.9308 -81.1121 -27.7867 37.3294 -27.2595 -57.3805 GPRESSAVG: 72400 109.163 105.653 -9.41685 -60.5864 -80.817 -28.2669 32.0259 -33.0573 -53.7934 TIMING: 72400 CPU: 190.181, 0.00254615/step Wall: 190.181, 0.00254615/step, 0.000141453 hours remaining, 206.406250 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: 72400 404.4162 1269.9669 1704.9003 59.0134 -251467.0452 27493.3396 83.0825 0.0000 20329.2896 -200123.0367 176.3061 -220452.3262 -200066.4466 175.6758 -31.4149 6.0017 535199.3605 -8.2838 -8.4825 PRESSURE: 72440 183.067 29.0882 -48.8118 33.5605 25.0625 -32.555 -154.119 0.0484165 -28.89 GPRESSURE: 72440 216.532 2.58246 -129.967 5.76865 24.6738 -22.7226 -160.208 -72.4055 32.3937 PRESSAVG: 72440 101.249 10.8421 -4.92629 -39.0947 -121.256 15.8587 -58.5648 32.8253 -25.0178 GPRESSAVG: 72440 95.7652 0.589265 -6.00307 -31.9655 -116.844 19.8849 -56.8117 32.5264 -24.3266 TIMING: 72440 CPU: 190.283, 0.00255439/step Wall: 190.283, 0.00255439/step, 0.000113528 hours remaining, 206.406250 MB of memory in use. ENERGY: 72440 402.7700 1263.5282 1705.0757 59.0176 -251878.0726 27893.0572 81.9525 0.0000 20343.9727 -200128.6988 176.4335 -220472.6714 -200064.7027 175.8814 59.7464 91.1997 535008.3052 -15.0084 -15.1350 PRESSURE: 72480 -62.3108 56.7825 42.6412 141.891 -28.37 77.6012 -128.558 92.05 -13.7927 GPRESSURE: 72480 -19.783 9.95911 84.084 147.815 40.9515 28.1733 -82.1865 143.291 -23.7703 PRESSAVG: 72480 20.6924 17.9864 3.37087 67.4499 -47.284 -52.5399 -144.179 -25.0992 77.2311 GPRESSAVG: 72480 23.6621 27.4707 3.19987 59.1048 -52.3306 -50.4862 -148.519 -21.2912 76.9226 TIMING: 72480 CPU: 190.385, 0.00255348/step Wall: 190.385, 0.00255348/step, 8.5116e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 72480 394.4969 1267.1268 1683.6407 64.7707 -251345.5559 27473.4020 77.6323 0.0000 20236.9022 -200147.5843 175.5049 -220384.4865 -200088.7358 175.7139 -34.8245 -0.8672 535311.8098 16.8798 16.0847 PRESSURE: 72520 -119.27 160.026 -68.7713 196.683 -191.523 -26.0927 -227.16 -45.1696 -200.983 GPRESSURE: 72520 -85.753 178.313 -46.8748 152.758 -166.879 -96.1054 -249.337 -13.6345 -151.522 PRESSAVG: 72520 9.90854 30.1472 25.5112 98.2191 -30.5322 74.4812 -143.18 76.9672 37.6104 GPRESSAVG: 72520 9.18078 25.4703 25.9373 105.388 -26.7745 74.0174 -140.502 74.5605 35.5241 TIMING: 72520 CPU: 190.487, 0.00255242/step Wall: 190.487, 0.00255242/step, 5.67205e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 72520 405.2440 1289.9882 1705.3742 67.6285 -251304.3801 27437.2509 84.5814 0.0000 20136.7051 -200177.6078 174.6359 -220314.3130 -200114.3691 175.4579 -170.5918 -134.7177 535673.5474 5.6622 5.9768 PRESSURE: 72560 215.647 13.4342 60.1957 0.909794 154.718 79.2764 -48.5812 45.9415 284.261 GPRESSURE: 72560 272.34 9.5553 70.3999 90.9573 197.487 -13.189 -56.1784 38.4813 290.601 PRESSAVG: 72560 5.37481 44.6701 -15.5564 60.6209 24.5446 71.038 -153.05 32.22 -51.0324 GPRESSAVG: 72560 5.38173 52.1195 -19.3133 64.5095 20.2455 66.7166 -151.907 37.4508 -47.1113 TIMING: 72560 CPU: 190.589, 0.00255422/step Wall: 190.589, 0.00255422/step, 2.83802e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 72560 412.1085 1255.1127 1684.4165 63.9755 -251846.5169 27931.0641 84.4434 0.0000 20269.1868 -200146.2094 175.7849 -220415.3962 -200083.8527 175.3947 218.2086 253.4762 534756.8352 -7.0377 -7.1614 PRESSURE: 72600 25.7089 116.814 56.9479 57.0457 -55.3898 70.1689 -11.6163 12.2637 -2.10956 GPRESSURE: 72600 33.5203 189.153 -5.20735 -16.382 26.5009 14.3374 22.6442 -3.98317 22.6023 PRESSAVG: 72600 125.002 72.2757 10.8331 39.6124 -59.2139 59.7356 -80.8108 18.4018 7.56918 GPRESSAVG: 72600 122.048 74.7171 8.22582 33.9468 -56.3609 51.7654 -79.8565 14.5942 7.81106 TIMING: 72600 CPU: 190.691, 0.00254179/step Wall: 190.691, 0.00254179/step, 0 hours remaining, 206.406250 MB of memory in use. ENERGY: 72600 392.7719 1266.9070 1680.6308 67.9282 -251447.3235 27608.9942 83.4685 0.0000 20234.4143 -200112.2084 175.4833 -220346.6228 -200046.2220 175.7559 -10.5968 27.5411 535718.3473 24.4525 24.4994 TCL: Setting parameter langevintemp to 180 TCL: Setting parameter langevinpistontemp to 180 TCL: Running for 600 steps PRESSURE: 72600 24.9246 117.137 57.4315 57.3684 -54.289 70.3096 -11.1327 12.4033 2.47601 GPRESSURE: 72600 33.8236 188.912 -4.89956 -16.6231 26.623 14.4079 22.9519 -3.91362 23.3607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 72600 392.7719 1266.9070 1680.6308 67.9282 -251447.3224 27608.9941 83.4685 0.0000 20233.8065 -200112.8153 175.4781 -220346.6218 -200052.6402 175.4781 -8.9628 27.9358 535718.3473 -8.9628 27.9358 PRESSURE: 72640 243.506 10.0666 38.643 -31.3889 29.9822 128.065 28.6834 94.9125 -191.4 GPRESSURE: 72640 248.509 -39.1709 38.0744 -29.6172 42.8984 48.1219 41.9074 129.616 -102.737 PRESSAVG: 72640 107.412 30.7694 46.5852 -29.0678 4.33411 65.9907 9.53455 22.1519 -143.648 GPRESSAVG: 72640 115.435 25.6183 50.5214 -27.9939 3.08167 81.0594 4.29608 21.9336 -150.241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72640 CPU: 190.799, 0.00254373/step Wall: 190.799, 0.00254373/step, 0.000395691 hours remaining, 206.406250 MB of memory in use. ENERGY: 72640 401.3004 1263.4788 1690.9766 53.7486 -251647.5556 27720.8712 84.4720 0.0000 20385.9305 -200046.7776 176.7974 -220432.7080 -199985.8778 176.0052 27.3629 62.8900 535322.8479 -10.6340 -10.5748 PRESSURE: 72680 109.713 110.639 27.6442 35.7729 -255.189 -30.8873 29.3406 -11.1516 177.117 GPRESSURE: 72680 117.81 118.094 24.4832 -32.3869 -146.075 -57.3571 50.5856 30.0093 190.051 PRESSAVG: 72680 105.198 61.5092 6.15273 6.59788 -61.5261 19.528 8.9443 10.5749 -60.9214 GPRESSAVG: 72680 96.5726 59.2072 7.46158 8.37194 -59.243 14.6768 9.32038 4.44579 -55.2676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72680 CPU: 190.901, 0.00254698/step Wall: 190.901, 0.00254699/step, 0.000367898 hours remaining, 206.406250 MB of memory in use. ENERGY: 72680 409.7942 1238.0086 1691.3383 58.1625 -251461.1119 27636.3143 81.3818 0.0000 20329.6929 -200016.4192 176.3096 -220346.1121 -199954.5036 176.4650 10.5470 53.9284 535435.0996 -5.7498 -5.9793 PRESSURE: 72720 -71.4802 97.0052 -2.93162 13.6193 -105.439 65.914 -2.65423 73.4247 -9.20298 GPRESSURE: 72720 -29.8962 79.3569 -26.978 -20.9035 -109.522 37.7939 64.7391 186.522 56.5625 PRESSAVG: 72720 9.54657 66.5371 89.9301 -17.6299 -117.932 -45.3272 91.9939 -26.5585 94.3597 GPRESSAVG: 72720 9.28086 64.5189 89.0874 -27.6528 -119.255 -39.2179 92.1631 -22.529 94.4305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72720 CPU: 191.003, 0.00254959/step Wall: 191.003, 0.00254959/step, 0.000339945 hours remaining, 206.406250 MB of memory in use. ENERGY: 72720 425.9187 1271.1630 1714.8497 65.2800 -251128.4091 27401.4556 79.2575 0.0000 20174.8443 -199995.6403 174.9667 -220170.4846 -199938.2393 176.2111 -62.0407 -27.6187 535533.9711 -4.6752 -5.1812 PRESSURE: 72760 36.1176 40.1755 2.6075 -24.2663 -109.523 80.5453 30.7974 64.02 -35.5188 GPRESSURE: 72760 119.388 -13.0063 14.6672 76.2099 -122.913 -27.7005 72.1453 16.7483 15.7714 PRESSAVG: 72760 97.0615 109.472 -54.7714 29.8774 -15.9485 42.4781 -31.978 44.266 18.6407 GPRESSAVG: 72760 101.718 107.623 -53.2478 34.7197 -21.5574 22.5565 -30.4859 51.0674 19.6665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72760 CPU: 191.105, 0.00255558/step Wall: 191.105, 0.00255558/step, 0.000312349 hours remaining, 206.406250 MB of memory in use. ENERGY: 72760 432.7831 1246.1924 1707.3510 59.3482 -251389.7116 27477.0369 81.1904 0.0000 20376.8546 -200008.9549 176.7187 -220385.8095 -199944.2679 176.1646 -36.3079 4.0822 535335.2099 33.2513 33.2757 PRESSURE: 72800 -127.665 172.981 4.87325 134.633 -193.142 -87.9675 6.12594 -148.231 -200.728 GPRESSURE: 72800 -77.0152 191.056 26.8018 82.1084 -170.571 -89.9497 -16.451 -149.279 -177.67 PRESSAVG: 72800 -62.9575 48.9672 61.8112 0.0278376 -10.9026 45.2455 76.9116 3.32337 67.5255 GPRESSAVG: 72800 -65.864 45.7327 61.1671 5.17723 -6.27131 57.9533 73.0824 -5.82351 66.3664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72800 CPU: 191.207, 0.00256134/step Wall: 191.207, 0.00256134/step, 0.000284593 hours remaining, 206.406250 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: 72800 423.0871 1278.2621 1700.6948 57.9545 -250984.1191 27210.0547 80.5971 0.0000 20272.9738 -199960.4949 175.8177 -220233.4687 -199903.4905 175.9079 -173.8450 -141.7519 535799.8198 -2.1115 -1.9230 PRESSURE: 72840 3.85763 60.1756 -56.0376 5.65326 1.05753 47.0019 -85.5182 -40.2375 145.936 GPRESSURE: 72840 23.7726 102.221 -40.9112 -48.3786 93.0583 18.8763 -28.2076 -58.0873 138.721 PRESSAVG: 72840 45.4616 89.8072 0.0771533 47.6952 -20.3311 64.8601 -27.0807 -14.0255 -76.4601 GPRESSAVG: 72840 52.8146 92.0898 -5.79169 46.5762 -27.1034 62.6369 -15.4733 -13.5114 -76.6551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72840 CPU: 191.309, 0.00254985/step Wall: 191.309, 0.00254985/step, 0.000254985 hours remaining, 206.406250 MB of memory in use. ENERGY: 72840 393.6424 1226.0002 1695.4645 53.5983 -251211.2532 27492.5874 77.3921 0.0000 20355.5685 -199916.9998 176.5340 -220272.5684 -199851.4398 176.1154 50.2836 85.1841 534807.0524 -17.1099 -16.9813 PRESSURE: 72880 -78.9612 -48.7131 3.96448 -203.719 2.67434 -23.9184 -4.30896 -71.7413 -139.625 GPRESSURE: 72880 -41.2578 -103.304 -34.1421 -164.754 47.9908 15.404 -80.9917 -31.3224 -116.952 PRESSAVG: 72880 39.4741 69.4146 59.2671 -36.9123 -15.8532 32.7369 41.4651 -40.4595 -17.7379 GPRESSAVG: 72880 33.0927 78.7009 57.2012 -38.4987 -12.34 34.7918 33.3492 -40.3339 -14.6567 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72880 CPU: 191.411, 0.00255497/step Wall: 191.411, 0.00255497/step, 0.000227108 hours remaining, 206.406250 MB of memory in use. ENERGY: 72880 397.3703 1247.9776 1697.3608 56.9294 -250872.7526 27201.3476 79.1725 0.0000 20307.1487 -199885.4458 176.1141 -220192.5945 -199825.4590 176.1726 -71.9706 -36.7398 534716.0230 1.9610 2.0320 PRESSURE: 72920 165.534 -46.257 -46.7537 -220.131 -148.718 87.1413 -9.06734 66.5332 -25.1829 GPRESSURE: 72920 224.712 -41.526 14.9586 -153.205 -128.212 57.8945 0.521796 15.8737 7.31974 PRESSAVG: 72920 33.5038 -17.0525 -27.4471 -202.108 -81.0125 41.6827 -16.6692 7.59394 -4.79071 GPRESSAVG: 72920 38.0625 -20.3322 -17.0978 -205.081 -86.6762 39.9279 -8.46333 5.44541 -4.6964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72920 CPU: 191.513, 0.00255107/step Wall: 191.513, 0.00255107/step, 0.000198417 hours remaining, 206.406250 MB of memory in use. ENERGY: 72920 405.0081 1253.5613 1681.1536 68.4450 -251139.2562 27407.3442 78.0283 0.0000 20389.7397 -199855.9760 176.8304 -220245.7157 -199793.7717 176.3648 -2.7891 34.6065 534829.3977 -17.4331 -17.7700 PRESSURE: 72960 124.909 71.0156 40.6461 2.03717 -198.961 97.6159 51.679 136.029 -40.3973 GPRESSURE: 72960 173.749 85.9271 0.726195 -33.3052 -160.409 83.7716 74.2779 246.749 -13.7407 PRESSAVG: 72960 107.704 15.5617 -28.8971 -106.8 -84.4677 150.312 8.27273 153.77 -11.9841 GPRESSAVG: 72960 105.106 12.6333 -37.6058 -101.284 -73.7067 144.565 2.70782 164.815 -18.9241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72960 CPU: 191.615, 0.00254257/step Wall: 191.615, 0.00254257/step, 0.000169505 hours remaining, 206.406250 MB of memory in use. ENERGY: 72960 412.1262 1245.1248 1710.4609 64.7547 -251223.9165 27526.9202 80.1965 0.0000 20342.7658 -199841.5674 176.4230 -220184.3332 -199781.2538 176.5003 -38.1498 -0.1334 534966.5194 3.7507 4.1585 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES PRESSURE: 73000 72.0969 -148.725 -113.796 -100.98 -217.349 -86.2248 -97.9001 -1.27301 -18.5121 GPRESSURE: 73000 89.8834 -147.805 -36.9781 -86.5923 -169.345 -136.287 -101.724 5.20479 23.8712 PRESSAVG: 73000 124.811 -72.5747 26.4135 -71.8177 -90.4292 -56.0816 34.1849 18.3327 -1.53941 GPRESSAVG: 73000 122.696 -70.7696 35.047 -70.9658 -95.6649 -46.1642 31.1765 10.8364 5.65677 TIMING: 73000 CPU: 191.73, 0.00286398/step Wall: 191.73, 0.00286397/step, 0.00015911 hours remaining, 206.406250 MB of memory in use. ENERGY: 73000 395.4961 1216.3154 1695.6042 55.5414 -251113.2686 27440.2555 87.7481 0.0000 20347.4291 -199874.8788 176.4635 -220222.3079 -199812.4506 176.3965 -54.5881 -18.5302 535292.1679 10.9475 10.8961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73040 150.866 -65.1932 -110.711 38.1732 -84.7426 -12.9375 -125.253 43.4866 -159.53 GPRESSURE: 73040 200.447 -60.9144 -69.9563 45.655 -72.9804 -13.4693 -105.718 77.5217 -106.227 PRESSAVG: 73040 21.4066 2.14755 -73.5452 71.4791 -83.2526 -86.9035 -72.4886 -15.2585 -47.3503 GPRESSAVG: 73040 20.6207 2.32461 -75.2297 68.4689 -80.6713 -90.0112 -70.6273 -12.8605 -49.9235 TIMING: 73040 CPU: 191.839, 0.00273896/step Wall: 191.839, 0.00273896/step, 0.000121732 hours remaining, 206.406250 MB of memory in use. ENERGY: 73040 419.9771 1234.2451 1690.6655 55.9654 -251314.4847 27566.2947 88.6085 0.0000 20434.4398 -199824.2885 177.2181 -220258.7283 -199759.6154 176.7823 -31.1354 7.0799 535482.4511 -36.3988 -36.6581 PRESSURE: 73080 -78.8502 85.3279 -49.6509 166.057 -125.429 -102.137 -68.6031 -101.595 -67.4037 GPRESSURE: 73080 -19.771 103.125 -101.38 207.933 -89.8142 -33.3018 -80.7748 -132.047 -57.9907 PRESSAVG: 73080 61.9716 -34.3886 -43.5659 69.9497 5.59732 -10.2292 -74.0758 18.6674 -36.2743 GPRESSAVG: 73080 66.3228 -33.337 -41.8782 65.739 2.28398 -4.26626 -76.5043 20.7316 -37.4073 TIMING: 73080 CPU: 191.942, 0.00255687/step Wall: 191.942, 0.00255687/step, 8.5229e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 73080 398.6789 1240.6735 1697.6952 63.2557 -251156.3493 27407.0263 83.8585 0.0000 20428.6645 -199836.4966 177.1680 -220265.1611 -199774.1500 176.9893 -90.5608 -55.8586 535740.1117 10.4315 10.3998 PRESSURE: 73120 -136.116 12.1282 -6.90683 -6.356 -143.888 -4.82198 21.5488 -23.9665 41.8299 GPRESSURE: 73120 -67.7998 43.1118 6.24943 14.5016 -119.64 58.4437 50.7163 -41.3381 65.9003 PRESSAVG: 73120 87.9533 -4.11607 -3.32307 21.4602 -37.717 -22.1513 16.3183 -30.5093 7.0269 GPRESSAVG: 73120 88.0727 0.0864042 -7.47895 21.4072 -37.7708 -29.6613 14.9948 -30.0082 6.77657 TIMING: 73120 CPU: 192.044, 0.00255144/step Wall: 192.044, 0.00255144/step, 5.66987e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 73120 423.6104 1207.9551 1684.9304 58.0897 -251172.7435 27536.0657 85.1685 0.0000 20370.0415 -199806.8823 176.6596 -220176.9238 -199744.1172 176.6921 -79.3916 -40.5131 535922.3055 19.0877 19.0262 PRESSURE: 73160 -10.439 143.458 -44.7382 91.085 -4.98917 86.7133 12.0894 76.4137 -197.298 GPRESSURE: 73160 33.7859 158.951 -8.10038 147.344 42.1468 147.946 22.9705 49.7189 -171.306 PRESSAVG: 73160 -32.4013 73.8451 -61.5654 30.3304 -36.4016 79.9685 -24.9998 62.9017 8.72129 GPRESSAVG: 73160 -30.4449 66.6494 -58.5565 38.9749 -39.0481 95.2485 -18.7687 51.8108 7.60663 TIMING: 73160 CPU: 192.146, 0.00255077/step Wall: 192.146, 0.00255077/step, 2.83419e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 73160 408.6969 1263.8898 1680.8540 62.8152 -251320.6131 27509.7029 79.7347 0.0000 20484.5566 -199830.3630 177.6527 -220314.9196 -199769.8814 176.7306 -70.9088 -31.7909 535574.5050 -20.0272 -20.6288 PRESSURE: 73200 17.7752 -39.4663 -20.265 -84.7457 135.109 -10.8573 77.4884 19.3397 157.552 GPRESSURE: 73200 93.9346 -64.5238 -20.1189 -20.8165 186.394 -45.6561 129.41 -12.2575 150.116 PRESSAVG: 73200 19.9886 65.4592 5.62812 10.7277 -75.8022 -72.6511 89.6943 -59.1835 -7.52963 GPRESSAVG: 73200 17.792 61.2646 7.02483 13.6231 -70.3829 -78.3524 83.5548 -57.7451 -11.4945 TIMING: 73200 CPU: 192.247, 0.00254063/step Wall: 192.247, 0.00254063/step, 0 hours remaining, 206.406250 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: 73200 399.4703 1230.5993 1687.7022 63.8157 -251286.0144 27557.2378 77.5615 0.0000 20430.1531 -199839.4744 177.1809 -220269.6275 -199779.2891 176.8231 103.4785 143.4813 535568.5262 -21.1144 -21.3618 TCL: Setting parameter langevintemp to 181 TCL: Setting parameter langevinpistontemp to 181 TCL: Running for 600 steps PRESSURE: 73200 23.2111 -38.9247 -18.1396 -84.2037 138.346 -13.8811 79.6138 16.3157 158.59 GPRESSURE: 73200 94.1762 -63.9569 -19.9507 -20.2494 185.91 -45.7894 129.578 -12.391 150.179 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73200 399.4703 1230.5993 1687.7022 63.8157 -251286.0151 27557.2378 77.5615 0.0000 20429.5435 -199840.0848 177.1756 -220269.6283 -199778.9266 177.1756 106.7157 143.4220 535568.5262 106.7157 143.4220 PRESSURE: 73240 -70.5318 -12.4439 88.4134 6.13498 -134.226 37.1461 136.588 46.0913 -100.681 GPRESSURE: 73240 -64.7093 67.7086 80.4217 -41.6133 -60.4755 26.7256 123.634 40.005 -76.3438 PRESSAVG: 73240 20.6555 24.9638 -50.3049 15.9104 85.5318 5.67234 26.3202 26.1343 6.87832 GPRESSAVG: 73240 21.7421 33.114 -49.965 8.83201 79.4034 4.13343 31.5587 25.5475 13.3922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73240 CPU: 192.355, 0.00254681/step Wall: 192.355, 0.00254681/step, 0.00039617 hours remaining, 206.406250 MB of memory in use. ENERGY: 73240 401.8678 1249.7226 1692.2230 56.2228 -251171.7657 27447.0419 78.3170 0.0000 20385.6226 -199860.7480 176.7947 -220246.3706 -199800.4163 176.7851 -101.8130 -67.1762 535528.1785 37.6886 38.1792 PRESSURE: 73280 -219.68 -13.6818 14.3558 7.04412 -137.132 -11.9465 -54.0475 -25.2396 -80.8168 GPRESSURE: 73280 -224.07 -23.1413 -21.4127 57.9508 -68.2943 33.1732 -66.6965 -20.3427 -31.0988 PRESSAVG: 73280 -9.34557 30.13 -4.32161 49.7924 -104.518 0.741065 -14.7685 -5.37961 19.146 GPRESSAVG: 73280 -11.3922 22.204 -11.201 60.7408 -101.694 -8.54888 -15.903 6.97275 17.0481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73280 CPU: 192.457, 0.00254908/step Wall: 192.457, 0.00254908/step, 0.000368201 hours remaining, 206.406250 MB of memory in use. ENERGY: 73280 410.7020 1261.9243 1698.6668 64.6163 -251068.8176 27393.6719 81.4090 0.0000 20322.5108 -199835.3166 176.2474 -220157.8274 -199774.6032 176.5614 -145.8763 -107.8212 535390.9200 -31.5725 -32.0127 PRESSURE: 73320 12.2494 1.43298 -28.489 0.374896 -303.912 133.701 -134.016 114.785 -122.484 GPRESSURE: 73320 53.9048 39.7846 -77.3877 -41.8273 -248.649 149.041 -193.32 123.784 -111.701 PRESSAVG: 73320 -65.7772 -13.3459 17.1933 2.70866 3.76121 59.813 -78.1561 49.8083 -81.341 GPRESSAVG: 73320 -68.4673 -8.80009 18.6733 -3.40091 9.39938 62.2385 -76.6709 51.7596 -83.466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73320 CPU: 192.559, 0.00254732/step Wall: 192.559, 0.00254732/step, 0.000339642 hours remaining, 206.406250 MB of memory in use. ENERGY: 73320 410.1461 1268.8587 1709.8124 63.7845 -250998.4144 27312.5071 84.4611 0.0000 20298.0012 -199850.8434 176.0348 -220148.8445 -199790.8438 176.0869 -138.0490 -102.1486 535502.4003 -47.7857 -47.5113 PRESSURE: 73360 -54.5823 96.696 172.178 72.5652 -98.0617 143.986 113.512 119.02 -119.808 GPRESSURE: 73360 -75.8967 144.526 181.754 29.6148 -41.8117 147.285 123.973 82.4594 -37.0018 PRESSAVG: 73360 123.149 38.9507 26.6775 21.8396 -62.4559 31.6729 -79.3325 2.69769 30.201 GPRESSAVG: 73360 126.13 39.8943 24.158 20.1162 -70.4344 36.6255 -73.6576 -4.09013 36.6352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73360 CPU: 192.661, 0.00255626/step Wall: 192.661, 0.00255626/step, 0.000312432 hours remaining, 206.406250 MB of memory in use. ENERGY: 73360 405.8267 1256.3098 1701.7173 61.1838 -251066.0239 27317.3187 85.5322 0.0000 20372.8069 -199865.3286 176.6835 -220238.1355 -199806.5703 176.6556 -90.8172 -51.5701 535222.6069 30.2981 30.7768 PRESSURE: 73400 -45.4181 -46.2823 25.1608 -127.435 -29.9234 -116.195 -13.9495 -173.716 -34.0447 GPRESSURE: 73400 -81.3639 -14.7899 49.5042 -178.691 39.8538 -150.319 -81.9737 -117.028 46.2126 PRESSAVG: 73400 31.9964 -52.6956 87.635 -99.9087 7.62674 70.1782 55.3371 33.4839 29.9648 GPRESSAVG: 73400 26.8694 -52.7225 89.2107 -108.079 16.9226 66.2622 49.3828 31.0073 26.3947 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73400 CPU: 192.763, 0.00255942/step Wall: 192.763, 0.00255942/step, 0.00028438 hours remaining, 206.406250 MB of memory in use. ENERGY: 73400 373.2830 1227.8360 1700.5720 60.6190 -250965.6008 27294.3330 84.9538 0.0000 20382.9505 -199841.0536 176.7715 -220224.0041 -199776.2869 176.2470 -36.4621 1.5675 534799.9438 23.1960 23.3956 PRESSURE: 73440 42.2543 -116.088 102.326 -203.715 -196.097 131.61 68.4601 76.357 -173.921 GPRESSURE: 73440 76.6416 -15.55 82.2828 -269.356 -178.751 90.1151 114.383 128.391 -126.437 PRESSAVG: 73440 31.6901 -11.8618 30.8816 -102.065 -7.1938 27.9588 -9.90072 -30.1149 -42.6036 GPRESSAVG: 73440 31.2598 -9.19047 26.1722 -104.446 -5.33451 27.3447 -9.17639 -29.1615 -43.093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73440 CPU: 192.865, 0.0025414/step Wall: 192.865, 0.0025414/step, 0.00025414 hours remaining, 206.406250 MB of memory in use. ENERGY: 73440 394.6461 1212.7650 1697.6595 64.8045 -250819.0585 27246.1138 78.5991 0.0000 20304.6346 -199819.8359 176.0923 -220124.4705 -199757.6282 176.5231 -109.2547 -76.1821 535123.1288 -6.0358 -5.7226 PRESSURE: 73480 -56.2158 231.104 -33.1642 212.716 -66.5129 80.7484 -58.5901 48.227 -36.833 GPRESSURE: 73480 -9.47761 235.302 -19.0405 162.664 -68.4563 40.3199 -48.0073 73.7027 19.9254 PRESSAVG: 73480 -30.0886 92.3242 41.7766 31.4772 10.4824 49.8191 0.588568 -5.93645 6.16786 GPRESSAVG: 73480 -26.7513 92.7176 52.054 34.6709 7.49102 48.5577 -1.4018 -2.96924 7.04308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73480 CPU: 192.967, 0.00254756/step Wall: 192.967, 0.00254756/step, 0.00022645 hours remaining, 206.406250 MB of memory in use. ENERGY: 73480 407.4494 1263.6967 1697.1739 62.8470 -250904.5616 27329.3050 81.2357 0.0000 20264.9838 -199797.8701 175.7484 -220062.8540 -199732.3038 176.2508 -53.1872 -19.3361 535016.4725 -4.4794 -4.0724 PRESSURE: 73520 -163.88 -11.199 -138.394 10.4883 -162.889 -105.326 -96.1555 -71.8736 -110.872 GPRESSURE: 73520 -175.8 91.1233 -183.08 23.2166 -97.636 -143.948 -91.9706 -8.93997 -45.0762 PRESSAVG: 73520 -44.9576 63.6507 -62.2536 67.4963 -56.3468 37.3004 -55.0336 40.1975 16.2555 GPRESSAVG: 73520 -39.5947 67.3062 -68.4257 72.6862 -60.9989 36.634 -48.8877 43.3903 16.6692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73520 CPU: 193.069, 0.00254869/step Wall: 193.069, 0.00254869/step, 0.000198232 hours remaining, 206.406250 MB of memory in use. ENERGY: 73520 403.6942 1278.1066 1694.5133 52.7888 -250977.9688 27236.2950 80.3478 0.0000 20430.2730 -199801.9502 177.1819 -220232.2232 -199740.1534 176.5657 -145.8804 -106.1708 534622.7770 -28.3496 -27.9748 PRESSURE: 73560 -6.12161 -11.5245 109.582 19.6786 -132.073 34.1394 186.418 110.241 -12.8354 GPRESSURE: 73560 40.5856 -64.9495 143.147 85.9513 -123.731 107.857 95.4485 75.0562 34.5567 PRESSAVG: 73560 71.0417 -50.5752 16.2511 -15.2922 -145.839 39.7725 84.357 100.939 126.778 GPRESSAVG: 73560 69.9482 -52.6538 25.3732 -14.8888 -141.353 39.8654 74.2435 94.5183 123.1 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73560 CPU: 193.171, 0.0025531/step Wall: 193.171, 0.0025531/step, 0.000170207 hours remaining, 206.406250 MB of memory in use. ENERGY: 73560 380.8778 1275.1451 1710.2733 61.7517 -250962.5501 27318.0264 77.3173 0.0000 20395.3209 -199743.8376 176.8788 -220139.1585 -199677.6118 177.3773 -50.3435 -16.1964 534635.8921 17.3269 17.2320 PRESSURE: 73600 -28.0275 19.8919 -85.7637 -17.7774 -104.178 71.8802 -99.7064 92.879 65.3302 GPRESSURE: 73600 10.9544 13.5221 -9.14248 -6.63413 -47.4862 68.4356 -218.186 121.209 88.1362 PRESSAVG: 73600 -21.2592 57.5999 -30.543 55.9208 8.65772 28.7911 9.20118 77.4109 -34.0872 GPRESSAVG: 73600 -18.6146 52.0771 -23.2975 57.6218 7.66088 30.6421 2.03457 88.3139 -35.0675 TIMING: 73600 CPU: 193.273, 0.00255216/step Wall: 193.273, 0.00255216/step, 0.000141787 hours remaining, 206.406250 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: 73600 403.5276 1243.4349 1714.2586 64.5804 -250889.4274 27375.2237 86.5635 0.0000 20300.0731 -199701.7656 176.0528 -220001.8387 -199639.9259 176.6472 -22.2919 17.2015 534884.3392 -15.5629 -15.3404 PRESSURE: 73640 -172.137 79.6809 96.4773 72.7998 -210.182 42.6253 -1.77852 22.2497 -113.245 GPRESSURE: 73640 -128.709 140.706 95.4997 57.3592 -177.379 55.4278 -35.5184 59.6967 -86.732 PRESSAVG: 73640 81.4349 34.3591 -14.4898 -3.48938 -39.2649 75.2894 -81.2411 71.9816 34.3065 GPRESSAVG: 73640 73.8514 36.3295 -27.9821 -4.855 -35.3696 75.4414 -73.7418 67.2794 37.0911 TIMING: 73640 CPU: 193.375, 0.00254686/step Wall: 193.375, 0.00254686/step, 0.000113194 hours remaining, 206.406250 MB of memory in use. ENERGY: 73640 423.2224 1259.4897 1695.3397 63.3474 -250746.4089 27125.2355 89.3644 0.0000 20363.4127 -199726.9972 176.6021 -220090.4098 -199668.7851 176.4060 -165.1881 -130.9400 534943.4525 25.4922 25.1910 PRESSURE: 73680 31.3991 27.5008 -82.0892 28.2432 -239.402 -41.3817 -179.138 -24.7929 16.3567 GPRESSURE: 73680 39.5842 -24.3033 5.44347 67.6266 -115.854 -75.0486 -240.044 28.0818 -4.37738 PRESSAVG: 73680 -25.4477 33.1568 30.9847 33.8619 -108.094 20.7929 -75.9168 17.5586 64.0985 GPRESSAVG: 73680 -24.1798 31.3675 25.7946 34.3023 -110.433 20.847 -71.0184 17.1505 63.5724 TIMING: 73680 CPU: 193.478, 0.00256968/step Wall: 193.478, 0.00256968/step, 8.56561e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 73680 415.3515 1258.1546 1688.2259 63.3088 -251174.5773 27449.8915 78.4705 0.0000 20517.1738 -199704.0007 177.9356 -220221.1746 -199642.9686 177.1549 -63.8819 -26.8825 534152.4047 -23.1476 -23.6800 PRESSURE: 73720 -56.8425 50.837 36.1595 28.1372 -138.233 87.4142 6.35077 95.1758 47.1537 GPRESSURE: 73720 29.5002 71.4985 23.0323 54.1584 -152.149 107.52 -7.4136 84.8627 78.3947 PRESSAVG: 73720 66.2264 53.7443 -28.0558 37.8041 -118.551 63.4901 -91.0638 76.6525 12.1432 GPRESSAVG: 73720 66.8794 52.9367 -22.9426 40.0946 -123.905 62.401 -92.7968 74.3803 16.7903 TIMING: 73720 CPU: 193.581, 0.00256764/step Wall: 193.581, 0.00256764/step, 5.70587e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 73720 401.5637 1257.4056 1696.5969 60.3497 -250946.3449 27266.9588 77.8010 0.0000 20495.7195 -199689.9497 177.7495 -220185.6692 -199625.8490 177.3062 -49.3073 -14.7514 533878.9472 -13.3937 -13.4119 PRESSURE: 73760 -49.6065 131.487 -47.1402 88.0105 -178.136 26.3112 -56.0405 43.9125 109.129 GPRESSURE: 73760 -72.0797 100.809 -37.7578 118.882 -79.1831 73.5594 -98.3007 11.5982 150.799 PRESSAVG: 73760 -6.10854 132.36 28.1192 97.1858 20.7818 129.274 20.3384 138.481 67.4556 GPRESSAVG: 73760 -5.55653 131.669 32.1752 92.2277 23.0629 126.424 14.5175 136.376 65.0529 TIMING: 73760 CPU: 193.683, 0.00255355/step Wall: 193.683, 0.00255355/step, 2.83727e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 73760 379.8216 1290.3412 1692.5722 61.0093 -250906.9314 27348.6208 83.8693 0.0000 20369.9068 -199680.7902 176.6584 -220050.6971 -199618.6194 177.1354 -39.5377 -0.1546 533788.3034 27.3763 27.5197 PRESSURE: 73800 15.3375 -76.3763 15.6536 -156.766 91.3616 27.7454 35.7393 25.6546 -68.5583 GPRESSURE: 73800 63.9157 -30.8016 28.3456 -148.098 86.6882 55.5642 1.72797 2.41644 0.668826 PRESSAVG: 73800 39.5254 30.2396 -41.9363 -25.1151 -160.316 24.1381 -40.877 32.1713 -3.95702 GPRESSAVG: 73800 38.7998 29.4812 -43.0321 -16.7805 -158.113 23.9042 -38.7973 33.8212 -5.83812 TIMING: 73800 CPU: 193.784, 0.00253883/step Wall: 193.784, 0.00253883/step, 0 hours remaining, 206.406250 MB of memory in use. ENERGY: 73800 422.3472 1284.3000 1697.2056 62.6264 -250890.2068 27353.8707 80.5199 0.0000 20285.1760 -199704.1609 175.9236 -219989.3369 -199646.9201 176.5650 12.7136 50.4242 533660.0876 -41.5824 -41.7171 TCL: Setting parameter langevintemp to 182 TCL: Setting parameter langevinpistontemp to 182 TCL: Running for 600 steps PRESSURE: 73800 17.1378 -73.7579 15.9231 -154.148 90.7619 28.7721 36.0088 26.6812 -68.6378 GPRESSURE: 73800 63.8429 -30.6786 28.4705 -147.975 86.7228 55.4431 1.85298 2.29526 -0.34783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 73800 422.3472 1284.3000 1697.2056 62.6264 -250890.2062 27353.8707 80.5199 0.0000 20284.5595 -199704.7768 175.9182 -219989.3362 -199644.9105 175.9182 13.0873 50.0726 533660.0876 13.0873 50.0726 PRESSURE: 73840 86.3862 33.6354 -45.2348 -98.3636 -34.4154 77.8201 26.8574 100.713 4.78439 GPRESSURE: 73840 101.605 44.319 -102.488 -96.019 46.4651 127.063 49.8394 117.532 29.9998 PRESSAVG: 73840 97.851 67.9828 -9.15671 -46.8839 -111.111 55.4096 31.7355 66.5831 64.8725 GPRESSAVG: 73840 95.4399 72.8744 -9.05898 -53.671 -111.613 62.5486 34.6854 58.882 67.8811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73840 CPU: 193.892, 0.00254063/step Wall: 193.892, 0.00254063/step, 0.000395209 hours remaining, 206.406250 MB of memory in use. ENERGY: 73840 396.3871 1268.9214 1706.2440 71.7057 -250935.0104 27371.7593 82.9626 0.0000 20437.6975 -199599.3328 177.2463 -220037.0303 -199538.8908 176.8833 18.9184 59.3568 534049.3719 17.2042 17.2360 PRESSURE: 73880 -42.7911 15.8202 -5.01875 -61.8901 162.613 64.192 82.5742 65.6346 73.0159 GPRESSURE: 73880 -7.09738 -131.037 -10.0027 -16.0739 205.574 31.7103 85.2256 94.7294 100.093 PRESSAVG: 73880 -129.906 -33.1536 76.6392 -136.49 72.7022 31.1109 155.76 49.0363 -14.7643 GPRESSAVG: 73880 -129.42 -30.5667 75.2133 -134.832 74.9838 26.2133 157.469 50.1033 -16.8134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73880 CPU: 193.994, 0.00256905/step Wall: 193.994, 0.00256905/step, 0.000371085 hours remaining, 206.406250 MB of memory in use. ENERGY: 73880 374.1098 1249.6482 1702.4050 69.6773 -251054.0868 27470.7987 78.8207 0.0000 20545.2999 -199563.3274 178.1795 -220108.6273 -199500.1787 177.5868 64.2794 99.5231 534433.9163 -23.9894 -23.7498 PRESSURE: 73920 -41.7846 -69.3757 -43.2797 -86.0268 9.40039 -47.7513 52.7627 -23.4126 -100.43 GPRESSURE: 73920 -11.5672 -132.416 -39.487 -119.573 33.7522 -27.0962 57.4502 -17.5374 -50.9795 PRESSAVG: 73920 -21.4576 -20.014 -47.1451 -66.3647 -27.4025 22.8953 43.81 32.3205 40.2097 GPRESSAVG: 73920 -19.1909 -20.379 -46.4174 -65.9585 -29.4276 23.4396 49.5892 32.4802 40.8735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73920 CPU: 194.097, 0.00255632/step Wall: 194.097, 0.00255632/step, 0.000340843 hours remaining, 206.406250 MB of memory in use. ENERGY: 73920 420.7052 1275.1611 1698.1650 63.5525 -250910.1541 27242.7295 77.8912 0.0000 20594.1247 -199537.8248 178.6029 -220131.9496 -199478.3065 178.0433 -44.2714 -9.5981 534592.5592 -2.8834 -2.5816 PRESSURE: 73960 -216.939 -172.023 -12.2416 -55.2723 -180.312 28.6328 50.0051 93.641 -4.17029 GPRESSURE: 73960 -149.894 -110.996 -48.2469 -135.151 -188.099 58.0569 48.1545 73.1354 48.007 PRESSAVG: 73960 14.1373 -0.988896 28.2431 55.9108 -50.8175 81.8405 100.569 130.56 40.1509 GPRESSAVG: 73960 14.361 -5.68125 34.3371 53.5999 -47.0098 86.5569 90.9776 130.791 35.6832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73960 CPU: 194.199, 0.00255703/step Wall: 194.199, 0.00255703/step, 0.000312525 hours remaining, 206.406250 MB of memory in use. ENERGY: 73960 418.6326 1242.4901 1690.6015 61.1894 -250821.3822 27273.4454 84.1560 0.0000 20515.6938 -199535.1732 177.9227 -220050.8671 -199465.3568 177.7812 -133.8069 -96.6618 534831.7246 1.1569 1.0115 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74000 13.3909 -65.7204 62.0807 24.8263 177.137 30.6201 66.212 79.7719 149.264 GPRESSURE: 74000 62.7567 -19.2648 76.8168 -44.0275 212.129 34.2999 70.6548 13.9738 172.603 PRESSAVG: 74000 -89.6175 -126.247 -42.4554 -9.91404 28.3219 -4.96562 -7.20619 54.039 67.437 GPRESSAVG: 74000 -89.0964 -125.642 -51.8795 -2.56194 26.1002 -5.68699 -1.8432 53.0332 69.4657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74000 CPU: 194.332, 0.00332457/step Wall: 194.332, 0.00332457/step, 0.000369397 hours remaining, 206.406250 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: 74000 407.7435 1233.9459 1714.8707 72.9584 -251105.9409 27593.0027 83.0069 0.0000 20505.3445 -199495.0684 177.8330 -220000.4128 -199432.3668 177.7611 113.2642 149.1631 534641.7801 2.0472 2.1565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 PRESSURE: 74040 -180.267 7.47397 -3.87688 108.424 -79.3359 211.737 -22.7512 210.118 171.771 GPRESSURE: 74040 -141.212 50.4162 0.375588 105.351 -20.3467 271.906 -91.9802 243.757 163.034 PRESSAVG: 74040 -121.148 -18.5601 18.6084 77.2054 21.4309 141.753 9.25476 167.394 110.319 GPRESSAVG: 74040 -123.449 -17.7521 14.351 72.0773 20.4903 142.33 12.9339 165.152 112.283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74040 CPU: 194.436, 0.00260564/step Wall: 194.436, 0.00260564/step, 0.000260564 hours remaining, 206.406250 MB of memory in use. ENERGY: 74040 400.9932 1242.9238 1707.5830 68.3346 -250506.2303 27166.4902 82.2669 0.0000 20335.3164 -199502.3222 176.3584 -219837.6386 -199440.2247 177.2589 -29.2773 0.4916 535185.2234 3.5337 3.1078 PRESSURE: 74080 -32.8749 141.577 -161.878 216.886 -139.333 30.5939 -212.42 -21.6198 -121.677 GPRESSURE: 74080 -6.20547 132.547 -154.324 230.04 -82.1096 24.6168 -126.401 -81.9766 -87.6081 PRESSAVG: 74080 51.5193 -3.16154 -40.6162 91.4489 30.8137 17.7654 -70.7225 -11.2471 -17.205 GPRESSAVG: 74080 51.6338 -6.23156 -31.8009 94.3558 30.2526 14.7823 -73.8595 -8.57021 -17.1215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74080 CPU: 194.539, 0.00256567/step Wall: 194.539, 0.00256567/step, 0.00022806 hours remaining, 206.406250 MB of memory in use. ENERGY: 74080 410.2378 1225.6650 1717.4699 64.8995 -250753.4689 27299.7185 83.0513 0.0000 20466.3577 -199486.0691 177.4949 -219952.4269 -199423.9077 177.5573 -97.9617 -58.6410 534747.7275 21.7093 21.5883 PRESSURE: 74120 148.455 -11.3254 -50.4194 15.0256 -277.652 7.25472 -127.43 16.7755 -146.564 GPRESSURE: 74120 221.426 -32.9274 -118.615 -14.7154 -254.853 -25.3893 -118.204 91.2516 -123.579 PRESSAVG: 74120 -0.610956 7.22405 -0.853703 66.6211 -76.2314 75.2096 -64.7108 47.6491 -6.72687 GPRESSAVG: 74120 0.276815 6.84675 2.70608 56.296 -74.6014 79.5294 -66.1993 52.6366 -9.24983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74120 CPU: 194.641, 0.00256061/step Wall: 194.641, 0.00256061/step, 0.000199159 hours remaining, 206.406250 MB of memory in use. ENERGY: 74120 421.1622 1271.9883 1687.9457 66.2707 -250554.8859 27126.7030 82.1379 0.0000 20439.8541 -199458.8241 177.2650 -219898.6782 -199398.8041 177.4089 -91.9204 -52.3351 534767.6350 -27.8564 -27.8581 PRESSURE: 74160 -112.918 252.74 56.3808 212.87 -409.864 46.5467 -66.0784 133.299 172.908 GPRESSURE: 74160 -98.5879 194.727 26.2119 268.933 -332.021 27.9586 -80.0119 99.2165 189.254 PRESSAVG: 74160 153.908 129.707 -45.2919 109.242 -122.541 -101.821 -139.544 -49.507 50.4593 GPRESSAVG: 74160 153.558 130.292 -54.6404 113.891 -122.867 -103.817 -134.129 -56.5176 50.1549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74160 CPU: 194.744, 0.00257258/step Wall: 194.744, 0.00257258/step, 0.000171506 hours remaining, 206.406250 MB of memory in use. ENERGY: 74160 423.8241 1248.4104 1716.5980 62.2618 -250653.2758 27156.8903 92.3078 0.0000 20491.3256 -199461.6578 177.7114 -219952.9834 -199401.6400 178.0013 -116.6251 -80.4517 534461.5722 27.2753 26.9486 PRESSURE: 74200 147.25 82.7466 -132.678 14.6603 -6.4814 -204.436 -327.75 -57.7784 107.863 GPRESSURE: 74200 185.896 63.9176 -102.057 44.5647 -7.86906 -133.878 -363.684 -76.4818 181.217 PRESSAVG: 74200 -67.4543 85.8976 62.9323 28.1997 -49.4534 -7.74588 -102.655 112.466 139.397 GPRESSAVG: 74200 -67.941 94.0094 71.9595 28.5213 -56.596 -12.1118 -119.833 125.993 147.204 TIMING: 74200 CPU: 194.847, 0.00256326/step Wall: 194.847, 0.00256326/step, 0.000142404 hours remaining, 206.406250 MB of memory in use. ENERGY: 74200 413.3997 1247.7771 1693.8826 63.6921 -250924.9408 27493.5460 89.3282 0.0000 20469.6015 -199453.7136 177.5230 -219923.3151 -199394.0928 177.6413 82.8773 119.7482 534032.6514 7.4964 7.5558 PRESSURE: 74240 -55.8758 23.8292 57.5018 -61.7723 -102.705 -119.199 -139.654 10.7766 275.477 GPRESSURE: 74240 43.8636 -29.0617 115.209 -61.0252 -91.2274 -167.97 -130.679 28.7217 274.079 PRESSAVG: 74240 -71.8275 99.2875 21.4445 20.7693 -90.0212 -169.129 -170.569 -28.2532 133.01 GPRESSAVG: 74240 -71.1692 97.504 14.5754 25.1654 -84.8104 -167.543 -159.194 -32.5774 127.048 TIMING: 74240 CPU: 194.949, 0.00255568/step Wall: 194.949, 0.00255567/step, 0.000113585 hours remaining, 206.406250 MB of memory in use. ENERGY: 74240 400.1506 1231.0805 1702.9319 62.7265 -250942.9295 27438.7249 84.5172 0.0000 20644.9680 -199377.8299 179.0439 -220022.7979 -199318.0951 178.0786 38.9655 75.5716 534382.6476 -9.6130 -9.6438 PRESSURE: 74280 -176.479 56.0485 46.5097 -7.14134 74.054 -112.201 -62.823 -25.6455 -72.6659 GPRESSURE: 74280 -157.521 15.8275 9.24375 -13.1612 65.7979 -81.493 -42.1242 -1.8486 25.032 PRESSAVG: 74280 -133.452 5.89987 31.2436 -67.7719 44.8515 3.51061 -117.047 107.906 72.1142 GPRESSAVG: 74280 -130.589 4.68091 26.9503 -68.9864 38.7409 -3.40579 -109.461 109.883 75.4811 TIMING: 74280 CPU: 195.051, 0.00256151/step Wall: 195.051, 0.00256152/step, 8.53839e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 74280 414.4046 1246.7946 1708.5669 65.4516 -250797.0706 27375.4199 86.3186 0.0000 20559.8000 -199340.3145 178.3052 -219900.1144 -199280.9005 178.1415 -58.3635 -22.2305 534428.8525 -5.4956 -5.4557 PRESSURE: 74320 84.7205 29.1597 106.234 -33.8313 68.6976 -118.609 19.061 -72.6835 37.8493 GPRESSURE: 74320 91.0477 -3.40197 105.796 -48.4058 106.927 -54.3189 18.6334 -49.9834 98.4205 PRESSAVG: 74320 -51.9796 35.4744 52.7726 -26.0117 -56.5574 -57.8272 -51.3011 21.9707 16.4521 GPRESSAVG: 74320 -54.5137 31.5428 56.1511 -24.471 -49.9676 -49.2116 -64.652 11.8166 11.2201 TIMING: 74320 CPU: 195.153, 0.00255045/step Wall: 195.153, 0.00255045/step, 5.66767e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 74320 420.0895 1244.0658 1697.3718 61.3508 -250882.7429 27478.8284 86.7322 0.0000 20561.5506 -199332.7538 178.3204 -219894.3044 -199267.8031 178.0329 63.7558 98.7985 534043.5293 -30.6950 -31.0871 PRESSURE: 74360 -82.1457 58.8107 45.9997 43.1578 -116.834 39.2252 4.60668 21.2776 18.4436 GPRESSURE: 74360 -36.8204 112.267 47.9049 11.0417 -111.076 152.699 21.4658 -7.33626 75.6508 PRESSAVG: 74360 12.9586 129.367 15.0378 89.3316 64.3585 -74.7839 -52.472 -69.1337 48.4625 GPRESSAVG: 74360 15.1689 134.361 9.20493 83.3162 58.2537 -71.4763 -34.8328 -70.1969 52.6984 TIMING: 74360 CPU: 195.255, 0.00254066/step Wall: 195.255, 0.00254066/step, 2.82296e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 74360 401.2173 1258.2775 1705.5884 68.3108 -250602.6312 27283.4703 76.1658 0.0000 20494.2118 -199315.3894 177.7364 -219809.6012 -199255.6735 178.4530 -60.1787 -24.0817 534509.7016 41.9265 42.0403 PRESSURE: 74400 -130.841 40.8889 128.125 128.316 -30.8655 -72.3316 118.031 -134.743 -134.752 GPRESSURE: 74400 -77.8117 47.2994 179.511 124.411 -17.9598 -59.8065 19.3217 -105.768 -82.4854 PRESSAVG: 74400 -16.1273 51.9199 79.8208 87.9147 -14.8908 15.4282 53.8773 -29.7473 23.2881 GPRESSAVG: 74400 -13.8469 45.6364 91.4977 92.4348 -12.712 14.916 34.6973 -26.6621 19.1211 TIMING: 74400 CPU: 195.357, 0.00254464/step Wall: 195.357, 0.00254464/step, 0 hours remaining, 206.406250 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: 74400 399.7001 1244.9955 1709.4502 64.1160 -250648.9877 27249.8823 75.2304 0.0000 20533.2083 -199372.4049 178.0746 -219905.6131 -199313.3052 178.0696 -98.8193 -59.4190 534440.2431 -2.5767 -2.4792 TCL: Setting parameter langevintemp to 183 TCL: Setting parameter langevinpistontemp to 183 TCL: Running for 600 steps PRESSURE: 74400 -127.581 44.3702 129.5 131.797 -30.5877 -73.8168 119.405 -136.229 -131.094 GPRESSURE: 74400 -78.2331 47.5564 179.672 124.668 -18.5928 -59.7407 19.4825 -105.702 -82.4256 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74400 399.7001 1244.9955 1709.4502 64.1160 -250648.9870 27249.8824 75.2304 0.0000 20532.5848 -199373.0275 178.0692 -219905.6123 -199310.1072 178.0692 -96.4207 -59.7505 534440.2431 -96.4207 -59.7505 PRESSURE: 74440 -117.106 45.1837 20.5089 167.134 -239.333 -21.7873 -16.919 -69.3437 -151.769 GPRESSURE: 74440 -72.5123 51.5508 95.7114 150.22 -239.117 -27.8207 -136.659 -109.806 -79.8692 PRESSAVG: 74440 54.4479 40.6379 6.59079 157.132 -42.1388 -49.3011 -12.4595 -114.753 -23.9616 GPRESSAVG: 74440 51.1594 47.0645 -0.43949 153.45 -40.3701 -57.0528 -5.71929 -106.086 -21.4847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74440 CPU: 195.465, 0.00256391/step Wall: 195.465, 0.00256391/step, 0.000398831 hours remaining, 206.406250 MB of memory in use. ENERGY: 74440 412.3420 1260.7294 1688.3506 65.3749 -250461.1427 27016.9703 86.5862 0.0000 20527.3784 -199403.4109 178.0241 -219930.7893 -199341.4035 177.3975 -169.4027 -130.4994 534340.0911 -3.8842 -3.5651 PRESSURE: 74480 -71.0849 77.1655 173.107 199.651 -224.193 -9.57347 97.8147 33.8228 -13.9065 GPRESSURE: 74480 37.4322 50.619 150.443 230.875 -222.867 36.9567 88.54 22.8316 0.528813 PRESSAVG: 74480 54.7532 -35.0546 44.3818 87.1192 31.0438 -5.1526 -12.8352 -4.89969 -8.41774 GPRESSAVG: 74480 57.238 -37.7378 45.8062 92.8222 29.3734 -9.01706 -7.05283 -11.331 -10.4387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74480 CPU: 195.568, 0.00255864/step Wall: 195.568, 0.00255864/step, 0.000369582 hours remaining, 206.406250 MB of memory in use. ENERGY: 74480 418.9427 1238.4147 1692.2820 61.5141 -250573.3883 27274.2789 87.9939 0.0000 20406.3599 -199393.6020 176.9745 -219799.9619 -199331.6313 177.4055 -103.0615 -61.6354 534750.7269 25.7931 25.3909 PRESSURE: 74520 -2.8789 -74.8439 -51.9501 39.3789 5.96047 84.1331 -253.792 115.831 58.6003 GPRESSURE: 74520 49.4055 -50.9569 -68.5672 -1.03831 41.1905 12.7953 -267.653 189.006 74.915 PRESSAVG: 74520 -20.3343 -34.4528 1.96078 79.8254 -159.211 88.8125 -135.299 143.61 159.303 GPRESSAVG: 74520 -20.1496 -33.8925 12.0966 73.9545 -159.047 87.7612 -147.833 144.289 159.188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74520 CPU: 195.67, 0.002561/step Wall: 195.67, 0.002561/step, 0.000341467 hours remaining, 206.406250 MB of memory in use. ENERGY: 74520 383.3304 1279.2336 1697.8736 57.4374 -250828.6233 27451.2639 89.6168 0.0000 20570.8888 -199298.9786 178.4014 -219869.8674 -199238.4361 178.0293 20.5606 55.1703 535176.9540 -6.7473 -6.6696 PRESSURE: 74560 -49.1087 -19.4911 158.983 47.4332 -109.152 -32.3052 1.23805 -64.116 -88.3357 GPRESSURE: 74560 13.6249 19.1626 178.204 50.793 -93.9177 -83.5663 -13.4336 -2.44639 -55.8208 PRESSAVG: 74560 136.241 -39.9555 83.9835 46.2805 -90.0152 5.00243 -110.931 -0.842486 -81.8046 GPRESSAVG: 74560 132.983 -41.8662 83.5128 48.256 -88.6214 7.47552 -109.072 1.48335 -79.3868 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74560 CPU: 195.773, 0.00256525/step Wall: 195.773, 0.00256525/step, 0.00031353 hours remaining, 206.406250 MB of memory in use. ENERGY: 74560 409.7881 1227.6809 1698.7282 63.1228 -250541.0505 27226.7924 90.4017 0.0000 20555.2860 -199269.2505 178.2661 -219824.5365 -199204.4010 178.2209 -82.1988 -45.3712 535510.7300 -11.8595 -11.6752 PRESSURE: 74600 -61.4787 -76.2826 54.9964 -57.6414 18.8216 -90.0718 29.6601 -85.6043 174.801 GPRESSURE: 74600 21.3962 -39.9075 49.3841 -83.6482 45.2911 -114.709 61.4657 -78.8547 170.679 PRESSAVG: 74600 -76.5154 -32.4771 16.7005 15.5542 -7.04436 26.8533 -74.2872 2.69653 63.8769 GPRESSAVG: 74600 -74.8847 -29.2026 7.64594 15.5535 -8.05365 35.4311 -64.4502 -7.21444 62.3707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74600 CPU: 195.875, 0.00256103/step Wall: 195.875, 0.00256103/step, 0.000284559 hours remaining, 206.406250 MB of memory in use. ENERGY: 74600 406.1167 1255.3078 1710.8423 69.1234 -250911.2203 27510.6043 85.7649 0.0000 20626.4196 -199247.0412 178.8830 -219873.4608 -199182.5781 178.0029 44.0481 79.1219 535092.9698 -6.5610 -6.8559 PRESSURE: 74640 -34.9528 -65.062 -123.561 -102.363 -82.2349 41.9233 -74.4079 96.1149 105.139 GPRESSURE: 74640 25.936 -37.6073 -77.955 -94.5806 -76.7277 70.7787 -99.1759 77.8646 139.028 PRESSAVG: 74640 23.746 -33.9801 82.2928 -49.7958 -125.559 -19.1644 112.699 20.3037 156.091 GPRESSAVG: 74640 25.7622 -28.3427 82.4923 -55.22 -124.036 -34.5482 114.351 32.2971 153.131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74640 CPU: 195.978, 0.0025661/step Wall: 195.978, 0.0025661/step, 0.00025661 hours remaining, 206.406250 MB of memory in use. ENERGY: 74640 393.5587 1265.9204 1701.0457 60.3625 -250680.6758 27360.3712 84.0514 0.0000 20636.9401 -199178.4258 178.9742 -219815.3659 -199110.6787 178.5055 -4.0161 29.4122 535820.5269 18.0926 18.2856 PRESSURE: 74680 -78.2797 -12.2467 13.0279 -93.8477 -163.778 -44.3916 58.8133 11.1284 150.092 GPRESSURE: 74680 -43.0942 5.50651 42.4633 -60.1749 -129.309 -22.6499 33.0452 -6.77444 181.256 PRESSAVG: 74680 -45.1905 -23.3238 -34.5768 -79.4381 -9.34091 6.57655 13.3666 62.6849 25.5108 GPRESSAVG: 74680 -47.2153 -24.4256 -29.6404 -80.9307 -12.2988 22.6856 4.11761 53.4525 31.1243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74680 CPU: 196.08, 0.00256556/step Wall: 196.08, 0.00256556/step, 0.00022805 hours remaining, 206.406250 MB of memory in use. ENERGY: 74680 401.1071 1252.5491 1708.8574 68.6336 -250712.8725 27305.2346 86.2461 0.0000 20686.3011 -199203.9434 179.4023 -219890.2445 -199145.1579 179.0030 -30.6553 2.9507 535327.4008 -9.6735 -9.4633 PRESSURE: 74720 -35.919 35.3275 -56.6204 -108.526 -7.5125 -44.8185 32.6614 -21.3176 -79.4417 GPRESSURE: 74720 -8.26003 26.7112 -57.9751 -65.6262 19.9189 -5.58782 -31.3404 -18.5598 -17.4488 PRESSAVG: 74720 -9.98223 61.4748 31.5128 -46.3266 -25.6024 -8.96182 86.0462 29.7962 117.044 GPRESSAVG: 74720 -9.2096 51.7533 30.4054 -35.5285 -24.8737 -10.3359 85.4106 28.475 116.422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74720 CPU: 196.183, 0.00256609/step Wall: 196.183, 0.00256609/step, 0.000199584 hours remaining, 206.406250 MB of memory in use. ENERGY: 74720 412.7734 1251.5508 1707.9874 63.4162 -250714.8184 27311.1444 81.8792 0.0000 20683.8314 -199202.2357 179.3809 -219886.0671 -199137.6304 178.6646 -40.9577 -1.9300 534961.2906 27.1530 27.4461 PRESSURE: 74760 -133.512 46.0008 146.607 -80.6237 27.8382 -18.869 212.435 -14.6921 -79.1644 GPRESSURE: 74760 -101.015 7.45251 189.487 -52.021 95.4579 -16.1277 99.6156 -47.2068 -66.2307 PRESSAVG: 74760 -3.18362 -40.4008 -19.7769 -194.937 -112.203 -9.13362 76.5148 -1.51927 -28.2771 GPRESSAVG: 74760 -3.94639 -46.2214 -20.8686 -195.09 -113.005 -11.6443 74.7912 -0.397134 -26.9362 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74760 CPU: 196.286, 0.0025662/step Wall: 196.286, 0.0025662/step, 0.00017108 hours remaining, 206.406250 MB of memory in use. ENERGY: 74760 426.3771 1255.2489 1695.2089 60.9844 -250513.9420 27243.3111 87.0910 0.0000 20563.8867 -199181.8340 178.3407 -219745.7207 -199118.4212 178.3068 -61.6127 -23.9294 535044.0199 -47.8879 -47.9626 PRESSURE: 74800 62.4868 81.8624 -99.6381 63.3555 -68.9164 114.515 -61.3126 62.6203 -112.364 GPRESSURE: 74800 84.9373 147.803 -123.667 -26.4092 4.01848 85.3392 -34.4391 16.2383 -88.6592 PRESSAVG: 74800 78.6183 128.297 67.8499 57.6424 -22.9791 55.6524 113.202 29.3862 62.7188 GPRESSAVG: 74800 79.0239 141.437 61.5483 51.2805 -20.9063 54.6341 117.732 32.4503 60.1822 TIMING: 74800 CPU: 196.388, 0.00256441/step Wall: 196.388, 0.00256441/step, 0.000142467 hours remaining, 206.406250 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: 74800 426.9057 1254.6402 1675.9212 61.4106 -250439.6206 27248.2014 84.8467 0.0000 20540.0802 -199147.6146 178.1342 -219687.6948 -199087.0414 178.9015 -39.5979 0.0989 534910.2938 39.4527 39.4333 PRESSURE: 74840 -269.45 -93.1151 43.143 -45.7947 -198.261 45.4821 -11.6354 -17.6754 -133.359 GPRESSURE: 74840 -189.557 -90.4243 153.401 -28.0179 -161.487 0.542627 -64.1433 -22.6814 -157.9 PRESSAVG: 74840 38.1992 10.0718 53.2835 27.1967 -28.0564 55.0384 45.0384 2.19595 -14.8316 GPRESSAVG: 74840 38.6257 11.8065 59.5556 31.2708 -27.5364 56.0843 44.3306 5.19236 -16.6482 TIMING: 74840 CPU: 196.492, 0.00258162/step Wall: 196.492, 0.00258162/step, 0.000114739 hours remaining, 206.406250 MB of memory in use. ENERGY: 74840 405.0322 1276.2520 1711.7627 65.9110 -250312.4776 27021.6236 82.2549 0.0000 20637.4329 -199112.2082 178.9785 -219749.6412 -199052.2631 178.9258 -200.3567 -169.6479 535973.3488 -1.5629 -1.8530 PRESSURE: 74880 191.271 10.4209 -81.3312 100.761 139.034 9.95198 -137.84 -39.4843 49.6792 GPRESSURE: 74880 233.298 -29.7628 -78.2277 63.8794 134.778 -30.96 -116.525 26.3239 119.397 PRESSAVG: 74880 -50.1464 63.7497 -40.1639 137.437 38.7082 68.2619 -103.793 7.12359 49.2401 GPRESSAVG: 74880 -47.6454 57.581 -39.2807 133.921 36.2952 71.439 -99.2758 9.27308 49.0126 TIMING: 74880 CPU: 196.594, 0.00255588/step Wall: 196.594, 0.00255588/step, 8.51959e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 74880 396.0605 1277.2003 1697.7503 68.3213 -250730.5898 27512.0043 80.8375 0.0000 20605.9532 -199092.4624 178.7055 -219698.4155 -199030.1006 179.2900 126.6612 162.4909 535167.1190 12.6006 12.5541 PRESSURE: 74920 -144.916 -122.052 -149.741 -13.2914 53.1112 -64.8166 -213.712 -68.8473 -55.9086 GPRESSURE: 74920 -92.9135 -56.4058 -237.191 -80.613 73.1087 -67.3385 -208.206 -2.07757 -26.4589 PRESSAVG: 74920 -97.9067 -71.8094 -64.0296 33.0714 86.357 1.9828 -127.463 -22.6135 41.727 GPRESSAVG: 74920 -99.5941 -75.1105 -71.4574 36.9134 89.4445 -7.73609 -125.157 -25.9956 39.9099 TIMING: 74920 CPU: 196.697, 0.00257385/step Wall: 196.697, 0.00257385/step, 5.71967e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 74920 385.3012 1274.4462 1694.7785 64.2601 -250418.8149 27158.0507 85.7065 0.0000 20689.8795 -199066.3921 179.4334 -219756.2716 -199002.4438 179.0040 -49.2379 -15.4212 535309.9594 10.0591 9.9201 PRESSURE: 74960 44.7106 -9.37788 14.6152 65.3967 20.6377 121.371 26.0964 107.1 167.452 GPRESSURE: 74960 38.6558 -18.7137 -41.1161 118.593 41.4863 150.659 46.4735 70.9023 244.172 PRESSAVG: 74960 85.6305 -27.336 -32.4447 53.3227 -9.91585 39.6477 -60.2733 28.0408 33.1778 GPRESSAVG: 74960 83.9536 -19.8868 -28.2684 46.9761 -9.65926 44.8925 -59.4095 35.4384 34.6202 TIMING: 74960 CPU: 196.799, 0.00256682/step Wall: 196.799, 0.00256682/step, 2.85203e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 74960 404.6408 1264.7477 1710.3472 66.7448 -250688.9728 27429.0344 86.7501 0.0000 20678.3022 -199048.4057 179.3330 -219726.7079 -198985.7852 179.3453 77.6002 108.1046 534728.4132 36.2975 36.3049 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES PRESSURE: 75000 -128.001 -106.899 101.227 -34.2658 -152.945 -98.1942 100.259 -62.7412 113.106 GPRESSURE: 75000 -60.8794 -163.035 45.6588 -14.4398 -156.74 -95.8846 125.402 -134.272 142.847 PRESSAVG: 75000 -43.8424 -20.6058 14.9463 57.2577 17.0717 -93.7257 32.108 -76.9325 95.5541 GPRESSAVG: 75000 -39.3457 -33.1619 13.4455 67.6598 12.139 -99.0141 32.2311 -79.483 95.9679 TIMING: 75000 CPU: 196.944, 0.00360495/step Wall: 196.944, 0.00360495/step, 0 hours remaining, 206.406250 MB of memory in use. ENERGY: 75000 424.7978 1279.4336 1708.0241 63.3050 -250563.5704 27296.9107 87.9384 0.0000 20665.0192 -199038.1416 179.2178 -219703.1608 -198977.8324 179.8792 -55.9467 -24.9242 534888.5731 22.9278 22.9204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 184 TCL: Setting parameter langevinpistontemp to 184 TCL: Running for 600 steps PRESSURE: 75000 -131.287 -108.407 102.803 -35.7743 -153.818 -97.5091 101.835 -62.0565 112.456 GPRESSURE: 75000 -61.1214 -162.813 46.0336 -14.2182 -157.405 -96.0897 125.776 -134.477 143.249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 75000 424.7978 1279.4336 1708.0241 63.3050 -250563.5698 27296.9108 87.9384 0.0000 20664.3890 -199038.7712 179.2123 -219703.1602 -198976.9950 179.2123 -57.5495 -25.0926 534888.5731 -57.5495 -25.0926 PRESSURE: 75040 -28.4075 41.579 -84.8663 113.522 -44.822 -23.4836 -76.1661 14.403 183.104 GPRESSURE: 75040 10.4195 36.0164 -31.4574 142.986 -11.2223 47.5881 -131.85 -89.299 215.31 PRESSAVG: 75040 -56.4728 -40.3956 18.2426 29.1361 -113.583 -25.8207 20.1765 12.3527 181.974 GPRESSAVG: 75040 -56.1604 -35.6188 21.763 22.4055 -113.809 -22.5271 15.7696 10.4774 182.261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75040 CPU: 197.059, 0.0025716/step Wall: 197.059, 0.0025716/step, 0.000400027 hours remaining, 206.406250 MB of memory in use. ENERGY: 75040 411.5663 1220.5229 1700.3895 73.1838 -250458.8256 27409.9368 85.8356 0.0000 20506.5463 -199050.8443 177.8434 -219557.3906 -198991.1104 178.8857 36.6247 71.5024 534738.7444 3.9727 4.0972 PRESSURE: 75080 -341.725 -32.3538 -92.2169 3.28825 151.917 -12.6975 -4.34134 -10.3047 139.441 GPRESSURE: 75080 -283.777 -1.87017 -122.648 12.5237 164.746 40.2389 46.255 -17.1842 178.567 PRESSAVG: 75080 -72.5629 33.6753 8.00587 92.9785 7.69698 32.2852 42.465 52.8347 98.7857 GPRESSAVG: 75080 -75.9142 34.6044 6.08944 93.3737 9.74022 38.1708 46.6277 44.2305 100.262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75080 CPU: 197.162, 0.00257444/step Wall: 197.162, 0.00257445/step, 0.000371864 hours remaining, 206.406250 MB of memory in use. ENERGY: 75080 405.5196 1254.5331 1700.3618 57.5716 -250455.5694 27237.8601 85.2334 0.0000 20715.9597 -198998.5302 179.6595 -219714.4899 -198932.1452 179.3401 -16.7889 19.8453 535039.4477 11.3066 11.3625 PRESSURE: 75120 18.663 16.2268 29.0349 -7.29841 21.2121 82.4988 190.983 106.384 105.306 GPRESSURE: 75120 25.453 4.17349 -30.8053 -15.6198 88.2964 98.7065 264.707 41.492 134.575 PRESSAVG: 75120 -231.582 93.8341 22.4103 104.314 96.2341 -11.7225 166.669 -5.98195 165.492 GPRESSAVG: 75120 -228.836 94.5419 22.4663 101.915 95.3865 -15.3434 161.724 0.961032 163.997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75120 CPU: 197.264, 0.00255284/step Wall: 197.264, 0.00255284/step, 0.000340379 hours remaining, 206.406250 MB of memory in use. ENERGY: 75120 409.8679 1273.9329 1705.8052 68.1387 -250800.1445 27479.2788 83.4977 0.0000 20795.8052 -198983.8181 180.3520 -219779.6233 -198924.3243 179.4636 48.3936 82.7747 535130.6992 10.0480 10.1824 PRESSURE: 75160 -152.464 35.8299 -146.322 -37.2793 -102.926 -60.5117 -40.1489 -49.1985 65.4835 GPRESSURE: 75160 -155.42 -40.1329 -169.058 -51.5554 -21.3257 -43.8911 -46.5622 -93.9143 77.3295 PRESSAVG: 75160 -149.66 7.74511 -102.254 -46.1835 -42.6965 15.5504 33.5926 43.3084 158.601 GPRESSAVG: 75160 -155.437 1.20913 -107.35 -46.3842 -38.7454 15.4324 39.9967 46.8721 160.386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75160 CPU: 197.366, 0.00256231/step Wall: 197.366, 0.00256231/step, 0.000313171 hours remaining, 206.406250 MB of memory in use. ENERGY: 75160 410.5889 1263.8233 1708.6034 69.4679 -250385.3622 27166.2547 88.8436 0.0000 20778.6567 -198899.1237 180.2033 -219677.7804 -198835.0191 179.6810 -63.3022 -33.1387 534983.6401 -11.2516 -11.2654 PRESSURE: 75200 -146.796 5.57237 -81.5362 -49.8543 168.36 -45.2401 -75.7952 -37.1831 -36.9152 GPRESSURE: 75200 -85.3895 18.3059 -135.839 36.4615 156.694 -33.4262 -86.5063 -54.6243 20.732 PRESSAVG: 75200 -78.4462 26.5852 -108.201 -42.2041 39.9053 35.4351 -51.4538 36.373 24.7954 GPRESSAVG: 75200 -71.8332 38.2531 -108.01 -45.2472 38.9764 36.6077 -60.5694 25.8922 19.1939 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75200 CPU: 197.469, 0.00256367/step Wall: 197.469, 0.00256367/step, 0.000284852 hours remaining, 206.406250 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: 75200 404.1179 1257.2172 1678.9092 66.2710 -250272.7770 27229.6674 87.7852 0.0000 20649.0486 -198899.7604 179.0793 -219548.8090 -198841.3326 179.3378 -5.1170 30.6789 535236.3084 -4.5818 -4.5543 PRESSURE: 75240 -266.548 -51.7882 182.049 -18.74 -46.255 36.1257 151.431 38.0968 100.695 GPRESSURE: 75240 -191.38 -26.0115 176.622 13.114 -12.1724 -36.8653 160.518 162.661 94.1159 PRESSAVG: 75240 -139.604 -9.7378 61.3359 -20.5801 33.5975 32.6116 51.5006 42.7849 -21.0301 GPRESSAVG: 75240 -144.404 -11.9633 72.7471 -16.9417 35.0144 31.1626 49.5892 42.7013 -17.1365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75240 CPU: 197.572, 0.00256542/step Wall: 197.572, 0.00256542/step, 0.000256542 hours remaining, 206.406250 MB of memory in use. ENERGY: 75240 419.0028 1273.9559 1719.9154 67.4684 -250381.6623 27226.4639 87.3693 0.0000 20757.4032 -198830.0833 180.0190 -219587.4865 -198766.8224 179.7195 -70.7029 -36.4787 535290.2617 -42.3455 -42.1755 PRESSURE: 75280 -305.809 -25.5257 -77.1809 65.3459 -176.059 73.4786 -149.432 24.7615 -178.188 GPRESSURE: 75280 -297.081 25.1188 -175.632 80.3261 -158.73 63.445 -94.4884 22.1751 -106.674 PRESSAVG: 75280 -85.5818 43.2562 13.0777 106.662 50.9826 -27.7984 -49.7243 -47.4289 177.752 GPRESSAVG: 75280 -82.5115 41.0706 -6.47441 114.737 46.0577 -22.6838 -38.8433 -43.0807 179.317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75280 CPU: 197.674, 0.00256469/step Wall: 197.674, 0.00256469/step, 0.000227972 hours remaining, 206.406250 MB of memory in use. ENERGY: 75280 437.4478 1231.0595 1706.2124 62.5821 -250069.8547 27000.5543 84.2892 0.0000 20735.7732 -198811.9361 179.8314 -219547.7093 -198747.7741 180.1410 -220.0185 -187.4949 535826.5508 47.7175 47.6210 PRESSURE: 75320 -68.4885 79.7345 6.32407 114.901 144.182 37.6055 -76.4424 -69.4479 -58.1247 GPRESSURE: 75320 -38.7117 38.7528 -47.7977 149.143 227.412 115.851 -60.7849 -117.818 -66.6138 PRESSAVG: 75320 -93.7211 43.2048 -0.19726 111.015 29.1316 74.9473 -84.5065 -9.55611 -76.3905 GPRESSAVG: 75320 -92.8254 44.8506 13.4183 102.86 31.4175 66.9047 -91.967 -4.28587 -78.6508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75320 CPU: 197.777, 0.00257602/step Wall: 197.777, 0.00257601/step, 0.000200357 hours remaining, 206.406250 MB of memory in use. ENERGY: 75320 407.9608 1213.3706 1710.0027 58.7108 -250347.3123 27227.0443 86.1023 0.0000 20811.4813 -198832.6395 180.4880 -219644.1208 -198773.0684 179.8780 5.8564 40.6956 534931.5136 -46.9934 -46.6862 PRESSURE: 75360 34.5799 -87.1515 -128.349 -92.5871 116.47 4.84061 -148.107 -76.8845 147.011 GPRESSURE: 75360 41.8998 3.64129 -132.141 -50.2804 158.569 18.8664 -177.036 -117.097 200.143 PRESSAVG: 75360 47.7452 -30.9 -44.8965 -12.4086 128.471 -67.8136 -88.8932 -163.932 -169.331 GPRESSAVG: 75360 45.7203 -25.8816 -50.7397 -8.9932 129.08 -60.6387 -81.2816 -173.943 -168.16 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75360 CPU: 197.88, 0.00256763/step Wall: 197.88, 0.00256763/step, 0.000171175 hours remaining, 206.406250 MB of memory in use. ENERGY: 75360 392.4289 1243.0780 1706.8797 62.9253 -250117.7752 27107.2604 89.4215 0.0000 20755.6368 -198760.1448 180.0036 -219515.7816 -198698.3572 179.5253 99.3535 133.5372 534939.1172 2.2953 2.2133 PRESSURE: 75400 -246.494 113.267 -128.145 134.054 -19.2215 -142.163 -155.543 -180.024 -162.565 GPRESSURE: 75400 -226.207 35.652 -184.191 190.607 17.2249 -157.681 -153.273 -165.316 -117.069 PRESSAVG: 75400 -62.9033 -20.0798 -117.052 -11.5333 8.18095 -10.858 -137.665 -66.2397 50.2701 GPRESSAVG: 75400 -64.6286 -24.3743 -119.736 -11.0723 3.84243 -18.4763 -139.647 -60.1411 55.7812 TIMING: 75400 CPU: 197.983, 0.00257322/step Wall: 197.983, 0.00257322/step, 0.000142957 hours remaining, 206.406250 MB of memory in use. ENERGY: 75400 395.6763 1265.6127 1699.2104 75.1280 -250065.1690 27069.6217 83.3036 0.0000 20773.1793 -198703.4370 180.1558 -219476.6163 -198643.1365 180.0027 -142.7604 -108.6836 535392.0954 -1.4841 -1.6683 PRESSURE: 75440 -195.915 -66.9084 -25.944 -84.3846 -84.7175 69.0911 -2.50592 36.856 -199.003 GPRESSURE: 75440 -151.811 -115.132 -20.7677 -18.4107 -45.5601 100.024 -8.67026 -0.870092 -180.197 PRESSAVG: 75440 -59.2157 -28.4542 -104.109 -27.9512 33.0961 -3.11543 -102.725 -38.9139 40.0705 GPRESSAVG: 75440 -57.3958 -35.8201 -97.8622 -27.736 36.2838 -1.33105 -99.3029 -36.5635 33.9554 TIMING: 75440 CPU: 198.085, 0.00255328/step Wall: 198.085, 0.00255328/step, 0.000113479 hours remaining, 206.406250 MB of memory in use. ENERGY: 75440 409.2699 1271.8164 1694.5698 68.8188 -249983.3701 27012.6996 88.8617 0.0000 20769.4105 -198667.9234 180.1231 -219437.3339 -198603.7847 180.2422 -159.8786 -125.8558 535649.4537 4.6503 4.2811 PRESSURE: 75480 -60.3614 -65.5516 -59.9326 -53.6665 23.3624 18.5554 -17.4245 -24.6797 -33.5852 GPRESSURE: 75480 -10.8685 -62.5165 -21.8713 -85.7975 49.6723 24.1248 -25.6194 -92.5139 -3.04091 PRESSAVG: 75480 -0.40522 12.0255 -38.4443 -2.735 37.5445 -39.6283 -10.7365 -76.6799 -77.8826 GPRESSAVG: 75480 3.38687 24.0977 -38.3561 -8.0199 34.9674 -36.2505 -18.9777 -82.0545 -77.6367 TIMING: 75480 CPU: 198.187, 0.00254343/step Wall: 198.187, 0.00254343/step, 8.47811e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 75480 420.4172 1240.7527 1700.5078 66.3692 -250146.4643 27215.6981 86.2068 0.0000 20760.5605 -198655.9519 180.0463 -219416.5124 -198592.3608 180.1364 -23.5281 11.9209 535323.0428 -13.5811 -13.0941 PRESSURE: 75520 -261.216 117.439 23.3504 151.439 -217.178 -72.1994 46.4282 -111.837 -102.285 GPRESSURE: 75520 -220.817 196.412 38.5557 133.011 -171.505 -121.505 69.633 -104.435 -88.7635 PRESSAVG: 75520 -75.0379 39.5147 -39.2818 71.1381 83.9062 -34.6211 -2.40806 -83.1446 -1.93933 GPRESSAVG: 75520 -79.159 38.2168 -42.3829 73.5139 88.7998 -31.5611 2.25956 -85.2211 -3.00375 TIMING: 75520 CPU: 198.289, 0.00255589/step Wall: 198.289, 0.00255589/step, 5.67975e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 75520 424.4414 1266.2663 1713.0931 68.6924 -249754.9381 26795.9961 86.2488 0.0000 20791.3604 -198608.8396 180.3135 -219400.2001 -198549.7014 179.7538 -193.5595 -160.3620 535387.0792 2.3097 2.2123 PRESSURE: 75560 32.7028 106.078 143.852 138.716 158.077 55.9503 166.709 33.9452 51.1462 GPRESSURE: 75560 90.0363 32.2585 43.7365 71.5574 181.208 75.3262 107.324 77.6506 75.5259 PRESSAVG: 75560 -117.89 2.59233 26.5478 42.8879 46.0077 49.4756 51.3349 25.0571 26.9099 GPRESSAVG: 75560 -110.999 -3.14119 30.7604 41.333 41.5131 47.0818 48.0381 22.9441 24.3665 TIMING: 75560 CPU: 198.391, 0.00255306/step Wall: 198.391, 0.00255306/step, 2.83673e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 75560 414.5523 1239.0686 1676.2836 72.8696 -250212.2056 27278.3768 81.5424 0.0000 20876.6772 -198572.8351 181.0534 -219449.5123 -198512.5185 180.4319 80.6420 115.5899 534669.3416 -14.9909 -15.0397 PRESSURE: 75600 150.426 13.3797 -42.1641 59.2681 40.5576 142.371 -101.722 138.921 118.494 GPRESSURE: 75600 192.9 2.33284 14.1671 28.3969 59.6275 134.701 -123.167 158.784 159.956 PRESSAVG: 75600 -78.4641 45.6402 -12.7788 81.1677 -35.731 72.9595 -16.9594 48.542 121.895 GPRESSAVG: 75600 -81.4087 43.0619 -13.6391 92.6163 -34.4516 81.2498 -11.2628 45.471 123.56 TIMING: 75600 CPU: 198.493, 0.00255456/step Wall: 198.493, 0.00255457/step, 0 hours remaining, 206.406250 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: 75600 409.9603 1239.0602 1697.2122 64.4080 -250151.7444 27199.9522 87.2999 0.0000 20908.2272 -198545.6244 181.3270 -219453.8516 -198483.3388 180.9410 103.1590 137.4945 534513.5412 2.5668 2.5665 TCL: Setting parameter langevintemp to 185 TCL: Setting parameter langevinpistontemp to 185 TCL: Running for 600 steps PRESSURE: 75600 153.953 12.212 -41.698 58.1 40.5609 143.142 -101.256 139.692 117.159 GPRESSURE: 75600 192.708 1.81823 14.4452 27.8819 58.923 134.792 -122.889 158.875 160.342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75600 409.9603 1239.0602 1697.2122 64.4080 -250151.7443 27199.9520 87.2999 0.0000 20907.6005 -198546.2511 181.3216 -219453.8516 -198482.9398 181.3216 103.8907 137.3246 534513.5412 103.8907 137.3246 PRESSURE: 75640 -38.1306 124.395 60.4042 191.298 5.06215 -51.2699 -34.3656 -2.0242 36.9525 GPRESSURE: 75640 -3.1416 116.029 -0.523573 148.968 21.8738 -78.9794 30.1378 7.24695 85.4911 PRESSAVG: 75640 -17.7757 45.9144 26.967 101.356 -23.0287 -3.12157 -66.9893 29.6986 23.0988 GPRESSAVG: 75640 -17.2609 50.5383 25.7528 101.465 -25.4629 -26.425 -68.0169 39.4023 25.6646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75640 CPU: 198.601, 0.00255182/step Wall: 198.601, 0.00255182/step, 0.00039695 hours remaining, 206.406250 MB of memory in use. ENERGY: 75640 418.5546 1199.3980 1709.8366 68.8930 -250050.8070 27210.3498 85.3335 0.0000 20866.1567 -198492.2847 180.9621 -219358.4414 -198431.5635 180.6085 1.2947 34.7411 534541.2557 -5.9019 -5.6864 PRESSURE: 75680 -53.3334 -165.196 23.1605 -94.23 72.7591 32.0597 -50.1479 94.7647 122.209 GPRESSURE: 75680 -11.849 -173.796 83.3513 -65.4317 105.965 46.3303 -49.1218 111.949 154.745 PRESSAVG: 75680 -25.7503 20.9999 30.6082 92.4744 40.5813 54.5922 -49.6434 107.455 16.451 GPRESSAVG: 75680 -33.3648 21.7107 34.9663 81.3488 45.3949 66.508 -55.3735 102.574 18.8848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75680 CPU: 198.703, 0.00255366/step Wall: 198.703, 0.00255366/step, 0.000368862 hours remaining, 206.406250 MB of memory in use. ENERGY: 75680 404.2188 1247.7915 1707.8806 58.2025 -250359.9886 27310.0723 84.9707 0.0000 20980.9464 -198565.9058 181.9576 -219546.8522 -198506.3927 181.0454 47.2114 82.9535 534487.8117 10.4274 10.3050 PRESSURE: 75720 -194.429 10.345 83.0112 59.966 -8.96053 69.4981 5.21561 137.277 -62.1531 GPRESSURE: 75720 -144.216 -5.07295 95.8927 88.6149 34.9274 53.436 -18.8574 176.844 -46.8319 PRESSAVG: 75720 -64.03 12.0435 -51.5499 65.6968 48.2973 2.46225 -128.71 69.0359 76.8688 GPRESSAVG: 75720 -59.0232 6.93591 -56.2903 60.9827 51.1737 10.7057 -131.422 61.3698 69.2509 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75720 CPU: 198.806, 0.00256335/step Wall: 198.806, 0.00256335/step, 0.00034178 hours remaining, 206.406250 MB of memory in use. ENERGY: 75720 398.0323 1253.5002 1714.7230 63.3848 -249967.8591 26980.1607 87.3470 0.0000 20838.4205 -198632.2905 180.7216 -219470.7110 -198569.5692 180.2455 -88.5142 -52.0401 535049.7222 20.3787 20.4671 PRESSURE: 75760 -223.518 -60.9257 -126.128 -40.0038 -103.822 -172.441 -204.164 -131.48 -17.6315 GPRESSURE: 75760 -162.482 -93.9796 -66.6299 -41.8719 -77.8711 -206.648 -205.635 -24.9224 1.10563 PRESSAVG: 75760 -1.35373 59.3211 -27.2503 88.2654 1.03832 42.8855 -104.811 101.443 -30.5 GPRESSAVG: 75760 -6.63406 63.0806 -18.1003 94.8689 -0.217079 26.7404 -97.8293 110.877 -23.9858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75760 CPU: 198.908, 0.00255414/step Wall: 198.908, 0.00255414/step, 0.000312172 hours remaining, 206.406250 MB of memory in use. ENERGY: 75760 398.5741 1276.3724 1699.9259 65.5743 -249938.7551 27101.3427 87.5026 0.0000 20690.4200 -198619.0431 179.4381 -219309.4631 -198559.5733 180.4071 -114.9905 -79.7491 535066.4415 -10.2718 -10.2790 PRESSURE: 75800 74.093 98.3256 -116.132 160.46 -88.2965 -29.9113 -163.088 4.70823 182.433 GPRESSURE: 75800 105.35 122.063 -120.159 124.303 -63.4305 -39.2606 -124.071 -27.4317 239.935 PRESSAVG: 75800 -22.8095 -20.8866 -67.163 10.5416 3.86626 -114.877 -137.676 -81.4292 83.1702 GPRESSAVG: 75800 -14.9368 -15.0408 -73.7431 9.06542 0.86954 -109.517 -134.216 -80.607 79.1755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75800 CPU: 199.01, 0.00256004/step Wall: 199.01, 0.00256005/step, 0.00028445 hours remaining, 206.406250 MB of memory in use. ENERGY: 75800 394.8784 1253.7712 1684.6868 69.9727 -250043.1122 27212.8386 85.7009 0.0000 20761.9380 -198579.3255 180.0583 -219341.2635 -198516.3782 180.6969 56.0764 93.9517 534473.5056 21.4090 21.7028 PRESSURE: 75840 -306.305 -95.1564 -38.2531 -30.1113 -322.388 -89.8332 -50.9559 -104.356 -103.131 GPRESSURE: 75840 -281.06 -155.075 1.95592 21.4034 -308.148 -15.8673 -82.2913 -54.4614 -35.1334 PRESSAVG: 75840 -85.8301 -0.754593 -24.646 61.95 -115.859 -102.641 -58.1835 -85.4866 206.975 GPRESSAVG: 75840 -91.4805 -3.32913 -17.2314 68.439 -114.312 -96.6079 -68.7099 -81.0069 211.124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75840 CPU: 199.113, 0.00255946/step Wall: 199.113, 0.00255946/step, 0.000255946 hours remaining, 206.406250 MB of memory in use. ENERGY: 75840 405.1611 1265.9400 1704.9887 60.8904 -250131.3422 26978.2286 82.8607 0.0000 21072.3053 -198560.9676 182.7500 -219633.2728 -198494.6897 181.0428 -243.9415 -208.1136 534917.2610 1.7618 1.7770 PRESSURE: 75880 240.665 22.5261 -37.6099 116.522 11.7133 -4.37098 47.701 -75.5623 94.0178 GPRESSURE: 75880 251.042 52.2024 -24.6634 127.408 62.2791 15.298 -7.61227 -116.192 138.215 PRESSAVG: 75880 61.4127 42.0461 -37.7736 123.107 -34.4604 -125.751 3.43882 -175.734 -17.1002 GPRESSAVG: 75880 63.6512 42.6436 -46.6916 122.713 -37.1212 -123.044 3.16246 -186.596 -16.7438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75880 CPU: 199.215, 0.00254718/step Wall: 199.215, 0.00254718/step, 0.000226416 hours remaining, 206.406250 MB of memory in use. ENERGY: 75880 431.3273 1254.7223 1713.7058 72.2766 -250402.1171 27429.5531 85.1233 0.0000 20861.8278 -198553.5808 180.9246 -219415.4086 -198493.6030 181.2506 115.4653 150.5122 534084.4576 3.2841 3.2621 PRESSURE: 75920 -30.5661 -93.915 103.429 16.4074 -166.507 18.3504 233.163 -26.3613 -107.318 GPRESSURE: 75920 22.7633 -78.4785 108.423 -10.9649 -152.761 49.84 285.837 -51.7469 -64.4849 PRESSAVG: 75920 -1.40677 -62.6454 8.16471 43.8203 -76.2663 13.7984 125.282 -53.5555 88.2665 GPRESSAVG: 75920 -2.12224 -62.213 2.94938 41.3203 -73.3654 10.162 135.13 -52.4526 85.849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75920 CPU: 199.317, 0.00254986/step Wall: 199.317, 0.00254986/step, 0.000198322 hours remaining, 206.406250 MB of memory in use. ENERGY: 75920 396.7160 1262.6081 1706.8029 58.3312 -249791.7653 26944.4846 87.8043 0.0000 20837.1337 -198497.8846 180.7104 -219335.0183 -198431.7915 180.7462 -101.4640 -64.8276 534772.6085 3.5312 3.4538 PRESSURE: 75960 -149.58 21.2702 20.0425 65.4222 -20.5208 -113.55 151.109 -124.567 -218.281 GPRESSURE: 75960 -122.498 -11.1765 85.2507 109.36 27.7719 -155.632 54.1782 -108.579 -184.118 PRESSAVG: 75960 61.621 -22.1421 45.9565 53.6016 96.2657 -79.1695 178.8 -103.894 -45.9547 GPRESSAVG: 75960 62.8357 -33.1159 52.4468 60.953 95.3187 -82.5626 166.996 -102.138 -45.5539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75960 CPU: 199.419, 0.00255367/step Wall: 199.419, 0.00255367/step, 0.000170245 hours remaining, 206.406250 MB of memory in use. ENERGY: 75960 401.6304 1257.4813 1689.8528 67.0704 -249804.2711 26928.1943 85.7839 0.0000 20896.0127 -198478.2452 181.2211 -219374.2579 -198413.3029 180.8031 -129.4607 -92.9482 534918.4240 37.3107 37.5335 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES PRESSURE: 76000 -269.638 -42.5992 37.8433 -14.2205 -223.552 162.008 67.3453 170.475 -287.611 GPRESSURE: 76000 -187.597 -88.9481 76.3697 -37.0429 -188.188 174.25 11.9065 195.331 -289.12 PRESSAVG: 76000 -0.588416 41.4281 -21.4606 84.1747 -23.5712 -103.459 69.551 -97.9787 7.79698 GPRESSAVG: 76000 -0.86404 45.8483 -25.0182 80.2597 -21.9509 -101.606 75.5203 -98.5437 7.43322 TIMING: 76000 CPU: 199.534, 0.00286866/step Wall: 199.534, 0.00286866/step, 0.00015937 hours remaining, 206.406250 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: 76000 434.7950 1248.5025 1690.4334 61.4733 -249771.9841 26834.2965 84.5902 0.0000 20943.1557 -198474.7375 181.6299 -219417.8932 -198408.8538 181.9416 -260.2669 -221.6348 535044.0987 -5.4542 -5.1272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76040 -260.769 36.7195 -4.62588 6.45112 96.298 -43.1986 -64.1288 -72.2814 160.294 GPRESSURE: 76040 -203.667 88.8247 -53.7586 2.39504 105.661 -9.1034 -59.3056 -40.0757 201.177 PRESSAVG: 76040 -159.339 22.1251 -40.7609 19.3057 147.612 19.4061 -69.2564 5.42211 -5.07489 GPRESSAVG: 76040 -160.953 30.8107 -35.4211 17.5473 148.142 16.9012 -77.1097 11.7424 -4.81065 TIMING: 76040 CPU: 199.642, 0.00271415/step Wall: 199.642, 0.00271415/step, 0.000120629 hours remaining, 206.406250 MB of memory in use. ENERGY: 76040 428.0214 1257.6121 1695.8114 69.8396 -249991.1823 27107.6403 82.7559 0.0000 20990.8995 -198358.6020 182.0440 -219349.5016 -198292.3437 181.5528 -1.3924 34.3903 534383.1143 -5.6007 -5.8737 PRESSURE: 76080 72.8323 -7.26183 21.2752 -148.709 309.56 3.18451 -74.8923 1.16595 58.1845 GPRESSURE: 76080 88.563 -64.7316 8.49303 -137.246 349.961 9.94478 -74.4579 -57.5209 103.183 PRESSAVG: 76080 -79.694 21.5209 30.6474 -63.0091 96.2095 -23.5793 -47.7917 -47.648 16.0542 GPRESSAVG: 76080 -78.8292 17.1278 27.9514 -60.8152 97.5562 -29.1182 -42.8355 -47.8325 14.598 TIMING: 76080 CPU: 199.744, 0.00255262/step Wall: 199.744, 0.00255262/step, 8.50873e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 76080 395.7545 1262.7110 1703.0447 63.8519 -250168.6473 27359.3272 86.0089 0.0000 20980.7178 -198317.2312 181.9557 -219297.9491 -198257.3819 181.7496 146.8589 180.5691 534039.2262 10.8566 11.1083 PRESSURE: 76120 -271.418 224.406 22.7753 1.49354 31.2235 -127.747 -78.8193 -71.2633 135.782 GPRESSURE: 76120 -247.398 189.703 36.1969 5.87659 94.4905 -103.45 -78.9941 -166.226 159.254 PRESSAVG: 76120 -30.1793 104.515 -2.335 -94.0329 38.1532 -36.2417 -99.1001 -11.2179 16.1622 GPRESSAVG: 76120 -33.4342 104.72 -4.3045 -99.8133 38.5827 -27.7466 -96.5535 -22.753 19.5658 TIMING: 76120 CPU: 199.846, 0.00255128/step Wall: 199.846, 0.00255128/step, 5.6695e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 76120 372.8394 1273.2938 1696.6418 58.5575 -249796.2969 26924.5271 86.8492 0.0000 21122.4235 -198261.1647 183.1846 -219383.5882 -198195.9479 181.8755 -34.8041 2.1154 534684.6002 8.0454 8.2381 PRESSURE: 76160 89.1883 205.896 74.6149 74.4418 101.694 148.579 -13.0461 206.264 165.616 GPRESSURE: 76160 167.844 173.88 61.8427 63.2711 133.072 124.608 -25.9355 229.906 172.187 PRESSAVG: 76160 -112.491 123.538 4.38644 -60.6805 67.6979 -90.7326 -100.634 -23.5536 108.009 GPRESSAVG: 76160 -108.679 119.416 4.042 -60.9398 66.458 -94.1842 -96.0092 -16.6286 105.829 TIMING: 76160 CPU: 199.949, 0.00257313/step Wall: 199.949, 0.00257313/step, 2.85903e-05 hours remaining, 206.406250 MB of memory in use. ENERGY: 76160 373.9561 1289.6568 1702.6975 69.7002 -249926.6506 27182.6380 88.0733 0.0000 20941.3020 -198278.6269 181.6138 -219219.9289 -198218.4192 181.6864 118.8326 157.7010 534153.2447 21.0718 21.2027 LDB: ============= START OF LOAD BALANCING ============== 203.487 LDB: ============== END OF LOAD BALANCING =============== 203.487 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.489 PRESSURE: 76200 -167.682 81.3674 -81.9267 89.4806 -229.746 6.31263 -156.097 48.5071 -5.0311 GPRESSURE: 76200 -177.026 157.387 -131.887 9.08034 -202.958 -38.5461 -190.166 47.1278 76.9251 PRESSAVG: 76200 -27.8809 105.272 51.5961 47.4832 -15.6514 41.9401 -33.5977 84.2337 5.72167 GPRESSAVG: 76200 -25.7774 104.333 53.172 52.8966 -15.4333 47.5429 -39.5008 83.6113 3.2979 TIMING: 76200 CPU: 200.053, 0.00260399/step Wall: 200.053, 0.00260399/step, 0 hours remaining, 208.710938 MB of memory in use. ENERGY: 76200 392.2208 1299.8982 1688.2015 67.1850 -249431.1530 26757.2509 82.5432 0.0000 20865.2306 -198278.6228 180.9541 -219143.8534 -198215.4231 181.4923 -134.1531 -101.0195 534887.5444 -12.6036 -12.6376 TCL: Setting parameter langevintemp to 186 TCL: Setting parameter langevinpistontemp to 186 TCL: Running for 600 steps PRESSURE: 76200 -167.062 85.7521 -83.4445 93.8653 -232.665 7.68323 -157.614 49.8778 -9.64756 GPRESSURE: 76200 -176.807 157.632 -131.754 9.32607 -203.525 -38.5143 -190.032 47.1597 76.9218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 76200 392.2208 1299.8982 1688.2015 67.1850 -249431.1525 26757.2509 82.5432 0.0000 20864.5945 -198279.2584 180.9486 -219143.8529 -198216.1140 180.9486 -136.4582 -101.1368 534887.5444 -136.4582 -101.1368 PRESSURE: 76240 -135.152 55.6467 5.22124 61.9596 -107.035 22.3753 -90.4108 76.1754 29.8342 GPRESSURE: 76240 -98.3519 61.1824 -33.6285 -18.3798 -100.195 53.3508 -84.976 43.8244 90.3102 PRESSAVG: 76240 -72.2848 27.925 -38.4601 44.1984 -61.3157 21.099 -110.1 73.9777 261.166 GPRESSAVG: 76240 -74.6995 26.3385 -37.8299 42.3235 -59.8921 17.6553 -115.439 73.8601 263.168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76240 CPU: 200.162, 0.00257639/step Wall: 200.162, 0.00257639/step, 0.000400771 hours remaining, 208.710938 MB of memory in use. ENERGY: 76240 401.5466 1253.3084 1691.7860 51.9927 -249665.1908 26923.9939 85.7221 0.0000 21031.6641 -198225.1770 182.3975 -219256.8411 -198158.3099 182.0852 -70.7841 -36.0789 534397.8781 42.5217 42.8588 LDB: ============= START OF LOAD BALANCING ============== 203.749 LDB: Largest compute 5788 load 0.017992 is 14.9% of average load 0.120528 LDB: Average compute 0.001341 is 1.1% of average load 0.120528 LDB: TIME 203.753 LOAD: AVG 0.120528 MAX 0.168057 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.711 MB LDB: TIME 203.753 LOAD: AVG 0.120528 MAX 0.168057 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 203.753 LOAD: AVG 0.120528 MAX 0.168057 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 203.755 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.76 PRESSURE: 76280 176.786 -49.1528 108.901 -17.0843 -48.8673 -83.9712 38.8981 -44.7626 76.7464 GPRESSURE: 76280 226.569 -7.73275 81.6776 -22.5282 -56.1436 -73.6748 79.1256 34.1494 143.819 PRESSAVG: 76280 79.3397 0.597409 21.2441 12.7039 -35.6733 9.32294 -68.9609 52.3433 -67.3551 GPRESSAVG: 76280 78.4317 -3.94129 17.2731 16.3918 -38.5439 9.13011 -65.5044 63.3054 -64.3807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76280 CPU: 200.276, 0.00283423/step Wall: 200.276, 0.00283423/step, 0.000409388 hours remaining, 208.054688 MB of memory in use. ENERGY: 76280 428.6058 1266.9941 1698.9178 66.5458 -249733.9847 27082.7998 87.3370 0.0000 20940.5950 -198162.1892 181.6077 -219102.7843 -198102.7310 181.5743 68.2216 104.7479 534250.3048 -7.8962 -8.1643 PRESSURE: 76320 -66.1086 -44.9343 -33.5874 62.5857 -32.8538 -67.1697 -67.8824 -28.1966 -140.719 GPRESSURE: 76320 3.5215 -6.16187 15.457 0.322127 37.4099 -159.355 -122.988 3.52255 -167.732 PRESSAVG: 76320 30.8263 -52.3342 30.2509 20.0369 -50.7686 -3.58513 -27.6625 29.5073 -10.1414 GPRESSAVG: 76320 31.2374 -39.6055 40.5983 5.1709 -52.7535 -7.38518 -31.251 31.8293 -8.00169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76320 CPU: 200.377, 0.00254265/step Wall: 200.377, 0.00254265/step, 0.000339021 hours remaining, 208.054688 MB of memory in use. ENERGY: 76320 410.0500 1278.0994 1694.8423 68.5447 -249623.9781 26934.1567 87.5265 0.0000 21064.9493 -198085.8092 182.6862 -219150.7585 -198024.6814 182.1162 -79.8939 -42.2667 534466.4172 -10.0279 -9.8393 PRESSURE: 76360 -15.328 -19.7679 95.5835 63.0622 -0.341334 107.013 63.2209 158.682 284.353 GPRESSURE: 76360 48.6539 -13.5193 115.798 61.5479 19.6766 177.144 36.828 59.1971 300.681 PRESSAVG: 76360 21.8009 -37.3999 57.8459 71.856 7.90282 -20.2348 28.5025 35.209 22.4433 GPRESSAVG: 76360 23.0697 -40.2102 44.5525 77.263 12.7684 -11.0611 33.0378 16.8771 15.1627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76360 CPU: 200.48, 0.00256055/step Wall: 200.48, 0.00256055/step, 0.000312956 hours remaining, 208.054688 MB of memory in use. ENERGY: 76360 398.1045 1243.7376 1693.3183 65.9886 -249804.0962 27205.4800 87.2332 0.0000 21009.2995 -198100.9345 182.2035 -219110.2341 -198039.0974 182.4740 89.5612 123.0038 533870.7184 17.3823 17.0003 PRESSURE: 76400 -313.664 175.139 59.221 146.181 -179.074 -6.7932 38.3907 6.32394 -99.6639 GPRESSURE: 76400 -227.482 237.325 -11.1928 126.76 -161.71 13.136 57.4263 -8.85212 -95.9498 PRESSAVG: 76400 -84.1513 57.3803 62.0912 78.0413 -107.287 -1.10275 32.7838 31.8298 160.77 GPRESSAVG: 76400 -91.4506 51.6987 73.5929 81.5107 -106.915 -3.69617 29.9614 38.8199 168.034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76400 CPU: 200.582, 0.00256242/step Wall: 200.582, 0.00256242/step, 0.000284713 hours remaining, 208.054688 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: 76400 397.9248 1259.9274 1689.5799 63.3363 -249284.1863 26641.9712 83.9109 0.0000 21089.4094 -198058.1263 182.8983 -219147.5357 -197992.2247 182.2353 -197.4674 -161.7139 534465.8077 -10.2225 -10.1105 PRESSURE: 76440 -168.624 76.3563 4.03851 18.4555 -40.6197 156.636 27.5967 148.699 -35.8647 GPRESSURE: 76440 -95.7615 53.6914 -100.458 59.5098 -32.3643 150.077 104.11 95.838 -15.0512 PRESSAVG: 76440 -34.0896 20.3498 44.2739 -18.8367 96.3568 102.623 45.315 100.881 -9.36418 GPRESSAVG: 76440 -28.4819 23.0586 39.3017 -14.5597 93.9519 101.972 47.1421 99.7811 -12.884 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76440 CPU: 200.685, 0.00256166/step Wall: 200.685, 0.00256165/step, 0.000256165 hours remaining, 208.054688 MB of memory in use. ENERGY: 76440 390.7234 1255.7471 1709.8850 62.3020 -249334.9548 26839.5129 79.6791 0.0000 20972.7951 -198024.3103 181.8870 -218997.1053 -197962.0082 182.7480 -81.7026 -47.7257 534771.5480 17.6343 17.5287 PRESSURE: 76480 203.133 -196.326 116.429 -244.499 -242.992 -94.3427 143.118 -106.184 119.637 GPRESSURE: 76480 235.546 -148.494 84.6939 -267.181 -195.74 -0.593014 174.749 -81.8435 148.676 PRESSAVG: 76480 146.439 21.6052 19.1583 -33.147 -134.983 66.6647 36.5521 58.5558 -39.5953 GPRESSAVG: 76480 148.027 18.9287 13.6627 -38.0412 -133.409 65.4749 45.5078 64.9226 -42.9134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76480 CPU: 200.787, 0.00255457/step Wall: 200.787, 0.00255457/step, 0.000227073 hours remaining, 208.054688 MB of memory in use. ENERGY: 76480 419.0874 1233.4529 1677.4933 60.0536 -249461.4907 26987.1569 82.1152 0.0000 21025.3620 -197976.7695 182.3428 -219002.1315 -197916.6137 182.2204 26.5927 62.8273 534594.3750 -9.3796 -9.4317 PRESSURE: 76520 17.9018 128.845 -87.6603 39.6031 15.8063 28.5891 -58.8611 -0.0345271 12.2492 GPRESSURE: 76520 48.0902 121.237 -125.726 -24.542 53.7004 31.172 -0.083175 -53.1137 47.9815 PRESSAVG: 76520 66.5335 -82.0239 37.1846 -143.758 -82.2203 80.4571 64.7383 60.0887 77.7818 GPRESSAVG: 76520 70.8181 -84.8677 38.5154 -139.402 -89.901 80.7117 55.2826 57.6422 81.2624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76520 CPU: 200.889, 0.00255701/step Wall: 200.889, 0.00255701/step, 0.000198878 hours remaining, 208.054688 MB of memory in use. ENERGY: 76520 405.0871 1281.0326 1697.9901 67.9079 -249626.4542 26996.1067 81.5699 0.0000 21132.7818 -197963.9782 183.2744 -219096.7600 -197900.1968 182.6140 15.3191 49.9240 534505.2870 20.6983 20.7265 PRESSURE: 76560 -51.0595 -84.3541 46.5809 -213.194 85.589 105.521 10.0498 84.1075 -91.2033 GPRESSURE: 76560 -12.9505 -57.5735 -45.5769 -229.158 142.636 101.704 82.3098 53.086 -77.2608 PRESSAVG: 76560 -40.3349 -10.1375 -29.3865 -126.142 -19.5525 7.39996 -28.9478 -20.5871 -22.6061 GPRESSAVG: 76560 -44.8794 -10.535 -26.8034 -125.706 -13.9113 5.36702 -26.667 -25.0054 -23.669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76560 CPU: 200.991, 0.00255223/step Wall: 200.991, 0.00255223/step, 0.000170149 hours remaining, 208.054688 MB of memory in use. ENERGY: 76560 407.3753 1253.1736 1695.9529 67.9889 -249568.8001 27040.2147 84.4216 0.0000 21074.5574 -197945.1157 182.7695 -219019.6731 -197884.1230 182.6577 -18.8913 17.4747 533890.6250 -27.4979 -27.4866 PRESSURE: 76600 -230.187 -47.6066 35.0101 -216.945 -47.4434 -11.5458 -11.3194 6.82014 -184.243 GPRESSURE: 76600 -204.948 -59.3318 14.9892 -169.626 -0.373329 -66.0526 -24.6677 82.1287 -147.689 PRESSAVG: 76600 -73.0276 -9.68572 31.6722 -159.558 86.5822 19.5537 -22.2804 25.4156 45.1092 GPRESSAVG: 76600 -74.7612 -4.65127 34.0881 -158.63 88.4915 16.1906 -28.6394 32.7679 45.4602 TIMING: 76600 CPU: 201.094, 0.00255636/step Wall: 201.094, 0.00255636/step, 0.00014202 hours remaining, 208.054688 MB of memory in use. ENERGY: 76600 420.5983 1242.0356 1688.4257 63.4492 -249420.4595 26756.8729 84.9039 0.0000 21242.0593 -197922.1145 184.2222 -219164.1738 -197860.6049 182.8508 -153.9577 -117.6700 534560.5568 19.5546 19.7302 PRESSURE: 76640 15.8868 -4.38091 -86.3134 -86.9898 108.83 -12.816 -131.705 35.6955 143.593 GPRESSURE: 76640 44.8294 -27.3542 -90.5302 -63.5214 149.933 -15.5259 -158.68 34.2658 166.895 PRESSAVG: 76640 -114.355 12.3423 66.1935 -129.996 -17.7854 -119.92 17.9047 -76.5341 64.4229 GPRESSAVG: 76640 -112.259 8.93117 68.3744 -132.627 -18.3016 -118.738 11.9295 -79.2511 61.9164 TIMING: 76640 CPU: 201.195, 0.00254755/step Wall: 201.195, 0.00254755/step, 0.000113224 hours remaining, 208.054688 MB of memory in use. ENERGY: 76640 399.8124 1246.7396 1695.5353 68.4924 -249591.1401 27104.0274 77.9028 0.0000 21098.9589 -197899.6713 182.9811 -218998.6303 -197836.6859 183.0392 89.4367 120.5523 534189.0526 -22.5725 -22.8815 PRESSURE: 76680 -106.609 -39.984 18.5776 1.11269 2.91752 56.4282 6.55928 103.115 56.6387 GPRESSURE: 76680 -74.7324 -81.0334 -31.0835 105.144 26.0385 40.355 87.5342 27.5591 99.3674 PRESSAVG: 76680 36.9553 -30.621 -57.2473 -33.9463 -34.4301 36.5532 -67.9842 78.1167 93.018 GPRESSAVG: 76680 38.3792 -20.704 -59.8986 -40.1832 -40.884 36.2026 -62.3816 69.1874 97.5257 TIMING: 76680 CPU: 201.298, 0.00256124/step Wall: 201.298, 0.00256124/step, 8.53746e-05 hours remaining, 208.054688 MB of memory in use. ENERGY: 76680 428.2335 1255.5923 1696.3988 73.3379 -249607.2682 27013.6447 76.9400 0.0000 21173.1521 -197889.9689 183.6246 -219063.1209 -197824.7645 183.0187 -15.6841 16.8912 534207.3585 31.8477 31.6736 PRESSURE: 76720 18.3517 -47.9841 35.8709 -34.9016 -62.9636 -77.5029 -7.37185 4.97556 69.3253 GPRESSURE: 76720 62.4637 -71.8889 32.1333 -63.7463 -19.0651 -51.6687 -16.2716 -18.3215 94.0863 PRESSAVG: 76720 -46.1727 -23.0203 21.4915 8.7653 -39.9929 -17.6982 -12.6532 39.0297 11.4402 GPRESSAVG: 76720 -45.5583 -23.2035 28.7251 12.7673 -41.0117 -9.6043 -3.61658 40.337 11.5271 TIMING: 76720 CPU: 201.4, 0.00255624/step Wall: 201.4, 0.00255624/step, 5.68054e-05 hours remaining, 208.054688 MB of memory in use. ENERGY: 76720 452.9546 1241.7797 1718.8394 67.7118 -249452.1627 26936.9823 81.8207 0.0000 21075.8886 -197876.1856 182.7810 -218952.0741 -197810.8433 182.8985 8.2378 45.8283 534411.9243 -24.9085 -25.0143 PRESSURE: 76760 -117.54 57.9457 79.4685 14.8334 -23.0613 101.667 2.84864 237.72 88.0412 GPRESSURE: 76760 -93.1877 117.284 133.665 -0.610978 41.7145 71.982 -19.5273 310.596 112.638 PRESSAVG: 76760 66.7907 15.2433 31.0436 -5.00097 -32.6874 50.9804 -31.8482 169.46 -19.3677 GPRESSAVG: 76760 62.2931 13.5107 17.8867 -2.6802 -29.4067 48.8974 -27.3799 166.903 -19.0373 TIMING: 76760 CPU: 201.502, 0.00254225/step Wall: 201.502, 0.00254225/step, 2.82472e-05 hours remaining, 208.054688 MB of memory in use. ENERGY: 76760 408.7180 1265.9140 1700.0424 61.3082 -249501.8427 26950.9243 81.1360 0.0000 21090.8304 -197942.9694 182.9106 -219033.7998 -197881.7310 183.1002 -17.5199 20.3884 535147.1486 4.9119 4.6164 PRESSURE: 76800 143.875 87.2759 33.4497 72.6255 -35.7463 222.869 -5.00551 284.038 -74.1905 GPRESSURE: 76800 191.458 99.9212 21.3074 -20.4137 -15.9718 236.979 -23.5867 235.274 -30.3015 PRESSAVG: 76800 -76.6819 69.1353 103.419 22.5045 44.5128 93.3888 36.6199 191.421 -42.3295 GPRESSAVG: 76800 -73.5542 71.9353 111.588 12.9149 41.6106 91.101 27.5993 190.461 -42.0316 TIMING: 76800 CPU: 201.603, 0.00254033/step Wall: 201.603, 0.00254033/step, 0 hours remaining, 208.054688 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: 76800 421.1189 1260.4442 1705.5048 69.0697 -249808.8915 27204.5215 88.6919 0.0000 21104.4349 -197955.1055 183.0286 -219059.5404 -197884.8769 182.7915 11.3126 48.3948 534701.4634 -24.8328 -24.6584 TCL: Setting parameter langevintemp to 187 TCL: Setting parameter langevinpistontemp to 187 TCL: Running for 600 steps PRESSURE: 76800 146.271 84.2612 33.5416 69.6107 -35.6654 221.183 -4.91325 282.352 -73.4724 GPRESSURE: 76800 192.698 99.6175 21.5375 -20.7175 -15.4042 236.823 -23.3562 235.118 -30.0943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76800 421.1189 1260.4442 1705.5048 69.0697 -249808.8928 27204.5214 88.6919 0.0000 21103.8013 -197955.7405 183.0231 -219059.5417 -197893.3736 183.0231 12.3776 49.0666 534701.4634 12.3776 49.0666 PRESSURE: 76840 -345.191 -11.8878 103.087 48.1296 -314.612 -60.7464 117.137 -113.882 -239.639 GPRESSURE: 76840 -349.772 24.455 82.9238 -7.0492 -263.02 -32.1127 95.6053 -117.731 -180.758 PRESSAVG: 76840 62.7626 6.93472 53.3038 35.5787 -26.2775 79.3076 40.514 85.4663 9.53038 GPRESSAVG: 76840 56.8387 -1.98509 47.4427 48.0127 -19.9798 85.197 37.8456 90.85 9.37647 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76840 CPU: 201.711, 0.00255321/step Wall: 201.711, 0.00255321/step, 0.000397166 hours remaining, 208.054688 MB of memory in use. ENERGY: 76840 437.5633 1262.8921 1720.5871 70.4569 -249163.9230 26611.6941 82.3845 0.0000 21075.9921 -197902.3530 182.7819 -218978.3450 -197839.0118 182.9182 -299.8140 -264.5170 534896.9797 15.3385 15.4118 PRESSURE: 76880 30.8124 -19.2566 46.306 70.0789 -33.5498 -10.8702 106.221 -87.9518 -91.6151 GPRESSURE: 76880 96.226 -35.8143 4.85684 107.35 53.6627 32.3428 73.3271 -116.931 -142.415 PRESSAVG: 76880 49.1893 -33.9716 -7.11844 37.961 -69.5594 5.80368 37.7165 -66.1867 -92.3443 GPRESSAVG: 76880 55.2188 -33.3613 -8.404 34.2132 -72.423 2.64653 36.6902 -70.0802 -96.4596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76880 CPU: 201.813, 0.0025559/step Wall: 201.813, 0.0025559/step, 0.000369185 hours remaining, 208.054688 MB of memory in use. ENERGY: 76880 430.9756 1248.0441 1718.0762 63.8221 -249508.2850 26952.6565 78.1586 0.0000 21116.4200 -197900.1318 183.1325 -219016.5518 -197830.3869 182.7501 -31.4508 2.4912 534392.6938 -37.5715 -37.8880 PRESSURE: 76920 -19.0717 -81.1902 75.8198 -4.50686 -96.95 66.868 48.1113 32.1532 46.5782 GPRESSURE: 76920 -28.3515 -54.7761 13.4738 -8.40523 -37.6943 101.987 132.161 -10.8167 105.329 PRESSAVG: 76920 95.7065 56.0574 -3.22403 143.28 -0.903815 26.6428 19.1313 -37.5363 -18.638 GPRESSAVG: 76920 95.003 58.9181 -0.247023 146.379 -2.44135 23.0898 26.3679 -39.7747 -16.6337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76920 CPU: 201.916, 0.00255374/step Wall: 201.916, 0.00255374/step, 0.000340498 hours remaining, 208.054688 MB of memory in use. ENERGY: 76920 402.2590 1283.2260 1716.5755 62.4618 -249436.4757 26932.4532 82.2787 0.0000 21052.6984 -197904.5233 182.5799 -218957.2216 -197840.0799 183.3899 -23.1478 13.0945 534205.2268 25.3883 25.3093 PRESSURE: 76960 102.517 36.4988 80.9945 26.6724 6.71462 -137.634 0.554391 -68.9461 -96.2857 GPRESSURE: 76960 153.63 95.7215 69.9986 -45.4592 40.6364 -90.9207 -10.8442 -111.677 -72.8769 PRESSAVG: 76960 -41.7745 -11.185 39.815 41.0391 28.9998 -40.4709 -27.499 -23.7783 -44.1319 GPRESSAVG: 76960 -41.2965 -16.1702 35.9951 41.5683 31.0625 -46.3743 -22.5732 -11.9424 -45.3046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76960 CPU: 202.018, 0.00256495/step Wall: 202.018, 0.00256495/step, 0.000313493 hours remaining, 208.054688 MB of memory in use. ENERGY: 76960 410.3429 1280.8756 1699.6176 71.3389 -249728.2164 27066.2851 88.7783 0.0000 21199.5962 -197911.3818 183.8539 -219110.9780 -197847.2027 183.0562 4.3152 40.4630 534240.1097 -18.9688 -18.5128 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77000 -213.665 37.0203 -124.108 -23.8254 -280.336 -0.871239 -103.517 128.511 -183.903 GPRESSURE: 77000 -152.727 41.6792 -106.821 -43.3834 -278.889 21.2221 -90.903 144.218 -140.294 PRESSAVG: 77000 -16.7906 11.7764 -42.623 -31.347 -13.3351 -72.1526 -72.9609 39.1388 -35.0978 GPRESSAVG: 77000 -13.3008 21.8318 -35.9234 -30.9451 -14.4411 -69.2219 -80.1305 36.9449 -36.6724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77000 CPU: 202.156, 0.00345481/step Wall: 202.156, 0.0034548/step, 0.000383867 hours remaining, 208.179688 MB of memory in use. ENERGY: 77000 392.3347 1239.7842 1716.7341 61.8880 -249120.8039 26608.7688 89.0483 0.0000 21121.7261 -197890.5197 183.1786 -219012.2458 -197830.9381 182.8454 -225.9681 -190.6366 534984.6098 -21.7412 -21.4714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 PRESSURE: 77040 -308.797 -4.24111 21.2256 -70.5491 69.5407 -112.759 58.1961 -29.4306 75.1687 GPRESSURE: 77040 -231.512 -21.015 1.39556 -60.1756 100.014 -96.0905 80.8484 -61.9629 66.8682 PRESSAVG: 77040 -68.3507 83.0836 -21.0648 17.2618 18.717 -44.4088 1.16416 70.4396 12.2392 GPRESSAVG: 77040 -70.4794 76.1056 -20.4317 17.1482 20.2457 -38.0729 -1.29173 66.2129 12.8025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77040 CPU: 202.261, 0.00262046/step Wall: 202.261, 0.00262046/step, 0.000262046 hours remaining, 208.179688 MB of memory in use. ENERGY: 77040 419.5151 1257.0838 1689.4326 62.3739 -249387.5236 26797.6114 84.8400 0.0000 21220.4964 -197856.1704 184.0351 -219076.6668 -197790.3423 183.0770 -54.6960 -21.5434 534288.2752 -12.4648 -12.4771 PRESSURE: 77080 96.4569 149.219 188.632 144.701 270.713 73.6178 267.694 110.137 133.297 GPRESSURE: 77080 123.44 92.2042 181.124 165.573 267.62 142 217.558 87.2631 209.632 PRESSAVG: 77080 -112.369 31.6324 -47.4702 -3.73741 86.9743 -43.4977 6.85159 12.0493 126.138 GPRESSAVG: 77080 -114.955 32.8268 -50.3261 -7.82266 89.5017 -43.1243 3.02707 12.7345 126.648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77080 CPU: 202.363, 0.00255113/step Wall: 202.363, 0.00255113/step, 0.000226767 hours remaining, 208.179688 MB of memory in use. ENERGY: 77080 410.7176 1244.6188 1706.3426 64.7503 -249590.0212 27114.9111 79.5524 0.0000 21139.9350 -197829.1934 183.3365 -218969.1284 -197766.6223 183.2474 166.8223 200.2307 534105.1983 33.5809 33.7313 PRESSURE: 77120 -137.926 -41.8028 50.0804 -22.4947 52.0382 89.5151 181.687 87.1828 -49.2183 GPRESSURE: 77120 -72.8303 -67.9534 67.1881 22.5221 77.8237 82.3258 158.124 44.499 -32.7598 PRESSAVG: 77120 -28.3278 54.6289 124.674 58.6115 87.9115 89.1347 239.526 102.374 -24.8349 GPRESSAVG: 77120 -26.9129 52.8596 122.036 54.2104 84.8066 85.7235 245.059 102.289 -23.7463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77120 CPU: 202.465, 0.00254391/step Wall: 202.465, 0.00254391/step, 0.00019786 hours remaining, 208.179688 MB of memory in use. ENERGY: 77120 418.3999 1253.9977 1690.4186 65.7426 -249394.1500 26938.7014 78.3654 0.0000 21134.1870 -197814.3373 183.2866 -218948.5243 -197751.6733 183.2947 -45.0354 -9.2554 534422.3309 11.5829 11.3825 PRESSURE: 77160 -325.062 17.0295 193.379 79.5478 -48.582 152.345 311.832 103.887 -127.015 GPRESSURE: 77160 -286.906 -48.4078 201.312 111.007 -30.2101 192.846 269.349 163.725 -70.3219 PRESSAVG: 77160 -53.9945 41.6249 64.0785 81.1436 20.0587 68.9364 196.33 45.3998 26.3993 GPRESSAVG: 77160 -48.131 46.968 66.3235 79.7311 17.1511 78.0153 195.892 44.5254 23.4115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77160 CPU: 202.567, 0.00255539/step Wall: 202.567, 0.00255539/step, 0.000170359 hours remaining, 208.179688 MB of memory in use. ENERGY: 77160 404.5672 1251.8517 1701.6058 75.1401 -249008.4630 26665.3628 77.5078 0.0000 21049.4892 -197782.9383 182.5521 -218832.4274 -197722.8573 183.1226 -166.8862 -129.1459 534884.6458 -2.5122 -2.5228 PRESSURE: 77200 75.5526 124.774 87.3947 168.058 -18.5994 -27.7247 138.111 -64.1123 399.886 GPRESSURE: 77200 119.657 69.8118 70.6016 196.427 69.0001 4.41669 182.676 -119.618 382.73 PRESSAVG: 77200 -55.213 75.5008 4.2071 120.941 17.2501 65.9696 97.2589 17.9389 -4.56402 GPRESSAVG: 77200 -61.7474 63.7698 11.538 129.373 19.1472 58.1964 96.0497 19.0495 1.06903 TIMING: 77200 CPU: 202.669, 0.00255441/step Wall: 202.669, 0.00255441/step, 0.000141912 hours remaining, 208.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77200 408.5892 1253.8882 1693.5153 64.3240 -249599.9893 27191.7791 86.4859 0.0000 21196.6152 -197704.7924 183.8280 -218901.4076 -197641.2861 182.5781 152.2796 190.4624 533909.9426 -14.1756 -13.8437 PRESSURE: 77240 58.3838 -60.328 35.1446 1.17023 11.2037 92.0995 -6.92381 65.6349 -97.8645 GPRESSURE: 77240 25.4872 -69.983 19.6228 78.9222 53.0208 77.0672 -27.5399 57.4727 -3.94154 PRESSAVG: 77240 -32.0792 -3.7349 52.9298 41.2598 -101.644 33.9113 60.431 3.7861 118.509 GPRESSAVG: 77240 -35.6031 10.9838 52.3653 37.503 -98.9672 31.3827 55.6839 0.29735 118.799 TIMING: 77240 CPU: 202.772, 0.00256075/step Wall: 202.772, 0.00256075/step, 0.000113811 hours remaining, 208.179688 MB of memory in use. ENERGY: 77240 424.7588 1298.4558 1693.2551 60.2510 -249340.6882 26971.3074 92.1863 0.0000 21049.3233 -197751.1505 182.5506 -218800.4738 -197692.8038 183.2147 -9.4257 24.8555 534470.5798 -5.0712 -5.2571 PRESSURE: 77280 293.666 125.996 48.9631 219.571 131.35 59.8823 4.0037 74.5946 158.836 GPRESSURE: 77280 339.008 119.888 -51.6606 186.998 145.215 26.21 6.54868 165.228 208.346 PRESSAVG: 77280 3.027 58.0689 46.8231 145.119 -91.8316 93.4463 -5.47433 90.126 80.5516 GPRESSAVG: 77280 4.19399 51.6441 43.7244 145.602 -93.8711 94.6908 -2.07067 94.7136 80.6707 TIMING: 77280 CPU: 202.875, 0.00256605/step Wall: 202.875, 0.00256605/step, 8.5535e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 77280 418.8732 1235.1400 1693.9377 64.8405 -249696.7483 27183.4189 84.5374 0.0000 21274.0462 -197741.9543 184.4996 -219016.0005 -197677.0133 183.6674 194.6172 230.8563 533614.7678 -2.7510 -3.0021 PRESSURE: 77320 -223.039 -60.4294 -2.03502 -67.9591 110.05 165.936 1.44696 244.736 30.0198 GPRESSURE: 77320 -168.338 -30.1989 -11.4634 -53.0419 124.033 65.8313 54.5134 231.533 66.9717 PRESSAVG: 77320 10.3111 14.9032 -17.71 59.6344 43.3557 -81.6129 -33.0416 -39.8465 0.45102 GPRESSAVG: 77320 11.7854 13.3142 -27.4795 61.5984 41.056 -79.9851 -28.7733 -40.8343 0.889044 TIMING: 77320 CPU: 202.977, 0.00255734/step Wall: 202.977, 0.00255734/step, 5.68298e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 77320 400.2836 1213.3834 1715.1242 67.6385 -249242.3205 26771.1139 88.6578 0.0000 21260.2482 -197725.8709 184.3799 -218986.1191 -197659.4833 183.5146 -27.6565 7.5554 534524.9092 18.0393 17.9102 PRESSURE: 77360 -157.837 -12.5511 -18.0271 2.21856 -27.5403 -139.529 6.97722 -35.7675 -214.516 GPRESSURE: 77360 -115.801 55.6414 -51.7051 42.7741 0.401409 -192.04 11.4 16.916 -184.241 PRESSAVG: 77360 -109.314 72.3265 -80.2948 70.4651 -30.3892 20.4073 -73.4106 124.692 87.3084 GPRESSAVG: 77360 -106.26 79.4747 -80.2083 69.4769 -29.9394 15.4964 -73.9116 122.975 86.0069 TIMING: 77360 CPU: 203.079, 0.00255237/step Wall: 203.079, 0.00255237/step, 2.83597e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 77360 404.7829 1260.5630 1699.5561 70.4737 -249081.5958 26708.6967 93.6241 0.0000 21157.3060 -197686.5934 183.4871 -218843.8994 -197623.1762 183.3217 -133.2978 -99.8803 534818.7947 -17.4648 -16.7309 PRESSURE: 77400 -23.1444 59.1382 68.1548 85.6932 177.458 94.2115 96.5538 112.454 25.1351 GPRESSURE: 77400 4.84941 57.6583 50.9089 79.6059 176.77 89.6309 64.3871 40.8709 92.044 PRESSAVG: 77400 72.8943 43.4408 -14.4836 69.1414 48.0653 -40.8046 18.9503 19.4863 -67.0856 GPRESSAVG: 77400 74.1603 44.5549 -12.183 70.4166 50.857 -35.7771 21.5723 9.48233 -71.4902 TIMING: 77400 CPU: 203.181, 0.00255813/step Wall: 203.181, 0.00255813/step, 0 hours remaining, 208.179688 MB of memory in use. ENERGY: 77400 414.0939 1264.3114 1714.1108 69.8142 -249497.3439 27037.1358 92.2082 0.0000 21208.2852 -197697.3844 183.9292 -218905.6696 -197638.8117 183.1899 59.8162 91.2211 534241.2424 17.9580 17.8424 TCL: Setting parameter langevintemp to 188 TCL: Setting parameter langevinpistontemp to 188 TCL: Running for 600 steps PRESSURE: 77400 -25.2599 59.8799 68.0937 86.4351 175.763 94.0784 96.4924 112.321 22.3403 GPRESSURE: 77400 4.40607 57.4769 50.5892 79.4248 176.146 89.4455 64.0672 40.6857 91.7715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 77400 414.0939 1264.3114 1714.1108 69.8142 -249497.3433 27037.1358 92.2082 0.0000 21207.6358 -197698.0332 183.9236 -218905.6690 -197634.1258 183.9236 57.6143 90.7745 534241.2424 57.6143 90.7745 PRESSURE: 77440 -353.21 135.437 6.27132 52.8021 -89.6856 45.9367 -12.6571 43.1307 -290.248 GPRESSURE: 77440 -326.671 181.724 14.0349 -24.9435 -108.645 110.948 -31.4417 24.9967 -202.197 PRESSAVG: 77440 -145.429 96.9144 -47.5139 67.7376 57.6053 13.0976 -39.6107 12.7376 55.2272 GPRESSAVG: 77440 -148.405 95.0165 -40.4432 58.8914 53.3629 15.0589 -46.8386 16.7816 61.7197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77440 CPU: 203.29, 0.00257014/step Wall: 203.29, 0.00257014/step, 0.0003998 hours remaining, 208.179688 MB of memory in use. ENERGY: 77440 447.6669 1260.9062 1720.4061 63.9813 -249097.4290 26677.1464 89.5828 0.0000 21144.1984 -197693.5409 183.3735 -218837.7393 -197625.4724 183.6649 -244.3814 -212.5042 534614.0821 -10.8655 -11.1075 PRESSURE: 77480 -151.868 -51.744 55.0558 -173.49 -87.1139 13.4674 24.4625 5.82173 -93.4029 GPRESSURE: 77480 -108.991 -80.2361 114.918 -189.218 -47.8921 21.0434 -25.5688 6.94176 -73.1459 PRESSAVG: 77480 -114.457 45.9686 77.503 -55.5312 85.3875 39.3674 55.702 37.3513 21.2049 GPRESSAVG: 77480 -117.788 45.3476 69.0275 -50.3698 90.8145 35.7169 59.8933 40.1937 19.8164 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77480 CPU: 203.392, 0.00256661/step Wall: 203.392, 0.00256661/step, 0.000370732 hours remaining, 208.179688 MB of memory in use. ENERGY: 77480 410.6791 1235.0070 1686.7394 71.4815 -249187.3162 26813.0303 81.3354 0.0000 21230.7736 -197658.2698 184.1243 -218889.0434 -197588.9961 183.6155 -110.7950 -76.6763 533866.8562 -2.6216 -2.3857 PRESSURE: 77520 -64.6491 -72.6509 -48.6266 -208.193 -239.328 66.0003 -61.7211 49.3444 -181.738 GPRESSURE: 77520 -32.7484 -55.4913 -66.2989 -243.898 -201.679 73.2884 -86.8728 107.345 -156.074 PRESSAVG: 77520 -36.8815 -43.3468 -17.4715 -169.329 51.48 40.5736 -35.0027 20.0035 -68.0242 GPRESSAVG: 77520 -31.5324 -42.1167 -14.975 -169.303 49.0043 34.5987 -31.6359 19.8831 -71.5503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77520 CPU: 203.495, 0.00256013/step Wall: 203.495, 0.00256013/step, 0.000341351 hours remaining, 208.179688 MB of memory in use. ENERGY: 77520 411.4452 1266.4623 1702.1692 65.2828 -248991.1376 26571.3931 84.2159 0.0000 21252.2044 -197637.9647 184.3101 -218890.1690 -197575.9052 183.6049 -161.9050 -130.1671 534056.0874 -17.8086 -18.0261 PRESSURE: 77560 28.641 40.8943 82.6588 -128.981 70.5519 23.583 87.6231 19.0995 121.579 GPRESSURE: 77560 45.61 84.7796 25.8701 -188.242 119.923 -16.9858 99.9885 40.4693 173.55 PRESSAVG: 77560 -21.4246 -80.111 71.1562 -235.046 -9.01523 8.68673 66.4814 -4.04635 128.146 GPRESSAVG: 77560 -24.7649 -80.9286 76.3743 -237.202 -9.67749 14.8936 62.0412 -2.92193 131.752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77560 CPU: 203.597, 0.00255955/step Wall: 203.597, 0.00255955/step, 0.000312834 hours remaining, 208.179688 MB of memory in use. ENERGY: 77560 432.5959 1249.3984 1691.4481 68.1858 -249439.9625 27050.6404 84.1017 0.0000 21318.3770 -197545.2152 184.8840 -218863.5922 -197480.2600 183.9640 73.5907 113.0279 533521.1799 32.5686 32.4366 PRESSURE: 77600 -296.583 40.5285 -110.331 -128.816 -284.484 73.9933 -63.1835 96.4075 -185.417 GPRESSURE: 77600 -294.372 -34.6712 -112.443 -82.3353 -246.909 49.4627 -4.59393 74.9429 -115.825 PRESSAVG: 77600 -63.7118 42.5392 -73.0223 -136.357 -46.0656 15.0878 -47.7105 29.2196 60.8831 GPRESSAVG: 77600 -62.7342 32.0753 -83.6978 -131.694 -45.0675 11.461 -41.0813 37.6629 58.9051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77600 CPU: 203.699, 0.00255101/step Wall: 203.699, 0.00255102/step, 0.000283446 hours remaining, 208.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77600 422.2136 1251.8008 1703.1098 62.1891 -248783.4780 26589.0825 84.7138 0.0000 21062.1236 -197608.2448 182.6617 -218670.3684 -197543.4408 184.5969 -255.4947 -219.0352 535372.0009 -16.2981 -16.2989 PRESSURE: 77640 -78.2964 18.084 -67.9808 -49.1233 -117.054 -184.152 -15.6223 -153.019 116.556 GPRESSURE: 77640 -29.2106 -10.1463 -86.3305 -1.3004 -76.1778 -160.119 54.5791 -130.075 146.793 PRESSAVG: 77640 28.6388 6.35308 -24.4433 -115.382 -92.9338 -54.5443 32.4695 -31.91 124.973 GPRESSAVG: 77640 33.7599 12.802 -15.8085 -115.981 -98.8947 -48.1396 27.4963 -40.1474 126.799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77640 CPU: 203.802, 0.00257006/step Wall: 203.802, 0.00257006/step, 0.000257006 hours remaining, 208.179688 MB of memory in use. ENERGY: 77640 444.3371 1239.9348 1708.1955 70.7276 -249396.0062 27020.3528 88.2391 0.0000 21229.5851 -197594.6343 184.1140 -218824.2194 -197534.5356 184.2401 -26.2649 13.8014 534264.9585 20.2260 20.5546 PRESSURE: 77680 -25.5969 -80.3624 -67.9495 -23.5459 -176.064 132.213 -7.35853 101.344 -245.491 GPRESSURE: 77680 36.255 -111.012 -72.0056 -21.9712 -141.102 106.135 31.5354 107.398 -223.523 PRESSAVG: 77680 -62.4129 -9.25543 -98.9769 -9.69579 5.42927 12.9408 -47.0386 24.6232 48.0172 GPRESSAVG: 77680 -67.6886 -13.2274 -106.67 -6.41861 9.27915 10.252 -44.1089 24.0466 48.3812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77680 CPU: 203.904, 0.00254668/step Wall: 203.904, 0.00254668/step, 0.000226372 hours remaining, 208.179688 MB of memory in use. ENERGY: 77680 421.7815 1273.7388 1697.6330 65.8680 -249073.8068 26805.6351 93.6459 0.0000 21184.6065 -197530.8982 183.7239 -218715.5047 -197473.9726 183.9296 -149.0507 -109.4566 533981.4700 -2.9888 -3.3428 PRESSURE: 77720 140.639 179.749 -135.029 194.208 174.473 68.1276 -122.306 27.5767 -14.7246 GPRESSURE: 77720 181.347 176.114 -156.077 123.878 197.439 98.4592 -132.963 -25.8593 40.4852 PRESSAVG: 77720 107.713 -60.8462 -42.2719 -4.81999 -55.0214 19.3775 9.01214 -20.2444 4.00386 GPRESSAVG: 77720 111.01 -60.3534 -32.5072 -5.01077 -56.0241 11.1017 7.3121 -11.8695 2.28141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77720 CPU: 204.006, 0.00255154/step Wall: 204.006, 0.00255154/step, 0.000198453 hours remaining, 208.179688 MB of memory in use. ENERGY: 77720 406.4796 1261.4869 1701.8750 67.3779 -249158.0263 27023.0039 96.0401 0.0000 21120.6238 -197481.1391 183.1690 -218601.7629 -197414.2574 183.6506 100.1292 139.7571 533551.8668 18.8986 19.0891 PRESSURE: 77760 -251.445 -56.8858 -19.2613 -39.7562 -48.665 -66.3414 40.849 -126.215 -22.5797 GPRESSURE: 77760 -203.77 -96.3923 -30.5626 -24.9055 -39.3601 -22.7024 129.635 -181.12 32.2572 PRESSAVG: 77760 -74.0688 83.2911 -23.0983 87.2527 47.8751 82.8777 11.0886 37.1236 78.6499 GPRESSAVG: 77760 -77.6469 83.0884 -24.7849 89.1754 57.746 88.5342 14.6714 35.2981 71.1682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77760 CPU: 204.108, 0.00254483/step Wall: 204.108, 0.00254483/step, 0.000169655 hours remaining, 208.179688 MB of memory in use. ENERGY: 77760 428.1938 1294.4504 1694.7842 65.9647 -248913.7804 26727.1498 92.4952 0.0000 21160.8440 -197449.8983 183.5178 -218610.7423 -197385.6551 183.7767 -107.5634 -70.2909 533940.9261 17.4854 17.0891 PRESSURE: 77800 -83.9485 -5.65244 32.4083 19.2252 -31.4456 121.806 81.3208 73.8604 -6.542 GPRESSURE: 77800 -60.0579 -4.61963 22.9637 63.908 -65.3637 75.9024 3.06976 64.3743 100.005 PRESSAVG: 77800 -6.79109 -5.83771 -70.1538 19.6067 15.8005 40.6124 -11.5898 -26.5587 54.3243 GPRESSAVG: 77800 -7.03549 -1.79878 -71.995 19.4941 7.23538 37.1869 -19.2212 -24.1339 63.3388 TIMING: 77800 CPU: 204.21, 0.00256007/step Wall: 204.21, 0.00256007/step, 0.000142226 hours remaining, 208.179688 MB of memory in use. ENERGY: 77800 407.2489 1284.6743 1699.2780 71.0972 -248755.1078 26548.5859 88.5726 0.0000 21255.4009 -197400.2500 184.3379 -218655.6509 -197339.1782 184.1188 -40.6453 -8.4723 533655.5098 21.1112 21.1796 PRESSURE: 77840 -159.313 125.837 -7.14188 106.493 -84.1457 215.763 -40.8121 176.536 -81.8614 GPRESSURE: 77840 -141.411 145.038 47.8543 137.29 -37.0612 235.49 -69.1087 187.385 -29.3226 PRESSAVG: 77840 -18.9584 86.5669 23.815 84.7047 61.4751 107.584 30.4475 73.3428 64.6202 GPRESSAVG: 77840 -17.735 84.4972 27.8111 82.9456 57.9536 115.101 33.8336 69.5953 66.6662 TIMING: 77840 CPU: 204.313, 0.00256141/step Wall: 204.313, 0.00256141/step, 0.00011384 hours remaining, 208.179688 MB of memory in use. ENERGY: 77840 418.6951 1241.0915 1710.5285 75.8487 -248739.8540 26568.0487 83.9824 0.0000 21290.6932 -197350.9660 184.6439 -218641.6592 -197284.9767 184.4749 -108.4400 -69.2649 533518.8043 35.7123 35.6283 PRESSURE: 77880 -136.201 41.3317 42.482 -8.88489 82.1229 -11.4863 37.8438 -42.327 72.5999 GPRESSURE: 77880 -50.3425 -21.6694 -13.4522 -14.6231 100.849 -48.2929 37.5722 49.6385 75.654 PRESSAVG: 77880 -28.9305 16.1791 -43.0933 -25.6883 21.0759 22.892 -76.684 -18.747 -70.9157 GPRESSAVG: 77880 -28.3006 22.0616 -46.0236 -28.1568 24.2512 18.4366 -78.2808 -11.3487 -74.6432 TIMING: 77880 CPU: 204.415, 0.00255063/step Wall: 204.415, 0.00255063/step, 8.50211e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 77880 430.5784 1277.6553 1704.8031 63.0870 -248979.4371 26742.9708 87.2099 0.0000 21317.0368 -197356.0960 184.8724 -218673.1327 -197295.7999 184.8085 6.1741 42.0535 533334.7678 -26.2568 -26.2308 PRESSURE: 77920 49.7612 13.9849 -93.9069 -29.8019 49.0405 63.1063 -59.4219 81.3683 -20.2669 GPRESSURE: 77920 59.2313 6.43761 -20.8262 16.5787 76.3175 70.4134 -16.7199 98.5697 56.299 PRESSAVG: 77920 -54.7871 -34.3081 1.18487 -101.776 36.0954 130.16 20.0444 121.726 62.8343 GPRESSAVG: 77920 -52.9794 -37.7351 1.91791 -96.8377 36.3441 140.429 31.4749 106.107 61.7297 TIMING: 77920 CPU: 204.517, 0.00256388/step Wall: 204.517, 0.00256388/step, 5.6975e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 77920 404.0182 1283.5245 1705.2396 60.0719 -248950.4975 26752.1190 83.6831 0.0000 21322.4917 -197339.3496 184.9197 -218661.8413 -197272.7516 184.6103 26.1783 63.9492 533597.3579 14.7142 15.0315 PRESSURE: 77960 127.084 9.23307 -76.7651 44.0857 10.4071 -12.0992 -86.9079 48.6186 98.6567 GPRESSURE: 77960 138.809 -46.9131 -113.01 112.571 27.259 -54.8696 -117.801 136.888 167.94 PRESSAVG: 77960 -97.1251 86.4739 -101.024 94.1336 90.2935 4.20245 -71.5794 58.1087 22.1475 GPRESSAVG: 77960 -100.008 87.2422 -99.2286 85.4311 92.5558 -4.45159 -78.7776 69.2901 22.4691 TIMING: 77960 CPU: 204.62, 0.00258136/step Wall: 204.62, 0.00258136/step, 2.86818e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 77960 419.5604 1273.8953 1711.6915 68.4537 -249306.3170 27085.4855 80.1364 0.0000 21385.8493 -197281.2449 185.4692 -218667.0942 -197219.8319 184.9388 78.7158 111.3361 533707.5630 5.1053 5.0055 PRESSURE: 78000 -348.206 -208.125 -53.0962 -129.846 -45.5146 28.5852 -86.1618 83.8385 -221.447 GPRESSURE: 78000 -311.993 -289.747 -97.5262 -113.588 -1.97779 -44.4341 -94.3681 174.875 -192.599 PRESSAVG: 78000 -9.21215 -26.1276 -40.0632 35.5921 21.852 15.9687 -77.5592 71.4831 4.2543 GPRESSAVG: 78000 -6.02007 -22.989 -49.2108 36.0298 14.8147 19.689 -74.9088 65.0651 7.1671 TIMING: 78000 CPU: 204.724, 0.00258661/step Wall: 204.724, 0.00258661/step, 0 hours remaining, 208.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 410.0276 1260.9611 1710.1875 72.8335 -248715.5766 26543.1510 87.9425 0.0000 21344.6890 -197285.7844 185.1122 -218630.4734 -197221.5212 184.9412 -205.0558 -168.8564 534592.6050 5.6314 5.3206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 189 TCL: Setting parameter langevinpistontemp to 189 TCL: Running for 600 steps PRESSURE: 78000 -347.021 -209.368 -54.6349 -131.089 -42.1491 27.5817 -87.7007 82.8347 -221.741 GPRESSURE: 78000 -312.284 -289.624 -97.1695 -113.465 -1.93 -44.8356 -94.0116 174.474 -192.678 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 410.0276 1260.9611 1710.1875 72.8335 -248715.5756 26543.1509 87.9425 0.0000 21344.0455 -197286.4270 185.1066 -218630.4725 -197222.2097 185.1066 -203.6369 -168.9643 534592.6050 -203.6369 -168.9643 PRESSURE: 78040 161.738 -55.8512 113.638 6.45262 -200.359 6.87701 153.914 28.7229 -61.2822 GPRESSURE: 78040 192.377 -17.1797 118.197 12.6707 -176.414 -13.6641 112.29 85.2474 -6.67639 PRESSAVG: 78040 113.266 -41.0148 40.3631 30.563 -17.4813 -47.2181 40.6199 -3.20057 20.5453 GPRESSAVG: 78040 112.961 -41.1069 44.1946 29.6852 -10.3461 -53.8392 35.3652 6.39827 13.5898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78040 CPU: 204.888, 0.00255818/step Wall: 204.888, 0.00255818/step, 0.00039794 hours remaining, 208.179688 MB of memory in use. ENERGY: 78040 423.4904 1258.9759 1704.5747 63.1645 -248847.1984 26784.6280 87.6857 0.0000 21265.7519 -197258.9274 184.4276 -218524.6793 -197195.2222 184.4636 -33.3011 3.0957 533864.2892 38.7768 38.7350 PRESSURE: 78080 -158.22 34.1061 205.474 125.65 -53.8829 86.1853 282.715 79.8114 30.5013 GPRESSURE: 78080 -121.154 11.3907 177.338 188.141 -4.56015 130.689 239.019 31.0685 48.9368 PRESSAVG: 78080 -103.255 -74.7515 13.766 -1.3451 -90.6408 62.337 76.2374 56.7919 123.967 GPRESSAVG: 78080 -103.397 -80.3675 20.1719 3.84588 -95.8121 63.6958 72.3128 52.8602 127.457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78080 CPU: 204.99, 0.0025557/step Wall: 204.99, 0.0025557/step, 0.000369157 hours remaining, 208.179688 MB of memory in use. ENERGY: 78080 420.5106 1279.0091 1694.9421 65.1666 -248820.1364 26743.6824 86.4264 0.0000 21343.7384 -197186.6608 185.1040 -218530.3992 -197124.9966 184.8410 -60.5338 -25.5924 534103.7881 -23.3096 -23.9173 PRESSURE: 78120 -77.855 -82.0788 -64.1593 -24.1823 -121.429 79.1068 3.00726 77.9872 116.303 GPRESSURE: 78120 -35.6779 -50.9829 -38.5147 -38.1079 -92.0014 138.648 -14.5615 23.9891 158.159 PRESSAVG: 78120 21.6075 -2.97395 -49.7015 78.2157 -54.9947 -39.5689 31.3827 -33.3296 66.747 GPRESSAVG: 78120 20.5424 -10.3442 -59.3047 81.7951 -52.7482 -46.3037 35.3258 -30.2032 66.0489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78120 CPU: 205.092, 0.00255263/step Wall: 205.092, 0.00255263/step, 0.000340351 hours remaining, 208.179688 MB of memory in use. ENERGY: 78120 402.6157 1249.3533 1700.0528 60.8539 -248908.8322 26883.9812 87.9280 0.0000 21367.2324 -197156.8149 185.3077 -218524.0473 -197093.7772 185.2372 -27.6602 10.1598 534464.2002 11.1199 11.2810 PRESSURE: 78160 -238.607 25.1596 -24.4241 72.1247 -26.9747 75.6661 -21.1266 15.1299 -115.914 GPRESSURE: 78160 -192.703 85.5809 -64.2913 -29.4833 -8.69073 132.367 -14.1998 7.80185 -74.9514 PRESSAVG: 78160 -66.4385 -116.695 -86.8036 -63.2798 23.9978 -15.7894 -49.1028 -46.4804 44.1157 GPRESSAVG: 78160 -66.8874 -109.103 -75.528 -66.9112 24.2136 -0.69079 -52.315 -52.1096 46.3274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78160 CPU: 205.194, 0.00255245/step Wall: 205.194, 0.00255245/step, 0.000311966 hours remaining, 208.179688 MB of memory in use. ENERGY: 78160 402.0998 1261.5179 1688.6083 70.2303 -248657.3070 26711.6751 87.8057 0.0000 21294.8691 -197140.5009 184.6801 -218435.3700 -197075.0857 184.7951 -127.1649 -92.1152 535293.3126 0.5583 1.2178 PRESSURE: 78200 58.4818 95.2989 -37.2937 106.684 23.1906 68.5588 -78.3998 11.4553 27.7053 GPRESSURE: 78200 95.6392 105.508 55.8744 64.3061 57.3861 70.2057 -129.315 51.8501 67.5633 PRESSAVG: 78200 -83.5804 78.6137 -2.91925 98.3439 55.0179 104.062 -32.082 38.1696 40.6062 GPRESSAVG: 78200 -83.9848 74.2532 -11.969 97.8313 55.7573 102.463 -27.4485 39.6038 39.7652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78200 CPU: 205.296, 0.00255275/step Wall: 205.296, 0.00255275/step, 0.000283639 hours remaining, 208.179688 MB of memory in use. ENERGY: 78200 404.2678 1272.7867 1710.0985 64.3923 -248675.5750 26722.4778 92.6439 0.0000 21385.0958 -197023.8121 185.4626 -218408.9079 -196964.9614 185.0618 36.4592 73.5295 535349.2854 4.0146 3.8459 PRESSURE: 78240 95.3931 35.2581 10.8928 12.6241 -47.0081 9.72386 0.279872 0.275058 36.4489 GPRESSURE: 78240 95.9608 85.8348 -44.0989 28.1654 25.7218 12.328 12.6555 -39.8388 69.1512 PRESSAVG: 78240 -5.68822 33.1302 -15.8792 24.3736 -31.0179 107.23 -38.8319 69.8907 3.6688 GPRESSAVG: 78240 -3.9931 42.8433 -10.8362 20.0121 -30.6302 102.674 -37.3847 66.2714 1.75409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78240 CPU: 205.398, 0.00254861/step Wall: 205.398, 0.00254861/step, 0.000254861 hours remaining, 208.179688 MB of memory in use. ENERGY: 78240 423.1166 1244.0369 1703.1836 65.4434 -248760.2143 26855.4762 87.9888 0.0000 21368.6870 -197012.2818 185.3203 -218380.9687 -196945.1869 185.6774 28.2780 63.6113 535004.7731 -11.0124 -10.9564 PRESSURE: 78280 -316.923 125.83 29.9652 86.9553 -83.7089 -112.325 9.78976 -90.0076 34.4873 GPRESSURE: 78280 -303.346 130.499 39.9795 39.9422 -22.0371 -117.001 -68.5456 -30.7294 74.8264 PRESSAVG: 78280 -2.93215 35.6597 -55.9681 3.69644 34.2422 12.0937 -72.3808 23.5247 -53.7475 GPRESSAVG: 78280 -6.79298 32.7657 -57.025 5.45526 38.4458 12.6409 -67.3892 21.8677 -54.8396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78280 CPU: 205.5, 0.0025467/step Wall: 205.5, 0.0025467/step, 0.000226373 hours remaining, 208.179688 MB of memory in use. ENERGY: 78280 416.7916 1253.3983 1697.0619 69.9310 -248583.3813 26637.8159 87.0698 0.0000 21399.4174 -197021.8954 185.5868 -218421.3128 -196957.5876 185.0885 -122.0483 -83.5189 535006.6921 -7.4791 -7.7289 PRESSURE: 78320 -100.354 223.246 -97.2759 180.709 81.8487 -99.3921 -93.3377 -56.6249 137.486 GPRESSURE: 78320 -35.4755 220.919 -93.2885 182.245 103 -124.198 -30.4793 -19.3754 173.367 PRESSAVG: 78320 -153.647 92.6683 -46.6226 39.7091 -1.82908 -64.3591 -47.6299 -28.8936 150.26 GPRESSAVG: 78320 -150.599 90.6868 -43.619 38.8965 -5.12751 -69.019 -55.5974 -22.3383 151.697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78320 CPU: 205.603, 0.00256673/step Wall: 205.603, 0.00256673/step, 0.000199635 hours remaining, 208.179688 MB of memory in use. ENERGY: 78320 414.2183 1295.4368 1694.4460 66.9420 -248740.1634 26824.7905 91.0725 0.0000 21356.8619 -196996.3955 185.2178 -218353.2574 -196927.8848 185.8519 39.6603 80.2972 534221.1857 -1.7386 -1.3433 PRESSURE: 78360 -156.576 -70.6743 -112.771 -25.8125 -2.15791 -16.7862 -91.9768 8.09122 -111.865 GPRESSURE: 78360 -158.091 -101.205 -84.6768 26.9743 78.5395 -49.4655 -159.321 34.6186 -68.1919 PRESSAVG: 78360 -99.7733 128.88 -104.623 135.011 103.635 20.1835 -81.8854 54.7013 -63.0584 GPRESSAVG: 78360 -95.4866 129.99 -102.302 136.502 101.023 28.5822 -83.5307 51.7591 -64.6265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78360 CPU: 205.705, 0.00256194/step Wall: 205.705, 0.00256194/step, 0.000170796 hours remaining, 208.179688 MB of memory in use. ENERGY: 78360 420.4986 1267.1071 1702.2577 66.9486 -248671.1381 26734.7249 88.2253 0.0000 21459.3493 -196932.0265 186.1066 -218391.3758 -196865.9685 185.7856 -90.1997 -49.2478 534506.1542 -19.7323 -19.6966 PRESSURE: 78400 254.811 -75.9874 -12.0197 -34.333 262.623 -155.354 -48.2618 -107.912 32.252 GPRESSURE: 78400 293.477 -42.0785 -32.3223 -38.3331 296.8 -154.571 34.7471 -103.278 69.3882 PRESSAVG: 78400 -108.461 -19.8223 -61.1574 30.5143 84.5577 -128.378 -80.338 -90.992 86.6719 GPRESSAVG: 78400 -114.456 -13.1363 -66.4129 32.7173 88.8105 -132.362 -77.0283 -91.5124 87.7996 TIMING: 78400 CPU: 205.808, 0.00256857/step Wall: 205.808, 0.00256857/step, 0.000142698 hours remaining, 208.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78400 410.8928 1253.5530 1695.3208 71.4875 -248904.0959 27134.7855 81.0271 0.0000 21419.7613 -196837.2679 185.7633 -218257.0291 -196772.4320 186.3044 183.2287 219.8884 533922.0950 20.9229 20.7181 PRESSURE: 78440 -236.518 102.007 -73.3385 113.167 124.33 -52.0488 -73.1074 20.2502 -102.518 GPRESSURE: 78440 -228.346 23.011 -82.5437 154.059 169.76 -69.6733 10.0697 56.4598 -52.3702 PRESSAVG: 78440 -141.324 22.6256 -50.4043 47.6938 46.9067 -72.1007 -75.1885 -9.34813 29.2473 GPRESSAVG: 78440 -142.882 19.7603 -43.2989 50.0151 46.7102 -77.8893 -79.5991 -10.0274 31.6367 TIMING: 78440 CPU: 205.911, 0.00256624/step Wall: 205.911, 0.00256623/step, 0.000114055 hours remaining, 208.179688 MB of memory in use. ENERGY: 78440 411.9747 1276.8457 1713.4385 71.0473 -248477.7730 26686.1515 78.1382 0.0000 21446.6372 -196793.5400 185.9964 -218240.1771 -196731.6447 186.4212 -71.5684 -36.9854 534536.4577 -21.7235 -21.5116 PRESSURE: 78480 103.168 90.8246 -116.665 128.031 32.9863 -82.8956 -24.8167 -0.797837 -229.765 GPRESSURE: 78480 183.125 71.3386 -90.7409 71.6984 8.11698 -74.8382 -52.5542 16.4868 -180.572 PRESSAVG: 78480 -36.2755 101.64 -33.6447 115.949 45.0782 -50.861 18.1298 29.4159 1.81288 GPRESSAVG: 78480 -30.2909 92.1965 -43.4278 117.277 38.2595 -44.0716 23.6259 27.2059 2.52699 TIMING: 78480 CPU: 206.013, 0.00256055/step Wall: 206.013, 0.00256055/step, 8.53517e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 78480 427.6133 1269.7777 1704.1526 64.2384 -248552.7858 26749.6406 81.2048 0.0000 21516.2141 -196739.9443 186.5998 -218256.1584 -196676.2999 186.3344 -31.2038 3.5569 534558.7118 3.5385 3.4985 PRESSURE: 78520 -18.1064 2.91591 -132.22 88.2925 115.916 50.3825 -37.0059 88.3207 111.533 GPRESSURE: 78520 9.87323 -11.6333 -115.518 38.3732 184.526 12.2256 -45.1531 130.894 132.735 PRESSAVG: 78520 -45.361 -1.86407 -36.9985 60.4804 34.5097 -37.4787 62.6384 23.223 31.6483 GPRESSAVG: 78520 -46.6594 0.130081 -37.9716 57.9691 38.9955 -43.0626 64.7593 24.8972 28.1446 TIMING: 78520 CPU: 206.115, 0.00255244/step Wall: 206.115, 0.00255244/step, 5.67209e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 78520 400.7908 1262.5678 1710.3672 66.3775 -248471.9616 26611.4370 83.3506 0.0000 21555.8637 -196781.2069 186.9436 -218337.0706 -196720.2438 186.7326 69.7806 109.0449 534464.5973 6.9323 6.8269 PRESSURE: 78560 -160.683 -33.2134 -17.472 111.996 149.692 -58.4183 -32.1689 -29.8591 88.916 GPRESSURE: 78560 -136.396 -77.3603 19.4895 145.328 171.994 -58.5383 -10.9912 -44.1291 133.931 PRESSAVG: 78560 -24.5716 -91.5946 -125.256 21.8195 -17.7023 12.8129 -86.3077 46.9567 11.1153 GPRESSAVG: 78560 -27.4393 -87.6382 -121.619 18.3469 -18.5072 18.9598 -90.5969 44.545 15.0998 TIMING: 78560 CPU: 206.218, 0.00256148/step Wall: 206.218, 0.00256148/step, 2.84609e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 78560 427.1107 1266.9460 1700.9166 65.8965 -248665.0244 26789.4219 86.8516 0.0000 21510.8571 -196817.0240 186.5533 -218327.8811 -196750.9117 186.8561 25.9749 56.5098 534244.4304 -10.3862 -10.2822 PRESSURE: 78600 -47.6663 -21.7433 -114.751 118.869 -315.655 17.7371 -194.994 63.7792 -276.591 GPRESSURE: 78600 -18.9214 -64.4987 -111.269 112.58 -260.875 -57.2968 -166.953 130.676 -248.922 PRESSAVG: 78600 -78.0785 14.6069 -100.053 163.734 30.5709 -37.7069 -155.981 -0.492856 -28.7076 GPRESSAVG: 78600 -73.8923 10.2093 -100.757 166.079 29.7585 -38.4211 -152.079 5.44296 -31.5565 TIMING: 78600 CPU: 206.32, 0.00256461/step Wall: 206.32, 0.00256461/step, 0 hours remaining, 208.179688 MB of memory in use. ENERGY: 78600 440.3497 1259.7384 1680.3784 62.9970 -248291.9780 26414.9672 91.5892 0.0000 21501.6196 -196840.3385 186.4732 -218341.9581 -196777.0950 186.2761 -213.3038 -176.2393 534209.9150 -25.4051 -25.2301 TCL: Setting parameter langevintemp to 190 TCL: Setting parameter langevinpistontemp to 190 TCL: Running for 600 steps PRESSURE: 78600 -44.9796 -23.2832 -114.213 117.329 -314.073 20.2805 -194.455 66.3228 -275.711 GPRESSURE: 78600 -19.3214 -64.969 -111.28 112.11 -260.843 -57.5096 -166.965 130.464 -248.892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 78600 440.3497 1259.7384 1680.3784 62.9970 -248291.9788 26414.9672 91.5892 0.0000 21500.9700 -196840.9888 186.4676 -218341.9588 -196776.7046 186.4676 -211.5880 -176.3522 534209.9150 -211.5880 -176.3522 PRESSURE: 78640 -101.563 -67.1597 23.4994 70.7554 37.4817 -24.7302 -34.2731 36.1781 254.808 GPRESSURE: 78640 -53.9766 -98.6359 -6.24978 94.7187 34.7612 -19.151 -10.6949 17.1166 304.533 PRESSAVG: 78640 -20.7194 -28.1607 -57.839 110.497 15.3208 5.84707 -128.313 66.9741 17.3165 GPRESSAVG: 78640 -24.6386 -23.0335 -56.1304 105.348 17.8828 2.53302 -128.547 62.8056 18.7351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78640 CPU: 206.428, 0.00256362/step Wall: 206.428, 0.00256362/step, 0.000398785 hours remaining, 208.179688 MB of memory in use. ENERGY: 78640 424.6793 1261.4751 1710.1358 70.0925 -248691.0650 26897.7750 98.2146 0.0000 21402.6300 -196826.0628 185.6147 -218228.6927 -196757.4117 185.8428 63.5754 95.1060 533891.3416 3.9726 3.9931 PRESSURE: 78680 -72.7986 118.538 -128.906 210.863 -166.1 -124.552 -121.279 -86.8987 164.8 GPRESSURE: 78680 -47.9087 27.8411 13.83 249.93 -134.54 -133.438 -141.792 14.2742 219.099 PRESSAVG: 78680 -70.7573 32.4771 2.41032 156.228 1.50635 -61.4012 -17.9565 -17.7392 18.221 GPRESSAVG: 78680 -67.9388 22.7655 2.13815 158.628 -5.8453 -62.2096 -14.7675 -15.7231 21.4398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78680 CPU: 206.531, 0.00256908/step Wall: 206.531, 0.00256908/step, 0.00037109 hours remaining, 208.179688 MB of memory in use. ENERGY: 78680 420.7095 1275.2564 1686.2963 69.4249 -248596.7784 26706.5871 92.8979 0.0000 21517.4557 -196828.1506 186.6105 -218345.6063 -196767.5444 186.7052 -24.6995 12.2169 534753.2964 -17.0100 -17.4481 PRESSURE: 78720 -322.41 113.921 97.8966 163.257 -0.369222 -116.181 140.089 -108.698 -133.807 GPRESSURE: 78720 -262.125 129.292 134.715 162.901 49.3837 -103.497 179.193 -171.991 -140.063 PRESSAVG: 78720 20.5359 25.6279 47.0013 93.0208 -4.05376 -80.693 77.2292 -58.3756 48.5836 GPRESSAVG: 78720 15.3362 30.8065 47.486 92.3879 3.88564 -82.2517 80.0117 -59.4391 46.152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78720 CPU: 206.633, 0.00255362/step Wall: 206.633, 0.00255362/step, 0.000340483 hours remaining, 208.179688 MB of memory in use. ENERGY: 78720 417.8475 1272.3678 1700.7275 65.7548 -248434.3268 26550.3146 83.2230 0.0000 21554.1976 -196789.8941 186.9292 -218344.0917 -196724.4456 186.7225 -152.1956 -117.6013 534741.1589 21.6886 21.7913 PRESSURE: 78760 -93.5364 129.979 -14.9779 84.8992 -285.648 68.2366 14.6739 48.3536 -19.5254 GPRESSURE: 78760 -59.4288 172.664 -23.7196 115.888 -244.831 60.1348 -21.564 42.9342 20.9782 PRESSAVG: 78760 104.023 109.11 25.6186 108.021 -79.8777 -33.6958 61.0436 -34.0028 -0.621873 GPRESSAVG: 78760 105.437 105.084 24.4325 111.578 -81.4656 -38.0698 50.1243 -30.8836 0.396546 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78760 CPU: 206.735, 0.0025441/step Wall: 206.735, 0.0025441/step, 0.000310946 hours remaining, 208.179688 MB of memory in use. ENERGY: 78760 409.3949 1261.8983 1704.2563 67.7013 -248528.5552 26639.2506 80.7276 0.0000 21626.3878 -196738.9385 187.5553 -218365.3263 -196675.8509 186.5785 -132.9033 -94.4272 534171.0344 7.8411 8.1227 PRESSURE: 78800 164.181 218.079 -4.40404 135.562 172.163 -122.528 59.2396 -178.231 280.699 GPRESSURE: 78800 166.047 343.38 -32.8248 90.4767 256.803 -120.942 30.0423 -213.647 300.389 PRESSAVG: 78800 -73.5562 106.313 -90.1975 49.121 -20.6312 17.4548 -37.7414 -27.9188 88.7879 GPRESSAVG: 78800 -73.5535 117.743 -98.5196 45.4543 -22.5175 24.4108 -23.2443 -27.5833 90.6596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78800 CPU: 206.837, 0.00254678/step Wall: 206.837, 0.00254678/step, 0.000282976 hours remaining, 208.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78800 435.2538 1256.5466 1717.6787 66.7295 -248882.3603 27060.1127 82.8934 0.0000 21585.1857 -196677.9599 187.1979 -218263.1455 -196612.0536 186.9535 205.6809 241.0794 533534.3488 -1.7999 -1.8038 PRESSURE: 78840 -52.8794 88.3467 -26.2509 -111.275 1.58718 36.6153 16.6357 17.0951 218.735 GPRESSURE: 78840 -14.6586 125.536 16.2084 -178.344 44.6337 40.323 35.0145 -21.9958 246.99 PRESSAVG: 78840 -48.9086 120.363 50.4474 -32.4422 -43.906 -51.1774 103.152 -99.119 34.3831 GPRESSAVG: 78840 -47.0671 116.499 54.2924 -31.9562 -40.5978 -47.5874 88.7703 -100.525 29.1532 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78840 CPU: 206.939, 0.00255371/step Wall: 206.939, 0.0025537/step, 0.00025537 hours remaining, 208.179688 MB of memory in use. ENERGY: 78840 429.6419 1299.5836 1700.4081 64.9172 -248685.4567 26821.3620 87.2612 0.0000 21592.6283 -196689.6545 187.2625 -218282.2828 -196624.7089 187.0468 55.8142 92.3218 533837.7072 -19.4772 -19.5039 PRESSURE: 78880 -84.2735 214.678 0.175972 27.7319 -121.743 -109.026 84.8229 -124.835 205.336 GPRESSURE: 78880 -103.251 141.842 45.0755 7.82442 -30.6431 -154.812 4.34527 -126.986 242.563 PRESSAVG: 78880 -93.0808 120.342 -24.3948 -72.0722 29.6302 94.3609 48.4567 83.4679 190.578 GPRESSAVG: 78880 -96.0134 120.671 -15.4578 -70.9967 35.1339 92.3937 47.9452 82.8458 187.863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78880 CPU: 207.041, 0.00253939/step Wall: 207.041, 0.0025394/step, 0.000225724 hours remaining, 208.179688 MB of memory in use. ENERGY: 78880 439.1754 1278.1316 1707.6096 68.1753 -248420.8718 26658.8837 93.1284 0.0000 21577.4142 -196598.3535 187.1305 -218175.7678 -196535.9835 187.2356 -0.2268 36.2228 534220.0782 42.3757 42.3278 PRESSURE: 78920 -239.266 -11.2032 25.3626 -82.329 -133.634 152.729 5.48004 175.279 7.08959 GPRESSURE: 78920 -189.173 -59.9814 17.7533 -45.0377 -88.2621 136.311 16.6819 166.545 22.6629 PRESSAVG: 78920 -95.7194 40.4399 -62.3048 -100.97 34.5197 -21.6789 -17.2538 -22.4523 17.675 GPRESSAVG: 78920 -96.2794 41.2901 -67.7708 -103.399 31.2162 -17.0597 -14.2365 -25.5782 21.383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78920 CPU: 207.143, 0.00255005/step Wall: 207.143, 0.00255005/step, 0.000198337 hours remaining, 208.179688 MB of memory in use. ENERGY: 78920 418.7315 1293.5115 1706.8334 61.3956 -248414.3505 26667.2958 91.1186 0.0000 21601.6989 -196573.7652 187.3411 -218175.4641 -196510.2286 187.5539 -121.9366 -84.9242 534308.8300 -14.5082 -14.5600 PRESSURE: 78960 -201.388 109.845 -9.66438 172.256 -81.0727 -104.848 -138.819 -35.1781 -105.509 GPRESSURE: 78960 -171.651 218.175 66.2076 76.095 -41.3715 -180.039 -164.101 -20.6296 -84.4819 PRESSAVG: 78960 -139.096 84.8224 14.1893 82.1382 41.5082 -6.15289 -80.8963 50.9639 51.2433 GPRESSAVG: 78960 -136.265 83.5833 25.5256 82.1617 36.9098 -20.1959 -96.498 58.701 52.3506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78960 CPU: 207.245, 0.00256052/step Wall: 207.245, 0.00256052/step, 0.000170701 hours remaining, 208.179688 MB of memory in use. ENERGY: 78960 419.6207 1271.4976 1715.3396 69.6599 -248225.4817 26493.0903 83.5576 0.0000 21592.3737 -196580.3423 187.2603 -218172.7160 -196515.6048 187.7302 -129.3233 -99.1680 534452.0843 -15.4481 -15.6681 PRESSURE: 79000 -155.696 70.9053 116.765 200.639 -173.27 -216.937 25.9006 -121.56 -120.941 GPRESSURE: 79000 -140.782 122.559 66.5309 139.004 -136.03 -237.965 23.6498 -127.299 -64.5076 PRESSAVG: 79000 -26.1818 35.3085 24.4551 146.811 -11.7004 -121.651 -87.0397 -39.9688 -35.7219 GPRESSAVG: 79000 -29.1435 38.9006 8.65156 146.189 -9.20923 -114.708 -67.155 -40.9619 -36.4773 TIMING: 79000 CPU: 207.349, 0.00260052/step Wall: 207.349, 0.00260052/step, 0.000144473 hours remaining, 208.179688 MB of memory in use. ENERGY: 79000 400.9862 1298.3190 1694.3792 64.9527 -248031.9534 26363.4685 84.5545 0.0000 21528.4506 -196596.8427 186.7059 -218125.2934 -196529.0391 186.8390 -149.9688 -113.7730 534908.7690 -24.5347 -24.9434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES PRESSURE: 79040 169.247 14.6002 -9.43159 139.676 23.6049 0.128054 -15.4122 34.8254 64.6414 GPRESSURE: 79040 206.296 45.2423 -20.1087 165.96 49.6949 12.2463 -21.295 35.8155 107.204 PRESSAVG: 79040 7.06966 18.2154 12.4102 150.435 44.6535 -104.229 -24.6338 -34.9979 -66.3182 GPRESSAVG: 79040 8.62585 17.8613 20.2284 155.024 44.939 -106.193 -25.7915 -35.6312 -67.6646 TIMING: 79040 CPU: 207.47, 0.00301903/step Wall: 207.47, 0.00301903/step, 0.000134179 hours remaining, 208.179688 MB of memory in use. ENERGY: 79040 421.2204 1278.3862 1709.6294 65.0284 -248552.6326 26844.0924 88.2807 0.0000 21568.1590 -196577.8361 187.0503 -218145.9951 -196512.7077 186.5710 85.8310 121.0648 533887.5224 -4.8650 -4.6999 PRESSURE: 79080 93.4929 -54.7736 -90.8604 126.961 82.9061 -12.1868 -101.298 -24.7163 74.4353 GPRESSURE: 79080 109.045 -110.401 -66.944 126.887 166.688 -29.0074 -120.967 -34.7918 80.5732 PRESSAVG: 79080 1.85017 -26.5197 15.9587 131.91 -86.1335 -21.0678 11.876 -13.5156 -20.037 GPRESSAVG: 79080 1.53126 -26.6794 17.4973 122.873 -86.8 -17.557 2.99819 -12.5585 -20.1735 TIMING: 79080 CPU: 207.573, 0.00257321/step Wall: 207.573, 0.00257321/step, 8.57737e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 79080 405.1256 1278.3400 1706.3622 63.7457 -248506.6239 26725.6451 83.4541 0.0000 21652.4559 -196591.4952 187.7813 -218243.9512 -196525.8701 187.0690 83.6114 118.7688 534156.8858 -34.7734 -35.1474 PRESSURE: 79120 -168.812 93.7312 -29.9872 250.426 -140.932 28.8394 36.0573 1.47232 -206.638 GPRESSURE: 79120 -129.384 88.5545 -8.50063 270.214 -106.789 9.56066 -3.09389 -7.644 -172.336 PRESSAVG: 79120 1.36267 -10.748 -56.0722 164.605 54.5042 -11.4931 -34.2327 -33.4664 -5.76324 GPRESSAVG: 79120 1.57953 -19.8584 -62.0731 181.864 55.3572 -17.0462 -31.1201 -29.6602 -6.86919 TIMING: 79120 CPU: 207.676, 0.002585/step Wall: 207.676, 0.002585/step, 5.74445e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 79120 423.8078 1268.1455 1699.1200 61.4107 -248378.4572 26591.6324 87.4259 0.0000 21653.9460 -196592.9688 187.7942 -218246.9148 -196526.7801 187.8943 -172.1276 -136.1694 535124.8525 16.7012 16.6892 PRESSURE: 79160 208.195 -131.019 -95.6331 -32.6092 71.7861 -75.8458 -1.63246 -114.757 145.157 GPRESSURE: 79160 270.43 -59.4721 -19.2461 -88.2659 86.3731 -17.2982 -88.8756 -182.274 175.605 PRESSAVG: 79160 22.5317 -20.159 8.58892 105.25 -77.9042 10.1452 92.7605 -18.6402 -55.4589 GPRESSAVG: 79160 25.4404 -9.01926 10.6958 92.8919 -81.4814 17.6203 93.6855 -28.3872 -54.4946 TIMING: 79160 CPU: 207.779, 0.00256918/step Wall: 207.779, 0.00256918/step, 2.85465e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 79160 421.8292 1295.0836 1699.9000 69.9362 -248953.3169 27092.8883 86.4464 0.0000 21664.1790 -196623.0543 187.8830 -218287.2333 -196560.2745 187.3798 141.7129 177.4694 533842.0091 -36.9438 -36.8452 PRESSURE: 79200 -86.1597 56.5162 14.5675 54.5023 -178.561 -137.642 83.0038 -174.518 -126.544 GPRESSURE: 79200 -65.6993 4.59822 -23.6296 71.2355 -180.408 -174.782 159.149 -106.293 -41.0458 PRESSAVG: 79200 86.4001 79.747 -78.8568 127.039 -82.5369 -76.8747 -7.93655 -124.15 21.9092 GPRESSAVG: 79200 88.3826 80.0064 -84.5321 122.01 -81.0756 -76.8487 -2.48143 -116.994 17.9637 TIMING: 79200 CPU: 207.881, 0.00254678/step Wall: 207.881, 0.00254678/step, 0 hours remaining, 208.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79200 400.3909 1285.6799 1693.6646 71.0027 -248123.1704 26399.5091 86.8846 0.0000 21548.9109 -196637.1277 186.8833 -218186.0385 -196576.1087 187.0543 -130.4217 -95.7178 534724.4464 8.5908 8.4236 TCL: Setting parameter langevintemp to 191 TCL: Setting parameter langevinpistontemp to 191 TCL: Running for 600 steps PRESSURE: 79200 -83.7177 56.0862 14.1105 54.072 -179.978 -138.528 82.5467 -175.404 -125.203 GPRESSURE: 79200 -65.8367 4.31228 -23.6947 70.9492 -180.648 -175.491 159.083 -107.003 -41.6314 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79200 400.3909 1285.6799 1693.6646 71.0027 -248123.1719 26399.5090 86.8846 0.0000 21548.2622 -196637.7779 186.8777 -218186.0401 -196573.8908 186.8777 -129.6330 -96.0387 534724.4464 -129.6330 -96.0387 PRESSURE: 79240 218.699 3.37766 -175.794 -86.4883 -62.568 44.2842 -103.622 37.6873 190.211 GPRESSURE: 79240 230.897 27.3975 -193.702 -105.634 7.07534 54.8642 -80.0567 4.14199 225.166 PRESSAVG: 79240 35.5977 -7.57023 -43.6419 -58.7627 -81.3148 -31.5432 26.6567 -46.9604 70.7809 GPRESSAVG: 79240 25.8745 -15.287 -41.8375 -54.1664 -77.7743 -29.975 22.6649 -45.67 77.8276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79240 CPU: 207.989, 0.0025726/step Wall: 207.989, 0.0025726/step, 0.000400182 hours remaining, 208.179688 MB of memory in use. ENERGY: 79240 441.5545 1313.6683 1693.0530 63.6835 -248496.3929 26827.0620 87.8997 0.0000 21530.7745 -196538.6975 186.7260 -218069.4719 -196478.0796 186.8926 115.4472 154.3795 534246.5930 8.3546 8.6426 PRESSURE: 79280 -252.053 36.1072 -139.034 -97.0169 13.1841 -47.2008 -59.3011 -25.2309 -71.3976 GPRESSURE: 79280 -190.238 84.8753 -106.516 -71.3811 -45.3689 -55.8997 -121.496 -58.1902 17.3108 PRESSAVG: 79280 7.71315 100.184 -142.734 -19.2599 -51.4896 5.41263 -66.1871 8.71972 47.8896 GPRESSAVG: 79280 16.19 102.177 -132.949 -16.6689 -53.8468 0.392004 -77.0808 7.19426 43.0029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79280 CPU: 208.092, 0.00256216/step Wall: 208.092, 0.00256216/step, 0.000370089 hours remaining, 208.179688 MB of memory in use. ENERGY: 79280 417.4792 1268.7689 1681.1627 61.1804 -248139.7689 26452.4789 84.6149 0.0000 21683.7550 -196490.3291 188.0528 -218174.0840 -196426.5603 187.5244 -103.4220 -72.7654 534893.3486 1.3710 1.7820 PRESSURE: 79320 4.80781 -11.9298 4.31673 -135.541 -34.1117 -23.2936 73.2331 -16.7107 98.4389 GPRESSURE: 79320 58.4375 46.2062 42.3054 -222.294 -9.59364 -22.0843 -29.4719 -55.0858 121.965 PRESSAVG: 79320 42.7421 86.3715 -28.1987 -42.7622 7.74773 -73.3998 40.4858 -54.5934 -7.2772 GPRESSAVG: 79320 41.1979 96.6392 -35.039 -47.9542 6.49455 -77.0886 47.0874 -50.0593 -5.00782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79320 CPU: 208.194, 0.00255992/step Wall: 208.194, 0.00255992/step, 0.000341323 hours remaining, 208.179688 MB of memory in use. ENERGY: 79320 424.6367 1272.6240 1693.5957 69.2525 -248495.2590 26888.4036 88.6918 0.0000 21552.0247 -196506.0300 186.9103 -218058.0547 -196445.3671 187.5935 23.0450 56.9361 534250.9364 14.4042 14.2282 PRESSURE: 79360 -17.1494 176.072 10.7428 132.089 -43.5832 33.2504 55.4225 56.6445 339.51 GPRESSURE: 79360 12.345 207.45 0.713144 157.509 2.38906 91.6643 10.257 2.1871 368.48 PRESSAVG: 79360 -85.7482 28.0466 5.90501 -65.2371 54.3486 -75.5716 61.0459 -62.5716 42.5247 GPRESSAVG: 79360 -88.3202 21.1539 5.36352 -58.9761 52.8926 -63.4747 61.0753 -71.2443 47.0295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79360 CPU: 208.296, 0.00254869/step Wall: 208.296, 0.00254869/step, 0.000311506 hours remaining, 208.179688 MB of memory in use. ENERGY: 79360 431.4399 1285.3561 1704.6217 60.5241 -248325.2027 26816.1087 85.3112 0.0000 21491.0921 -196450.7488 186.3819 -217941.8409 -196389.8633 187.7105 92.9258 127.7380 534987.9612 3.7084 3.8673 PRESSURE: 79400 -111.424 -93.1466 44.2481 -32.5555 -133.298 -0.264616 99.4819 18.8149 -46.8065 GPRESSURE: 79400 -47.19 -65.2391 49.3667 -38.7765 -125.761 3.0142 80.3091 7.38616 -21.2021 PRESSAVG: 79400 -56.2709 2.33384 32.607 10.911 -90.766 -39.4941 82.9923 -16.0802 137.604 GPRESSAVG: 79400 -55.8447 -3.15167 40.5727 6.72148 -88.7115 -38.566 78.5705 -18.6382 134.73 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79400 CPU: 208.399, 0.00257201/step Wall: 208.399, 0.00257201/step, 0.000285779 hours remaining, 208.179688 MB of memory in use. ENERGY: 79400 445.6708 1268.2454 1699.3482 70.6724 -248367.4416 26711.2926 90.2722 0.0000 21702.8930 -196379.0470 188.2187 -218081.9400 -196311.3656 187.8886 -97.1761 -64.7177 535376.3948 -3.1442 -3.2756 PRESSURE: 79440 -52.6426 61.6707 15.2182 94.8603 -131.553 -177.308 55.6497 -154.822 105.371 GPRESSURE: 79440 13.4338 26.0767 102.495 48.949 -107.942 -198.941 8.82492 -97.9929 128.375 PRESSAVG: 79440 67.6682 -50.5391 113.327 16.848 -184.665 -157.211 165.693 -138.114 61.4475 GPRESSAVG: 79440 67.3308 -48.259 102.256 18.2263 -183.339 -162.093 173.266 -134.82 61.1119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79440 CPU: 208.502, 0.00255888/step Wall: 208.502, 0.00255888/step, 0.000255888 hours remaining, 208.179688 MB of memory in use. ENERGY: 79440 411.0034 1288.0597 1709.4106 72.5131 -248354.4626 26786.1023 87.9929 0.0000 21645.8140 -196353.5665 187.7237 -217999.3805 -196285.2399 187.9473 -26.2750 11.2888 535016.4214 -18.5164 -18.2987 PRESSURE: 79480 -196.499 -25.6814 -3.59496 -8.88889 -61.5831 -71.3885 -59.7264 -36.2036 -39.6903 GPRESSURE: 79480 -137.16 18.8024 7.62194 -29.3221 -29.2681 -54.0283 2.12055 -68.2064 -41.5342 PRESSAVG: 79480 -50.1117 20.9321 -9.76604 35.6208 -21.5974 -101.182 -14.8563 -74.2536 35.6016 GPRESSAVG: 79480 -48.1639 19.5725 5.5171 40.5608 -25.8635 -104.52 -24.9815 -75.474 37.5092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79480 CPU: 208.604, 0.0025651/step Wall: 208.604, 0.0025651/step, 0.000228009 hours remaining, 208.179688 MB of memory in use. ENERGY: 79480 411.5041 1284.8278 1705.3078 62.5309 -248168.3162 26610.0801 83.4450 0.0000 21675.5971 -196335.0232 187.9820 -218010.6203 -196268.3104 187.8789 -99.2573 -69.3208 535560.6258 -12.0358 -12.1727 PRESSURE: 79520 -175.271 62.5608 -12.4615 181.288 -26.2049 -206.408 -121.192 -164.635 -156.041 GPRESSURE: 79520 -104.043 94.2761 19.2493 225.794 10.6546 -167.776 -207.349 -151.299 -154.335 PRESSAVG: 79520 -39.0399 -9.29641 -38.8936 63.0771 -34.5703 -149.685 -127.797 -112.55 41.3357 GPRESSAVG: 79520 -37.1332 -8.63996 -49.25 66.1293 -31.9843 -146.565 -110.683 -105.416 36.731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79520 CPU: 208.706, 0.0025507/step Wall: 208.706, 0.0025507/step, 0.000198388 hours remaining, 208.179688 MB of memory in use. ENERGY: 79520 429.0889 1326.8367 1696.4976 68.6993 -248059.3836 26496.0260 77.1069 0.0000 21671.1751 -196293.9533 187.9437 -217965.1284 -196230.4839 188.0248 -119.1724 -82.5747 535367.4495 -10.7582 -10.7955 PRESSURE: 79560 183.651 43.9762 1.02203 173.119 124.185 -46.5099 -93.2558 5.32851 168.445 GPRESSURE: 79560 245.241 -4.60702 0.674979 145.764 150.872 -32.0529 -87.8797 -88.8843 181.66 PRESSAVG: 79560 24.1664 -4.31826 -36.0351 115.579 -41.329 -67.5758 -138.533 -15.403 2.77936 GPRESSAVG: 79560 20.015 -2.26197 -27.5915 109.364 -40.433 -68.0261 -149.6 -26.6254 6.26333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79560 CPU: 208.808, 0.00255542/step Wall: 208.808, 0.00255542/step, 0.000170361 hours remaining, 208.179688 MB of memory in use. ENERGY: 79560 421.9160 1298.2133 1709.6602 60.7069 -248398.1671 26790.2981 74.9509 0.0000 21826.5051 -196215.9167 189.2908 -218042.4217 -196146.9897 188.8995 158.7605 192.5907 534268.9857 -4.7944 -4.7182 PRESSURE: 79600 -64.5629 7.34522 -116.61 59.561 -157.61 -81.9152 -160.59 -44.4125 -58.3876 GPRESSURE: 79600 -8.13979 48.0839 -65.5659 25.5006 -86.4681 -32.7138 -122.867 -105.116 -75.0875 PRESSAVG: 79600 48.6014 -93.9997 -7.08136 10.1875 -39.796 -103.432 -79.1376 -62.8428 -62.5489 GPRESSAVG: 79600 52.0409 -89.7911 -11.275 4.84305 -42.3179 -103.768 -74.1568 -56.3212 -63.1061 TIMING: 79600 CPU: 208.911, 0.00256014/step Wall: 208.911, 0.00256014/step, 0.00014223 hours remaining, 208.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79600 386.4785 1291.9769 1710.7675 62.3270 -247938.5437 26554.0019 87.6000 0.0000 21633.3423 -196212.0496 187.6156 -217845.3919 -196145.9426 187.9922 -93.5200 -56.5651 535136.5784 -17.9145 -17.7944 PRESSURE: 79640 168.806 -20.2038 42.576 -36.3109 221.116 6.99473 70.9459 94.5375 150.566 GPRESSURE: 79640 188.715 42.6328 38.5287 -12.507 282.542 -4.16608 72.5595 133.329 179.821 PRESSAVG: 79640 22.5305 -13.8754 19.679 -2.07238 -67.7644 -10.9598 6.87267 49.6397 109.197 GPRESSAVG: 79640 21.7399 -17.6405 12.2542 4.6013 -65.5588 -19.5349 9.69536 52.7166 108.579 TIMING: 79640 CPU: 209.013, 0.00254994/step Wall: 209.013, 0.00254994/step, 0.000113331 hours remaining, 208.179688 MB of memory in use. ENERGY: 79640 421.1820 1297.9610 1698.9020 67.8548 -248505.3924 26982.7771 85.4117 0.0000 21729.5403 -196221.7635 188.4498 -217951.3039 -196157.9619 188.5109 180.1627 217.0263 534779.0745 21.3211 21.5868 PRESSURE: 79680 -103.342 -101.841 122.102 -108.616 -384.388 19.8325 189.898 111.288 -129.525 GPRESSURE: 79680 -15.7557 -72.6124 94.7356 -181.898 -342.803 69.6264 205.652 38.1123 -149.011 PRESSAVG: 79680 -63.5376 -94.8748 -8.1235 -100.69 27.4208 -86.062 48.0137 -0.639247 35.3138 GPRESSAVG: 79680 -59.9291 -90.0039 1.37119 -102.664 26.1375 -72.0593 40.2384 -10.2642 33.0223 TIMING: 79680 CPU: 209.115, 0.00255036/step Wall: 209.115, 0.00255036/step, 8.50121e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 79680 422.9629 1295.4200 1708.5165 63.4265 -247754.2399 26266.0992 88.9424 0.0000 21683.7752 -196225.0971 188.0529 -217908.8723 -196156.0082 188.4024 -205.7515 -169.1901 536094.8401 -0.2677 -0.2564 PRESSURE: 79720 13.4768 -49.8676 129.245 -39.6446 192.183 -53.9299 164.996 14.0887 175.608 GPRESSURE: 79720 46.1185 15.2716 148.776 -101.169 204.62 -91.253 132.307 -11.9492 235.76 PRESSAVG: 79720 -39.7184 -36.0795 85.1188 -40.8643 -39.8859 -116.93 118.689 -31.9408 96.2224 GPRESSAVG: 79720 -39.0822 -44.4006 75.7015 -35.264 -37.3566 -113.38 130.073 -32.8347 94.6873 TIMING: 79720 CPU: 209.217, 0.00256647/step Wall: 209.217, 0.00256647/step, 5.70326e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 79720 426.4153 1274.5770 1697.2219 75.2069 -248253.8726 26741.3270 90.2734 0.0000 21750.7271 -196198.1239 188.6336 -217948.8511 -196132.5570 188.5418 127.0891 162.1661 534796.8749 5.5393 6.0829 PRESSURE: 79760 -89.7293 156.851 -105.717 166.274 -14.9475 -100.349 -33.4211 -86.5639 263.632 GPRESSURE: 79760 -66.8484 134.792 -177.474 243.776 27.6907 -217.208 -12.4131 -1.24849 298.171 PRESSAVG: 79760 -114.358 28.6396 -45.7036 48.9729 48.1968 -22.1038 20.9974 17.1642 46.4081 GPRESSAVG: 79760 -117.258 36.667 -42.2712 45.4141 51.1565 -35.5159 14.1633 36.6519 46.9127 TIMING: 79760 CPU: 209.319, 0.00254463/step Wall: 209.319, 0.00254463/step, 2.82736e-05 hours remaining, 208.179688 MB of memory in use. ENERGY: 79760 447.7940 1304.3558 1690.0970 62.1488 -248196.5635 26604.9185 90.2625 0.0000 21777.4867 -196219.5003 188.8657 -217996.9870 -196153.1885 188.8040 52.9851 86.3377 534727.1992 -6.5845 -6.3964 PRESSURE: 79800 -209.986 70.6874 -66.3486 39.3613 158.936 -43.4637 9.33346 10.2419 173.987 GPRESSURE: 79800 -184.693 88.1958 -72.1336 24.3556 200.401 -117.166 3.60666 86.6893 218.603 PRESSAVG: 79800 -105.739 19.5669 -32.0517 16.4128 43.7867 -103.96 50.2608 -78.6691 141.741 GPRESSAVG: 79800 -105.744 17.4937 -30.8778 13.6995 38.5585 -98.3638 55.8701 -83.8085 147.491 TIMING: 79800 CPU: 209.421, 0.00254633/step Wall: 209.421, 0.00254633/step, 0 hours remaining, 208.179688 MB of memory in use. ENERGY: 79800 413.5900 1288.0441 1691.5029 66.8558 -248248.1692 26676.0165 85.2195 0.0000 21867.7241 -196159.2163 189.6482 -218026.9404 -196091.6218 188.5997 40.9789 78.1037 533888.5829 26.5959 26.7685 TCL: Setting parameter langevintemp to 192 TCL: Setting parameter langevinpistontemp to 192 TCL: Running for 600 steps PRESSURE: 79800 -208.527 70.3731 -62.2195 39.0475 159.402 -39.8443 13.4631 13.8613 177.16 GPRESSURE: 79800 -184.451 88.3451 -72.158 24.5056 200.215 -116.91 3.58274 86.9446 218.982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 79800 413.5900 1288.0441 1691.5029 66.8558 -248248.1682 26676.0166 85.2195 0.0000 21867.0687 -196159.8707 189.6426 -218026.9394 -196094.1500 189.6426 42.6784 78.2487 533888.5829 42.6784 78.2487 PRESSURE: 79840 -238.338 122.072 -80.9611 50.3539 -121.751 108.622 -43.4557 157.645 145.505 GPRESSURE: 79840 -232.713 35.1277 -140.069 55.1155 -67.7641 42.0738 -31.1568 134.261 191.012 PRESSAVG: 79840 -174.354 70.8496 -5.04423 4.11477 -6.75398 23.659 51.8859 78.9544 138.569 GPRESSAVG: 79840 -168.857 67.7835 -13.1938 12.052 -6.68014 23.7205 46.9935 72.9155 134.352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79840 CPU: 209.529, 0.00254994/step Wall: 209.529, 0.00254994/step, 0.000396657 hours remaining, 208.179688 MB of memory in use. ENERGY: 79840 401.0895 1315.0567 1684.6817 70.4615 -247869.4471 26500.4576 82.6643 0.0000 21615.5259 -196199.5098 187.4611 -217815.0358 -196138.5859 188.8303 -71.5282 -36.4886 534630.9319 -14.1796 -13.7283 PRESSURE: 79880 -177.879 100.891 -159.408 -3.55605 -149.576 -13.6318 -164.063 -0.314536 138.436 GPRESSURE: 79880 -145.808 52.0298 -110.445 6.91915 -111.995 -19.6412 -181.904 -24.5303 166.054 PRESSAVG: 79880 -76.9562 118.896 -44.7508 36.9585 -133.993 41.6334 -30.9345 82.2862 202.497 GPRESSAVG: 79880 -81.8114 122.495 -36.2151 24.4194 -133.649 41.7416 -28.4277 82.6941 205.287 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79880 CPU: 209.631, 0.00255675/step Wall: 209.631, 0.00255675/step, 0.000369308 hours remaining, 208.179688 MB of memory in use. ENERGY: 79880 445.8488 1301.8859 1692.3975 61.9525 -248269.0798 26686.9310 81.4610 0.0000 21787.3854 -196211.2178 188.9515 -217998.6032 -196150.6657 188.6818 -63.0061 -30.5830 534336.5775 -2.8176 -3.3911 PRESSURE: 79920 -224.229 63.5059 -25.5326 -43.9162 -462.376 0.281225 -28.4885 -47.3061 -395.689 GPRESSURE: 79920 -229.55 18.7902 -20.3183 -51.3558 -406.323 61.477 -48.4326 -148.819 -336.58 PRESSAVG: 79920 -5.3946 61.506 -53.5166 -41.784 -121.058 -36.8105 -49.7345 -61.8622 99.1978 GPRESSAVG: 79920 -3.98555 50.6054 -49.5555 -28.7728 -126.165 -31.4065 -54.6268 -62.5578 103.615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79920 CPU: 209.733, 0.00254961/step Wall: 209.733, 0.0025496/step, 0.000339947 hours remaining, 208.179688 MB of memory in use. ENERGY: 79920 429.8104 1295.4963 1682.3208 67.2575 -247566.2336 26129.3522 83.4559 0.0000 21697.6856 -196180.8548 188.1736 -217878.5405 -196114.2766 188.5565 -360.7645 -324.1506 535834.8647 -9.0850 -8.8453 PRESSURE: 79960 64.5745 -2.78464 -23.5853 -43.6266 -13.9627 -68.4283 -31.6407 -100.397 296.678 GPRESSURE: 79960 136.654 8.43378 -22.2318 -56.2418 42.0644 -127.045 -78.3027 -107.991 274.705 PRESSAVG: 79960 7.18555 38.2944 -4.04323 -47.3117 -34.3723 -49.9399 -14.7027 -95.4258 94.7799 GPRESSAVG: 79960 2.76779 42.9286 -6.76037 -50.6016 -30.2911 -57.4114 -17.0433 -87.8031 94.4025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79960 CPU: 209.835, 0.00254642/step Wall: 209.835, 0.00254643/step, 0.00031123 hours remaining, 208.179688 MB of memory in use. ENERGY: 79960 405.5224 1281.9358 1695.2306 56.9219 -248327.8348 26894.8573 89.1398 0.0000 21722.3698 -196181.8575 188.3877 -217904.2272 -196110.9342 188.5225 115.7633 151.1412 534993.2830 22.5310 22.2931 WRITING COORDINATES TO DCD FILE Annealing.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 -140.227 64.1238 60.7681 117.968 -217.161 62.4923 51.2504 53.881 -383.752 GPRESSURE: 80000 -84.6821 73.8372 30.426 88.9977 -178.774 54.4262 30.6709 80.8944 -358.079 PRESSAVG: 80000 -68.5299 7.77128 -13.1419 8.37836 33.6414 9.75175 -25.8906 -15.5227 72.1592 GPRESSAVG: 80000 -63.6751 11.086 -9.89442 4.22468 35.7278 9.90385 -24.7663 -21.4851 64.6187 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80000 CPU: 210.058, 0.00556525/step Wall: 210.058, 0.00556525/step, 0.000618361 hours remaining, 208.304688 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: 80000 432.1493 1329.6497 1682.3450 70.1788 -247971.7780 26463.7280 82.6379 0.0000 21752.9513 -196158.1380 188.6529 -217911.0893 -196091.8451 188.7983 -247.0468 -207.1786 535747.2528 12.4235 12.2238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 PRESSURE: 80040 133.771 6.02568 -67.055 100.562 -146.146 -98.4373 -83.5455 -72.0215 256.73 GPRESSURE: 80040 206.827 5.38447 -95.2139 98.0317 -104.152 -130.227 -55.5227 -41.0704 244.621 PRESSAVG: 80040 65.6709 -85.8124 5.98603 1.72366 -60.5072 -89.1049 -2.16025 -78.8264 -21.3448 GPRESSAVG: 80040 63.2323 -86.9692 -8.77208 3.91235 -60.4042 -83.3208 -0.0295767 -79.1165 -19.3084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80040 CPU: 210.162, 0.00261726/step Wall: 210.162, 0.00261726/step, 0.000261726 hours remaining, 208.304688 MB of memory in use. ENERGY: 80040 420.1202 1291.6601 1703.0237 62.7557 -248221.2223 26787.3022 78.5257 0.0000 21768.4939 -196109.3408 188.7877 -217877.8347 -196043.4099 188.3351 81.4516 115.7654 534969.5985 -5.3937 -5.4934 PRESSURE: 80080 -191.47 -184.179 -65.1767 -71.7946 -297.113 -73.7373 -122.683 -23.5146 -265.509 GPRESSURE: 80080 -173.829 -282.018 -79.9151 15.3389 -287.273 -151.364 -106.248 44.5819 -188.803 PRESSAVG: 80080 29.8511 -57.8552 -32.02 46.8006 3.55625 -131.048 -68.4041 -88.7482 -28.7148 GPRESSAVG: 80080 27.2673 -52.8845 -29.663 43.9551 4.33645 -130.262 -72.0272 -85.194 -28.165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80080 CPU: 210.264, 0.00255248/step Wall: 210.264, 0.00255248/step, 0.000226888 hours remaining, 208.304688 MB of memory in use. ENERGY: 80080 411.4628 1318.5439 1713.3574 68.9169 -247532.4703 26125.4409 83.9913 0.0000 21743.8098 -196066.9473 188.5736 -217810.7571 -195998.4543 188.7306 -251.3638 -216.6350 535978.6413 1.5642 1.1462 PRESSURE: 80120 145.334 -28.8238 -3.93668 50.6676 100.393 -130.726 19.8316 -39.1014 186.627 GPRESSURE: 80120 143.885 -87.3314 -25.1323 71.0327 169.267 -120.214 -21.6573 -11.5404 209.869 PRESSAVG: 80120 -4.55056 19.1232 -128.278 124.666 -135.937 -119.341 -143.96 -51.298 81.8426 GPRESSAVG: 80120 -6.75902 18.0623 -124.245 134.879 -133.728 -123.838 -149.308 -55.0527 82.5615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80120 CPU: 210.367, 0.00255762/step Wall: 210.367, 0.00255762/step, 0.000198926 hours remaining, 208.304688 MB of memory in use. ENERGY: 80120 430.2860 1317.0607 1710.2955 65.0766 -248179.3480 26880.5370 86.8114 0.0000 21662.9683 -196026.3125 187.8725 -217689.2808 -195962.9547 188.8969 144.1183 174.3402 534997.8191 -19.5482 -19.3084 PRESSURE: 80160 -95.3518 111.08 -14.7363 129.408 -259.818 -181.994 111.683 -51.2373 -26.9784 GPRESSURE: 80160 -58.6029 88.8144 -40.8979 155.889 -208.168 -160.185 128.383 -84.6585 -15.402 PRESSAVG: 80160 7.13202 -66.2776 -45.0754 -13.462 -79.1039 -191.032 34.7262 -76.6488 -0.337786 GPRESSAVG: 80160 13.942 -67.4602 -53.4018 -26.6894 -84.8186 -187.287 46.1093 -73.9646 -1.92724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80160 CPU: 210.469, 0.00256776/step Wall: 210.469, 0.00256776/step, 0.000171184 hours remaining, 208.304688 MB of memory in use. ENERGY: 80160 422.0863 1297.6890 1677.9262 71.9684 -247838.2703 26444.7852 88.9003 0.0000 21808.0637 -196026.8513 189.1308 -217834.9150 -195958.9265 188.8916 -127.3828 -94.0575 535706.1175 -24.1032 -24.2679 LDB: ============= START OF LOAD BALANCING ============== 213.991 LDB: ============== END OF LOAD BALANCING =============== 213.991 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.993 PRESSURE: 80200 -201.981 -12.5311 -67.1624 -40.3827 -258.78 -34.3292 103.871 69.7016 12.4328 GPRESSURE: 80200 -202.298 -75.3727 -53.4188 -7.58737 -205.018 -10.9086 101.121 52.3346 55.6216 PRESSAVG: 80200 62.3667 48.3996 -38.8966 36.3762 -64.8309 -139.491 119.307 -23.4767 30.0058 GPRESSAVG: 80200 57.2121 53.3167 -27.0497 38.6114 -62.0476 -141.804 109.607 -25.5267 33.2885 TIMING: 80200 CPU: 210.575, 0.00263263/step Wall: 210.575, 0.00263263/step, 0.000146257 hours remaining, 207.792969 MB of memory in use. ENERGY: 80200 448.3704 1292.3129 1711.3914 62.8368 -247888.2195 26478.2305 89.6889 0.0000 21754.9511 -196050.4376 188.6702 -217805.3887 -195982.9848 188.6911 -149.4427 -117.2316 535544.7480 9.1805 9.4843 PRESSURE: 80240 18.7728 -41.5945 -93.841 -43.3485 -48.9141 -229.282 -39.5625 -149.542 104.644 GPRESSURE: 80240 119.914 24.4337 -97.5284 -33.0443 -68.3889 -235.796 -65.3663 -142.41 133.709 PRESSAVG: 80240 -132.746 -110.05 -3.67254 -115.572 -73.9675 -136.873 116.603 -36.323 117.713 GPRESSAVG: 80240 -132.252 -113.171 -9.79446 -117.169 -68.4207 -136.737 126.631 -28.0677 112.339 TIMING: 80240 CPU: 210.677, 0.00255509/step Wall: 210.677, 0.00255509/step, 0.00011356 hours remaining, 207.996094 MB of memory in use. ENERGY: 80240 447.6203 1281.2745 1690.2067 63.0877 -248078.8598 26730.2506 79.4910 0.0000 21750.7746 -196036.1545 188.6340 -217786.9291 -195967.0954 188.7653 24.8341 61.7445 535136.6148 -29.6668 -29.4446 LDB: ============= START OF LOAD BALANCING ============== 214.249 LDB: Largest compute 5841 load 0.017790 is 15.0% of average load 0.118462 LDB: Average compute 0.001326 is 1.1% of average load 0.118462 LDB: TIME 214.252 LOAD: AVG 0.118462 MAX 0.164527 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.996 MB LDB: TIME 214.253 LOAD: AVG 0.118462 MAX 0.164527 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.996 MB LDB: TIME 214.253 LOAD: AVG 0.118462 MAX 0.164527 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.996 MB LDB: ============== END OF LOAD BALANCING =============== 214.255 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 214.259 PRESSURE: 80280 24.0161 -13.439 85.2048 -12.5634 -268.621 -131.677 43.5285 -93.9385 -200.797 GPRESSURE: 80280 12.0532 -5.29194 -47.9343 42.1596 -215.51 -141.265 128.02 -55.1136 -139.361 PRESSAVG: 80280 103.122 -8.51938 17.3758 -17.5528 -72.1464 -64.8012 18.6527 -13.1363 21.0999 GPRESSAVG: 80280 101.268 -11.4008 20.4054 -11.5081 -75.303 -65.4636 12.1745 -22.4384 25.0793 TIMING: 80280 CPU: 210.79, 0.00283363/step Wall: 210.79, 0.00283363/step, 9.44542e-05 hours remaining, 208.511719 MB of memory in use. ENERGY: 80280 401.8795 1314.3055 1695.2164 63.5896 -247638.8113 26343.2501 81.9778 0.0000 21743.4149 -195995.1775 188.5702 -217738.5925 -195929.0076 188.8711 -148.4675 -114.2728 535892.6413 17.3586 17.0148 PRESSURE: 80320 51.4384 -123.556 107.666 21.7703 -128.28 -63.0287 15.4924 -35.8381 78.1248 GPRESSURE: 80320 91.3987 -99.4889 63.5923 32.2392 -52.5245 -38.3158 13.0029 -58.5946 67.8369 PRESSAVG: 80320 -7.26366 -75.5774 13.0578 1.12474 -123.616 -57.2661 -63.6965 -26.5871 91.4073 GPRESSAVG: 80320 -5.35828 -76.0523 2.87713 1.78919 -122.903 -60.9924 -50.8635 -20.7844 88.5166 TIMING: 80320 CPU: 210.892, 0.00255435/step Wall: 210.892, 0.00255435/step, 5.67633e-05 hours remaining, 208.511719 MB of memory in use. ENERGY: 80320 425.2445 1307.1115 1696.7484 65.2520 -247743.5429 26468.4638 94.6275 0.0000 21681.8088 -196004.2863 188.0359 -217686.0952 -195937.9555 188.9550 0.4278 35.5704 535521.1352 -13.1575 -13.2481 PRESSURE: 80360 23.2975 -169.096 100.221 14.5711 -145.783 93.6947 -49.682 137.926 -78.2885 GPRESSURE: 80360 45.8072 -133.723 83.6614 17.4327 -112.177 122 -40.7778 89.5594 -13.3124 PRESSAVG: 80360 81.1344 -29.4436 65.6233 147.292 -154.03 -21.3282 -47.0146 14.4854 115.252 GPRESSAVG: 80360 78.1537 -33.2013 75.0396 145.635 -157.998 -17.6441 -49.5071 8.79985 121.627 TIMING: 80360 CPU: 210.995, 0.00255811/step Wall: 210.995, 0.0025581/step, 2.84234e-05 hours remaining, 208.511719 MB of memory in use. ENERGY: 80360 419.3234 1288.9300 1697.9530 61.5526 -247958.1755 26546.0339 91.4980 0.0000 21863.0229 -195989.8617 189.6075 -217852.8846 -195924.5537 188.7361 -66.9247 -26.5607 535410.4738 14.1188 13.9278 PRESSURE: 80400 143.381 10.4344 -26.2901 185.683 -99.1322 -36.3751 -160.989 23.6457 -87.7905 GPRESSURE: 80400 165.555 87.5351 11.4355 89.4443 -34.8527 -46.6728 -133.238 -7.31601 -52.0154 PRESSAVG: 80400 86.9363 -85.8673 75.3035 104.546 -52.2757 -55.9598 -85.6681 -6.11602 7.39995 GPRESSAVG: 80400 88.7685 -82.2394 68.2145 105.753 -48.2665 -51.6241 -82.0787 -12.0627 1.88833 TIMING: 80400 CPU: 211.097, 0.00255564/step Wall: 211.097, 0.00255565/step, 0 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: 80400 413.9925 1306.3036 1704.0142 71.8067 -247869.2538 26611.5732 88.3555 0.0000 21744.0763 -195929.1318 188.5759 -217673.2081 -195865.3883 189.1291 -14.5139 26.2291 535512.3085 14.0202 14.1301 TCL: Setting parameter langevintemp to 193 TCL: Setting parameter langevinpistontemp to 193 TCL: Running for 600 steps PRESSURE: 80400 146.361 11.6746 -26.1825 186.923 -100.839 -32.8721 -160.881 27.1486 -86.5681 GPRESSURE: 80400 165.94 87.464 11.5886 89.3728 -35.4612 -46.8018 -133.085 -7.44508 -52.1753 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80400 413.9925 1306.3036 1704.0142 71.8067 -247869.2532 26611.5731 88.3555 0.0000 21743.4109 -195929.7966 188.5701 -217673.2075 -195866.1268 188.5701 -13.6821 26.1013 535512.3085 -13.6821 26.1013 PRESSURE: 80440 95.3074 31.7175 4.34485 127.304 133.809 8.2382 22.3893 80.078 213.826 GPRESSURE: 80440 164.29 -26.3783 43.9872 156.493 173.943 -36.8765 44.7267 56.5172 213.101 PRESSAVG: 80440 -85.1618 33.1228 8.07991 166.879 -97.7672 -44.5996 -43.1763 31.8365 194.214 GPRESSAVG: 80440 -85.6259 32.7376 14.2131 162.748 -102.91 -55.819 -53.3915 42.5114 199.472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80440 CPU: 211.205, 0.00254972/step Wall: 211.205, 0.00254972/step, 0.000396624 hours remaining, 208.511719 MB of memory in use. ENERGY: 80440 436.7209 1309.0453 1718.2676 69.4589 -248223.8045 26878.1426 86.9434 0.0000 21820.8027 -195904.4231 189.2413 -217725.2259 -195842.0694 189.1735 147.6475 183.7779 534793.0938 3.7617 3.6455 PRESSURE: 80480 -158.775 -69.6992 -96.2962 -59.5806 -196.525 -105.108 -23.7082 -80.3464 -69.7098 GPRESSURE: 80480 -68.4889 -130.808 -35.095 -84.6425 -189.731 -68.9482 -77.7003 -104.955 -48.3292 PRESSAVG: 80480 7.12733 17.915 -8.04246 64.1142 -9.07579 -24.8143 44.9539 18.8215 -6.14902 GPRESSAVG: 80480 7.3797 10.0798 -11.0908 69.6697 -5.76073 -13.9624 48.6094 16.4967 -10.4482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80480 CPU: 211.307, 0.00254532/step Wall: 211.307, 0.00254532/step, 0.000367657 hours remaining, 208.511719 MB of memory in use. ENERGY: 80480 422.4736 1316.3178 1718.2778 63.3099 -247561.4559 26403.5904 84.9855 0.0000 21700.5664 -195851.9343 188.1986 -217552.5008 -195786.7440 189.2310 -141.6700 -102.1831 536311.8715 -2.6992 -2.9431 PRESSURE: 80520 237.975 -2.00686 73.3875 -11.4824 333.579 53.0155 199.852 63.7634 524.129 GPRESSURE: 80520 260.549 21.925 144.385 46.5533 387.22 3.75872 117.067 50.1342 550.344 PRESSAVG: 80520 -32.5093 -46.5896 -72.0581 -54.4157 7.53463 -15.2105 30.0101 0.246796 73.2204 GPRESSAVG: 80520 -31.7032 -39.0202 -71.0829 -55.9587 4.40718 -12.1966 24.977 -4.62601 75.426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80520 CPU: 211.409, 0.00255053/step Wall: 211.409, 0.00255053/step, 0.000340071 hours remaining, 208.511719 MB of memory in use. ENERGY: 80520 407.7365 1311.5998 1698.2308 68.7211 -248361.0327 27102.2029 88.0997 0.0000 21871.6806 -195812.7612 189.6826 -217684.4418 -195745.8480 189.4618 365.2274 399.3712 534740.9642 16.0819 16.0433 PRESSURE: 80560 -307.555 -93.8138 68.0696 -107.856 -99.3907 79.6239 197.454 66.8211 -45.5914 GPRESSURE: 80560 -246.485 -132.093 81.4136 -84.2513 -19.8919 76.7359 171.218 64.2657 -70.8623 PRESSAVG: 80560 -138.241 -49.1942 17.1081 -58.8119 36.7252 17.0874 160.006 13.3677 97.5093 GPRESSAVG: 80560 -138.274 -55.8566 21.1855 -57.5086 39.3312 8.62632 167.666 18.748 94.9151 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80560 CPU: 211.511, 0.0025603/step Wall: 211.511, 0.0025603/step, 0.000312925 hours remaining, 208.511719 MB of memory in use. ENERGY: 80560 428.0899 1275.2322 1693.0798 63.6182 -247705.4706 26355.3487 87.8143 0.0000 21974.9307 -195827.3567 190.5780 -217802.2874 -195757.3479 189.8360 -150.8456 -112.4132 535268.4730 -1.3355 -1.3424 PRESSURE: 80600 -250.591 64.2469 96.648 -30.9419 -97.0574 67.0769 187.021 13.221 -148.439 GPRESSURE: 80600 -216.002 128.193 54.0537 -62.8903 -66.1214 154.511 170.711 -82.7108 -116.998 PRESSAVG: 80600 21.6801 4.05814 -12.2351 -48.1729 60.961 137.043 102.03 104.837 -30.0858 GPRESSAVG: 80600 20.8699 13.32 -13.7489 -56.6175 64.0733 143.895 89.4511 103.362 -31.4371 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80600 CPU: 211.614, 0.00256148/step Wall: 211.614, 0.00256149/step, 0.00028461 hours remaining, 208.511719 MB of memory in use. ENERGY: 80600 417.8506 1263.5283 1709.4716 66.3666 -247538.4343 26358.9761 88.1499 0.0000 21841.5592 -195792.5320 189.4213 -217634.0912 -195727.6536 189.6103 -165.3622 -133.0404 535109.6928 17.5184 17.8354 PRESSURE: 80640 46.3061 130.674 85.8072 37.3127 -18.7448 10.871 113.509 -26.2539 272.372 GPRESSURE: 80640 55.0889 154.637 89.6874 -5.77102 36.1484 137.486 159.538 -86.1148 310.736 PRESSAVG: 80640 -76.1044 7.55768 124.902 -87.3004 35.1344 22.0738 182.386 -27.5196 144.431 GPRESSAVG: 80640 -78.4217 11.047 125.672 -87.9213 31.5064 23.4546 185.666 -26.0146 149.936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80640 CPU: 211.716, 0.00255382/step Wall: 211.716, 0.00255382/step, 0.000255382 hours remaining, 208.511719 MB of memory in use. ENERGY: 80640 431.8749 1334.8062 1704.0860 57.8793 -247886.6905 26762.0849 89.7300 0.0000 21652.8975 -195853.3317 187.7852 -217506.2292 -195796.0784 189.0497 99.9779 133.9912 534198.6468 34.4870 34.3404 PRESSURE: 80680 -327.736 37.7706 75.5603 -45.8062 -308.482 44.7728 110.557 55.0212 -14.0874 GPRESSURE: 80680 -306.27 86.5839 107.919 10.2464 -220.62 89.1452 55.0239 93.2583 -21.4514 PRESSAVG: 80680 -160.972 61.3884 11.1979 -38.043 -43.0015 -6.85467 33.1201 -22.3051 179.321 GPRESSAVG: 80680 -160.771 52.3767 5.66688 -29.4874 -39.205 0.0120973 36.2876 -27.2988 175.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80680 CPU: 211.818, 0.00255079/step Wall: 211.818, 0.00255079/step, 0.000226737 hours remaining, 208.511719 MB of memory in use. ENERGY: 80680 434.1976 1315.9000 1719.7096 61.3083 -247298.6360 26258.3538 92.3804 0.0000 21672.8034 -195743.9828 187.9578 -217416.7862 -195680.4907 188.9486 -216.7684 -182.7806 535368.5998 -8.2173 -8.1744 PRESSURE: 80720 67.5642 -113.9 -72.5119 -111.295 78.7296 -39.9129 -20.9302 40.2954 83.3827 GPRESSURE: 80720 102.406 -143.276 -129.9 -112.506 112.718 -62.3411 -1.57791 42.3417 118.265 PRESSAVG: 80720 -58.8752 68.9751 -11.3268 39.2538 22.6268 -24.4751 47.429 23.5923 25.6941 GPRESSAVG: 80720 -54.6392 70.7874 -10.7873 39.0377 19.9019 -34.7072 46.3 27.68 24.0709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80720 CPU: 211.92, 0.00256586/step Wall: 211.92, 0.00256586/step, 0.000199567 hours remaining, 208.511719 MB of memory in use. ENERGY: 80720 409.6922 1304.4722 1705.4555 66.4314 -247979.0208 26718.4752 87.3244 0.0000 21992.4796 -195694.6903 190.7302 -217687.1699 -195632.0020 189.6280 76.5589 111.1294 534559.0637 -3.5181 -3.5555 PRESSURE: 80760 -255.767 -100.445 68.3061 -13.3302 -173.766 -285.896 68.7655 -202.431 33.4781 GPRESSURE: 80760 -234.642 -89.6866 127.476 23.7372 -125.406 -348.492 25.9826 -121.617 63.3437 PRESSAVG: 80760 -111.002 -66.8648 -26.9128 -21.421 74.623 -97.033 -0.869885 -8.70761 93.5781 GPRESSAVG: 80760 -116.689 -64.0172 -25.0702 -20.5776 76.8754 -92.6324 -0.679398 -10.6519 97.2805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80760 CPU: 212.023, 0.0025529/step Wall: 212.023, 0.0025529/step, 0.000170193 hours remaining, 208.511719 MB of memory in use. ENERGY: 80760 427.9868 1303.6086 1710.5465 70.7387 -247610.5812 26388.2020 88.9746 0.0000 21901.1840 -195719.3400 189.9384 -217620.5241 -195655.9811 190.7659 -132.0184 -98.9013 535487.3161 19.0665 19.1556 PRESSURE: 80800 60.7484 101.682 -105.684 233.909 159.199 -67.9461 -133.794 13.8645 135.516 GPRESSURE: 80800 96.5761 89.7777 -31.7648 295.484 210.391 -92.3324 -123.041 9.7573 144.796 PRESSAVG: 80800 -55.1522 -41.5678 -48.2291 71.7539 -14.397 -76.4258 -67.3209 9.23742 46.7615 GPRESSAVG: 80800 -51.851 -46.4393 -48.8067 71.0108 -16.979 -84.7552 -61.7486 8.13435 45.0908 TIMING: 80800 CPU: 212.125, 0.00255963/step Wall: 212.125, 0.00255963/step, 0.000142202 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: 80800 431.7565 1292.5317 1723.2744 65.0728 -247816.1900 26622.6499 85.4164 0.0000 21877.9677 -195717.5206 189.7371 -217595.4883 -195656.9122 189.7325 118.4877 150.5876 535131.5921 -7.5959 -7.9131 PRESSURE: 80840 -139.821 -72.1848 -20.1873 57.31 91.1978 -120.302 -69.434 -54.5077 73.061 GPRESSURE: 80840 -89.8328 -62.5371 16.5713 68.3787 110.168 -97.367 -92.0952 -65.2907 106.974 PRESSAVG: 80840 -156.477 -24.1932 4.87771 109.421 58.9937 -57.3995 -25.2586 19.0182 76.2454 GPRESSAVG: 80840 -159.501 -20.1377 4.15872 108.113 65.8985 -50.8088 -21.2006 14.3395 72.1436 TIMING: 80840 CPU: 212.228, 0.00257031/step Wall: 212.228, 0.00257031/step, 0.000114236 hours remaining, 208.511719 MB of memory in use. ENERGY: 80840 420.9228 1310.8850 1699.2239 70.1078 -247850.1374 26641.0791 89.7000 0.0000 21931.8912 -195686.3276 190.2047 -217618.2188 -195620.0951 190.0483 8.1460 42.4364 535537.6874 -7.0795 -7.1531 PRESSURE: 80880 87.78 74.7011 32.4786 163.067 -23.8662 41.4107 -51.2068 78.7108 165.411 GPRESSURE: 80880 163.529 3.547 45.872 229.436 -24.918 -15.1375 -85.4098 139.795 196.746 PRESSAVG: 80880 -68.9975 -19.1485 -26.0604 93.2568 -3.91813 -59.1915 -97.4039 -10.578 67.6173 GPRESSAVG: 80880 -61.5373 -24.1231 -21.9817 93.9886 -9.35639 -55.2528 -106.775 -6.42443 66.3783 TIMING: 80880 CPU: 212.33, 0.00255057/step Wall: 212.33, 0.00255057/step, 8.50192e-05 hours remaining, 208.511719 MB of memory in use. ENERGY: 80880 410.0912 1304.5576 1701.4758 66.2315 -247902.1638 26564.2974 87.9659 0.0000 22063.9199 -195703.6247 191.3498 -217767.5447 -195633.8729 191.0734 76.4416 111.7855 535116.8388 -1.7661 -1.5051 PRESSURE: 80920 -29.9713 -33.9524 -63.2587 11.1444 -26.5034 -139.67 -148.311 -111.65 -4.43436 GPRESSURE: 80920 8.08099 -121.753 -14.94 1.26952 -13.225 -67.3709 -216.278 -117.43 52.3331 PRESSAVG: 80920 -18.1345 4.4456 68.5591 68.297 -25.524 -4.05708 -13.2603 26.7132 129.423 GPRESSAVG: 80920 -19.0956 4.69513 64.3864 69.4423 -27.4807 -8.35809 -10.5811 27.7128 132.447 TIMING: 80920 CPU: 212.433, 0.00257226/step Wall: 212.433, 0.00257226/step, 5.71614e-05 hours remaining, 208.511719 MB of memory in use. ENERGY: 80920 421.8070 1295.0899 1686.7556 58.9989 -247443.2454 26338.1045 87.6739 0.0000 21859.3283 -195695.4873 189.5754 -217554.8156 -195627.9275 189.8232 -20.3030 15.7297 535330.7725 28.5882 28.6235 PRESSURE: 80960 -224.363 -23.3038 -25.3642 -54.9954 -19.7354 4.16468 -51.3906 12.0168 79.5994 GPRESSURE: 80960 -200.259 -37.2814 -60.0339 -85.8462 38.9806 -12.7371 -59.7593 39.2515 99.932 PRESSAVG: 80960 -72.8942 1.21249 -51.5216 7.22717 58.886 -85.8823 -113.994 -68.2032 -34.5757 GPRESSAVG: 80960 -74.6698 6.80975 -48.8617 0.532768 61.1608 -85.6714 -114.289 -71.6222 -35.2989 TIMING: 80960 CPU: 212.535, 0.00256759/step Wall: 212.535, 0.00256759/step, 2.85287e-05 hours remaining, 208.511719 MB of memory in use. ENERGY: 80960 424.1920 1293.1877 1685.6380 68.9304 -247624.8998 26431.2678 94.0325 0.0000 21988.0876 -195639.5638 190.6921 -217627.6514 -195572.6295 189.8127 -54.8331 -20.4487 534945.6571 -16.1946 -16.2693 PRESSURE: 81000 -131.534 195.788 -21.0383 139.016 -35.3121 -127.013 71.6697 -130.588 31.5034 GPRESSURE: 81000 -100.262 219.664 -49.018 142.698 9.49008 -77.2704 100.231 -163.019 51.6062 PRESSAVG: 81000 -105.575 -11.9892 10.1564 -63.0006 -14.1351 -44.9945 52.8594 -51.7023 98.3035 GPRESSAVG: 81000 -109.285 -24.3922 8.04863 -52.4118 -15.9111 -43.0877 58.5924 -49.5145 104.246 TIMING: 81000 CPU: 212.64, 0.00261953/step Wall: 212.64, 0.00261952/step, 0 hours remaining, 208.511719 MB of memory in use. ENERGY: 81000 412.3296 1280.6842 1690.2183 64.3017 -247299.7599 26316.4357 85.5196 0.0000 21778.6757 -195671.5952 188.8760 -217450.2709 -195608.1983 189.2389 -45.1141 -13.0552 535103.9417 -7.1356 -6.9832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 194 TCL: Setting parameter langevinpistontemp to 194 TCL: Running for 600 steps PRESSURE: 81000 -130.289 193.571 -19.6003 136.798 -38.3415 -128.889 73.1078 -132.463 27.9763 GPRESSURE: 81000 -100.576 219.089 -49.4353 142.124 9.38095 -77.0392 99.8137 -162.787 51.553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 81000 412.3296 1280.6842 1690.2183 64.3017 -247299.7608 26316.4356 85.5196 0.0000 21778.0057 -195672.2661 188.8702 -217450.2718 -195606.9950 188.8702 -46.8848 -13.2141 535103.9417 -46.8848 -13.2141 PRESSURE: 81040 237.719 -80.5323 -1.81023 -54.9763 170.036 11.2136 104.919 28.9957 77.36 GPRESSURE: 81040 253.784 -85.538 13.5143 -60.0723 188.057 14.3705 80.6593 -12.9731 140.523 PRESSAVG: 81040 -46.1243 -28.3202 -16.7711 -54.2198 65.9896 -21.565 86.5417 -14.6108 -53.3879 GPRESSAVG: 81040 -43.1734 -14.3292 -10.9583 -63.4924 60.1093 -30.8794 80.0004 -11.743 -50.8257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81040 CPU: 212.767, 0.00257622/step Wall: 212.767, 0.00257622/step, 0.000400745 hours remaining, 208.636719 MB of memory in use. ENERGY: 81040 427.1692 1296.8961 1683.9710 64.0314 -247860.2956 26691.6664 83.9165 0.0000 21966.2308 -195646.4142 190.5025 -217612.6449 -195581.5093 189.7105 161.7051 194.1213 534459.5927 -11.1742 -11.2966 PRESSURE: 81080 -306.777 50.817 -41.84 85.344 -174.984 -80.4742 50.1493 -95.8537 -326.491 GPRESSURE: 81080 -336.235 7.22707 -87.8091 104.78 -84.4309 -25.5792 134.866 -103.086 -291.104 PRESSAVG: 81080 14.06 -53.8557 -46.4206 -6.13735 -9.96161 -68.6133 62.8264 -60.8973 -39.9679 GPRESSAVG: 81080 13.0258 -53.1765 -50.4896 -9.57047 -3.91736 -65.2806 76.7343 -59.0647 -45.9128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81080 CPU: 212.87, 0.00256512/step Wall: 212.87, 0.00256512/step, 0.000370517 hours remaining, 208.636719 MB of memory in use. ENERGY: 81080 422.0915 1295.3450 1700.8734 72.8952 -247399.4392 26206.8927 84.7981 0.0000 21955.1324 -195661.4108 190.4063 -217616.5432 -195595.9570 189.7190 -269.4170 -237.2565 534483.6670 -11.9565 -12.2681 PRESSURE: 81120 -123.011 -102.768 41.9204 -111.406 -25.2097 -145.888 80.0739 -163.013 337.268 GPRESSURE: 81120 -81.9097 -14.7468 46.5383 -66.3342 13.4594 -135.974 124.391 -178.315 352.716 PRESSAVG: 81120 -25.6644 -41.1189 -4.98609 -33.3985 28.4681 -66.6161 67.873 -90.7999 15.0773 GPRESSAVG: 81120 -26.8153 -50.8409 -1.90976 -26.3204 31.1937 -65.0123 56.5834 -95.1495 13.7734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81120 CPU: 212.973, 0.00257625/step Wall: 212.973, 0.00257625/step, 0.0003435 hours remaining, 208.636719 MB of memory in use. ENERGY: 81120 414.8726 1315.6237 1697.2391 71.1625 -247570.5841 26477.2172 78.2475 0.0000 21945.1753 -195571.0462 190.3199 -217516.2215 -195504.1636 190.0325 63.0156 94.7552 533994.0645 5.9603 6.0506 PRESSURE: 81160 150.816 -85.853 -42.8184 -96.6234 -52.2457 -162.064 -38.2852 -177.671 -105.817 GPRESSURE: 81160 191.368 -95.5967 -61.8053 -93.5751 -28.057 -131.856 -9.29209 -232.195 -66.2523 PRESSAVG: 81160 -35.8441 -23.3634 -19.9809 -32.0591 96.3394 -123.543 4.75847 -149.057 -39.6542 GPRESSAVG: 81160 -35.5355 -10.4685 -18.3129 -37.1328 89.767 -127.782 3.43651 -144.385 -33.3275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81160 CPU: 213.075, 0.00256597/step Wall: 213.075, 0.00256597/step, 0.000313618 hours remaining, 208.636719 MB of memory in use. ENERGY: 81160 417.7379 1274.7108 1700.8140 66.4381 -247430.2540 26400.3559 80.4028 0.0000 21948.6457 -195541.1489 190.3500 -217489.7946 -195478.0508 190.2002 -2.4156 32.3529 534201.2431 6.9470 6.9680 PRESSURE: 81200 -257.209 47.0327 57.1377 67.3055 -57.7124 -81.9171 3.26763 -40.125 -135.768 GPRESSURE: 81200 -233.7 -22.7759 39.3773 101.42 -43.9811 -65.0744 42.2583 -44.6418 -62.539 PRESSAVG: 81200 -34.9812 -54.1685 17.1943 -54.6273 -53.175 -47.3425 -8.6733 -28.189 36.162 GPRESSAVG: 81200 -32.7799 -58.3786 11.7816 -48.9106 -50.7711 -45.7004 -7.28752 -23.7413 30.7186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81200 CPU: 213.177, 0.0025503/step Wall: 213.177, 0.0025503/step, 0.000283366 hours remaining, 208.636719 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: 81200 421.1860 1316.0559 1685.5750 60.8664 -247283.4294 26249.4159 82.3874 0.0000 21958.6202 -195509.3226 190.4365 -217467.9428 -195436.9329 190.1794 -150.2296 -113.4069 534282.3958 -17.3314 -17.6108 PRESSURE: 81240 -204.679 120.47 -105.515 197.782 122.125 -203.058 -112.949 -132.988 105.504 GPRESSURE: 81240 -140.87 88.3649 -42.5782 137.335 146.447 -185.612 -167.944 -132.932 126.46 PRESSAVG: 81240 -121.131 43.8477 54.8126 100.626 89.4767 -44.8918 23.3025 14.4501 73.346 GPRESSAVG: 81240 -122.547 38.3702 52.7374 98.8804 91.2183 -42.3766 28.8912 10.3363 74.1704 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81240 CPU: 213.28, 0.00256512/step Wall: 213.28, 0.00256512/step, 0.000256512 hours remaining, 208.636719 MB of memory in use. ENERGY: 81240 447.3563 1284.6994 1694.9584 59.0796 -247342.3724 26405.3815 86.4530 0.0000 21850.8222 -195513.6221 189.5017 -217364.4443 -195451.7772 190.0790 7.6502 44.0124 533693.3286 13.8971 14.2806 PRESSURE: 81280 -142.799 -140.802 55.1714 -65.0815 -148.918 -62.1 114.956 1.72776 -52.69 GPRESSURE: 81280 -116.056 -119.212 21.4733 -118.656 -116.001 -41.7648 97.1777 -13.4914 -13.8267 PRESSAVG: 81280 -80.2512 -20.8777 -63.5133 62.9439 -11.15 -33.0216 -31.7882 30.9735 151.656 GPRESSAVG: 81280 -83.1213 -21.5202 -56.8739 64.4911 -5.7432 -36.7287 -40.5444 28.0879 149.045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81280 CPU: 213.383, 0.0025698/step Wall: 213.383, 0.0025698/step, 0.000228427 hours remaining, 208.636719 MB of memory in use. ENERGY: 81280 434.6848 1294.8964 1695.2178 62.9553 -247326.5822 26264.0670 82.7981 0.0000 21979.1558 -195512.8070 190.6146 -217491.9628 -195447.0358 190.2190 -114.8024 -81.9613 534232.8950 20.0849 20.0603 PRESSURE: 81320 -107.151 -63.8846 79.489 -65.2418 18.4665 -16.8432 117.525 70.3287 251.253 GPRESSURE: 81320 -81.4711 6.84359 28.544 -123.451 77.8646 -18.5664 111.827 117.487 269.98 PRESSAVG: 81320 -166.684 -28.2514 67.9895 -4.10923 -0.480936 -135.353 116.349 -50.8222 141.551 GPRESSAVG: 81320 -168.72 -16.4617 60.786 -7.3329 -3.04106 -137.358 121.139 -42.9937 146.194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81320 CPU: 213.485, 0.0025505/step Wall: 213.485, 0.0025505/step, 0.000198372 hours remaining, 208.636719 MB of memory in use. ENERGY: 81320 399.6510 1271.2228 1695.0555 75.1644 -247476.5109 26514.2181 78.5229 0.0000 21964.8066 -195477.8697 190.4902 -217442.6763 -195412.3837 190.2315 54.1895 88.7912 534596.5050 -8.5381 -8.5223 PRESSURE: 81360 45.5677 -11.4471 -36.9282 -22.1022 -51.042 -111.262 -10.7681 -65.2813 88.6265 GPRESSURE: 81360 111.484 -23.1813 16.1474 -48.7733 -17.8882 -17.5097 6.66775 -109.391 102.593 PRESSAVG: 81360 63.3599 -6.75132 -23.0441 -10.2521 -42.6352 -40.6998 13.0215 20.6444 78.0625 GPRESSAVG: 81360 71.616 -17.5543 -18.011 -10.0163 -50.4119 -32.2198 11.523 17.5909 77.4356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81360 CPU: 213.587, 0.00255979/step Wall: 213.587, 0.00255978/step, 0.000170652 hours remaining, 208.636719 MB of memory in use. ENERGY: 81360 429.8390 1276.0851 1700.8873 72.1242 -247419.6850 26341.7041 88.5190 0.0000 22027.6099 -195482.9165 191.0349 -217510.5264 -195417.8741 190.2603 27.7174 65.3963 534109.1601 32.9291 32.8799 PRESSURE: 81400 -52.6738 125.077 -123.395 61.2662 89.6164 21.0543 -134.112 35.8711 88.7502 GPRESSURE: 81400 64.3378 164.109 -115.243 67.2598 81.4963 15.3233 -156.629 47.785 88.9338 PRESSAVG: 81400 -54.9861 50.8794 -14.5959 16.882 -22.6795 30.5017 1.5614 61.2734 80.308 GPRESSAVG: 81400 -57.6028 54.6815 -23.2762 15.8342 -21.7991 23.7122 3.40521 62.0218 81.3743 TIMING: 81400 CPU: 213.689, 0.00254951/step Wall: 213.689, 0.00254951/step, 0.000141639 hours remaining, 208.636719 MB of memory in use. ENERGY: 81400 414.7140 1324.0362 1719.1322 59.1756 -247465.4051 26360.0296 83.6773 0.0000 22020.3328 -195484.3074 190.9717 -217504.6402 -195416.3009 190.4689 41.8976 78.2560 534004.9217 0.8808 0.6575 PRESSURE: 81440 -108.218 -2.82486 -45.3965 -73.2747 2.08656 44.1711 -140.939 35.8876 335.011 GPRESSURE: 81440 -97.079 26.3632 9.90483 -113.07 31.4918 14.7016 -152.574 -4.4598 391.133 PRESSAVG: 81440 -50.6287 15.3564 -35.5942 -50.8025 10.3219 -42.6459 -89.5828 -38.6948 64.8505 GPRESSAVG: 81440 -50.6972 3.59821 -31.364 -46.3907 12.7785 -35.2169 -85.8874 -45.6111 62.7508 TIMING: 81440 CPU: 213.792, 0.00257395/step Wall: 213.792, 0.00257395/step, 0.000114398 hours remaining, 208.636719 MB of memory in use. ENERGY: 81440 405.2881 1303.6289 1695.6993 66.1814 -247315.2041 26364.2844 78.5490 0.0000 21963.6445 -195437.9285 190.4801 -217401.5730 -195370.4838 190.6850 76.2930 108.5153 533324.3096 8.1812 8.2774 PRESSURE: 81480 -221.545 155.438 94.839 173.039 81.6651 -8.91859 -49.3389 20.7355 -187.77 GPRESSURE: 81480 -166.629 125.81 -1.02839 125.723 74.7057 -77.0243 29.6983 0.537735 -139.273 PRESSAVG: 81480 -42.2789 44.6718 65.0989 22.4856 -45.2633 -32.3354 -60.9516 -25.9849 207.071 GPRESSAVG: 81480 -46.2759 51.2224 65.1342 21.483 -39.1939 -43.5321 -57.821 -21.5974 204.477 TIMING: 81480 CPU: 213.895, 0.00257487/step Wall: 213.895, 0.00257487/step, 8.58289e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 81480 423.1436 1322.5579 1686.7619 69.2092 -247174.3001 26154.4534 86.0084 0.0000 21969.6134 -195462.5523 190.5319 -217432.1657 -195391.1573 190.4630 -109.2168 -77.0655 533431.5202 39.8429 39.6689 PRESSURE: 81520 76.8559 1.47957 -8.63449 36.8755 -90.082 -52.5144 -126.617 -7.51615 31.9003 GPRESSURE: 81520 108.525 -25.4956 -2.34848 -3.37244 -80.2419 -11.0703 -67.4519 -33.4038 89.0556 PRESSAVG: 81520 80.7444 0.57305 6.25457 17.4426 -122.228 -88.834 -128.965 -44.3151 -13.2118 GPRESSAVG: 81520 78.946 1.5691 8.85389 19.0603 -123.911 -84.7145 -130.428 -43.0389 -10.1683 TIMING: 81520 CPU: 213.998, 0.00257765/step Wall: 213.998, 0.00257765/step, 5.72812e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 81520 439.8771 1339.9066 1707.1490 66.9381 -247422.7979 26295.1187 89.8344 0.0000 22010.4414 -195473.5326 190.8860 -217483.9739 -195405.2315 190.1626 6.2247 39.1131 533253.3079 -18.2319 -18.3777 PRESSURE: 81560 167.033 -37.7477 4.28065 -27.5519 -31.2188 5.7623 -19.5492 48.1245 -39.1714 GPRESSURE: 81560 196.061 -19.3105 28.5728 65.3407 -8.37709 20.5488 -60.2993 31.3238 23.6685 PRESSAVG: 81560 121.578 19.8443 34.002 38.5081 -72.2535 -87.4245 -36.2077 -37.4401 -3.59879 GPRESSAVG: 81560 122.461 27.6619 38.2209 35.3556 -79.5402 -79.5683 -40.4139 -38.4824 2.37349 TIMING: 81560 CPU: 214.101, 0.0025657/step Wall: 214.101, 0.0025657/step, 2.85078e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 81560 400.7849 1295.3725 1692.1086 69.7873 -247286.5080 26392.6652 84.7247 0.0000 21902.7454 -195448.3194 189.9520 -217351.0648 -195380.8021 190.4922 32.2145 70.4508 533383.7685 15.2418 15.0982 PRESSURE: 81600 -61.4047 100.886 81.6763 186.283 -59.6255 -83.5169 70.0939 -69.1405 -1.4504 GPRESSURE: 81600 -61.3846 72.9688 108.629 157.297 -10.4807 -88.298 84.4857 -118.142 53.1987 PRESSAVG: 81600 28.9583 66.3046 5.88926 107.035 -106.048 -96.558 -10.1221 -77.681 -62.0143 GPRESSAVG: 81600 33.1356 58.4179 1.21177 110.999 -101.609 -100.306 -12.9681 -78.401 -71.1449 TIMING: 81600 CPU: 214.203, 0.00255191/step Wall: 214.203, 0.00255191/step, 0 hours remaining, 208.636719 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: 81600 439.8621 1308.9038 1702.4165 65.9777 -247171.7209 26230.7524 85.6051 0.0000 21932.4929 -195405.7104 190.2100 -217338.2033 -195336.7637 190.7741 -40.8269 -6.2222 533393.0966 -46.3680 -46.5396 TCL: Setting parameter langevintemp to 195 TCL: Setting parameter langevinpistontemp to 195 TCL: Running for 600 steps PRESSURE: 81600 -66.8579 99.9095 82.214 185.307 -62.0779 -86.5617 70.6314 -72.1851 -2.93255 GPRESSURE: 81600 -61.1206 72.7366 108.892 157.065 -9.99458 -88.7095 84.7488 -118.554 53.5457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81600 439.8621 1308.9038 1702.4165 65.9777 -247171.7206 26230.7524 85.6051 0.0000 21931.8277 -195406.3754 190.2042 -217338.2031 -195342.1312 190.2042 -43.9561 -5.8565 533393.0966 -43.9561 -5.8565 PRESSURE: 81640 49.5055 -25.9524 -93.8405 169.816 25.371 -77.302 -89.1796 -69.9025 70.98 GPRESSURE: 81640 104.553 -43.4617 -119.708 161.044 26.2919 -93.2889 -93.1395 -19.6933 127.313 PRESSAVG: 81640 120.504 -93.4387 2.77366 46.7296 -69.3504 -102.52 -6.39144 -87.2583 50.399 GPRESSAVG: 81640 114.713 -91.4219 5.74441 47.4129 -69.0235 -97.6233 -9.84765 -86.4818 56.5559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81640 CPU: 214.311, 0.00256909/step Wall: 214.311, 0.00256909/step, 0.000399636 hours remaining, 208.636719 MB of memory in use. ENERGY: 81640 440.1433 1275.8045 1701.1482 61.2895 -247077.1111 26273.7670 90.8305 0.0000 21884.4241 -195349.7041 189.7931 -217234.1282 -195279.1918 191.1050 48.6188 86.0527 533427.4243 33.8509 34.0817 PRESSURE: 81680 163.503 -32.4924 -115.623 208.859 -46.1704 33.6179 -47.9008 48.3461 -59.5268 GPRESSURE: 81680 190.758 -11.5449 -184.093 171.606 -5.7693 35.4998 12.8106 20.6426 -26.804 PRESSAVG: 81680 -5.79956 -60.8589 -166.117 170.127 -17.4255 -8.22594 -125.207 2.17201 19.1661 GPRESSAVG: 81680 -3.75338 -56.084 -166.218 169.259 -16.3349 -8.08338 -116.173 4.99624 15.9558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81680 CPU: 214.414, 0.00257143/step Wall: 214.414, 0.00257143/step, 0.000371429 hours remaining, 208.636719 MB of memory in use. ENERGY: 81680 430.8269 1271.4115 1695.8813 73.8292 -247044.1442 26216.6927 93.2969 0.0000 21936.1634 -195326.0424 190.2418 -217262.2058 -195265.1596 190.8427 19.2687 52.7283 533301.4824 -1.3530 -1.3775 PRESSURE: 81720 -52.9078 -5.70489 -105.285 185.069 -235.713 -132.728 -24.9165 -112.864 129.13 GPRESSURE: 81720 52.9022 21.6113 -120.996 214.833 -251.082 -75.1602 -60.7345 -62.1476 146.269 PRESSAVG: 81720 90.4262 -24.089 -68.7823 208.131 -55.1931 -38.8072 5.18666 -17.0196 -22.4815 GPRESSAVG: 81720 94.5434 -27.4792 -73.229 209.836 -57.6261 -52.3814 5.78227 -7.21338 -24.6187 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81720 CPU: 214.517, 0.00255967/step Wall: 214.517, 0.00255967/step, 0.000341289 hours remaining, 208.636719 MB of memory in use. ENERGY: 81720 442.8085 1263.6797 1705.1486 64.2356 -247365.8663 26281.4269 93.6269 0.0000 22181.4160 -195333.5241 192.3687 -217514.9401 -195263.7571 191.4773 -53.1636 -17.3036 533399.0389 4.2505 4.0995 PRESSURE: 81760 105.734 -82.5673 -107.158 -56.0272 -30.1998 -158.928 -102.84 -104.589 104.094 GPRESSURE: 81760 127.987 -92.5029 -126.14 -37.1568 17.6859 -145.801 -29.0876 -92.4442 135.659 PRESSAVG: 81760 -34.1686 -59.2388 -22.7296 46.7477 -38.9687 -100.469 25.6101 -63.232 136.633 GPRESSAVG: 81760 -37.5319 -60.2165 -26.9303 44.1591 -37.4125 -91.2148 23.2332 -76.4999 138.025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81760 CPU: 214.619, 0.00255742/step Wall: 214.619, 0.00255742/step, 0.000312574 hours remaining, 208.636719 MB of memory in use. ENERGY: 81760 431.8101 1325.4636 1694.7980 68.0268 -247508.8878 26435.3446 86.8391 0.0000 22156.9362 -195309.6694 192.1564 -217466.6056 -195241.2786 191.2718 59.8760 93.7773 533336.9170 21.1652 21.0268 PRESSURE: 81800 -254.894 65.6493 127.435 -50.2508 -63.6222 -55.8441 83.7493 20.7243 156.775 GPRESSURE: 81800 -180.138 72.8928 198.327 -52.6632 -43.1321 -86.6093 -38.5895 9.13693 173.314 PRESSAVG: 81800 -10.3556 52.2476 11.3595 -10.5919 -81.0635 -121.334 -8.14262 -57.6076 87.507 GPRESSAVG: 81800 -14.3898 51.9763 16.8006 -9.48992 -78.4429 -127.325 -2.56313 -59.6679 88.8783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81800 CPU: 214.722, 0.00257258/step Wall: 214.722, 0.00257258/step, 0.000285842 hours remaining, 208.636719 MB of memory in use. ENERGY: 81800 410.4554 1308.3606 1696.7466 66.3262 -247074.1158 26223.5214 91.1527 0.0000 22041.3123 -195236.2404 191.1537 -217277.5528 -195167.4308 191.3600 -53.9138 -16.6518 533589.9201 -1.3040 -1.3181 PRESSURE: 81840 -102.877 -72.72 -81.6994 -139.803 121.695 -207.604 -195.31 -117.882 249.565 GPRESSURE: 81840 -81.513 -31.8418 -90.3952 -180.264 149.63 -208.508 -216.294 -128.218 308.839 PRESSAVG: 81840 -113.886 -10.2212 -33.7652 -105.373 -13.6175 -100.273 -109.785 -11.9465 65.4423 GPRESSAVG: 81840 -112.913 -11.0993 -30.8666 -104.487 -16.8634 -94.4539 -121.432 -13.8243 67.7858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81840 CPU: 214.825, 0.00258313/step Wall: 214.825, 0.00258313/step, 0.000258313 hours remaining, 208.636719 MB of memory in use. ENERGY: 81840 433.3108 1324.6060 1704.6596 65.0859 -247413.0373 26424.7485 91.4857 0.0000 22120.1629 -195248.9780 191.8375 -217369.1408 -195181.7963 191.0704 89.4613 125.6522 532875.0435 -20.6872 -20.6636 PRESSURE: 81880 264.734 -109.056 172.116 -128.215 115.904 -81.2167 61.1854 -45.769 120.97 GPRESSURE: 81880 283.325 -120.821 17.6187 -127.065 134.674 -98.0331 115.391 -70.3703 193.694 PRESSAVG: 81880 41.5539 -20.6993 46.6077 -64.4421 -75.8986 -139.194 -74.0534 -66.2506 149.244 GPRESSAVG: 81880 47.2708 -10.1189 50.2245 -67.4812 -76.0474 -142.411 -67.7034 -64.0612 142.199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81880 CPU: 214.928, 0.00257185/step Wall: 214.928, 0.00257185/step, 0.000228609 hours remaining, 208.636719 MB of memory in use. ENERGY: 81880 435.6787 1286.2596 1714.2164 70.6267 -247311.2373 26439.0869 85.6129 0.0000 22044.6954 -195235.0607 191.1830 -217279.7561 -195166.8322 191.2004 167.2026 203.8978 532658.4909 38.2997 37.8075 PRESSURE: 81920 -140.927 48.8305 54.6344 96.6127 -40.831 2.13223 13.8578 5.32184 37.25 GPRESSURE: 81920 -95.1516 29.0866 41.0699 74.3585 -45.4225 -22.1079 18.1734 -50.9417 100.322 PRESSAVG: 81920 -124.594 -6.11688 -1.77204 8.94507 -0.514216 -61.2196 -83.3197 -46.6876 3.36966 GPRESSAVG: 81920 -127.508 -17.583 -8.38861 12.668 3.07819 -62.1752 -82.4155 -42.9487 3.14096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81920 CPU: 215.031, 0.00256981/step Wall: 215.031, 0.00256981/step, 0.000199874 hours remaining, 208.636719 MB of memory in use. ENERGY: 81920 411.2883 1340.3037 1708.5151 69.4294 -247083.5070 26203.3317 81.5257 0.0000 22048.6872 -195220.4257 191.2176 -217269.1129 -195151.7841 191.0712 -48.1693 -13.4175 533142.6018 -40.5794 -40.4296 PRESSURE: 81960 84.2723 81.6396 43.4691 190.723 6.22324 4.08769 70.765 36.6002 228.703 GPRESSURE: 81960 130.939 79.1538 25.8918 151.999 30.5097 -74.7073 13.0133 99.8519 275.369 PRESSAVG: 81960 -22.0179 17.192 47.4519 103.464 -63.3902 -85.3549 41.1403 -71.4347 150.954 GPRESSAVG: 81960 -27.097 17.1551 40.9972 100.638 -62.8975 -85.2252 45.2859 -67.9321 155.575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81960 CPU: 215.133, 0.00256594/step Wall: 215.133, 0.00256594/step, 0.000171063 hours remaining, 208.636719 MB of memory in use. ENERGY: 81960 418.9132 1314.6100 1701.2550 71.9634 -247251.1364 26369.4272 84.4393 0.0000 22089.2591 -195201.2694 191.5695 -217290.5285 -195134.6900 191.0876 106.3996 145.6059 532832.2403 21.8488 21.8602 WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES PRESSURE: 82000 -28.0459 31.3454 32.0288 92.9016 -105.82 -68.1687 131.515 -30.3889 -68.091 GPRESSURE: 82000 -21.8797 6.39249 18.4545 134.943 -71.3887 -173.871 128.721 -20.9602 -4.77087 PRESSAVG: 82000 -36.2409 7.73297 121.223 105.9 -41.6837 23.4905 192.74 58.9881 39.2878 GPRESSAVG: 82000 -31.8593 8.8679 125.932 100.438 -47.2544 24.7819 194.059 56.546 40.305 TIMING: 82000 CPU: 215.289, 0.00388288/step Wall: 215.289, 0.00388287/step, 0.000215715 hours remaining, 208.636719 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: 82000 430.6232 1328.7105 1690.1604 67.8150 -247043.5654 26194.1477 89.5860 0.0000 22078.0652 -195164.4574 191.4724 -217242.5226 -195103.0973 191.4166 -67.3190 -32.6798 533604.1735 -12.8789 -12.9362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 PRESSURE: 82040 -224.294 -108.474 -84.5105 -117.64 -253.04 82.1638 -7.59718 104.413 68.1678 GPRESSURE: 82040 -164.231 -73.0852 -98.3577 -170.989 -227.839 91.1646 -60.2021 100.596 98.9426 PRESSAVG: 82040 115.32 97.4092 6.60665 120.723 -79.0252 -49.5438 99.9124 -26.9756 32.8962 GPRESSAVG: 82040 109.466 99.4795 5.75047 127.181 -77.6078 -46.4451 94.9661 -24.8236 35.9934 TIMING: 82040 CPU: 215.394, 0.00263895/step Wall: 215.394, 0.00263896/step, 0.000117287 hours remaining, 208.636719 MB of memory in use. ENERGY: 82040 424.6086 1288.1108 1696.3555 71.0815 -246960.6232 26132.3152 84.5412 0.0000 22098.6074 -195165.0031 191.6506 -217263.6105 -195099.1886 191.1820 -136.3885 -97.7094 533959.3649 23.0637 22.6173 PRESSURE: 82080 87.5639 96.146 -57.9107 80.3893 -93.3778 -99.0927 -63.0719 -34.142 -202.065 GPRESSURE: 82080 122.589 30.6164 -47.8757 26.8612 -29.4029 -74.9024 -101.024 -68.3875 -191.743 PRESSAVG: 82080 -136.912 -80.1824 -12.0531 -95.1507 -12.8808 -108.296 21.9336 -65.3459 6.8921 GPRESSAVG: 82080 -135.129 -85.8053 -7.14499 -87.83 -12.8192 -104.668 14.9509 -70.3834 4.01588 TIMING: 82080 CPU: 215.497, 0.00255999/step Wall: 215.497, 0.00255999/step, 8.53329e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 82080 439.2230 1304.6927 1704.6208 67.5271 -246870.8523 26136.0961 94.5878 0.0000 22045.2415 -195078.8633 191.1878 -217124.1048 -195012.0336 190.8170 -69.2931 -32.8523 533598.7410 -47.6336 -47.9776 PRESSURE: 82120 -120.17 -74.3257 -99.5828 -5.37704 -223.781 -143.018 -86.4516 -61.0296 53.7779 GPRESSURE: 82120 -67.8855 -90.5044 -76.1058 -76.1849 -197.138 -128.467 -109.887 -105.179 80.4432 PRESSAVG: 82120 20.6756 -25.7695 -62.528 1.31619 -8.86351 -126.737 -71.9177 -55.3065 37.6893 GPRESSAVG: 82120 22.4685 -21.0623 -69.2835 -9.40143 -8.52654 -121.299 -63.8194 -58.4101 34.8328 TIMING: 82120 CPU: 215.599, 0.00256537/step Wall: 215.599, 0.00256537/step, 5.70083e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 82120 442.0999 1306.1384 1712.1058 74.8062 -246906.0359 26130.9002 84.3148 0.0000 22109.8953 -195045.7753 191.7485 -217155.6706 -194980.8640 191.9398 -96.7245 -61.5268 533689.1231 16.5005 16.2582 PRESSURE: 82160 -514.283 -184.992 -45.5884 -39.8798 -11.0168 -231.465 88.6379 -131.768 -61.7651 GPRESSURE: 82160 -447.998 -259.57 -34.538 -56.4118 -6.99728 -172.822 -35.7279 -93.9138 -19.1101 PRESSAVG: 82160 -123.9 -92.2944 -84.198 7.3284 69.3671 -68.357 -14.6449 26.0309 100.99 GPRESSAVG: 82160 -122.337 -94.2686 -77.2717 6.97974 64.779 -73.2788 -24.1609 26.9517 102.935 TIMING: 82160 CPU: 215.701, 0.00254706/step Wall: 215.701, 0.00254706/step, 2.83007e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 82160 438.2731 1337.6892 1711.6009 65.5647 -246831.3177 26145.3742 91.7418 0.0000 22051.0781 -194989.9957 191.2384 -217041.0738 -194928.9266 192.3851 -195.6883 -158.0352 534214.7314 15.4859 15.1258 PRESSURE: 82200 -11.8076 0.047859 -143.273 159.068 182.796 -88.7938 46.8638 -13.5395 -13.5505 GPRESSURE: 82200 64.0401 -5.43004 -161.065 219.738 239.262 -57.8054 37.8106 -27.1162 -36.3325 PRESSAVG: 82200 -128.182 -107.915 -135.758 69.8767 28.1743 -116.643 39.7759 -31.7794 -8.93308 GPRESSAVG: 82200 -128.367 -95.9145 -143.049 67.3122 29.0839 -123.389 47.4976 -26.2506 -10.0951 TIMING: 82200 CPU: 215.803, 0.00254582/step Wall: 215.803, 0.00254581/step, 0 hours remaining, 208.636719 MB of memory in use. ENERGY: 82200 387.0657 1339.1635 1700.9861 67.7454 -246973.1013 26379.5880 96.3714 0.0000 22073.3344 -194928.8468 191.4314 -217002.1812 -194860.4911 191.8997 52.4792 88.9898 534541.7652 -36.3137 -36.4595 TCL: Setting parameter langevintemp to 196 TCL: Setting parameter langevinpistontemp to 196 TCL: Running for 600 steps PRESSURE: 82200 -15.0956 -1.18236 -144.729 157.837 184.691 -87.3307 45.4082 -12.0764 -10.6249 GPRESSURE: 82200 64.7132 -5.37629 -161.244 219.792 239.57 -57.8458 37.6315 -27.1566 -36.288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 82200 387.0657 1339.1635 1700.9861 67.7454 -246973.1013 26379.5881 96.3714 0.0000 22072.6830 -194929.4982 191.4258 -217002.1812 -194866.0215 191.4258 52.9902 89.3318 534541.7652 52.9902 89.3318 PRESSURE: 82240 139.623 -74.1072 19.4066 -30.1064 129.914 -16.2449 161.413 10.8009 77.2342 GPRESSURE: 82240 229.811 -50.6466 -19.6064 -44.3955 117.313 -16.2177 209.458 26.2335 99.7167 PRESSAVG: 82240 24.3988 -77.218 29.4974 9.77332 157.809 31.8818 193.095 87.1793 -41.0416 GPRESSAVG: 82240 23.2217 -91.1649 38.8883 25.7436 163.539 33.1283 194.703 80.1514 -45.3752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82240 CPU: 215.911, 0.00255346/step Wall: 215.911, 0.00255346/step, 0.000397205 hours remaining, 208.636719 MB of memory in use. ENERGY: 82240 413.1967 1313.3916 1702.0991 65.2015 -247214.7306 26557.7389 91.8594 0.0000 22148.3907 -194922.8528 192.0823 -217071.2435 -194860.7368 192.0837 115.5902 148.9469 534320.5873 47.0552 47.1285 PRESSURE: 82280 -495.698 -18.9075 63.7475 -10.7596 -223.217 66.4164 193.299 44.3248 -233.609 GPRESSURE: 82280 -432.313 -67.7998 101.835 23.9722 -172.044 102.646 268.635 64.3534 -236.812 PRESSAVG: 82280 -74.8035 17.2304 28.1219 51.4187 -7.69589 2.08469 162.326 -6.85017 9.25867 GPRESSAVG: 82280 -74.5053 22.1653 22.6383 43.7751 -8.93825 5.59667 159.398 -7.63753 11.2241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82280 CPU: 216.013, 0.00255933/step Wall: 216.013, 0.00255933/step, 0.000369681 hours remaining, 208.636719 MB of memory in use. ENERGY: 82280 420.2124 1352.5825 1707.6586 75.3159 -246466.8724 25823.1943 89.9983 0.0000 22093.7676 -194904.1428 191.6086 -216997.9104 -194835.4123 191.6375 -317.5077 -280.3895 535163.0261 -24.4136 -24.0731 PRESSURE: 82320 96.7403 52.1647 -75.6106 55.2337 -10.9908 -29.8342 -17.7405 -41.5133 146.145 GPRESSURE: 82320 90.9666 -9.95602 -45.5795 49.8271 18.3701 22.5926 25.5173 -29.7452 238.296 PRESSAVG: 82320 -2.7801 51.176 -30.5374 48.2293 -18.1352 -26.8828 71.5058 -42.8387 28.1849 GPRESSAVG: 82320 -8.33727 47.3212 -25.029 48.589 -15.1284 -29.3876 64.2761 -36.8969 30.3586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82320 CPU: 216.116, 0.00255502/step Wall: 216.116, 0.00255502/step, 0.00034067 hours remaining, 208.636719 MB of memory in use. ENERGY: 82320 419.0363 1302.0332 1703.9165 68.6511 -247160.6165 26532.1733 87.1631 0.0000 22137.0667 -194910.5762 191.9841 -217047.6429 -194851.1712 192.0424 77.2980 115.8774 533659.8802 2.4232 2.2976 PRESSURE: 82360 -402.03 -121.083 -24.3437 -72.2 -245.658 72.2693 -56.9953 46.3173 -314.095 GPRESSURE: 82360 -371.85 -108.096 -22.8445 -139.861 -194.237 21.6017 -92.7604 51.6016 -292.018 PRESSAVG: 82360 -44.2438 -44.2784 -37.4971 -19.4816 -6.56116 26.2583 -23.3759 9.53482 -47.8483 GPRESSAVG: 82360 -40.5474 -42.1473 -38.6616 -18.7126 -12.4941 26.9336 -21.9513 7.45207 -46.6497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82360 CPU: 216.218, 0.00257018/step Wall: 216.218, 0.00257018/step, 0.000314133 hours remaining, 208.636719 MB of memory in use. ENERGY: 82360 426.6334 1305.8089 1694.3489 70.3536 -246545.7430 25813.8004 86.0115 0.0000 22231.1173 -194917.6690 192.7998 -217148.7863 -194852.2088 192.4815 -320.5943 -286.0349 535020.0833 -32.8844 -33.2304 PRESSURE: 82400 245.952 30.1741 102.639 62.163 -52.4821 -12.9605 -3.07362 21.1788 51.8003 GPRESSURE: 82400 237.902 42.4974 148.255 62.5012 -2.44491 -37.2183 -72.3358 24.6121 110.943 PRESSAVG: 82400 68.8042 -61.8509 -17.7246 -25.5623 -34.8963 -1.6423 -96.6037 -5.57882 25.3254 GPRESSAVG: 82400 72.7574 -58.9191 -23.6146 -29.6892 -35.8496 -1.19934 -91.2156 -5.53587 22.3438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82400 CPU: 216.321, 0.00257436/step Wall: 216.321, 0.00257436/step, 0.00028604 hours remaining, 208.636719 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: 82400 420.9593 1306.9441 1708.0367 70.9487 -246947.9943 26263.7117 86.8789 0.0000 22209.2003 -194881.3147 192.6097 -217090.5150 -194814.0663 192.5006 81.7568 115.4667 534130.4048 19.7444 19.7505 PRESSURE: 82440 -186.4 19.2734 41.9784 120.995 -409.168 61.1094 -51.6957 146.484 -38.4391 GPRESSURE: 82440 -177.337 -47.3572 12.6386 112.138 -336.607 46.1907 -37.8073 105.885 -16.6837 PRESSAVG: 82440 -7.71527 17.248 -22.7735 95.0325 -109.882 38.2354 -122.905 101.366 45.2862 GPRESSAVG: 82440 -10.7734 13.5184 -23.0554 97.6186 -106.588 40.5662 -123.254 104.525 44.6851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82440 CPU: 216.424, 0.00256998/step Wall: 216.424, 0.00256998/step, 0.000256998 hours remaining, 208.636719 MB of memory in use. ENERGY: 82440 414.2388 1345.5852 1709.0570 64.9369 -246791.1604 26072.2818 84.5655 0.0000 22249.8427 -194850.6525 192.9622 -217100.4952 -194783.8534 192.3278 -211.3356 -176.8760 534325.3931 -24.1037 -24.2254 PRESSURE: 82480 -40.2315 -150.605 14.3397 -32.4066 -20.5255 -82.549 -24.1218 10.4981 43.9794 GPRESSURE: 82480 -27.8401 -111.513 60.8738 -80.3695 25.6373 -79.6071 48.2326 9.47185 81.9671 PRESSAVG: 82480 -8.04553 -104.625 33.5359 10.0574 -63.94 -87.3587 -40.3789 8.6528 81.5801 GPRESSAVG: 82480 -14.0084 -99.6117 33.6775 12.1961 -59.4419 -86.4351 -38.2123 10.5453 82.4976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82480 CPU: 216.527, 0.00255975/step Wall: 216.527, 0.00255975/step, 0.000227534 hours remaining, 208.636719 MB of memory in use. ENERGY: 82480 425.5400 1323.9774 1710.2871 70.8486 -246822.4396 26173.6835 92.9396 0.0000 22214.2186 -194810.9447 192.6532 -217025.1633 -194742.4996 192.3730 -5.5925 26.5881 533813.0264 3.1982 3.0158 PRESSURE: 82520 -217.883 27.4152 -84.1809 103.327 -36.4504 -81.5447 9.73447 3.30038 -45.9122 GPRESSURE: 82520 -132.561 51.9191 -61.2813 90.3123 -21.7839 -123.22 -35.2844 -33.2109 -46.7415 PRESSAVG: 82520 -148.105 -55.2411 -35.8389 36.0935 -84.517 -82.0855 -4.60747 8.62385 152.249 GPRESSAVG: 82520 -140.631 -55.4446 -29.5945 29.49 -88.6148 -90.999 -11.7029 7.70211 150.079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82520 CPU: 216.629, 0.00255629/step Wall: 216.629, 0.00255629/step, 0.000198822 hours remaining, 208.636719 MB of memory in use. ENERGY: 82520 435.1474 1322.3254 1715.7872 71.5620 -246562.7435 25921.4828 85.1927 0.0000 22246.0737 -194765.1724 192.9295 -217011.2461 -194698.5446 192.3656 -100.0819 -67.0289 533490.9109 -26.7909 -26.3892 PRESSURE: 82560 30.4174 -12.3224 81.1481 56.6388 92.4957 -141.376 256.663 -77.4519 243.853 GPRESSURE: 82560 71.9 13.4728 111.249 76.5834 70.7467 -86.0013 184.012 -48.7828 329.575 PRESSAVG: 82560 -170.285 -63.75 -52.2179 15.6429 25.2146 -28.078 91.5993 43.4855 165.855 GPRESSAVG: 82560 -174.661 -69.7266 -49.6898 21.29 26.0543 -26.3822 95.4316 48.4749 168.071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82560 CPU: 216.732, 0.00257865/step Wall: 216.732, 0.00257865/step, 0.00017191 hours remaining, 208.636719 MB of memory in use. ENERGY: 82560 427.3670 1329.2738 1709.2857 68.9064 -246916.9911 26381.2337 85.2582 0.0000 22181.8055 -194733.8607 192.3721 -216915.6662 -194665.0505 192.6975 122.2555 157.4073 533575.9034 6.9281 6.4879 PRESSURE: 82600 -203.824 -23.6446 -55.3451 -5.61655 -71.6837 -60.2945 91.4266 -68.2506 -26.9182 GPRESSURE: 82600 -136.707 -51.8345 -68.6026 -29.6103 -47.9736 -48.7915 155.629 -133.952 -25.8188 PRESSAVG: 82600 1.20105 -47.0553 -45.156 -10.414 31.9566 -54.5611 117.152 -27.0957 -17.5147 GPRESSAVG: 82600 0.749662 -47.1417 -48.8967 -8.97127 32.094 -51.6335 115.119 -29.9518 -16.4174 TIMING: 82600 CPU: 216.834, 0.00256146/step Wall: 216.834, 0.00256146/step, 0.000142304 hours remaining, 208.636719 MB of memory in use. ENERGY: 82600 432.0800 1318.8991 1715.9194 66.3081 -246579.8708 26047.1206 91.4768 0.0000 22165.5388 -194742.5280 192.2310 -216908.0667 -194674.7512 193.0562 -100.8087 -70.1664 534147.3237 5.2143 5.4754 PRESSURE: 82640 105.078 -101.71 -44.2966 -144.852 122.52 19.7476 55.8444 -44.9682 -97.4786 GPRESSURE: 82640 126.532 -37.4564 -95.5572 -192.445 154.667 58.8796 104.928 -59.9676 -39.4902 PRESSAVG: 82640 -116.82 -86.5958 -62.8035 -99.3908 63.761 7.88974 54.3217 -38.1073 33.0461 GPRESSAVG: 82640 -113.84 -88.3788 -64.8342 -100.556 62.3238 7.61963 64.1693 -44.1669 32.4334 TIMING: 82640 CPU: 216.937, 0.00257172/step Wall: 216.937, 0.00257172/step, 0.000114299 hours remaining, 208.636719 MB of memory in use. ENERGY: 82640 423.5165 1323.1881 1702.4684 73.9963 -246802.3975 26313.6532 88.6399 0.0000 22135.4437 -194741.4914 191.9700 -216876.9351 -194670.6496 192.4690 43.3732 80.5697 533743.8646 -6.6710 -6.3610 PRESSURE: 82680 -81.8177 -29.5091 -111.689 -51.3115 -18.7005 49.5339 -60.3226 3.1724 89.8114 GPRESSURE: 82680 -29.6894 -4.42873 -116.734 -22.0487 -3.69165 50.0685 -7.94092 22.3197 117.549 PRESSAVG: 82680 49.5417 3.71813 -75.6123 -26.1695 40.1282 -51.2244 0.737898 -112.654 39.1539 GPRESSAVG: 82680 52.4622 9.74132 -73.1208 -27.8763 36.5813 -52.1995 -6.96213 -112.554 39.3202 TIMING: 82680 CPU: 217.041, 0.00258281/step Wall: 217.041, 0.00258281/step, 8.60936e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 82680 431.2386 1324.8637 1720.6913 72.5183 -246732.4250 26066.3820 84.0964 0.0000 22337.6215 -194695.0132 193.7234 -217032.6347 -194623.0110 192.5862 -3.5689 28.0561 533448.2418 42.9413 42.7879 PRESSURE: 82720 258.187 -68.8943 38.3615 -54.2431 2.44034 -109.496 21.9281 -137.184 50.5273 GPRESSURE: 82720 277.404 -91.7759 23.5223 32.2543 21.6504 -100.234 46.3091 -90.8782 112.475 PRESSAVG: 82720 -29.7125 -114.385 -24.848 -112.35 50.6869 -4.46554 -1.77774 -37.0098 -7.91648 GPRESSAVG: 82720 -30.8977 -124.714 -17.0432 -103.174 55.6616 -3.45009 -10.6203 -33.7897 -11.88 TIMING: 82720 CPU: 217.144, 0.00258101/step Wall: 217.144, 0.00258101/step, 5.73558e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 82720 423.2760 1296.3006 1694.8333 62.4749 -246800.0149 26236.5387 78.3482 0.0000 22361.7979 -194646.4452 193.9331 -217008.2431 -194580.6995 192.6133 103.7183 137.1767 533112.9613 4.3527 4.2947 PRESSURE: 82760 -17.3924 -138.794 -10.5485 -43.7285 -138.677 -67.0802 -62.8167 -41.6051 -157.221 GPRESSURE: 82760 -31.8888 -67.2117 -3.95987 -71.8591 -73.2111 -75.8772 -41.7843 -28.522 -106.285 PRESSAVG: 82760 146.756 48.444 -61.205 97.8808 -74.4647 29.332 -101.55 21.6199 -49.1628 GPRESSAVG: 82760 147.167 53.563 -73.5303 88.9109 -76.9178 28.0759 -92.1926 22.211 -47.199 TIMING: 82760 CPU: 217.247, 0.0025704/step Wall: 217.247, 0.0025704/step, 2.856e-05 hours remaining, 208.636719 MB of memory in use. ENERGY: 82760 433.4535 1318.2273 1709.8870 70.1222 -246420.8509 25938.7342 81.4698 0.0000 22270.6292 -194598.3277 193.1424 -216868.9569 -194536.4327 193.0300 -104.4301 -70.4618 533580.3710 7.7096 7.6836 PRESSURE: 82800 163.984 -102.79 126.788 51.7887 -62.9545 67.5023 57.0492 162.943 1.34878 GPRESSURE: 82800 171.427 -120.59 191.62 43.8778 56.9551 120.43 11.3321 163.352 -11.6787 PRESSAVG: 82800 12.7967 -75.5357 7.47242 56.5684 -16.6223 -42.9104 -54.6777 21.5443 27.1125 GPRESSAVG: 82800 14.6154 -76.2835 8.78376 55.0518 -15.3569 -46.5349 -57.443 21.1153 24.5624 TIMING: 82800 CPU: 217.349, 0.00256943/step Wall: 217.349, 0.00256943/step, 0 hours remaining, 208.636719 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: 82800 431.3229 1306.2807 1720.3849 72.4866 -246660.1995 26193.1176 82.2867 0.0000 22267.2500 -194587.0699 193.1131 -216854.3199 -194519.5527 193.3133 34.1261 72.2346 533612.8019 7.7623 7.9403 TCL: Setting parameter langevintemp to 197 TCL: Setting parameter langevinpistontemp to 197 TCL: Running for 600 steps PRESSURE: 82800 168.101 -103.835 127.178 50.7444 -57.7244 69.555 57.4387 164.996 2.24903 GPRESSURE: 82800 171.615 -120.847 191.734 43.6207 57.2853 119.794 11.4455 162.717 -11.892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82800 431.3229 1306.2807 1720.3849 72.4866 -246660.1997 26193.1176 82.2867 0.0000 22266.5773 -194587.7429 193.1073 -216854.3202 -194522.2924 193.1073 37.5420 72.3362 533612.8019 37.5420 72.3362 PRESSURE: 82840 75.8793 90.7329 -40.1551 240.907 -286.135 74.1311 -86.8605 184.253 129.957 GPRESSURE: 82840 103.312 75.7563 21.6143 216.54 -277.974 159.402 -102.807 102.145 198.379 PRESSAVG: 82840 138.432 -42.1582 28.5501 112.877 -176.353 -67.504 -31.8636 39.656 66.8518 GPRESSAVG: 82840 134.487 -46.0028 34.9896 120.091 -174.07 -62.9127 -41.9433 36.6115 69.1326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82840 CPU: 217.458, 0.00257564/step Wall: 217.458, 0.00257564/step, 0.000400655 hours remaining, 208.636719 MB of memory in use. ENERGY: 82840 415.1232 1323.1809 1723.3666 62.4305 -246126.4491 25744.1398 86.8262 0.0000 22229.7864 -194541.5953 192.7882 -216771.3817 -194475.1276 193.1812 -26.7662 7.9059 534223.5370 9.6437 9.8498 PRESSURE: 82880 37.5741 28.6293 -149.398 139.628 -130.834 -142.404 -178.872 -49.7486 68.9956 GPRESSURE: 82880 109.37 87.2619 -116.943 66.844 -127.589 -127.165 -227.189 -27.3787 89.4698 PRESSAVG: 82880 37.3219 47.445 -109.316 180.683 -252.661 -25.8395 -146.599 71.6635 80.8968 GPRESSAVG: 82880 42.1466 63.7603 -113.705 172.052 -257.469 -26.3698 -142.46 69.7928 80.5533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82880 CPU: 217.561, 0.00256501/step Wall: 217.561, 0.00256501/step, 0.000370502 hours remaining, 208.636719 MB of memory in use. ENERGY: 82880 422.1040 1332.9351 1717.9660 74.0230 -246572.4696 26065.7872 89.3413 0.0000 22331.5410 -194538.7720 193.6707 -216870.3130 -194471.9633 192.9486 -8.0881 23.7503 533824.4307 -44.8142 -44.9229 PRESSURE: 82920 49.8322 -101.338 -28.9184 -127.463 -101.953 -17.6418 -5.90799 68.4807 25.4626 GPRESSURE: 82920 123.884 -95.905 -2.20879 -137.441 -89.6329 18.6982 14.2737 65.5431 41.279 PRESSAVG: 82920 129.456 39.2751 -111.481 96.647 -162.811 -9.87894 -106.397 77.5831 73.4064 GPRESSAVG: 82920 121.925 29.0505 -109.855 101.865 -157.939 -8.52901 -106.6 76.9277 76.6084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82920 CPU: 217.663, 0.00256587/step Wall: 217.663, 0.00256587/step, 0.000342116 hours remaining, 208.636719 MB of memory in use. ENERGY: 82920 443.6331 1318.1591 1716.7826 75.0387 -246471.3952 25974.6652 81.9778 0.0000 22369.0294 -194492.1093 193.9958 -216861.1387 -194419.9779 194.0498 -8.8862 25.1768 533918.4645 13.3505 13.5314 PRESSURE: 82960 86.8101 244.424 -216.583 164.471 119.326 -193.135 -133.486 -120.643 -49.7554 GPRESSURE: 82960 126.145 252.566 -200.487 214.636 172.347 -202.014 -142.446 -97.6867 -35.3247 PRESSAVG: 82960 124.665 23.5548 -64.1893 -43.7398 -86.8693 -53.3848 -11.8462 32.7534 5.84073 GPRESSAVG: 82960 132.527 26.2394 -77.1943 -48.7301 -89.5841 -51.008 -1.35335 32.5193 0.806076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82960 CPU: 217.766, 0.00255878/step Wall: 217.766, 0.00255878/step, 0.000312739 hours remaining, 208.636719 MB of memory in use. ENERGY: 82960 423.3547 1308.6485 1695.3767 73.0084 -246625.9490 26210.1272 85.6457 0.0000 22350.1983 -194479.5895 193.8325 -216829.7878 -194408.9445 193.4478 52.1269 87.7222 533796.9179 14.5455 14.5831 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES PRESSURE: 83000 95.7985 -109.044 -75.3237 -208.689 -261.634 26.5813 2.8037 87.0855 -168.604 GPRESSURE: 83000 43.9556 -117.21 -74.5281 -207.759 -192.052 41.5606 25.8522 53.2173 -73.78 PRESSAVG: 83000 -4.79044 23.3178 -76.6159 -79.2464 -35.704 -61.5987 7.907 8.94662 -78.5485 GPRESSAVG: 83000 -9.3976 13.2621 -67.3845 -73.9632 -35.0409 -62.1987 -3.06956 10.9692 -74.4999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83000 CPU: 217.893, 0.00318716/step Wall: 217.893, 0.00318715/step, 0.000354128 hours remaining, 208.761719 MB of memory in use. ENERGY: 83000 439.5409 1290.9918 1713.5113 69.9594 -246556.0359 26072.1162 79.5360 0.0000 22424.4874 -194465.8929 194.4768 -216890.3803 -194400.1160 193.7626 -111.4799 -73.9590 533668.5555 -39.6810 -39.6461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83040 148.13 -71.591 -106.485 -93.1427 9.7804 61.7155 -43.3795 91.2778 17.2001 GPRESSURE: 83040 204.902 -44.0844 -82.8703 -97.9063 16.2601 77.5838 0.523358 70.3167 69.0475 PRESSAVG: 83040 152.696 -76.6661 -42.2412 -140.405 -133.712 -34.5792 30.0738 3.39634 102.856 GPRESSAVG: 83040 154.272 -67.1251 -42.7614 -144.949 -135.765 -35.4869 32.9476 3.18841 103.848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83040 CPU: 218.003, 0.00273577/step Wall: 218.003, 0.00273578/step, 0.000273578 hours remaining, 208.761719 MB of memory in use. ENERGY: 83040 431.0973 1274.7072 1730.8731 70.3272 -246531.2998 26169.5974 88.8127 0.0000 22362.5173 -194403.3675 193.9393 -216765.8848 -194334.9577 194.2027 58.3700 96.7364 532989.2736 40.6132 40.7852 PRESSURE: 83080 15.1208 -221.531 81.8179 -210.842 -351.591 -93.1012 124.203 -75.7422 47.5651 GPRESSURE: 83080 48.3124 -264.925 102.476 -264.898 -267.532 -163.109 110.489 -79.8823 45.0384 PRESSAVG: 83080 -51.2181 -120.236 30.1751 -120.613 -63.3872 -79.6408 75.5417 -53.6916 97.9939 GPRESSAVG: 83080 -47.718 -121.003 37.5349 -125.296 -64.162 -85.1168 75.4617 -48.922 95.5506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83080 CPU: 218.106, 0.00258084/step Wall: 218.106, 0.00258084/step, 0.000229408 hours remaining, 208.761719 MB of memory in use. ENERGY: 83080 448.2401 1314.2773 1699.0874 72.9985 -246259.9185 25924.3104 85.4552 0.0000 22382.8004 -194332.7492 194.1153 -216715.5496 -194268.5649 194.4736 -96.3018 -58.0605 533832.2929 -5.5371 -5.4432 PRESSURE: 83120 197.803 -40.0876 -93.4525 -33.9816 116.808 -96.7781 -36.4189 -95.0392 196.093 GPRESSURE: 83120 241.575 -59.876 -138.588 -80.0503 111.286 -117.441 -49.1588 -122.232 259.916 PRESSAVG: 83120 85.7345 -84.3862 -46.468 -85.2703 -74.2173 -154.278 12.6621 -135.398 89.0279 GPRESSAVG: 83120 83.9097 -90.8294 -55.737 -69.1339 -69.3899 -147.137 18.2612 -139.345 84.8716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83120 CPU: 218.21, 0.00259394/step Wall: 218.21, 0.00259394/step, 0.000201751 hours remaining, 208.761719 MB of memory in use. ENERGY: 83120 404.9481 1330.0988 1711.4934 76.4671 -246532.8959 26276.4127 82.4624 0.0000 22354.8457 -194296.1678 193.8728 -216651.0135 -194227.0118 194.4397 170.2346 204.2590 533171.0008 33.5150 33.1305 PRESSURE: 83160 -59.5374 77.9237 85.6375 83.881 -136.973 23.8439 172.909 35.915 85.9691 GPRESSURE: 83160 -39.8482 61.6923 91.3453 25.396 -68.5069 -7.95366 128.156 26.5937 114.408 PRESSAVG: 83160 42.285 -61.3265 48.1508 -59.7706 -119.168 -17.0514 115.156 -15.9003 54.2576 GPRESSAVG: 83160 38.6727 -59.8372 56.5029 -59.4944 -122.152 -26.9718 106.285 -18.2365 60.4977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83160 CPU: 218.313, 0.00258542/step Wall: 218.313, 0.00258542/step, 0.000172361 hours remaining, 208.761719 MB of memory in use. ENERGY: 83160 442.2580 1329.3005 1695.5655 65.9085 -246369.7968 26096.0608 81.5473 0.0000 22354.3152 -194304.8409 193.8682 -216659.1562 -194237.4941 193.8337 -36.8471 2.0174 532838.5275 -7.5418 -7.6607 PRESSURE: 83200 50.3935 -14.5008 18.4927 -0.72762 -45.1095 -87.7866 80.7924 -66.3608 87.5336 GPRESSURE: 83200 74.2911 3.7436 -59.3023 -86.2031 -11.0707 -58.0345 129.862 -70.9024 132.004 PRESSAVG: 83200 -30.7217 49.4679 29.1111 57.0203 -13.1582 -117.158 101.376 -95.0787 40.6313 GPRESSAVG: 83200 -33.301 56.0315 18.7743 47.7268 -9.56279 -100.871 107.518 -96.447 39.4043 TIMING: 83200 CPU: 218.416, 0.00256852/step Wall: 218.416, 0.00256852/step, 0.000142695 hours remaining, 208.761719 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: 83200 430.3600 1343.0108 1686.8192 68.5364 -246272.4692 25954.6476 83.0688 0.0000 22378.3778 -194327.6486 194.0769 -216706.0264 -194255.5545 193.6283 30.9392 65.0748 533046.3622 -1.0829 -1.1532 PRESSURE: 83240 18.2082 -98.6229 17.4631 -54.1092 105.062 83.7482 4.82126 90.3582 121.5 GPRESSURE: 83240 75.0736 -76.9974 24.4184 -58.7325 120.194 27.0279 -1.97328 110.99 159.664 PRESSAVG: 83240 -12.9227 20.9866 16.9993 46.9992 -20.962 9.72839 49.9529 20.8177 -13.5607 GPRESSAVG: 83240 -11.4969 24.583 19.5356 40.055 -19.5052 -1.37585 43.2956 24.7011 -15.4865 TIMING: 83240 CPU: 218.519, 0.00256561/step Wall: 218.519, 0.00256561/step, 0.000114027 hours remaining, 208.761719 MB of memory in use. ENERGY: 83240 426.2545 1317.8165 1696.7105 73.7313 -246509.6119 26260.3023 86.0442 0.0000 22312.8455 -194335.9069 193.5086 -216648.7524 -194269.4797 193.5503 81.5902 118.3105 532804.8978 -15.8151 -15.4962 PRESSURE: 83280 -105.032 2.38244 -82.3045 52.9962 16.3663 -0.94996 -185.497 14.3094 49.0398 GPRESSURE: 83280 -89.4088 -28.9726 -127.535 116.601 59.9741 -60.6914 -128.712 53.7262 98.7209 PRESSAVG: 83280 -104.021 -43.2406 -29.1369 12.6721 6.66538 38.9032 -90.8088 43.3987 163.937 GPRESSAVG: 83280 -100.406 -37.4059 -29.7546 8.3391 4.8351 38.8335 -87.0121 46.8688 162.33 TIMING: 83280 CPU: 218.621, 0.00255703/step Wall: 218.621, 0.00255703/step, 8.52343e-05 hours remaining, 208.761719 MB of memory in use. ENERGY: 83280 452.1842 1330.7519 1705.2526 64.0333 -246401.7044 26093.0608 83.0529 0.0000 22359.8965 -194313.4721 193.9166 -216673.3686 -194243.9162 194.4271 -13.2085 23.0954 533179.5047 22.1938 22.2531 PRESSURE: 83320 -272.071 -58.7241 -5.01505 -66.6779 -145.274 -31.244 -73.1965 47.5231 166.645 GPRESSURE: 83320 -228.086 -22.7602 6.80407 -97.0897 -104.336 -73.5857 -78.7326 79.0228 192.396 PRESSAVG: 83320 -171.497 1.84306 -4.67009 20.6872 -1.12466 41.4649 -110.655 89.4113 126.28 GPRESSAVG: 83320 -173.548 -6.64465 -1.76678 27.1922 -4.64534 36.5923 -104.638 81.8366 131.05 TIMING: 83320 CPU: 218.723, 0.00256111/step Wall: 218.723, 0.00256111/step, 5.69135e-05 hours remaining, 208.761719 MB of memory in use. ENERGY: 83320 461.1723 1313.3015 1697.8646 74.6782 -246295.5816 26037.6869 84.5340 0.0000 22247.2829 -194379.0611 192.9400 -216626.3440 -194307.7048 193.2918 -83.5667 -46.6757 532577.4437 -15.4471 -15.7144 PRESSURE: 83360 -211.54 -84.0661 12.7516 -88.5544 -159.41 -57.3075 -13.9338 48.9414 85.0587 GPRESSURE: 83360 -122.648 -143.118 17.8974 -116.155 -155.669 -27.6886 -43.0157 68.692 93.3041 PRESSAVG: 83360 -20.8467 -50.2846 82.3434 -48.8539 12.3821 -37.845 51.2449 63.3532 144.662 GPRESSAVG: 83360 -17.6813 -54.7168 81.4321 -43.1046 12.3925 -34.7486 56.5115 72.9751 142.608 TIMING: 83360 CPU: 218.826, 0.00255725/step Wall: 218.826, 0.00255725/step, 2.84139e-05 hours remaining, 208.761719 MB of memory in use. ENERGY: 83360 421.6482 1338.2751 1704.2248 72.2999 -246307.9414 25969.8279 86.9664 0.0000 22341.7329 -194372.9662 193.7591 -216714.6991 -194308.8131 193.1820 -95.2969 -61.6709 532821.4029 45.3992 45.7730 PRESSURE: 83400 43.9316 -21.1659 -67.7341 -2.98629 -283.226 -96.9864 -71.6939 20.1664 44.0275 GPRESSURE: 83400 111.92 25.3836 -29.9513 -11.9889 -254.792 -104.831 -95.0371 43.0332 50.5743 PRESSAVG: 83400 17.2984 -83.4699 10.3142 -88.488 -170.026 -78.6274 -7.6511 38.9777 73.0165 GPRESSAVG: 83400 15.1861 -76.7907 5.55254 -93.2291 -167.572 -78.6024 -12.246 36.0649 72.2176 TIMING: 83400 CPU: 218.928, 0.00255117/step Wall: 218.928, 0.00255117/step, 0 hours remaining, 208.761719 MB of memory in use. ENERGY: 83400 456.8412 1323.5723 1692.5265 75.3047 -246066.7715 25839.5032 82.3319 0.0000 22206.5793 -194390.1122 192.5870 -216596.6916 -194324.7177 193.8508 -65.0890 -30.7658 532646.8520 -26.5705 -26.7229 TCL: Setting parameter langevintemp to 198 TCL: Setting parameter langevinpistontemp to 198 TCL: Running for 600 steps PRESSURE: 83400 43.239 -19.5751 -66.2134 -1.39562 -282.118 -98.3345 -70.1734 18.8179 45.6222 GPRESSURE: 83400 112.48 25.1824 -29.6483 -12.1902 -254.968 -104.222 -94.7342 43.6419 50.4365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 83400 456.8412 1323.5723 1692.5265 75.3047 -246066.7717 25839.5033 82.3319 0.0000 22205.9051 -194390.7867 192.5811 -216596.6918 -194326.7135 192.5811 -64.4189 -30.6836 532646.8520 -64.4189 -30.6836 PRESSURE: 83440 155.251 -0.964532 -17.4989 95.9861 332.941 35.0812 11.4948 161.711 61.0479 GPRESSURE: 83440 244.014 34.0269 -62.825 42.3202 331.105 72.7071 13.0919 147.525 81.5766 PRESSAVG: 83440 33.213 -77.3094 0.530481 -21.9145 -12.2948 -50.1928 10.6577 65.9142 79.1224 GPRESSAVG: 83440 37.3729 -77.1443 10.4964 -26.2905 -17.2051 -46.9114 4.35249 58.9632 80.0991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83440 CPU: 219.036, 0.00256714/step Wall: 219.036, 0.00256714/step, 0.000399333 hours remaining, 208.761719 MB of memory in use. ENERGY: 83440 421.2122 1319.3003 1702.0643 65.9929 -246303.2955 26157.1678 82.0260 0.0000 22192.5036 -194363.0284 192.4649 -216555.5320 -194295.9760 193.2734 183.0799 218.8985 532055.2222 33.3469 33.4223 PRESSURE: 83480 -81.6074 -170.385 65.9376 -59.0457 -567.064 -187.611 101.711 -68.8372 -209.739 GPRESSURE: 83480 -19.2007 -126.854 140.285 -56.9182 -533.257 -135.432 10.5019 -32.2446 -191.149 PRESSAVG: 83480 102.457 -93.5263 25.598 20.5886 -85.3258 -60.2691 56.8835 69.676 -8.66782 GPRESSAVG: 83480 100.419 -94.2958 17.7642 24.3259 -79.8803 -56.6383 64.0361 65.0319 -11.7156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83480 CPU: 219.139, 0.00256639/step Wall: 219.139, 0.00256639/step, 0.000370701 hours remaining, 208.761719 MB of memory in use. ENERGY: 83480 443.8619 1303.7031 1708.0190 73.0291 -245833.5809 25487.5322 82.9526 0.0000 22443.3704 -194291.1125 194.6405 -216734.4829 -194223.1554 193.8390 -286.1369 -247.8688 533006.6469 2.8210 2.9410 PRESSURE: 83520 11.5779 4.20352 131.208 82.9655 23.6225 36.0017 215.232 112.967 -98.9197 GPRESSURE: 83520 88.659 40.7731 72.1179 96.5515 52.7456 24.1974 209.519 170.28 -97.8368 PRESSAVG: 83520 -21.8653 13.5763 24.6587 115.664 -15.9526 -72.2171 92.8363 26.7872 73.6098 GPRESSAVG: 83520 -20.5969 8.61871 23.5239 123.714 -21.2943 -69.0333 97.4866 31.1189 77.2678 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83520 CPU: 219.242, 0.00258097/step Wall: 219.242, 0.00258097/step, 0.000344129 hours remaining, 208.761719 MB of memory in use. ENERGY: 83520 440.2095 1295.6281 1712.0755 69.8507 -246307.0909 26003.9648 83.8627 0.0000 22414.0945 -194287.4052 194.3867 -216701.4997 -194216.2092 194.2875 -21.2398 14.5226 532328.9850 11.9306 11.7922 PRESSURE: 83560 6.68644 148.275 13.0443 145.529 -164.261 -138.157 61.5992 -99.7796 116.814 GPRESSURE: 83560 37.1274 141.315 62.7027 156.939 -135.415 -118.835 45.0492 -48.2216 171.234 PRESSAVG: 83560 80.1889 24.9443 14.8538 49.8195 -56.7132 -42.0082 78.5926 7.56074 -55.115 GPRESSAVG: 83560 79.2408 33.5465 28.5525 38.6636 -48.9449 -41.9117 68.9588 8.67765 -61.3318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83560 CPU: 219.344, 0.00256169/step Wall: 219.344, 0.00256169/step, 0.000313096 hours remaining, 208.761719 MB of memory in use. ENERGY: 83560 407.5242 1358.7770 1718.0473 71.5297 -246129.8881 25907.9386 85.0737 0.0000 22293.1531 -194287.8444 193.3378 -216580.9975 -194222.0270 193.5394 -13.5868 24.3152 532570.7588 -10.5464 -10.3453 PRESSURE: 83600 -404.236 -56.5831 107.279 -17.601 -123.452 11.7379 170.267 42.6561 159.942 GPRESSURE: 83600 -323.178 -108.804 150.179 28.3502 -127.867 -70.9275 178.039 106.532 188.397 PRESSAVG: 83600 -130.812 15.0296 72.7013 26.7829 35.7177 -23.7715 145.053 10.8324 164.043 GPRESSAVG: 83600 -133.91 5.99541 65.7195 33.6698 33.872 -30.5033 138.228 24.8536 167.423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83600 CPU: 219.448, 0.00258905/step Wall: 219.448, 0.00258905/step, 0.000287672 hours remaining, 208.761719 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: 83600 426.9350 1316.0145 1718.4099 65.9135 -246044.8783 25871.1870 86.7797 0.0000 22338.9702 -194220.6684 193.7351 -216559.6386 -194153.1514 193.8696 -122.5818 -87.5493 533112.7323 22.9831 22.4615 PRESSURE: 83640 -121.75 25.9256 17.3938 133.375 -170.712 -109.551 62.9062 -61.5122 54.4455 GPRESSURE: 83640 -1.68195 -33.1233 -38.0741 157.969 -140.015 -95.7995 150.927 -1.19622 13.4681 PRESSAVG: 83640 -188.271 -20.9648 22.1587 58.8735 -103.31 -67.9654 66.3643 -34.6543 210.333 GPRESSAVG: 83640 -185.72 -22.0231 21.6939 57.7517 -105.679 -65.5212 76.865 -46.2496 209.693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83640 CPU: 219.551, 0.00256414/step Wall: 219.551, 0.00256413/step, 0.000256413 hours remaining, 208.761719 MB of memory in use. ENERGY: 83640 446.4627 1289.0775 1714.4482 64.1053 -245976.3409 25816.4732 82.7103 0.0000 22418.9872 -194144.0765 194.4291 -216563.0637 -194077.9010 194.0509 -79.3388 -42.7429 533240.8338 -27.0827 -27.2355 PRESSURE: 83680 -287.212 100.881 -3.72535 173.201 -188.092 -84.5275 69.7737 -29.884 -19.8102 GPRESSURE: 83680 -214.867 102.324 -35.861 187.571 -143.025 -170.661 13.7145 14.1112 -20.2113 PRESSAVG: 83680 -41.5908 15.5225 -46.2974 108.333 -29.0313 21.8563 12.9791 83.8912 -2.22249 GPRESSAVG: 83680 -40.9546 18.8797 -50.9223 102.082 -29.3969 19.1556 5.98158 84.5385 -1.01157 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83680 CPU: 219.653, 0.002559/step Wall: 219.653, 0.002559/step, 0.000227467 hours remaining, 208.761719 MB of memory in use. ENERGY: 83680 435.2577 1292.6169 1722.9567 63.9213 -245894.3193 25787.2703 85.3323 0.0000 22392.5041 -194114.4599 194.1994 -216506.9640 -194053.3538 194.7352 -165.0381 -126.0346 533265.9322 -24.2815 -23.7877 PRESSURE: 83720 311.138 -43.6545 -88.5832 -27.3465 -33.127 -33.3148 -81.2986 -38.4584 265.218 GPRESSURE: 83720 329.821 -13.0177 -176.125 -4.34721 27.1315 -25.5611 -43.0526 21.9043 287.204 PRESSAVG: 83720 29.7556 51.3595 -88.6393 101.916 -61.8667 -46.03 -40.9771 -25.5762 46.6314 GPRESSAVG: 83720 26.4351 52.8619 -92.4211 107.915 -58.9419 -42.9828 -33.1299 -19.1692 45.5924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83720 CPU: 219.755, 0.00256488/step Wall: 219.755, 0.00256488/step, 0.000199491 hours remaining, 208.761719 MB of memory in use. ENERGY: 83720 429.6576 1340.5006 1710.0573 68.5478 -246296.8109 26184.0666 86.6345 0.0000 22338.6303 -194138.7163 193.7322 -216477.3466 -194067.7889 194.3113 181.0761 214.7190 532424.1249 4.8401 4.3618 PRESSURE: 83760 -224.286 -66.5189 139.735 -59.2884 -181.819 -106.444 63.1059 -114.806 -176.289 GPRESSURE: 83760 -148.936 -23.2652 136.621 -12.242 -138.679 -79.9853 25.1528 -99.8317 -179.186 PRESSAVG: 83760 -32.5141 -148.135 -16.0327 -139.152 -17.616 -14.2285 -54.7474 -25.9065 3.44978 GPRESSAVG: 83760 -30.0073 -146.574 -10.2183 -140.795 -17.894 -16.1542 -60.8339 -36.2566 0.724884 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83760 CPU: 219.858, 0.00256327/step Wall: 219.858, 0.00256327/step, 0.000170885 hours remaining, 208.761719 MB of memory in use. ENERGY: 83760 426.5889 1324.3140 1703.7795 77.6060 -245903.1491 25725.5137 80.8738 0.0000 22479.0194 -194085.4537 194.9497 -216564.4731 -194018.8696 194.5598 -194.1313 -155.6006 533794.6144 -15.5601 -15.7255 PRESSURE: 83800 -170.613 -12.357 71.2077 -16.6176 -84.1194 -22.8328 5.13583 -3.28583 -98.5979 GPRESSURE: 83800 -116.449 34.919 21.9724 -31.5211 -94.6706 4.3737 20.7336 -58.9149 -41.6757 PRESSAVG: 83800 193.765 -48.0992 -7.57886 -53.3508 -147.714 14.0691 -81.8399 21.105 -3.10801 GPRESSAVG: 83800 192.69 -56.6361 -9.07573 -46.2041 -150.982 10.9567 -73.5929 33.7401 0.699845 TIMING: 83800 CPU: 219.96, 0.00255974/step Wall: 219.96, 0.00255974/step, 0.000142208 hours remaining, 208.761719 MB of memory in use. ENERGY: 83800 425.1903 1322.1201 1721.8596 72.2545 -245829.9754 25662.9645 81.3197 0.0000 22499.4337 -194044.8331 195.1268 -216544.2668 -193974.5263 194.4394 -117.7768 -84.2650 533623.8633 14.3142 14.1357 PRESSURE: 83840 2.67904 -186.131 39.7848 -183.155 -82.8743 -86.2565 34.9799 -58.8657 73.8012 GPRESSURE: 83840 50.6375 -162.154 -3.56304 -236.896 -34.9033 -3.17261 43.512 -150.005 88.0866 PRESSAVG: 83840 -61.6824 -147.404 116.309 -139.248 19.5587 -17.658 79.7515 11.7993 -8.03344 GPRESSAVG: 83840 -59.7365 -138.55 117.924 -149.043 22.0898 -18.8106 72.9272 1.42097 -12.613 TIMING: 83840 CPU: 220.063, 0.00256506/step Wall: 220.063, 0.00256506/step, 0.000114003 hours remaining, 208.761719 MB of memory in use. ENERGY: 83840 420.8744 1328.6201 1695.4022 71.5565 -245969.9047 25931.1724 80.2255 0.0000 22423.8699 -194018.1837 194.4714 -216442.0536 -193954.4204 194.2323 -2.1313 34.6069 533468.2438 -16.7190 -16.7532 PRESSURE: 83880 31.0218 -89.1999 95.6062 -111.498 112.826 51.3377 95.3834 75.8968 7.45741 GPRESSURE: 83880 67.1821 -95.9054 118.869 -73.7748 161.62 62.4113 47.7034 75.329 25.4934 PRESSAVG: 83880 5.04911 -63.6753 9.36026 -73.9392 0.595004 -7.99599 6.10952 18.4247 75.8293 GPRESSAVG: 83880 4.74852 -68.3857 2.69724 -69.8686 1.8648 -2.31322 6.52808 16.5138 74.5233 TIMING: 83880 CPU: 220.166, 0.00256555/step Wall: 220.166, 0.00256555/step, 8.55183e-05 hours remaining, 208.761719 MB of memory in use. ENERGY: 83880 427.8853 1313.6621 1696.9045 62.3328 -246047.0151 26065.0364 84.2166 0.0000 22376.6598 -194020.3177 194.0620 -216396.9774 -193950.3840 193.8543 50.4352 84.7651 533143.6153 27.1578 27.0455 PRESSURE: 83920 -141.106 -16.3687 -191.66 -57.8514 59.1937 64.7831 -220.139 71.7464 168.022 GPRESSURE: 83920 -148.199 -13.0901 -130.971 -65.4311 110.536 39.1368 -213.544 36.4961 232.21 PRESSAVG: 83920 -32.4581 -81.7264 -88.0674 -122.235 16.9865 51.5159 -100.329 65.4367 39.8711 GPRESSAVG: 83920 -33.0781 -77.8327 -78.2814 -127.019 13.7142 52.6013 -95.5504 71.3096 43.7359 TIMING: 83920 CPU: 220.269, 0.00257428/step Wall: 220.269, 0.00257428/step, 5.72063e-05 hours remaining, 208.761719 MB of memory in use. ENERGY: 83920 411.6399 1345.6564 1716.5409 72.7626 -245988.3713 26059.1608 80.0440 0.0000 22314.3781 -193988.1886 193.5219 -216302.5667 -193920.8335 194.2955 28.7031 64.8491 533468.8446 8.1332 8.1240 PRESSURE: 83960 -59.8151 -14.1223 -9.45385 -12.1344 -190.675 -3.06347 -54.9831 -12.316 -261.945 GPRESSURE: 83960 0.413505 -47.3737 -2.06491 -26.7835 -181.105 -42.1758 -31.1687 -20.3199 -228.791 PRESSAVG: 83960 2.61695 43.0677 -86.0718 21.1354 -37.5833 -73.9501 -132.798 -66.8025 -0.634664 GPRESSAVG: 83960 5.06065 33.4961 -88.8496 30.849 -41.7934 -81.0518 -139.761 -71.2984 0.746242 TIMING: 83960 CPU: 220.371, 0.00255446/step Wall: 220.371, 0.00255446/step, 2.83829e-05 hours remaining, 208.761719 MB of memory in use. ENERGY: 83960 440.3076 1367.7411 1704.8838 72.4284 -245608.2569 25709.4244 87.4874 0.0000 22302.2555 -193923.7287 193.4167 -216225.9842 -193858.7992 194.0323 -170.8119 -136.4943 533698.4185 -11.8670 -11.9955 PRESSURE: 84000 -219.298 124.538 58.1526 115.93 -347.613 153.07 -9.41413 142.998 69.635 GPRESSURE: 84000 -169.607 189.935 56.3278 60.0173 -341.26 155.96 -35.7651 122.109 119.27 PRESSAVG: 84000 -30.3348 33.7968 5.82329 44.3288 -82.6677 118.053 -51.9321 100.968 75.6615 GPRESSAVG: 84000 -38.1268 40.7166 2.2233 43.1567 -78.1479 119.381 -44.3756 103.493 79.0218 TIMING: 84000 CPU: 220.474, 0.00259296/step Wall: 220.474, 0.00259296/step, 0 hours remaining, 208.761719 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: 84000 435.6009 1320.3618 1691.4603 67.6803 -245613.4443 25666.2011 93.7022 0.0000 22423.1985 -193915.2392 194.4656 -216338.4377 -193847.1651 194.2545 -165.7586 -130.5322 533705.0182 -12.4470 -12.4176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 199 TCL: Setting parameter langevinpistontemp to 199 TCL: Running for 600 steps PRESSURE: 84000 -220.157 123.57 55.2249 114.962 -344.526 153.892 -12.3414 143.82 68.8482 GPRESSURE: 84000 -169.713 190.125 56.0478 60.2076 -340.816 155.833 -36.0447 121.982 119.36 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 435.6009 1320.3618 1691.4603 67.6803 -245613.4455 25666.2010 93.7022 0.0000 22422.5143 -193915.9247 194.4597 -216338.4390 -193849.6302 194.4597 -165.2782 -130.3895 533705.0182 -165.2782 -130.3895 PRESSURE: 84040 -3.82177 103.685 12.5397 134.115 -62.4884 71.8496 -77.0205 75.2566 -40.7024 GPRESSURE: 84040 38.4498 27.7669 -22.1799 154.253 -43.454 -4.00747 -99.1723 153.461 7.09601 PRESSAVG: 84040 71.4927 69.5532 2.12347 75.957 -42.2194 55.5377 -87.2182 49.3395 7.50472 GPRESSAVG: 84040 70.4378 73.5932 7.33365 73.2303 -43.0806 64.9766 -96.3031 45.9737 9.94365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84040 CPU: 220.615, 0.00256611/step Wall: 220.615, 0.00256611/step, 0.000399173 hours remaining, 208.761719 MB of memory in use. ENERGY: 84040 424.8044 1341.6213 1704.4612 71.3694 -245940.7655 25914.1819 96.4440 0.0000 22480.0283 -193907.8549 194.9585 -216387.8832 -193843.1503 194.3602 -35.6709 0.6973 533650.1114 12.2593 12.4336 PRESSURE: 84080 28.9922 68.254 37.4431 139.277 -46.6498 85.0674 -45.1079 79.1435 -36.5704 GPRESSURE: 84080 50.8227 32.3176 38.835 207.736 -7.69131 71.6038 -25.5226 107.115 18.6722 PRESSAVG: 84080 53.9136 44.2341 17.161 99.4239 -102.778 -46.5875 -70.0705 -49.4935 6.50662 GPRESSAVG: 84080 54.405 40.5797 17.0879 104.257 -100.344 -52.4783 -60.6738 -40.7415 3.77435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84080 CPU: 220.717, 0.00256236/step Wall: 220.717, 0.00256236/step, 0.000370118 hours remaining, 208.761719 MB of memory in use. ENERGY: 84080 423.5336 1312.6175 1735.4124 73.5679 -245809.0300 25865.6071 88.3328 0.0000 22438.2096 -193871.7492 194.5958 -216309.9588 -193804.0986 194.9037 -18.0760 20.6012 533366.0393 -14.1192 -14.0548 PRESSURE: 84120 -116.907 -42.5851 -107.161 49.8405 -169.827 43.2458 -159.727 24.0296 -46.4955 GPRESSURE: 84120 -105.418 -53.9625 -46.607 -77.5197 -141.942 17.3134 -243.004 64.0799 17.2066 PRESSAVG: 84120 -68.1392 -55.7729 -56.6147 30.1565 -53.9934 41.6086 -131.525 27.8848 69.8252 GPRESSAVG: 84120 -61.1252 -56.0823 -59.0046 25.0773 -56.5442 41.6259 -130.016 20.8971 65.1392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84120 CPU: 220.82, 0.00256216/step Wall: 220.82, 0.00256216/step, 0.000341621 hours remaining, 208.761719 MB of memory in use. ENERGY: 84120 446.5604 1318.2881 1691.4018 70.0986 -245737.3215 25751.9276 80.2751 0.0000 22467.9584 -193910.8115 194.8538 -216378.7699 -193844.6374 194.8850 -111.0763 -76.7178 533389.4877 -17.4358 -17.5101 LDB: ============= START OF LOAD BALANCING ============== 224.423 LDB: ============== END OF LOAD BALANCING =============== 224.424 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 224.425 PRESSURE: 84160 209.317 -50.0575 -23.3802 29.4086 69.0441 -102.89 19.8007 -125.632 53.0793 GPRESSURE: 84160 288.667 -44.5546 -82.2363 58.7974 75.1505 -49.8737 19.8125 -139.678 76.4959 PRESSAVG: 84160 150.76 -83.4418 33.9436 8.1131 -89.4383 -15.0624 36.3686 -40.9745 -0.909226 GPRESSAVG: 84160 148.852 -82.8322 37.0454 10.3289 -89.1538 -22.5 33.7819 -37.3102 2.19536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84160 CPU: 220.924, 0.00259969/step Wall: 220.924, 0.00259969/step, 0.00031774 hours remaining, 209.480469 MB of memory in use. ENERGY: 84160 407.0769 1309.7200 1712.7668 75.4686 -245990.8527 25980.6190 86.0869 0.0000 22563.1468 -193855.9676 195.6793 -216419.1144 -193784.1741 194.7503 110.4801 146.7710 533118.1868 20.1376 20.6313 PRESSURE: 84200 253.722 1.98338 71.4731 68.6726 162.977 -19.0537 184.243 -12.8626 42.7602 GPRESSURE: 84200 253.3 20.976 69.6089 62.1798 213.795 7.06165 110.99 0.422819 100.507 PRESSAVG: 84200 -3.3404 -18.3251 -21.3103 45.8908 -0.971364 -60.1416 61.0517 -66.2943 -10.4834 GPRESSAVG: 84200 -3.78798 -12.6016 -20.4095 42.4825 -4.12454 -51.4581 55.1066 -71.7284 -6.90521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84200 CPU: 221.026, 0.0025633/step Wall: 221.026, 0.0025633/step, 0.000284811 hours remaining, 209.550781 MB of memory in use. ENERGY: 84200 435.7576 1325.2880 1711.2237 68.6577 -246081.2565 26111.3471 88.9751 0.0000 22559.8802 -193780.1273 195.6510 -216340.0074 -193715.2057 194.8786 153.1531 189.2005 532550.0436 -4.9317 -4.9392 PRESSURE: 84240 -15.9007 -77.6419 1.19255 1.17872 -3.89592 50.5735 158.386 45.4212 204.759 GPRESSURE: 84240 33.1054 -32.2682 -56.5498 -7.8472 5.77244 41.1136 159.103 25.1929 260.476 PRESSAVG: 84240 -36.6031 -118.828 15.167 -44.1602 8.79386 46.4795 151.412 47.6126 31.1064 GPRESSAVG: 84240 -39.6235 -126.896 11.9871 -40.6845 14.1347 37.866 158.361 63.2829 29.0975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84240 CPU: 221.129, 0.0025636/step Wall: 221.129, 0.0025636/step, 0.00025636 hours remaining, 209.550781 MB of memory in use. ENERGY: 84240 433.6933 1315.5590 1705.1058 71.9196 -245764.6513 25957.6255 83.5535 0.0000 22406.5291 -193790.6656 194.3210 -216197.1946 -193729.7764 194.9909 61.6542 99.7844 532778.0619 1.0990 1.2029 LDB: ============= START OF LOAD BALANCING ============== 224.681 LDB: Largest compute 5788 load 0.018097 is 15.3% of average load 0.118625 LDB: Average compute 0.001329 is 1.1% of average load 0.118625 LDB: TIME 224.685 LOAD: AVG 0.118625 MAX 0.164824 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 209.551 MB LDB: TIME 224.685 LOAD: AVG 0.118625 MAX 0.164824 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 209.625 MB LDB: TIME 224.685 LOAD: AVG 0.118625 MAX 0.164824 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 209.625 MB LDB: ============== END OF LOAD BALANCING =============== 224.687 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 224.692 PRESSURE: 84280 -203.541 -62.2656 49.4393 11.5085 -179.839 -38.3897 184.402 -6.86615 -23.959 GPRESSURE: 84280 -177.256 9.74167 -45.3983 -38.7941 -122.369 -15.1008 222.087 -81.1398 11.2251 PRESSAVG: 84280 10.6362 3.34582 68.3115 83.1749 -65.2348 2.90631 208.906 11.1892 109.056 GPRESSAVG: 84280 18.2116 4.54562 61.6824 72.8369 -70.3199 4.65592 206.18 5.00182 107.273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84280 CPU: 221.242, 0.002825/step Wall: 221.242, 0.002825/step, 0.000251111 hours remaining, 208.199219 MB of memory in use. ENERGY: 84280 439.7875 1296.3753 1706.6486 73.0960 -245523.2248 25712.8074 91.8436 0.0000 22431.1157 -193771.5507 194.5343 -216202.6664 -193700.3839 194.7739 -135.7794 -96.1334 533162.2320 18.1526 18.3881 PRESSURE: 84320 -160.248 -89.6057 -21.0496 -48.6056 -34.5621 50.7614 81.2225 59.8748 137.577 GPRESSURE: 84320 -146.326 -71.9009 22.3008 -84.6791 30.2461 92.5544 69.6574 12.8496 170.687 PRESSAVG: 84320 -65.9798 -91.6676 -36.0062 -37.8001 39.4527 -120.716 98.5819 -97.5127 83.5688 GPRESSAVG: 84320 -70.7839 -90.6558 -27.6858 -34.2763 42.3758 -119.498 100.143 -98.485 86.3083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84320 CPU: 221.344, 0.00255768/step Wall: 221.344, 0.00255769/step, 0.000198931 hours remaining, 208.199219 MB of memory in use. ENERGY: 84320 437.8205 1312.2676 1706.7078 67.9192 -245841.4054 25869.0889 83.1249 0.0000 22579.5339 -193784.9427 195.8214 -216364.4766 -193716.8009 195.2832 -19.0777 18.2025 532443.0683 19.0139 19.3001 PRESSURE: 84360 38.9087 -2.98036 -11.122 22.7729 -92.0569 67.427 -2.90741 70.8757 206.069 GPRESSURE: 84360 54.389 -23.1812 -100.843 121.827 -71.0167 71.4501 -10.6729 85.2346 268.513 PRESSAVG: 84360 -22.408 -34.4263 -28.5494 2.98175 -105.075 57.9563 21.0938 63.0788 149.067 GPRESSAVG: 84360 -21.827 -28.8227 -28.2402 6.90183 -104.411 58.9771 15.5582 61.4408 149.231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84360 CPU: 221.446, 0.00255079/step Wall: 221.446, 0.00255079/step, 0.000170053 hours remaining, 208.199219 MB of memory in use. ENERGY: 84360 427.7892 1306.0053 1709.9214 82.2163 -245723.6131 25898.6589 84.5198 0.0000 22389.1416 -193825.3605 194.1702 -216214.5022 -193759.3758 194.6136 50.9736 83.9617 532467.6461 7.1946 7.6644 PRESSURE: 84400 -246.442 89.1032 48.6143 95.6018 -170.85 -96.3207 -14.5581 -92.8717 -285.416 GPRESSURE: 84400 -234.421 23.6047 -2.50078 172.913 -162.544 -31.4207 59.0045 -148.019 -202.948 PRESSAVG: 84400 33.5722 -39.2007 76.2178 -28.8656 -15.8141 69.8901 40.4251 78.1198 100.693 GPRESSAVG: 84400 37.894 -46.086 77.25 -34.3679 -16.5142 77.9989 46.8996 70.2581 97.2307 TIMING: 84400 CPU: 221.548, 0.00255995/step Wall: 221.548, 0.00255995/step, 0.000142219 hours remaining, 208.199219 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: 84400 429.5987 1327.0181 1705.4138 67.6435 -245408.7724 25560.0885 86.5668 0.0000 22447.3574 -193785.0857 194.6751 -216232.4431 -193716.7716 194.3839 -234.2360 -199.9709 533569.1353 39.4836 39.5368 PRESSURE: 84440 -3.37576 -132.656 22.9385 -154.074 -1.78482 173.453 -55.1294 167.712 81.1459 GPRESSURE: 84440 78.1645 -20.7159 17.6813 -122.637 -30.9571 181.473 -98.6344 158.116 129.107 PRESSAVG: 84440 -40.3884 89.8137 18.6539 91.4031 -45.3485 78.4807 -37.8057 75.3487 24.3763 GPRESSAVG: 84440 -39.7318 88.4966 24.0446 104.81 -43.1093 71.3902 -49.5736 83.1593 22.7481 TIMING: 84440 CPU: 221.651, 0.00255659/step Wall: 221.651, 0.00255659/step, 0.000113626 hours remaining, 208.199219 MB of memory in use. ENERGY: 84440 422.0663 1353.1412 1695.1572 68.5174 -245699.9395 25790.0985 82.3750 0.0000 22503.0275 -193785.5564 195.1579 -216288.5840 -193720.6110 194.7728 25.3285 58.7714 532536.2018 -20.4535 -20.0310 PRESSURE: 84480 -136.2 15.005 -46.3798 -14.833 -289.797 14.3145 -167.234 52.6186 202.629 GPRESSURE: 84480 -126.851 -25.119 28.2665 -19.1776 -210.771 96.9324 -132.693 -70.954 221.927 PRESSAVG: 84480 -66.0963 -69.9254 77.8901 -97.2639 -84.1333 61.9425 -29.457 73.7303 176.272 GPRESSAVG: 84480 -69.0759 -67.5942 79.2272 -101.118 -85.4284 65.36 -26.4974 68.485 180.431 TIMING: 84480 CPU: 221.753, 0.00256022/step Wall: 221.753, 0.00256022/step, 8.53408e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 84480 437.5636 1331.4972 1702.8510 74.2641 -245525.8242 25696.4014 91.9200 0.0000 22466.1753 -193725.1516 194.8383 -216191.3269 -193658.6304 194.7570 -74.4559 -38.5647 532702.3759 8.6808 8.6422 PRESSURE: 84520 19.2278 -141.473 37.5897 -171.824 61.9417 46.1878 -76.1149 136.204 -41.5345 GPRESSURE: 84520 74.2149 -191.059 -3.5954 -181.667 63.8853 -20.9967 -43.9729 106.941 12.8669 PRESSAVG: 84520 -119.214 -37.5793 48.6655 -68.0952 -23.5571 -1.89315 -77.795 71.8989 183.583 GPRESSAVG: 84520 -123.261 -36.2127 36.7475 -66.6846 -17.602 -9.08888 -72.664 76.3174 181.546 TIMING: 84520 CPU: 221.856, 0.00257347/step Wall: 221.856, 0.00257347/step, 5.71881e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 84520 453.5344 1346.5402 1711.8319 64.4943 -245550.7688 25710.3634 92.6701 0.0000 22433.6890 -193737.6457 194.5566 -216171.3347 -193671.9744 194.8210 13.2117 50.3224 532488.2961 13.6041 13.5611 PRESSURE: 84560 -84.5462 -97.3013 35.4259 -145.084 -143.355 -75.9916 -49.4827 -0.154701 159.066 GPRESSURE: 84560 -34.9851 -64.4033 50.4369 -206.315 -126.162 -128.958 -69.9215 23.4893 192.277 PRESSAVG: 84560 -131.849 -57.3022 -73.538 -100.826 -14.7396 -15.0506 -163.972 69.1954 130.369 GPRESSAVG: 84560 -129.704 -58.7071 -75.6984 -109.552 -19.514 -5.64786 -166.89 65.8265 133.295 TIMING: 84560 CPU: 221.959, 0.0025657/step Wall: 221.959, 0.00256571/step, 2.85078e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 84560 438.9681 1319.4499 1711.2504 68.6698 -245552.4533 25779.3719 85.5598 0.0000 22465.3183 -193683.8653 194.8309 -216149.1835 -193619.8150 194.6642 -22.9451 10.3766 532377.3224 -5.4065 -5.3076 PRESSURE: 84600 54.3646 -15.5646 -138.42 -44.2302 81.9352 -32.6209 -133.162 -27.4753 190.34 GPRESSURE: 84600 115.106 -54.9251 -125.792 -1.50688 137.55 -14.5526 -193.608 6.97429 182.853 PRESSAVG: 84600 -22.4265 17.2162 48.9506 -13.2106 -59.2281 -65.9112 7.64821 -26.4044 93.9579 GPRESSAVG: 84600 -21.1866 9.33441 55.2016 1.35177 -61.281 -75.4992 13.0586 -19.2277 95.0482 TIMING: 84600 CPU: 222.061, 0.00255563/step Wall: 222.061, 0.00255563/step, 0 hours remaining, 208.199219 MB of memory in use. ENERGY: 84600 411.5046 1347.2005 1710.3914 68.5288 -245600.1107 25725.4220 84.3094 0.0000 22540.1039 -193712.6501 195.4795 -216252.7540 -193642.5349 194.8711 108.8798 145.1698 531761.8702 4.1011 4.1936 TCL: Setting parameter langevintemp to 200 TCL: Setting parameter langevinpistontemp to 200 TCL: Running for 600 steps PRESSURE: 84600 57.6664 -15.3548 -139.196 -44.0207 86.451 -29.7699 -133.938 -24.6243 189.965 GPRESSURE: 84600 115.673 -54.9856 -125.653 -1.56764 137.149 -14.9311 -193.469 6.59572 182.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 84600 411.5046 1347.2005 1710.3914 68.5288 -245600.1106 25725.4221 84.3094 0.0000 22539.4278 -193713.3261 195.4736 -216252.7539 -193645.9170 195.4736 111.3606 145.2689 531761.8702 111.3606 145.2689 PRESSURE: 84640 24.6254 -12.0152 106.686 -4.41822 -152.199 -5.81335 84.0892 -41.6698 -49.8944 GPRESSURE: 84640 65.1261 -26.0565 162.606 32.5751 -105.023 -16.604 36.0316 -3.42638 -33.109 PRESSAVG: 84640 50.4033 -59.1778 21.4689 -70.9319 -49.85 70.0505 21.9393 51.6783 6.77126 GPRESSAVG: 84640 45.9034 -54.2227 21.6292 -76.9266 -45.1897 80.6994 21.7013 42.8333 6.8211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84640 CPU: 222.169, 0.00256295/step Wall: 222.169, 0.00256295/step, 0.000398681 hours remaining, 208.199219 MB of memory in use. ENERGY: 84640 451.3250 1338.3425 1718.8430 64.5260 -245436.8486 25525.4481 81.3377 0.0000 22597.0407 -193659.9856 195.9733 -216257.0263 -193595.9111 195.6841 -59.1561 -24.3354 531972.0957 2.4415 2.5116 PRESSURE: 84680 52.8577 -85.7003 -42.6042 -89.657 128.853 75.1016 -20.4869 7.94635 161.182 GPRESSURE: 84680 121.219 -126.21 -23.3607 -41.7351 172.015 86.7805 -36.2411 -21.7961 158.636 PRESSAVG: 84680 -5.10322 -72.2721 101.77 -65.23 57.1456 -24.1169 103.465 -79.7908 -61.6492 GPRESSAVG: 84680 1.33021 -64.6457 97.7018 -79.9976 51.4776 -29.5109 104.181 -84.456 -61.4485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84680 CPU: 222.271, 0.00254342/step Wall: 222.271, 0.00254342/step, 0.000367382 hours remaining, 208.199219 MB of memory in use. ENERGY: 84680 465.3279 1318.0981 1694.3730 67.0083 -245585.4325 25827.1860 86.5058 0.0000 22481.8943 -193645.0391 194.9746 -216126.9334 -193576.9519 195.3911 114.2977 150.6231 531361.9206 -3.2023 -2.8802 PRESSURE: 84720 -297.007 -0.536511 -12.8408 5.61612 -193 -50.0075 59.1187 -93.0656 -295.924 GPRESSURE: 84720 -285.763 14.6166 -6.00658 35.5194 -185.286 -9.48653 38.5983 -128.767 -207.71 PRESSAVG: 84720 67.5526 -17.1508 -40.7244 -16.8685 -29.981 -15.5647 7.15357 -74.3011 -38.3226 GPRESSAVG: 84720 66.1116 -25.2682 -33.1833 2.49119 -31.4683 -16.1373 -5.6735 -72.4608 -35.5339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84720 CPU: 222.373, 0.0025631/step Wall: 222.373, 0.0025631/step, 0.000341746 hours remaining, 208.199219 MB of memory in use. ENERGY: 84720 438.9464 1326.8828 1699.4875 70.5981 -245116.3367 25365.5773 88.4077 0.0000 22480.8701 -193645.5668 194.9658 -216126.4369 -193578.8744 194.8403 -261.9769 -226.2530 533137.1718 -0.2503 -0.2969 PRESSURE: 84760 289.09 -57.6021 86.3833 -53.223 216.825 -119.088 140.634 -139.053 147.83 GPRESSURE: 84760 345.85 -57.972 147.103 -13.5077 233.87 -81.2029 40.5636 -173.248 174.909 PRESSAVG: 84760 -42.1056 -134.118 104.498 -121.196 -52.7817 -107.691 180.447 -144.137 14.5907 GPRESSAVG: 84760 -36.7557 -131.278 94.2333 -132.834 -55.7706 -102.612 192.796 -137.747 12.4504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84760 CPU: 222.476, 0.00255955/step Wall: 222.476, 0.00255955/step, 0.000312834 hours remaining, 208.199219 MB of memory in use. ENERGY: 84760 442.9944 1314.0219 1715.8198 78.1980 -246028.5810 26126.2013 90.1810 0.0000 22650.1716 -193610.9930 196.4340 -216261.1646 -193536.7565 195.2561 217.9151 251.5432 531815.1683 -26.7655 -26.6920 PRESSURE: 84800 -260.329 127.54 -55.6532 148.311 -136.883 42.6699 -48.8747 31.8092 -224.641 GPRESSURE: 84800 -263.009 118.942 -26.1509 135.005 -93.1901 -1.78695 -18.4804 -6.6109 -155.206 PRESSAVG: 84800 27.7302 92.7836 55.2352 104.514 -32.6178 -49.6035 86.4236 -56.8115 18.3299 GPRESSAVG: 84800 23.6908 86.4551 60.3301 111.091 -25.5657 -49.8987 85.5462 -56.306 14.4114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84800 CPU: 222.578, 0.00255599/step Wall: 222.578, 0.00255599/step, 0.000283999 hours remaining, 208.199219 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: 84800 426.7538 1329.7484 1707.0628 72.9911 -244907.0582 25284.0743 86.3655 0.0000 22437.2080 -193562.8543 194.5871 -216000.0624 -193501.4826 195.9678 -207.2843 -170.4685 532791.2449 4.4808 4.1788 PRESSURE: 84840 97.2683 -102.99 194.15 -118.956 180.951 -18.8419 114.889 -51.0987 40.3061 GPRESSURE: 84840 150.658 -31.1478 298.877 -128.425 199.948 -4.15859 42.0678 -82.3195 80.2258 PRESSAVG: 84840 42.6662 -15.1265 146.022 -13.0653 -15.1307 69.4836 117.408 50.4188 -13.0159 GPRESSAVG: 84840 46.424 -6.36747 145.503 -17.4165 -18.6365 71.7629 115.616 45.5136 -11.6283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84840 CPU: 222.68, 0.00254855/step Wall: 222.68, 0.00254855/step, 0.000254855 hours remaining, 208.199219 MB of memory in use. ENERGY: 84840 409.3423 1323.4622 1716.2754 74.6087 -245697.8219 25866.9060 86.0930 0.0000 22658.4647 -193562.6696 196.5060 -216221.1343 -193495.1018 195.8640 106.1752 143.6106 532453.4672 4.8399 5.3864 PRESSURE: 84880 -31.8305 2.90776 316.812 -72.0785 -236.314 129.031 213.299 55.7824 -241.314 GPRESSURE: 84880 -3.06425 16.6234 316.667 -87.4618 -208.266 114.775 160.641 23.8048 -191.277 PRESSAVG: 84880 10.9813 7.21291 122.805 -23.3886 -16.5617 47.9775 18.9837 -4.54914 -55.3576 GPRESSAVG: 84880 4.54287 7.51792 126.02 -24.7048 -16.267 43.3839 16.063 -7.32993 -50.3211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84880 CPU: 222.782, 0.00254721/step Wall: 222.782, 0.00254721/step, 0.000226419 hours remaining, 208.199219 MB of memory in use. ENERGY: 84880 421.5194 1316.6161 1721.3032 71.4042 -245451.0641 25662.8516 80.5810 0.0000 22622.6564 -193554.1322 196.1954 -216176.7885 -193482.7078 195.2830 -169.8197 -134.2022 533997.2963 -20.3127 -20.6817 PRESSURE: 84920 -252.417 -82.3557 -62.9563 -194.346 -31.1654 -192.174 -163.552 -203.011 -77.1653 GPRESSURE: 84920 -151.734 -109.561 -103.871 -171.586 -39.217 -213.767 -88.5786 -151.897 -47.9165 PRESSAVG: 84920 46.1839 -52.8423 48.2828 -151.705 -101.457 34.7532 -63.5778 -12.2156 43.0229 GPRESSAVG: 84920 48.3228 -53.9475 51.7363 -144.054 -96.4057 25.8574 -58.3217 -1.42296 37.8339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84920 CPU: 222.885, 0.00257147/step Wall: 222.885, 0.00257146/step, 0.000200002 hours remaining, 208.199219 MB of memory in use. ENERGY: 84920 434.0431 1344.9605 1726.4253 67.9628 -245031.4223 25409.8868 85.7619 0.0000 22531.4994 -193430.8825 195.4048 -215962.3819 -193362.6286 195.5580 -120.2491 -79.6227 533538.2679 -4.0833 -3.4163 PRESSURE: 84960 211.571 -67.7373 63.5514 -175.011 -85.0514 24.2025 -8.91217 25.0036 268.024 GPRESSURE: 84960 233.137 -43.5857 22.4144 -209.048 -41.5903 36.8376 4.03424 -43.0278 299.119 PRESSAVG: 84960 53.8265 -87.3537 66.0578 -211.057 1.11845 38.9305 -17.427 38.1928 31.596 GPRESSAVG: 84960 50.7755 -90.2936 62.4304 -206.272 -0.000220354 49.0796 -21.3627 20.5029 34.6838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84960 CPU: 222.987, 0.00255878/step Wall: 222.987, 0.00255878/step, 0.000170585 hours remaining, 208.199219 MB of memory in use. ENERGY: 84960 426.8630 1305.0155 1697.8945 75.4753 -245299.1161 25738.7637 90.2664 0.0000 22591.9563 -193372.8814 195.9292 -215964.8377 -193309.4374 196.1641 131.5147 163.5551 532729.8289 28.8470 28.4863 PRESSURE: 85000 -233.566 -163.038 42.6311 -208.682 -134.581 -41.51 25.2858 -49.7284 121.956 GPRESSURE: 85000 -208.392 -179.986 38.3875 -290.463 -72.5048 -30.5124 10.8495 -93.0384 145.704 PRESSAVG: 85000 -87.2412 -94.7274 24.1507 -168.627 -27.0755 35.5299 -21.6487 32.5836 61.7374 GPRESSAVG: 85000 -80.6984 -94.8867 17.3446 -172.853 -26.7685 37.2059 -15.1663 36.3213 56.0733 TIMING: 85000 CPU: 223.092, 0.0026229/step Wall: 223.092, 0.0026229/step, 0.000145717 hours remaining, 208.199219 MB of memory in use. ENERGY: 85000 455.7094 1306.5595 1707.2342 70.9893 -245132.0108 25599.3136 92.5211 0.0000 22550.2514 -193349.4324 195.5675 -215899.6838 -193282.0298 195.7532 -82.0639 -45.0643 533301.1236 -17.5264 -17.1312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE Annealing.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: 85040 -130.029 -63.9507 119.084 -31.2614 -295.783 -22.2195 125.694 -26.5044 -51.4965 GPRESSURE: 85040 -122.702 -113.773 82.8034 -38.0508 -239.187 -33.7259 108.461 -52.8368 -6.92075 PRESSAVG: 85040 12.5209 -114.818 101.612 -117.257 8.73641 -18.8677 97.4245 -30.1385 -6.6839 GPRESSAVG: 85040 5.68164 -115.898 110.13 -123.081 8.01714 -16.765 86.4423 -26.491 0.385714 TIMING: 85040 CPU: 223.213, 0.00302791/step Wall: 223.213, 0.00302791/step, 0.000134574 hours remaining, 208.199219 MB of memory in use. ENERGY: 85040 458.2623 1294.4487 1702.0876 69.6404 -245057.9561 25514.3274 89.6486 0.0000 22634.8282 -193294.7129 196.3010 -215929.5411 -193226.2189 196.1467 -159.1031 -122.9365 533678.2658 4.8578 4.6948 PRESSURE: 85080 3.54312 -121.197 145.805 -69.2215 -181.44 -58.4436 174.533 -57.541 -81.5311 GPRESSURE: 85080 94.283 -152.199 107.379 3.32534 -148.875 -118.177 124.642 -20.6603 -98.9934 PRESSAVG: 85080 -51.6615 -88.7295 67.3042 -49.3162 -53.0843 -51.1634 87.8854 -50.4991 34.9959 GPRESSAVG: 85080 -45.4828 -80.9095 61.2695 -43.9949 -53.6021 -57.7527 92.2153 -52.0595 28.6403 TIMING: 85080 CPU: 223.315, 0.00255317/step Wall: 223.315, 0.00255318/step, 8.51059e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 85080 447.6162 1312.5081 1731.8156 66.5730 -245233.9504 25558.8715 86.3702 0.0000 22726.1019 -193304.0939 197.0925 -216030.1958 -193241.5387 196.0991 -86.4759 -51.1950 533653.2010 -23.2500 -23.4815 PRESSURE: 85120 227.074 -27.6979 21.8537 64.9837 150.573 -65.9225 57.6301 -68.761 -210.655 GPRESSURE: 85120 230.851 -25.0602 -36.1011 119.645 234.975 -104.117 70.9083 -33.8441 -194.977 PRESSAVG: 85120 16.8319 -96.1492 10.6792 -7.65115 76.779 -27.1977 41.732 -22.8593 -81.1785 GPRESSAVG: 85120 16.4278 -93.641 19.0092 -14.3508 75.4175 -33.0025 40.8755 -16.6878 -78.8232 TIMING: 85120 CPU: 223.418, 0.00256334/step Wall: 223.418, 0.00256334/step, 5.6963e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 85120 407.0131 1358.1592 1708.8056 69.3093 -245352.9793 25758.0768 84.6474 0.0000 22674.8904 -193292.0773 196.6484 -215966.9677 -193226.5909 196.5802 55.6638 90.2828 532849.2214 4.1442 4.3407 PRESSURE: 85160 -100.447 148.666 89.6145 216.548 -95.1022 55.7149 119.342 65.1974 -3.13199 GPRESSURE: 85160 -22.4727 61.6261 27.4504 259.444 -86.8389 117.021 85.7329 -43.1315 22.547 PRESSAVG: 85160 -21.8856 59.1185 17.8121 139.604 33.5724 16.7443 55.4607 14.4799 -31.563 GPRESSAVG: 85160 -24.5929 56.1977 15.5494 150.557 38.6661 24.1342 60.5436 9.78533 -34.2361 TIMING: 85160 CPU: 223.52, 0.00256547/step Wall: 223.52, 0.00256547/step, 2.85052e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 85160 431.7470 1310.4958 1708.7964 80.1331 -244973.1461 25546.8581 83.5137 0.0000 22577.4191 -193234.1828 195.8031 -215811.6019 -193164.4162 195.9301 -66.2269 -28.9215 532814.0580 -6.6254 -6.7209 PRESSURE: 85200 31.6683 -121.485 51.969 -85.3946 147.987 -38.1663 31.0237 -14.8431 105.509 GPRESSURE: 85200 12.798 -69.3558 63.0622 -74.1588 196.698 -49.2067 8.99429 -9.83553 174.998 PRESSAVG: 85200 -27.1632 -56.9529 6.89572 -5.81119 19.9553 52.5541 11.6782 68.9234 -45.1646 GPRESSAVG: 85200 -27.4443 -57.9533 2.47174 -14.1208 16.1145 40.266 7.94046 76.5962 -41.9895 TIMING: 85200 CPU: 223.623, 0.00255762/step Wall: 223.623, 0.00255762/step, 0 hours remaining, 208.199219 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: 85200 462.3416 1313.1556 1708.6749 66.1701 -245288.2901 25756.8313 81.8699 0.0000 22716.4843 -193182.7625 197.0091 -215899.2468 -193115.5187 196.2502 95.0548 128.1649 531829.4202 -17.4575 -17.7731 TCL: Setting parameter langevintemp to 201 TCL: Setting parameter langevinpistontemp to 201 TCL: Running for 600 steps PRESSURE: 85200 32.4402 -121.284 52.5099 -85.1932 146.617 -38.2132 31.5648 -14.8893 102.634 GPRESSURE: 85200 12.5017 -69.3437 62.9839 -74.1468 196.721 -49.1498 8.91629 -9.77795 175.216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85200 462.3416 1313.1556 1708.6749 66.1701 -245288.2901 25756.8315 81.8699 0.0000 22715.8065 -193183.4402 197.0033 -215899.2466 -193117.2503 197.0033 93.8972 128.1463 531829.4202 93.8972 128.1463 PRESSURE: 85240 -51.3952 -8.78532 -11.3693 9.62326 296.973 57.951 -88.3267 79.936 -26.8691 GPRESSURE: 85240 -0.480121 -3.1845 5.37698 -78.8583 323.05 51.6129 -16.5025 68.6732 -6.74546 PRESSAVG: 85240 -72.0042 -10 -63.9583 17.1924 92.475 16.8269 -109.187 35.8217 -29.1874 GPRESSAVG: 85240 -71.0213 -16.9106 -59.1769 24.1104 87.5714 22.3999 -106.974 36.7197 -25.9148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85240 CPU: 223.73, 0.00254721/step Wall: 223.73, 0.00254721/step, 0.000396233 hours remaining, 208.199219 MB of memory in use. ENERGY: 85240 460.0887 1350.1431 1710.6110 75.8818 -245496.1945 25877.9201 85.2290 0.0000 22725.5048 -193210.8159 197.0874 -215936.3208 -193146.1375 196.5498 72.9029 105.2746 532394.8335 -2.9056 -3.1215 PRESSURE: 85280 297.307 -189.755 90.5444 -207.431 53.8478 -81.2546 9.16309 -58.0958 167.727 GPRESSURE: 85280 290.623 -81.5902 47.136 -199.764 148.915 -82.7398 27.6254 -45.3593 196.976 PRESSAVG: 85280 -24.514 -56.946 110.499 -55.3829 128.393 -71.0897 33.914 -49.5297 -30.554 GPRESSAVG: 85280 -24.6829 -54.5802 105.322 -56.1329 135.236 -63.4751 36.7356 -51.7059 -35.8625 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85280 CPU: 223.833, 0.00255943/step Wall: 223.833, 0.00255943/step, 0.000369695 hours remaining, 208.199219 MB of memory in use. ENERGY: 85280 405.3782 1318.6933 1710.8021 70.8952 -245119.0097 25742.7402 86.2790 0.0000 22639.1583 -193145.0634 196.3385 -215784.2217 -193074.6753 196.9956 172.9605 212.1711 532359.2719 24.4417 24.8967 PRESSURE: 85320 -246.503 31.0968 -18.5466 -20.6817 58.1503 137.39 -29.0683 150.48 -171.209 GPRESSURE: 85320 -197.044 112.798 -57.119 -49.4333 43.5259 126.431 1.30887 76.6349 -87.9024 PRESSAVG: 85320 37.0104 -64.7432 73.2116 -101.152 -14.2139 65.1452 19.1397 84.2875 6.22749 GPRESSAVG: 85320 35.4379 -56.1719 74.9166 -105.07 -18.2592 69.0852 18.6216 80.5783 11.9056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85320 CPU: 223.935, 0.00256171/step Wall: 223.935, 0.00256171/step, 0.000341561 hours remaining, 208.199219 MB of memory in use. ENERGY: 85320 449.3214 1349.5110 1699.0820 75.0919 -244871.5616 25445.3340 78.8483 0.0000 22696.9754 -193077.3976 196.8399 -215774.3730 -193011.0276 196.6552 -119.8538 -80.4735 532818.5501 9.6746 9.6947 PRESSURE: 85360 240.818 -115.292 148.407 -174.475 137.711 -154.355 156.483 -166.713 126.021 GPRESSURE: 85360 248.954 -24.1778 20.9017 -175.689 153.851 -107.315 209.22 -179.133 208.527 PRESSAVG: 85360 0.901582 47.769 71.0856 -8.85722 16.459 -31.1073 71.1996 -28.8637 -59.9681 GPRESSAVG: 85360 1.60514 42.2411 60.5778 -0.590046 20.3475 -34.8479 79.0366 -34.2048 -64.8604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85360 CPU: 224.038, 0.00256352/step Wall: 224.038, 0.00256352/step, 0.000313319 hours remaining, 208.199219 MB of memory in use. ENERGY: 85360 416.0263 1327.7686 1697.0440 81.1720 -245232.1141 25800.0093 87.6507 0.0000 22741.2861 -193081.1571 197.2242 -215822.4432 -193014.5100 197.3268 168.1833 203.7776 532332.9348 -14.2025 -14.3026 PRESSURE: 85400 -179.885 76.9128 62.8062 46.7181 -371.76 187.682 28.7245 154.642 -162.148 GPRESSURE: 85400 -106.827 13.71 117.482 27.8166 -369.239 219.592 26.9602 135.62 -126.631 PRESSAVG: 85400 17.1318 17.4252 91.5801 -30.8858 -103.683 18.9785 74.7673 -6.2629 40.6918 GPRESSAVG: 85400 16.1875 21.6263 91.2373 -43.5638 -104.051 13.2295 67.8898 0.467386 42.0807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85400 CPU: 224.14, 0.00255273/step Wall: 224.14, 0.00255273/step, 0.000283636 hours remaining, 208.199219 MB of memory in use. ENERGY: 85400 428.9583 1354.9580 1715.4920 72.8270 -244690.2002 25411.7892 89.1017 0.0000 22618.9931 -192998.0810 196.1636 -215617.0741 -192931.2265 196.7561 -237.9310 -200.8990 533609.0673 -15.2864 -15.2610 PRESSURE: 85440 -114.634 -4.47975 46.8514 14.9006 243.304 5.08832 -20.8119 -19.181 13.3718 GPRESSURE: 85440 -71.3307 -92.5932 71.7873 66.6094 266.399 9.18927 7.86546 -57.1306 48.3819 PRESSAVG: 85440 -65.3581 35.4218 99.9157 30.324 42.7037 60.0336 53.0461 31.6905 69.5396 GPRESSAVG: 85440 -65.0512 22.1471 111.192 34.722 42.0478 61.5124 47.5552 24.4972 69.6071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85440 CPU: 224.242, 0.00256599/step Wall: 224.242, 0.002566/step, 0.0002566 hours remaining, 208.199219 MB of memory in use. ENERGY: 85440 441.1650 1357.7917 1710.6364 71.4738 -245299.3189 25861.5252 95.0361 0.0000 22770.0272 -192991.6635 197.4735 -215761.6907 -192919.2372 196.8626 47.3471 81.1502 533068.3907 15.6284 15.5345 PRESSURE: 85480 24.9257 75.0082 -2.54507 100.464 -229.91 61.2479 -66.6446 32.3673 -27.4883 GPRESSURE: 85480 54.1288 104.807 -7.10087 50.6069 -199.344 103.425 -52.4864 -15.7783 28.7382 PRESSAVG: 85480 -35.5649 -2.65694 -23.8257 29.5762 -94.5837 -36.5216 -91.4348 -63.0223 34.6182 GPRESSAVG: 85480 -37.3685 7.96568 -23.0886 25.3826 -93.3817 -35.3464 -87.9043 -63.5128 36.5259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85480 CPU: 224.345, 0.00256215/step Wall: 224.345, 0.00256215/step, 0.000227747 hours remaining, 208.199219 MB of memory in use. ENERGY: 85480 440.3236 1351.7579 1711.8714 64.6082 -244943.6416 25624.9423 86.1010 0.0000 22695.3862 -192968.6509 196.8262 -215664.0371 -192902.2419 197.2925 -77.4908 -38.8257 533655.6315 -31.8435 -31.4081 PRESSURE: 85520 71.5067 -65.1128 -108.466 -65.315 31.2086 -55.3151 -207.877 -75.0582 -87.6533 GPRESSURE: 85520 138.405 -36.8734 -46.677 -101.515 73.3886 -69.3457 -202.715 -51.0883 -83.903 PRESSAVG: 85520 46.9004 58.2219 23.467 74.59 37.8251 48.8233 -56.5822 23.0433 23.8616 GPRESSAVG: 85520 50.88 59.1363 25.2055 74.8926 36.8825 58.1643 -62.6743 19.918 20.9557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85520 CPU: 224.448, 0.00258197/step Wall: 224.448, 0.00258197/step, 0.00020082 hours remaining, 208.199219 MB of memory in use. ENERGY: 85520 435.9434 1338.9335 1707.5708 75.8867 -244963.6603 25605.2961 87.8259 0.0000 22785.9469 -192926.2570 197.6115 -215712.2039 -192863.2224 197.6238 5.0207 42.6301 532969.5946 36.1957 36.2394 PRESSURE: 85560 -147.35 90.2784 27.8338 90.8613 20.4881 -87.3584 -38.1134 -115.84 -189.861 GPRESSURE: 85560 -84.1763 136.846 15.9334 116.468 20.5246 -77.8398 -62.0573 -136.089 -145.205 PRESSAVG: 85560 2.8817 -14.4982 44.3761 -20.4574 -71.688 -85.7401 -42.3243 -113.869 -8.74862 GPRESSAVG: 85560 6.03701 -17.1099 39.4425 -20.4431 -74.8515 -95.7125 -42.8251 -104.777 -8.2877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85560 CPU: 224.552, 0.00258263/step Wall: 224.552, 0.00258263/step, 0.000172175 hours remaining, 208.199219 MB of memory in use. ENERGY: 85560 435.7942 1359.0417 1703.9486 70.6725 -244866.1580 25565.5408 93.1191 0.0000 22703.5113 -192934.5298 196.8966 -215638.0411 -192873.8971 197.4124 -105.5742 -69.6188 533348.2617 -25.8516 -25.7007 PRESSURE: 85600 119.135 9.86053 89.0878 1.54183 -140.717 -108.423 78.5949 -88.406 -39.6564 GPRESSURE: 85600 204.32 -75.3084 94.3076 30.3041 -155.542 -123.933 96.2779 -105.997 -1.03339 PRESSAVG: 85600 136.548 -39.0551 73.5184 -40.6842 -106.152 -146.939 31.8581 -149.96 45.8158 GPRESSAVG: 85600 136.559 -38.2773 80.8839 -41.4993 -101.142 -147.988 41.0672 -140.142 41.6405 TIMING: 85600 CPU: 224.654, 0.00256851/step Wall: 224.654, 0.00256851/step, 0.000142695 hours remaining, 208.199219 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: 85600 419.9057 1323.7605 1720.1707 76.6760 -245006.0246 25723.8119 93.2175 0.0000 22743.9756 -192904.5067 197.2476 -215648.4823 -192837.3841 197.3134 -20.4128 15.9150 533445.4121 25.4038 25.6857 PRESSURE: 85640 -46.2298 -48.8336 28.5325 -19.3438 29.4912 -46.4876 37.3861 15.2445 12.7764 GPRESSURE: 85640 -54.7059 -117.547 22.6039 -0.687354 48.0529 -3.78423 -7.08447 70.2294 115.62 PRESSAVG: 85640 6.98692 24.1253 21.8654 36.1951 -30.4984 -35.3349 21.2188 4.14785 -28.1746 GPRESSAVG: 85640 7.35859 26.9708 16.3966 37.6111 -34.3174 -32.7123 20.9047 -7.90913 -24.5411 TIMING: 85640 CPU: 224.757, 0.00256384/step Wall: 224.757, 0.00256384/step, 0.000113949 hours remaining, 208.199219 MB of memory in use. ENERGY: 85640 457.3612 1367.6005 1702.0937 69.3945 -244961.7768 25706.1665 89.1180 0.0000 22666.6804 -192903.3620 196.5772 -215570.0424 -192835.6330 197.4465 -1.3207 36.3224 532570.8915 -17.2287 -17.1667 PRESSURE: 85680 -148.938 -28.8269 -99.8234 -26.9627 33.6365 43.9578 -83.4209 127.974 -49.2151 GPRESSURE: 85680 -46.8448 -25.8269 -105.192 -27.0501 6.09604 38.2946 -140.667 142.956 -14.3772 PRESSAVG: 85680 -40.135 -30.0222 -33.9488 -19.2507 61.1598 -53.5934 -23.1383 17.1017 54.2903 GPRESSAVG: 85680 -42.2202 -33.8668 -29.4058 -18.5954 60.9595 -52.4335 -21.0741 23.1748 56.6484 TIMING: 85680 CPU: 224.86, 0.00258624/step Wall: 224.86, 0.00258624/step, 8.62081e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 85680 407.2167 1364.2904 1710.6542 68.2851 -244741.5167 25535.8306 86.1534 0.0000 22683.3800 -192885.7063 196.7220 -215569.0863 -192818.1446 197.4806 -54.8388 -18.3753 532655.8221 25.1050 25.1292 PRESSURE: 85720 -266.935 -129.776 -122.006 -175.969 128.529 -22.4516 -135.047 33.9986 98.0399 GPRESSURE: 85720 -230.642 -122.729 -81.7709 -150.444 207.669 17.5869 -213.696 26.4542 89.2367 PRESSAVG: 85720 -72.2841 -17.8077 -91.9724 -40.1116 51.8023 -86.1798 -91.5923 -12.8035 33.4516 GPRESSAVG: 85720 -74.5396 -20.2475 -87.195 -41.825 52.4178 -81.3988 -102.143 -16.8034 34.3198 TIMING: 85720 CPU: 224.964, 0.00258202/step Wall: 224.964, 0.00258202/step, 5.73782e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 85720 429.2461 1332.9811 1717.7479 73.1291 -244960.5543 25655.4967 83.2088 0.0000 22807.6015 -192861.1431 197.7993 -215668.7446 -192789.8042 197.5107 -13.4555 22.0877 532483.5485 4.3233 4.0660 PRESSURE: 85760 27.4937 -8.76442 -138.429 -22.9104 177.959 -79.5072 -164.281 -29.8425 93.0382 GPRESSURE: 85760 56.0613 -44.7972 -249.205 -8.27409 195.503 -92.3244 -147.665 -68.2172 159.793 PRESSAVG: 85760 -129.943 -71.0973 -123.869 -98.4661 -34.1132 -10.3782 -151.128 42.3521 195.07 GPRESSAVG: 85760 -129.839 -72.5591 -127.363 -90.0151 -34.1311 -19.522 -148.08 34.0849 194.125 TIMING: 85760 CPU: 225.067, 0.00258132/step Wall: 225.067, 0.00258132/step, 2.86814e-05 hours remaining, 208.199219 MB of memory in use. ENERGY: 85760 431.5939 1327.4201 1720.1907 66.5078 -245091.9727 25798.1194 77.4196 0.0000 22873.0008 -192797.7203 198.3665 -215670.7211 -192735.1631 197.9516 99.4968 137.1191 532467.8029 10.3380 10.0519 PRESSURE: 85800 -111.832 -36.3444 122.862 6.74774 -302.277 66.6069 117.903 110.082 -96.46 GPRESSURE: 85800 -58.5594 -14.9565 4.20436 26.6132 -217.591 121.919 224.454 62.7981 -127.344 PRESSAVG: 85800 -19.8841 -85.0395 -37.134 -75.9562 41.6765 -45.0354 -35.4221 5.52694 -57.166 GPRESSAVG: 85800 -14.8957 -83.214 -42.9171 -82.2499 40.768 -45.7231 -30.1077 7.92421 -61.05 TIMING: 85800 CPU: 225.17, 0.0025702/step Wall: 225.17, 0.0025702/step, 0 hours remaining, 208.199219 MB of memory in use. ENERGY: 85800 446.4330 1329.3804 1714.3707 72.4712 -244537.1635 25340.0376 86.3833 0.0000 22785.6272 -192762.4600 197.6088 -215548.0873 -192696.4361 197.5436 -170.1894 -134.4979 533375.7045 -11.7912 -11.7259 TCL: Setting parameter langevintemp to 202 TCL: Setting parameter langevinpistontemp to 202 TCL: Running for 600 steps PRESSURE: 85800 -115.657 -37.2633 119.099 5.82885 -299.724 66.4288 114.139 109.904 -94.7362 GPRESSURE: 85800 -59.2325 -14.7605 4.78215 26.8093 -217.268 121.69 225.032 62.5696 -127.112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 85800 446.4330 1329.3804 1714.3707 72.4712 -244537.1627 25340.0376 86.3833 0.0000 22784.9326 -192763.1539 197.6028 -215548.0864 -192697.7003 197.6028 -170.0391 -134.5374 533375.7045 -170.0391 -134.5374 PRESSURE: 85840 -47.5642 39.9887 65.7539 85.5995 63.162 -102.747 7.93704 -75.0135 94.9942 GPRESSURE: 85840 -22.4926 75.4571 66.4749 39.7627 101.346 -123.403 52.3439 -51.5892 141.387 PRESSAVG: 85840 -26.5363 10.1591 108.799 70.5254 -66.8862 -61.0073 72.4476 -28.596 10.4845 GPRESSAVG: 85840 -29.3195 16.8749 111.839 76.0042 -63.4075 -57.0289 68.807 -21.8092 9.65006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85840 CPU: 225.279, 0.00259295/step Wall: 225.279, 0.00259295/step, 0.000403348 hours remaining, 208.199219 MB of memory in use. ENERGY: 85840 444.1952 1330.1123 1695.9598 64.0394 -244800.2084 25685.8327 77.0675 0.0000 22753.2839 -192749.7176 197.3283 -215503.0015 -192680.3382 197.9529 36.8640 73.4132 533001.5206 -27.6460 -27.6923 PRESSURE: 85880 -89.066 -143.69 -35.7512 -133.166 -133.111 -40.6471 -21.5397 6.16805 158.684 GPRESSURE: 85880 -64.6631 -133.781 45.9749 -109.514 -109.673 -46.4643 -58.2783 -8.42896 203.103 PRESSAVG: 85880 -57.8812 -10.292 50.2917 17.1102 -10.4246 -32.0638 18.0163 4.62015 169.256 GPRESSAVG: 85880 -56.3291 -20.5237 46.1974 16.466 -14.9432 -25.4742 16.716 -6.35428 172.381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85880 CPU: 225.382, 0.00256585/step Wall: 225.382, 0.00256585/step, 0.000370622 hours remaining, 208.199219 MB of memory in use. ENERGY: 85880 445.0100 1322.2149 1724.7843 75.6565 -244694.0486 25534.6493 81.7762 0.0000 22801.9342 -192708.0232 197.7502 -215509.9574 -192643.1343 197.8679 -21.1646 9.5891 532943.4827 33.6501 33.7030 PRESSURE: 85920 -279.179 -15.9948 -71.9129 -37.2105 -242.984 60.5407 -12.2885 156.006 -115.207 GPRESSURE: 85920 -246.548 9.52353 -46.0881 -52.6707 -273.581 77.7548 -26.2821 74.1746 -19.8482 PRESSAVG: 85920 -42.2573 -18.0794 44.7225 -25.4461 -110.858 23.0089 87.8387 99.6444 188.303 GPRESSAVG: 85920 -42.6704 -14.2694 46.1442 -29.3111 -107.571 19.0448 86.287 106.634 185.592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85920 CPU: 225.484, 0.00256585/step Wall: 225.484, 0.00256585/step, 0.000342113 hours remaining, 208.199219 MB of memory in use. ENERGY: 85920 433.4706 1382.6074 1693.4302 67.5620 -244518.8081 25278.8251 90.9825 0.0000 22909.9918 -192661.9386 198.6873 -215571.9304 -192595.1865 198.1998 -212.4568 -179.9922 533153.8014 11.7291 11.7836 PRESSURE: 85960 128.066 -2.67117 107.497 -18.5672 -224.865 -117.819 121.357 -46.2915 139.931 GPRESSURE: 85960 131.64 -4.93107 86.5564 -43.392 -173.86 -46.9593 153.569 -44.2262 174.361 PRESSAVG: 85960 119.273 -8.56263 -10.0051 -42.871 -252.413 11.894 28.8811 94.825 77.3554 GPRESSAVG: 85960 111.867 -14.505 -16.9287 -46.8939 -255.168 16.737 44.8304 95.9521 86.7325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85960 CPU: 225.587, 0.00257026/step Wall: 225.587, 0.00257026/step, 0.000314143 hours remaining, 208.199219 MB of memory in use. ENERGY: 85960 450.6944 1340.4363 1720.0881 69.2587 -244724.0069 25689.4747 89.7048 0.0000 22706.3588 -192657.9910 196.9213 -215364.3499 -192589.7942 197.3726 14.3774 44.0473 533422.3654 -18.5947 -18.8560 PRESSURE: 86000 -307.417 87.1719 13.5011 135.332 42.5254 4.59192 28.2792 42.7693 -106.393 GPRESSURE: 86000 -283.532 68.0538 -31.7384 56.2977 103.341 -32.1655 43.3875 95.8654 -97.9146 PRESSAVG: 86000 -109.867 -18.0377 45.6724 4.40152 -21.3343 -23.8999 47.2886 28.8582 77.9578 GPRESSAVG: 86000 -102.764 -15.1531 47.0183 14.374 -23.7757 -27.1173 37.069 36.5315 72.7661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86000 CPU: 225.692, 0.00261063/step Wall: 225.692, 0.00261063/step, 0.00029007 hours remaining, 208.199219 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: 86000 453.5877 1352.1622 1725.9792 71.8342 -244566.2150 25371.8153 87.3404 0.0000 22920.1018 -192583.3943 198.7750 -215503.4961 -192517.5619 198.1235 -123.7615 -92.7019 533858.3361 -17.7477 -17.9245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86040 15.5768 43.6214 71.3873 34.4775 -62.7732 -136.612 112.99 -176.891 234.926 GPRESSURE: 86040 34.0746 53.7117 36.5177 27.6619 -16.1509 -124.865 96.6614 -130.407 275.744 PRESSAVG: 86040 -67.1182 38.6179 25.246 49.3603 -31.1259 -35.6054 60.889 -32.798 107.878 GPRESSAVG: 86040 -69.6042 38.5566 30.586 54.1992 -31.0133 -44.0681 66.9422 -34.9426 109.347 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86040 CPU: 225.853, 0.00402214/step Wall: 225.853, 0.00402214/step, 0.000402214 hours remaining, 208.324219 MB of memory in use. ENERGY: 86040 411.1698 1353.3293 1717.9000 67.3160 -244646.0694 25546.5331 91.6058 0.0000 22891.3692 -192566.8462 198.5258 -215458.2154 -192501.0699 198.2591 62.5767 97.8894 533301.0405 3.2113 2.9097 PRESSURE: 86080 127.981 -100.408 53.2247 -100.218 -140.571 175.768 27.4663 48.2032 351.478 GPRESSURE: 86080 148.039 -17.1681 112.959 -125.118 -79.0567 151.473 -82.6702 40.6222 382.774 PRESSAVG: 86080 73.5786 -29.8607 12.6977 -24.1553 -166.585 -36.366 19.0855 -127.824 142.193 GPRESSAVG: 86080 72.578 -30.8481 21.6754 -36.9286 -163.521 -34.7316 9.93298 -126.551 140.887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86080 CPU: 225.955, 0.00256769/step Wall: 225.955, 0.00256769/step, 0.000228239 hours remaining, 208.324219 MB of memory in use. ENERGY: 86080 436.5268 1305.0374 1713.7365 76.5764 -244774.7836 25752.7025 92.3960 0.0000 22860.8447 -192536.9634 198.2611 -215397.8080 -192470.9434 198.7375 112.9627 150.5854 533037.5019 16.3956 16.6478 PRESSURE: 86120 40.2364 -98.775 72.6424 -86.3788 -146.028 84.2843 80.1437 1.4625 -142.289 GPRESSURE: 86120 63.8319 -95.699 -41.8344 -121.957 -128.258 91.9192 69.3737 12.8962 -84.0251 PRESSAVG: 86120 10.0867 -85.8846 73.7803 -71.3055 -152.24 63.2821 61.4119 -52.5919 7.63875 GPRESSAVG: 86120 10.1693 -77.3722 63.9796 -77.4031 -152.444 66.5119 65.4882 -59.082 7.80413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86120 CPU: 226.059, 0.00258253/step Wall: 226.059, 0.00258253/step, 0.000200863 hours remaining, 208.324219 MB of memory in use. ENERGY: 86120 441.0614 1335.0464 1707.6044 66.7480 -244043.7735 25153.0679 96.8846 0.0000 22729.9515 -192513.4093 197.1259 -215243.3608 -192439.9616 198.1635 -82.6937 -49.4839 533835.3951 -44.8380 -44.8235 PRESSURE: 86160 76.0509 -173.38 157.611 -233.326 -52.9758 10.2497 176.21 -9.65519 154.254 GPRESSURE: 86160 115.622 -175.252 156.036 -272.471 1.98991 -30.6177 152.055 2.96763 164.127 PRESSAVG: 86160 -4.18318 -79.9935 32.6675 -105.272 -83.8131 15.3844 47.9362 -28.5143 32.4911 GPRESSAVG: 86160 -4.02941 -78.6074 35.5587 -100.713 -87.7885 5.21672 52.3633 -18.7069 35.1794 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86160 CPU: 226.162, 0.00258678/step Wall: 226.162, 0.00258678/step, 0.000172452 hours remaining, 208.324219 MB of memory in use. ENERGY: 86160 440.4628 1379.8686 1709.2908 81.0079 -244783.6450 25681.7175 87.5430 0.0000 22912.1020 -192491.6525 198.7056 -215403.7544 -192426.6417 198.0205 59.1097 93.9128 533546.9966 -18.5017 -18.8795 PRESSURE: 86200 -115.672 118.368 92.9586 8.21216 -168.401 -0.581828 131.699 9.14925 -154.471 GPRESSURE: 86200 -77.8757 107.601 81.5409 -35.2368 -147.729 13.4747 137.909 31.1145 -113.389 PRESSAVG: 86200 50.7986 17.7773 70.7213 -62.2826 -8.4481 55.0914 99.541 47.4854 77.313 GPRESSAVG: 86200 55.1945 11.3607 64.2971 -52.7709 -9.41434 65.7159 96.2836 42.7381 72.9944 TIMING: 86200 CPU: 226.265, 0.00258372/step Wall: 226.265, 0.00258373/step, 0.00014354 hours remaining, 208.324219 MB of memory in use. ENERGY: 86200 450.5545 1325.5415 1714.0125 67.6131 -244514.9039 25486.1881 84.4694 0.0000 22917.3757 -192469.1493 198.7514 -215386.5250 -192398.1266 198.6425 -146.1811 -112.9980 533916.2718 39.8878 39.5915 PRESSURE: 86240 -147.391 -16.5183 -54.4762 -83.781 41.7904 175.609 -111.31 217.979 149.093 GPRESSURE: 86240 -125.75 -51.1675 -68.4875 -98.2092 75.4999 142.137 -77.8927 207.38 195.287 PRESSAVG: 86240 -94.7962 52.5662 -24.0632 -43.3514 -45.6246 19.9348 -26.4021 48.6962 18.0063 GPRESSAVG: 86240 -93.0838 56.2926 -16.7017 -48.0317 -41.0455 12.4485 -23.9837 45.6873 10.039 TIMING: 86240 CPU: 226.368, 0.00256643/step Wall: 226.368, 0.00256643/step, 0.000114063 hours remaining, 208.324219 MB of memory in use. ENERGY: 86240 453.9966 1319.2207 1709.2941 65.1861 -244416.5228 25603.7687 95.1980 0.0000 22765.9552 -192403.9034 197.4382 -215169.8585 -192337.1728 198.4293 14.4975 48.3459 534174.3506 -40.8048 -41.3634 PRESSURE: 86280 123.965 -29.9631 164.553 -121.133 -220.384 -6.0709 93.1269 66.0867 113.206 GPRESSURE: 86280 137.872 -45.7708 154.505 -131.099 -180.57 -14.0174 82.4034 150.492 155.735 PRESSAVG: 86280 -10.2045 -61.8016 94.4864 -139.724 -60.348 -15.585 14.0578 45.2751 114.112 GPRESSAVG: 86280 -11.0542 -64.6969 90.4248 -135.064 -65.3188 -7.07347 9.0351 49.7945 119.345 TIMING: 86280 CPU: 226.471, 0.00257893/step Wall: 226.471, 0.00257893/step, 8.59643e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 86280 450.7480 1343.1305 1703.5309 66.9054 -244428.3963 25392.0938 90.5341 0.0000 22959.8759 -192421.5777 199.1200 -215381.4536 -192356.2545 198.6758 5.5954 37.6789 534425.4849 14.5198 14.3241 PRESSURE: 86320 100.445 18.4291 -32.3162 -56.8746 -175.471 85.8079 -60.4151 217.282 24.3031 GPRESSURE: 86320 115.004 59.9008 26.8432 -33.0148 -172.488 24.6585 -113.66 193.915 117.809 PRESSAVG: 86320 -56.1585 -49.7589 7.5912 -136.994 -40.9751 85.1092 -37.5939 183.637 42.1274 GPRESSAVG: 86320 -60.8797 -45.3836 16.5141 -137.438 -37.274 78.3647 -39.3828 183.066 42.6519 TIMING: 86320 CPU: 226.573, 0.00255703/step Wall: 226.573, 0.00255702/step, 5.68227e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 86320 428.4941 1294.5176 1712.2755 74.2826 -244351.7540 25441.2890 85.0714 0.0000 22874.2666 -192441.5573 198.3775 -215315.8239 -192375.2219 198.8924 -16.9078 20.1084 533857.2108 -18.3354 -18.5006 PRESSURE: 86360 -149.998 -6.84928 156.433 -41.7625 -35.7933 -67.9772 177.672 43.0957 -299.856 GPRESSURE: 86360 -135.571 47.9835 105.842 -73.2287 7.93776 -93.5652 172.012 95.5058 -259.04 PRESSAVG: 86360 163.623 -19.969 66.8936 -76.0106 -138.516 10.3544 57.5756 133.401 48.4327 GPRESSAVG: 86360 162.194 -20.9243 61.3443 -73.1573 -140.247 20.1856 53.6019 125.108 50.6554 TIMING: 86360 CPU: 226.676, 0.00256564/step Wall: 226.676, 0.00256564/step, 2.85071e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 86360 444.8890 1351.1063 1707.2816 73.0549 -244437.4325 25393.7231 93.8410 0.0000 22988.8738 -192384.6627 199.3714 -215373.5365 -192313.4238 198.6382 -161.8826 -128.8910 533711.7763 24.5132 24.2008 PRESSURE: 86400 525.715 -114.051 46.8065 -170.622 133.843 -162.805 21.2994 -115.371 59.2143 GPRESSURE: 86400 554.93 -126.463 -2.49463 -126.962 164.245 -151.752 47.2048 -192.528 112.836 PRESSAVG: 86400 141.514 -68.9505 103.43 -109.286 6.37367 -52.4705 109.751 31.1757 -188.152 GPRESSAVG: 86400 139.355 -71.7921 106.485 -108.145 6.68349 -62.3927 106.624 41.6481 -185.98 TIMING: 86400 CPU: 226.778, 0.00255299/step Wall: 226.778, 0.00255299/step, 0 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: 86400 426.5281 1368.7356 1710.2845 75.0819 -244632.1028 25723.7580 85.9499 0.0000 22874.4032 -192367.3615 198.3787 -215241.7647 -192303.0784 198.5243 239.5906 277.3370 532645.1710 -13.4214 -13.3138 TCL: Setting parameter langevintemp to 203 TCL: Setting parameter langevinpistontemp to 203 TCL: Running for 600 steps PRESSURE: 86400 527.756 -113.915 43.4152 -170.486 136.744 -162.027 17.908 -114.592 58.1729 GPRESSURE: 86400 554.89 -126.442 -2.52452 -126.941 163.678 -151.968 47.1749 -192.744 112.47 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86400 426.5281 1368.7356 1710.2845 75.0819 -244632.1027 25723.7579 85.9499 0.0000 22873.7114 -192368.0534 198.3727 -215241.7647 -192300.8586 198.3727 240.8910 277.0126 532645.1710 240.8910 277.0126 PRESSURE: 86440 -158.335 29.0154 -9.33699 -12.6256 -68.1484 -31.6106 -104.467 -41.2082 -57.276 GPRESSURE: 86440 -149.791 3.73725 -35.7099 18.1919 -8.80645 38.2877 -117.319 -39.9356 -22.2606 PRESSAVG: 86440 56.4022 -120.459 8.96089 -176.074 -4.8275 -96.7402 -65.2529 -85.8507 -63.0442 GPRESSAVG: 86440 57.0928 -125.503 7.83103 -176.147 -5.38141 -87.2666 -66.797 -93.6595 -63.1349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86440 CPU: 226.887, 0.00256995/step Wall: 226.887, 0.00256995/step, 0.00039977 hours remaining, 208.324219 MB of memory in use. ENERGY: 86440 435.0878 1355.7508 1699.4306 74.7100 -244286.7359 25354.1159 81.0284 0.0000 22874.4157 -192412.1968 198.3788 -215286.6125 -192341.9832 198.0093 -94.5864 -60.2858 533202.7150 -3.8232 -3.8078 PRESSURE: 86480 33.1303 62.5107 22.2668 6.9839 203.439 -111.186 -57.525 -81.6486 48.4741 GPRESSURE: 86480 13.473 63.5557 64.5398 15.5537 283.418 -99.0973 -69.5999 -69.1317 94.8556 PRESSAVG: 86480 -38.213 50.5919 46.5124 6.21038 139.477 -18.0921 -40.375 -9.60757 -100.567 GPRESSAVG: 86480 -34.6476 60.3801 46.9626 -1.28404 143.731 -24.8091 -32.0008 -13.3006 -107.65 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86480 CPU: 226.989, 0.0025606/step Wall: 226.989, 0.0025606/step, 0.000369864 hours remaining, 208.324219 MB of memory in use. ENERGY: 86480 451.8899 1311.5457 1709.7132 73.8809 -244775.9927 25847.7789 90.8641 0.0000 22922.1807 -192368.1393 198.7930 -215290.3200 -192302.5611 198.7478 95.0144 130.5822 532585.0380 0.2321 0.4778 PRESSURE: 86520 -397.729 -245.661 9.03709 -330.886 58.4614 56.1858 39.8887 91.3747 -145.342 GPRESSURE: 86520 -399.375 -183.527 -29.489 -301.802 93.1285 41.3147 28.3993 129.03 -73.9459 PRESSAVG: 86520 -99.889 -21.4278 -46.1636 -98.1545 77.7341 6.32985 -74.1469 42.3882 -6.38553 GPRESSAVG: 86520 -99.6812 -22.5405 -46.4753 -100.37 75.341 11.7996 -69.3996 40.3498 -2.90155 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86520 CPU: 227.091, 0.00255406/step Wall: 227.091, 0.00255406/step, 0.000340541 hours remaining, 208.324219 MB of memory in use. ENERGY: 86520 426.6654 1339.5902 1724.0270 73.7268 -244160.0490 25346.1126 91.3422 0.0000 22816.6058 -192341.9791 197.8774 -215158.5849 -192275.1532 198.5499 -161.5366 -126.7308 533972.2720 -9.5135 -9.0806 PRESSURE: 86560 25.8791 -17.2074 -42.9963 -62.1306 130.112 174.053 -19.1624 155.456 -28.5931 GPRESSURE: 86560 30.8978 -49.12 -30.9025 -81.3903 174.468 218.173 -52.9244 115.843 33.6473 PRESSAVG: 86560 -132.632 -77.2512 -62.0627 -151.559 138.291 78.0339 -24.7566 90.4016 -34.5004 GPRESSAVG: 86560 -137.025 -82.1557 -65.3614 -145.829 143.31 74.4393 -31.0735 88.6629 -35.8612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86560 CPU: 227.194, 0.00255863/step Wall: 227.194, 0.00255863/step, 0.000312722 hours remaining, 208.324219 MB of memory in use. ENERGY: 86560 448.2358 1305.1293 1705.4038 61.4383 -244521.5734 25670.9885 84.5061 0.0000 22944.1472 -192301.7244 198.9835 -215245.8716 -192233.4741 198.3350 42.4661 79.6709 533617.6039 -9.6138 -9.8587 PRESSURE: 86600 -54.0627 -151.406 -50.5694 -159.595 102.981 102.731 -13.0146 45.3714 22.5027 GPRESSURE: 86600 26.9632 -164.455 2.31385 -159.081 84.8826 167.42 -14.9549 30.3254 77.7452 PRESSAVG: 86600 37.1432 -36.8788 -38.6831 -66.2852 -12.2132 140.476 -3.74169 98.5736 -31.6191 GPRESSAVG: 86600 37.1421 -31.1515 -35.4411 -70.6262 -13.2779 143.011 -8.48783 102.981 -29.5552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86600 CPU: 227.297, 0.0025726/step Wall: 227.297, 0.00257261/step, 0.000285845 hours remaining, 208.324219 MB of memory in use. ENERGY: 86600 446.1832 1379.3473 1689.0524 70.7799 -244220.0924 25431.8576 86.5533 0.0000 22839.6877 -192276.6309 198.0776 -215116.3186 -192214.4805 198.8325 23.8069 63.1970 534074.1411 -2.2297 -1.8970 PRESSURE: 86640 -110.598 -5.4182 -24.6259 26.9539 -310.371 145.832 -39.6658 105.717 138.867 GPRESSURE: 86640 -70.5328 -35.4524 -31.5066 93.6739 -301.339 155.669 -9.10229 79.4685 190.725 PRESSAVG: 86640 -39.7613 33.0323 38.7294 53.8388 -16.5859 107.069 46.6025 55.1407 21.5477 GPRESSAVG: 86640 -35.1212 26.4537 34.3222 60.7231 -20.8583 103.655 56.7967 60.2619 21.7507 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86640 CPU: 227.399, 0.00257042/step Wall: 227.399, 0.00257042/step, 0.000257042 hours remaining, 208.324219 MB of memory in use. ENERGY: 86640 472.8898 1347.8841 1714.3790 75.3802 -244326.9831 25409.3090 86.1480 0.0000 22927.2210 -192293.7719 198.8368 -215220.9929 -192224.7065 198.5350 -94.0340 -60.3824 533990.6908 -11.5998 -11.4096 PRESSURE: 86680 -198.81 64.2546 -48.8754 55.3401 -41.1355 -18.4598 -99.5455 -30.0926 -341.27 GPRESSURE: 86680 -158.81 17.542 -52.635 111.048 -6.76837 82.6093 -95.5259 -56.7711 -298.312 PRESSAVG: 86680 -22.0234 30.1431 8.29349 53.9282 16.4101 102.231 -18.227 65.064 2.24981 GPRESSAVG: 86680 -21.6742 32.7053 12.8935 46.7549 16.4314 111.454 -19.2542 59.0745 1.59018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86680 CPU: 227.502, 0.00256174/step Wall: 227.502, 0.00256174/step, 0.00022771 hours remaining, 208.324219 MB of memory in use. ENERGY: 86680 451.5718 1329.8351 1710.6128 71.8988 -244135.3891 25331.5689 93.3319 0.0000 22830.8400 -192315.7297 198.0009 -215146.5698 -192246.2921 198.2606 -193.7384 -154.6304 534254.3916 -1.1212 -1.2175 PRESSURE: 86720 1.31342 222.074 -38.3222 188.93 -66.8045 -78.1867 -82.7041 -13.5756 165.991 GPRESSURE: 86720 25.1558 198.12 -78.1649 180.936 -23.9773 -58.4244 -98.9086 38.3737 212.69 PRESSAVG: 86720 -71.3417 68.9333 43.9672 42.7273 83.3428 -23.704 -12.0747 15.1057 53.477 GPRESSAVG: 86720 -72.9907 65.835 41.4607 42.9491 84.1032 -34.6149 -11.8424 21.1039 55.408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86720 CPU: 227.604, 0.00255026/step Wall: 227.604, 0.00255026/step, 0.000198353 hours remaining, 208.324219 MB of memory in use. ENERGY: 86720 434.9552 1316.2984 1705.3618 68.2444 -244307.8683 25554.3154 86.6901 0.0000 22814.9915 -192327.0115 197.8634 -215142.0029 -192262.9174 198.7468 33.4999 71.2893 534219.8740 21.8260 22.1735 PRESSURE: 86760 -132.155 27.4395 15.6207 5.55088 -59.1061 -21.4533 18.824 36.2486 -192.642 GPRESSURE: 86760 -98.1076 11.1437 -48.9239 20.7302 -35.1084 -107.04 67.9071 32.1186 -131.417 PRESSAVG: 86760 79.1131 35.6688 -36.3114 -5.55813 11.7369 -18.9825 -60.6329 51.6154 -97.421 GPRESSAVG: 86760 80.1357 33.234 -34.8986 -3.3716 9.69302 -16.8796 -64.9718 56.872 -95.5428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86760 CPU: 227.707, 0.0025727/step Wall: 227.707, 0.0025727/step, 0.000171514 hours remaining, 208.324219 MB of memory in use. ENERGY: 86760 476.3502 1321.7867 1695.3098 74.6131 -244186.8339 25519.7414 84.7496 0.0000 22724.1976 -192290.0855 197.0760 -215014.2831 -192223.0838 198.6045 -127.9679 -88.2109 534709.2409 -2.1903 -1.9047 PRESSURE: 86800 125.156 3.93359 51.5282 -14.8227 -146.499 -8.27485 -52.7967 47.7759 -29.317 GPRESSURE: 86800 172.741 -13.5353 65.3809 -80.5337 -136.903 -53.9767 -40.0629 43.9566 20.0411 PRESSAVG: 86800 -0.850152 32.7269 14.8674 18.8853 -61.7712 12.682 -32.7199 62.3261 71.6905 GPRESSAVG: 86800 -3.24454 43.3217 16.6508 6.8654 -53.0853 12.4445 -33.3122 59.9362 64.8477 TIMING: 86800 CPU: 227.809, 0.00255828/step Wall: 227.809, 0.00255828/step, 0.000142127 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: 86800 436.3180 1287.4567 1725.2654 66.5439 -244252.6119 25486.7016 90.5517 0.0000 22898.7196 -192261.0549 198.5896 -215159.7745 -192194.3975 198.6205 -16.8867 18.6261 534132.5470 3.0231 2.8393 PRESSURE: 86840 76.1173 -9.73791 54.646 -70.9023 -148.677 -18.821 -55.7156 41.0654 -329.335 GPRESSURE: 86840 103.853 -8.51264 13.6522 -68.163 -162.37 -28.6777 -93.8463 53.1585 -233.299 PRESSAVG: 86840 2.29941 -19.092 47.5022 -63.7617 -68.9753 -48.0125 -61.4766 11.8152 -47.503 GPRESSAVG: 86840 1.63129 -20.6336 43.2097 -57.6617 -75.9517 -50.5973 -59.1308 12.4111 -40.1576 TIMING: 86840 CPU: 227.911, 0.00255746/step Wall: 227.911, 0.00255746/step, 0.000113665 hours remaining, 208.324219 MB of memory in use. ENERGY: 86840 422.8638 1318.8555 1692.0315 72.8954 -244031.5630 25317.0620 91.1385 0.0000 22910.3004 -192206.4160 198.6900 -215116.7164 -192141.5949 198.8313 -133.9651 -97.2720 534438.3330 -38.0596 -38.1593 PRESSURE: 86880 11.5758 -129.079 -143.654 -206.651 33.605 -128.75 -247.656 -68.3441 298.262 GPRESSURE: 86880 67.3024 -173.417 -123.485 -122.931 59.2984 -125.945 -270.801 -29.2162 328.177 PRESSAVG: 86880 139.147 -23.2422 -12.5227 -94.4345 -199.662 -72.3988 -122.988 -7.48432 5.30979 GPRESSAVG: 86880 139.5 -27.1408 -9.69026 -85.8721 -196.31 -60.2818 -126.327 -20.7641 1.41315 TIMING: 86880 CPU: 228.014, 0.00255571/step Wall: 228.014, 0.00255571/step, 8.51902e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 86880 437.2128 1343.6304 1694.5963 64.0906 -244112.0362 25443.9950 83.3376 0.0000 22884.7439 -192160.4295 198.4684 -215045.1734 -192089.8811 198.2115 114.4808 151.5926 533855.1562 -18.4020 -18.4657 PRESSURE: 86920 -122.769 13.0607 -161.79 8.15256 -171.785 97.481 -167.168 137.141 31.3351 GPRESSURE: 86920 -106.122 6.19408 -82.3635 88.6174 -143.148 74.3621 -185.71 119.831 99.8114 PRESSAVG: 86920 65.9222 22.0957 -67.6738 -31.4488 -88.1827 -8.31233 -125.978 40.4491 104.801 GPRESSAVG: 86920 66.8754 18.4784 -66.5042 -27.3677 -91.2335 -11.5174 -127.04 48.7116 106.665 TIMING: 86920 CPU: 228.116, 0.00256043/step Wall: 228.116, 0.00256043/step, 5.68985e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 86920 477.4313 1350.4919 1703.0315 67.9084 -244136.6444 25433.1623 85.8096 0.0000 22884.8040 -192134.0053 198.4689 -215018.8094 -192066.2502 199.2842 -87.7396 -49.8198 533582.4620 27.5135 27.4357 PRESSURE: 86960 -73.893 -24.203 -14.3309 3.16184 -309.394 -3.5172 72.3608 -44.0545 -245.576 GPRESSURE: 86960 -26.8209 -49.8032 -6.80876 111.727 -305.433 26.9986 52.4133 -46.4921 -185.974 PRESSAVG: 86960 78.5467 0.246176 -82.3442 19.9698 -100.89 21.6698 -39.4592 26.1958 -27.3258 GPRESSAVG: 86960 73.7223 8.03885 -81.9422 13.0336 -95.8623 19.6569 -36.1367 24.0422 -27.0631 TIMING: 86960 CPU: 228.219, 0.00256395/step Wall: 228.219, 0.00256395/step, 2.84884e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 86960 414.3054 1349.5629 1692.7606 63.8621 -243555.0535 24911.8751 91.6506 0.0000 22958.4283 -192072.6084 199.1074 -215031.0367 -192011.3815 198.9497 -209.6213 -172.7426 534480.2023 -16.5564 -16.4010 PRESSURE: 87000 28.041 -77.2152 -0.981325 -30.8153 -103.568 130.341 105.463 18.8488 32.1648 GPRESSURE: 87000 43.9383 -11.0029 51.3955 -74.5041 -77.5813 204.535 68.6519 8.29056 99.4573 PRESSAVG: 87000 82.2668 15.7537 -112.487 53.7593 -162.723 12.1059 -4.36584 -68.5385 104.856 GPRESSAVG: 87000 83.2932 13.0088 -108.778 50.8304 -166.694 21.2709 -2.30995 -76.0671 107.204 TIMING: 87000 CPU: 228.323, 0.00260558/step Wall: 228.323, 0.00260558/step, 0 hours remaining, 208.324219 MB of memory in use. ENERGY: 87000 416.2311 1330.1519 1711.2369 65.6111 -243985.5509 25369.2324 87.0149 0.0000 22972.2491 -192033.8235 199.2273 -215006.0726 -191963.9553 199.1267 -14.4542 21.9381 533814.2273 8.1331 7.9344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 204 TCL: Setting parameter langevinpistontemp to 204 TCL: Running for 600 steps PRESSURE: 87000 28.8711 -76.3606 -0.225144 -29.9607 -103.02 127.821 106.219 16.3286 36.2557 GPRESSURE: 87000 43.8556 -10.482 51.4282 -73.9832 -76.9051 204.401 68.6846 8.15599 100.06 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 87000 416.2311 1330.1519 1711.2369 65.6111 -243985.5503 25369.2324 87.0149 0.0000 22971.5537 -192034.5184 199.2212 -215006.0721 -191970.7221 199.2212 -12.6311 22.3368 533814.2273 -12.6311 22.3368 PRESSURE: 87040 173.103 73.6399 -80.7767 50.4255 -119.029 -103.956 -22.3641 -212.137 102.515 GPRESSURE: 87040 179.896 117.06 -224.937 46.871 -66.2743 -144.774 61.7782 -140.625 147.528 PRESSAVG: 87040 0.176746 -44.8371 -101.477 -38.4252 -65.354 54.975 -22.5593 -64.1915 65.2486 GPRESSAVG: 87040 3.31194 -43.7092 -117.567 -37.4383 -61.3218 48.6224 -21.499 -52.2625 57.4851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87040 CPU: 228.448, 0.00256684/step Wall: 228.448, 0.00256685/step, 0.000399287 hours remaining, 208.324219 MB of memory in use. ENERGY: 87040 439.4690 1323.0165 1708.8056 71.2292 -244297.9475 25599.3190 86.3900 0.0000 23062.3224 -192007.3958 200.0084 -215069.7182 -191937.1801 199.3761 52.1964 87.0496 533336.2840 0.0238 -0.1749 PRESSURE: 87080 247.692 -34.7525 -32.7796 -53.2502 -25.1977 23.0864 -96.4285 -56.9141 -136.609 GPRESSURE: 87080 249.71 -103.223 -78.1362 -11.696 19.7976 6.59599 -130.012 37.5882 -88.78 PRESSAVG: 87080 156.557 36.7626 -28.5228 -8.57993 16.2646 -46.2245 -25.1806 -143.678 -110.345 GPRESSAVG: 87080 155.782 28.007 -11.8205 -2.12662 13.6641 -54.3081 -32.5494 -140.097 -108.068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87080 CPU: 228.551, 0.0025581/step Wall: 228.551, 0.0025581/step, 0.000369503 hours remaining, 208.324219 MB of memory in use. ENERGY: 87080 447.8700 1336.3515 1707.0562 69.6615 -244168.5903 25443.3515 83.4194 0.0000 23038.4654 -192042.4150 199.8015 -215080.8803 -191974.2218 199.7238 28.6283 60.2425 533414.1293 20.8257 20.4592 PRESSURE: 87120 -313.659 168.893 82.3309 153.862 -418.899 -21.3342 -59.9055 -87.7735 31.6216 GPRESSURE: 87120 -317.374 169.365 55.9711 137.117 -341.823 -150.989 -62.8315 -15.4655 59.2636 PRESSAVG: 87120 91.6795 -26.6702 12.373 -37.8472 -53.4503 71.8492 -100.531 -1.06958 -41.5716 GPRESSAVG: 87120 86.6843 -14.6833 6.25679 -44.8666 -49.3112 69.6814 -100.708 -1.5437 -41.0379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87120 CPU: 228.653, 0.00255034/step Wall: 228.653, 0.00255034/step, 0.000340046 hours remaining, 208.324219 MB of memory in use. ENERGY: 87120 438.7080 1340.5768 1695.7326 70.7738 -243774.2282 25183.3840 83.8772 0.0000 22916.0121 -192045.1636 198.7395 -214961.1757 -191977.4015 199.0868 -233.6454 -199.9780 534938.9442 -1.1141 -1.2216 PRESSURE: 87160 221.642 21.28 -101.153 7.37353 297.441 52.1852 -169.701 41.4854 3.13474 GPRESSURE: 87160 252.867 42.2783 -148.747 18.3505 300.998 42.7892 -122.766 137.743 72.0454 PRESSAVG: 87160 -66.4566 81.6206 -24.2073 67.8061 59.0224 -77.0609 -135.191 -119.532 4.04794 GPRESSAVG: 87160 -59.8415 72.1651 -29.8431 75.1566 51.8371 -78.3669 -123.226 -116.898 3.97567 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87160 CPU: 228.755, 0.00257235/step Wall: 228.755, 0.00257235/step, 0.000314398 hours remaining, 208.324219 MB of memory in use. ENERGY: 87160 435.6409 1323.4672 1696.7108 64.6002 -244488.2472 25827.6208 86.5925 0.0000 23020.4080 -192033.2068 199.6449 -215053.6149 -191966.1181 199.2565 174.0727 208.6371 534334.1283 -1.1287 -1.3429 PRESSURE: 87200 -51.2566 -24.4303 26.1028 -24.9218 76.0539 -17.5276 39.8099 -13.1186 -9.61697 GPRESSURE: 87200 10.9602 0.339676 -3.08421 -32.2949 78.8059 119.807 42.4058 -56.6052 38.2326 PRESSAVG: 87200 -38.3885 -16.1488 43.7063 -23.8814 3.35171 9.66371 14.3657 11.7317 -9.88244 GPRESSAVG: 87200 -41.904 -12.2016 47.0582 -27.7206 2.55921 16.9888 3.51397 7.30337 -5.22061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87200 CPU: 228.858, 0.00255424/step Wall: 228.858, 0.00255424/step, 0.000283804 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: 87200 424.5975 1330.7525 1694.2750 68.3870 -243900.4571 25353.4841 87.8577 0.0000 22919.9705 -192021.1328 198.7739 -214941.1033 -191955.0945 199.1247 5.0601 42.6662 534683.3584 -14.9731 -14.8551 PRESSURE: 87240 -252.709 155.467 -23.7816 133.171 68.7709 -174.572 54.3677 -193.281 -64.3998 GPRESSURE: 87240 -185.09 125.178 40.481 96.2456 76.1398 -169.843 0.287167 -191.498 -38.5442 PRESSAVG: 87240 -53.8678 50.5928 -36.5205 53.5476 34.4169 -22.4418 22.7004 -30.8136 26.2974 GPRESSAVG: 87240 -54.612 50.1613 -32.4547 49.7845 34.4864 -17.2308 30.5829 -40.1945 26.1481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87240 CPU: 228.96, 0.00255347/step Wall: 228.96, 0.00255347/step, 0.000255347 hours remaining, 208.324219 MB of memory in use. ENERGY: 87240 428.3560 1346.4240 1693.1153 64.4200 -244135.7369 25408.4534 94.4668 0.0000 23118.9492 -191981.5522 200.4995 -215100.5014 -191914.6517 199.2636 -82.7795 -49.1648 534545.7494 2.2822 2.0075 PRESSURE: 87280 -99.6951 -31.2408 56.9883 -90.5229 -4.63908 71.9493 183.399 38.5233 -257.084 GPRESSURE: 87280 -50.8662 -34.2294 77.8056 -78.7113 20.8401 33.3386 66.0456 40.3323 -225.022 PRESSAVG: 87280 -36.1088 36.5514 5.58398 -5.75923 139.258 2.34032 108.389 -21.8736 -75.5542 GPRESSAVG: 87280 -31.3303 38.285 0.645545 1.14411 140.966 -0.668143 108.307 -15.3865 -83.2081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87280 CPU: 229.062, 0.00256792/step Wall: 229.062, 0.00256792/step, 0.000228259 hours remaining, 208.324219 MB of memory in use. ENERGY: 87280 415.2080 1351.3610 1711.3352 68.4212 -243944.4707 25387.0117 88.2022 0.0000 23001.4536 -191921.4778 199.4805 -214922.9315 -191851.2027 200.1147 -120.4727 -85.0159 534489.3118 9.1985 8.8092 PRESSURE: 87320 -282.016 -98.5763 30.596 -139.325 -288.649 -141.913 149.675 -172.984 -86.3797 GPRESSURE: 87320 -258.2 -103.266 -8.78429 -106.481 -237.47 -128.698 162.992 -168.114 -63.6555 PRESSAVG: 87320 48.6403 -25.5505 -46.008 -86.5778 -159.726 -25.0321 82.094 -57.3826 73.9058 GPRESSAVG: 87320 45.8266 -24.1444 -40.2223 -92.0505 -155.306 -18.5404 78.7759 -66.1941 74.0837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87320 CPU: 229.165, 0.00256498/step Wall: 229.165, 0.00256499/step, 0.000199499 hours remaining, 208.324219 MB of memory in use. ENERGY: 87320 428.8329 1332.5593 1729.6948 74.3376 -243587.2266 24990.5154 82.8409 0.0000 23045.1351 -191903.3106 199.8594 -214948.4457 -191831.7982 199.4039 -219.0150 -186.4418 534238.3721 -12.3933 -11.7987 PRESSURE: 87360 -24.7732 103.034 -162.904 74.6375 -89.0327 87.0531 -112.388 44.2643 303.153 GPRESSURE: 87360 14.4946 76.7397 -186.592 52.484 10.488 100.12 -135.48 -0.627553 281.037 PRESSAVG: 87360 26.0038 11.8071 -78.3235 -23.2596 -50.2949 14.9511 5.23807 -26.4273 42.3241 GPRESSAVG: 87360 24.499 14.7937 -74.3306 -22.0525 -52.3445 2.33586 2.24227 -9.03356 45.9627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87360 CPU: 229.268, 0.0025682/step Wall: 229.268, 0.0025682/step, 0.000171213 hours remaining, 208.324219 MB of memory in use. ENERGY: 87360 439.2888 1365.0747 1700.5825 66.8730 -244178.9356 25614.0263 85.7218 0.0000 23093.0702 -191814.2983 200.2751 -214907.3685 -191755.5278 200.2679 63.1157 102.0066 533023.0407 6.0110 6.0391 PRESSURE: 87400 -260.95 66.534 -113.701 45.3792 -41.5578 63.2788 -107.094 3.98827 -198.473 GPRESSURE: 87400 -275.81 55.564 -148.715 42.7279 44.2654 84.4388 -41.9264 -48.3248 -157.079 PRESSAVG: 87400 -127.451 21.0281 -97.2629 5.74407 -2.01484 34.4315 -69.3666 -21.5393 87.9893 GPRESSAVG: 87400 -125.238 15.0674 -109.929 1.32741 -2.53393 36.8944 -56.2721 -35.249 86.8713 TIMING: 87400 CPU: 229.371, 0.00257977/step Wall: 229.371, 0.00257978/step, 0.000143321 hours remaining, 208.324219 MB of memory in use. ENERGY: 87400 435.1351 1337.0559 1706.1933 67.3511 -243754.5629 25260.1179 86.4569 0.0000 23105.1635 -191757.0892 200.3800 -214862.2527 -191684.1899 200.5512 -166.9938 -129.5410 533686.1376 -13.8255 -13.6335 PRESSURE: 87440 -269.187 -17.5051 121.835 -66.8739 -156.825 -23.3549 27.2964 -35.8633 96.8396 GPRESSURE: 87440 -205.289 12.2962 104.936 -92.3479 -152.574 9.23113 25.0669 -73.6135 134.788 PRESSAVG: 87440 -101.508 -1.14337 22.2219 -47.0101 80.0191 17.8272 -20.6531 -20.826 34.2459 GPRESSAVG: 87440 -94.6488 4.4546 33.2444 -44.6391 76.5561 12.6927 -32.6421 -14.9761 29.6833 TIMING: 87440 CPU: 229.474, 0.00257687/step Wall: 229.474, 0.00257687/step, 0.000114527 hours remaining, 208.324219 MB of memory in use. ENERGY: 87440 437.1270 1336.7615 1704.5557 67.9323 -243881.9480 25320.9375 92.9135 0.0000 23165.9535 -191755.7671 200.9072 -214921.7206 -191692.5987 200.7118 -109.7243 -74.3585 533957.8704 4.2523 3.8635 PRESSURE: 87480 67.6215 121.56 28.5508 61.9267 -3.3489 -156.315 -175.869 -146.189 -27.3591 GPRESSURE: 87480 158.612 154.044 37.9987 94.8458 -19.6731 -166.803 -230.138 -128.526 9.20301 PRESSAVG: 87480 20.5425 67.0611 -17.1695 10.5722 2.88051 -41.3672 -167.356 -41.1587 -1.11668 GPRESSAVG: 87480 19.0333 65.1716 -19.9017 10.0234 4.76408 -31.7564 -168.302 -39.5114 -1.019 TIMING: 87480 CPU: 229.577, 0.00256562/step Wall: 229.577, 0.00256562/step, 8.55207e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 87480 438.5988 1361.7794 1711.6600 75.9166 -243927.2765 25420.0633 88.6172 0.0000 23076.9075 -191753.7338 200.1349 -214830.6413 -191688.4672 200.2657 12.3045 49.3806 533956.0626 7.4354 7.5928 PRESSURE: 87520 -234.42 35.6511 110.435 30.2136 25.4991 -21.4486 -111.37 33.9077 -193.337 GPRESSURE: 87520 -183.713 80.4288 165.335 49.3071 43.2473 -6.76267 -160.151 42.0359 -147.991 PRESSAVG: 87520 38.4382 25.431 67.2974 -18.6847 -29.2449 22.6556 -160.477 57.4461 -11.2641 GPRESSAVG: 87520 39.7183 27.3301 65.7878 -14.8832 -32.859 23.1694 -162.029 52.6886 -9.3085 TIMING: 87520 CPU: 229.68, 0.0025783/step Wall: 229.68, 0.0025783/step, 5.72955e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 87520 456.7620 1345.7013 1695.2108 71.3313 -243556.6880 25210.4604 87.7984 0.0000 23017.7873 -191671.6365 199.6222 -214689.4238 -191603.6387 199.9105 -134.0860 -96.1525 534650.8291 -0.6902 -0.8164 PRESSURE: 87560 -64.647 128.816 84.6729 132.012 -12.8798 -181.435 -114.705 -113.021 -41.1516 GPRESSURE: 87560 -17.3386 47.356 124.567 216.554 42.9085 -158.832 -168.488 -182.634 -42.4773 PRESSAVG: 87560 112.8 -38.192 27.511 -28.4901 -70.218 -97.9491 -176.615 -36.2869 2.92169 GPRESSAVG: 87560 106.496 -49.0882 30.2216 -18.1171 -66.38 -99.6404 -174.443 -36.3445 4.59958 TIMING: 87560 CPU: 229.783, 0.0025672/step Wall: 229.783, 0.0025672/step, 2.85245e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 87560 453.7928 1330.3979 1712.0819 71.9528 -243618.1199 25211.8665 91.3174 0.0000 23082.5660 -191664.1446 200.1840 -214746.7105 -191597.6080 200.6117 -39.5595 -5.6358 534073.6663 15.1678 14.9052 PRESSURE: 87600 -8.82071 -58.5681 76.6354 -88.9347 -121.096 -76.7636 -98.146 -7.89204 -126.998 GPRESSURE: 87600 27.1873 -36.7507 72.8494 -100.847 -82.6446 6.87806 -166.691 -25.8087 -106.619 PRESSAVG: 87600 68.9245 96.8926 93.5339 77.4545 -19.5972 -47.4066 -102.352 27.2285 -153.458 GPRESSAVG: 87600 72.4231 102.439 92.7021 71.0113 -25.37 -43.9893 -106.098 25.9194 -151.254 TIMING: 87600 CPU: 229.885, 0.00255692/step Wall: 229.885, 0.00255693/step, 0 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: 87600 482.4381 1326.2268 1698.4982 74.2622 -243506.1068 25160.5854 91.0905 0.0000 23040.9651 -191632.0405 199.8232 -214673.0056 -191563.6348 200.2909 -85.6380 -54.0254 534078.3232 -34.7102 -34.7337 TCL: Setting parameter langevintemp to 205 TCL: Setting parameter langevinpistontemp to 205 TCL: Running for 600 steps PRESSURE: 87600 -12.0382 -62.9561 75.3094 -93.3225 -122.627 -74.7695 -99.4719 -5.89795 -132.313 GPRESSURE: 87600 27.318 -37.2107 73.3524 -101.306 -82.5756 6.96275 -166.188 -25.724 -106.973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87600 482.4381 1326.2268 1698.4982 74.2622 -243506.1078 25160.5854 91.0905 0.0000 23040.2613 -191632.7453 199.8171 -214673.0066 -191564.3394 199.8171 -88.9927 -54.0769 534078.3232 -88.9927 -54.0769 PRESSURE: 87640 -127.716 -275.002 -123.252 -258.536 117.625 -53.3879 -211.529 -4.03443 -128.974 GPRESSURE: 87640 -91.0898 -319.082 -88.0732 -257.315 156.365 14.9517 -283.803 -39.0573 -98.9509 PRESSAVG: 87640 -26.79 -81.5444 -50.294 -89.657 -2.40731 14.5137 -182.415 73.0641 -23.2159 GPRESSAVG: 87640 -31.3059 -81.9041 -50.5534 -91.8179 1.69733 9.05391 -180.468 66.9082 -22.9904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87640 CPU: 229.993, 0.00256002/step Wall: 229.993, 0.00256002/step, 0.000398226 hours remaining, 208.324219 MB of memory in use. ENERGY: 87640 440.5959 1308.5763 1706.9115 68.9331 -243591.0930 25276.9472 91.2361 0.0000 23074.3439 -191623.5491 200.1127 -214697.8930 -191553.8531 200.5699 -46.3549 -11.2253 533857.3713 -17.4711 -17.5330 PRESSURE: 87680 -31.9431 -29.6238 74.6205 -46.8796 117.282 -25.554 -4.1802 -22.0445 58.4617 GPRESSURE: 87680 -17.9665 38.0606 6.24932 -72.4795 135.375 15.0306 34.5936 -21.8041 129.37 PRESSAVG: 87680 5.754 -88.0204 -18.2401 -88.0208 88.3051 -27.9687 -100.189 -4.62413 -107.623 GPRESSAVG: 87680 5.71476 -90.6498 -15.8088 -85.1677 87.8146 -24.7865 -101.634 5.39762 -107.569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87680 CPU: 230.096, 0.00257913/step Wall: 230.096, 0.00257913/step, 0.000372541 hours remaining, 208.324219 MB of memory in use. ENERGY: 87680 439.4875 1371.7127 1721.8732 79.2279 -243751.4741 25345.6079 97.8875 0.0000 23091.1772 -191604.5002 200.2587 -214695.6774 -191539.5114 200.3391 47.9336 82.2597 533518.1032 -4.5213 -4.6797 PRESSURE: 87720 141.162 -45.4941 -10.7158 -80.1542 -112.997 98.4913 -5.35871 41.2097 201.073 GPRESSURE: 87720 163.326 -34.2036 -86.5306 -72.0432 -67.596 103.942 37.4997 -48.2176 239.41 PRESSAVG: 87720 51.7836 -19.946 -5.74736 -49.2795 -36.52 -44.8925 -42.4938 -72.4595 -27.6636 GPRESSAVG: 87720 55.0279 -13.0467 -9.49624 -50.4816 -37.8241 -52.756 -40.6292 -74.4321 -28.8307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87720 CPU: 230.199, 0.00257769/step Wall: 230.199, 0.00257769/step, 0.000343693 hours remaining, 208.324219 MB of memory in use. ENERGY: 87720 482.2548 1328.5377 1707.8775 71.7295 -243927.3194 25429.7533 99.5255 0.0000 23193.8046 -191613.8364 201.1487 -214807.6411 -191546.8496 200.4705 76.4125 111.7133 532593.2840 -4.1333 -3.8756 PRESSURE: 87760 -160.118 -25.2886 -36.4789 -8.82732 -281.529 -187.257 16.703 -211.595 157.52 GPRESSURE: 87760 -155.442 43.1104 19.8298 -31.0416 -253.074 -186.398 -54.9997 -161.917 224.677 PRESSAVG: 87760 -25.0584 -0.400297 -149.937 -9.88283 -60.1686 55.0464 -125.85 6.95504 91.0767 GPRESSAVG: 87760 -26.9712 3.0608 -154.848 -9.16634 -59.1198 55.8608 -120.387 8.83252 91.6001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87760 CPU: 230.302, 0.00258128/step Wall: 230.302, 0.00258128/step, 0.000315489 hours remaining, 208.324219 MB of memory in use. ENERGY: 87760 465.1255 1349.9537 1704.5170 64.4301 -243470.3355 25243.4311 87.2160 0.0000 22975.0256 -191580.6366 199.2513 -214555.6622 -191507.8150 200.0883 -94.7092 -61.2796 533993.3685 1.9499 1.8364 PRESSURE: 87800 -132.18 8.43934 -100.666 90.7598 189.973 -25.9844 -135.052 -33.8591 -88.8224 GPRESSURE: 87800 -68.5725 -36.7125 -56.4921 4.00866 197.137 -85.8872 -154.155 -27.0534 -50.1644 PRESSAVG: 87800 -19.0306 5.93496 -45.4874 50.0292 -49.3676 -27.887 -26.6105 -37.2399 79.8906 GPRESSAVG: 87800 -18.9739 -1.7892 -35.2634 51.4404 -47.7459 -24.1111 -36.3998 -36.9847 78.6461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87800 CPU: 230.405, 0.00256466/step Wall: 230.405, 0.00256466/step, 0.000284962 hours remaining, 208.324219 MB of memory in use. ENERGY: 87800 475.0305 1320.5292 1709.8475 73.3964 -243874.2709 25360.5214 88.1209 0.0000 23273.8245 -191573.0004 201.8427 -214846.8250 -191501.1669 200.6420 -10.3432 26.1333 533405.1441 3.8308 3.9754 PRESSURE: 87840 -72.5622 -1.9974 99.7911 62.0701 -21.299 -6.22926 -3.53629 -30.8774 -58.1193 GPRESSURE: 87840 -64.3827 106.946 98.3743 44.4757 16.7652 -79.7497 -28.6041 4.82913 -2.43452 PRESSAVG: 87840 -7.47847 -27.4991 -19.0269 55.9698 53.0409 34.9755 -79.1477 17.5957 33.4252 GPRESSAVG: 87840 -9.52715 -22.5141 -24.4853 48.7491 46.4556 35.4953 -75.1781 11.5166 40.7488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87840 CPU: 230.508, 0.00258362/step Wall: 230.508, 0.00258362/step, 0.000258362 hours remaining, 208.324219 MB of memory in use. ENERGY: 87840 435.8928 1370.4267 1704.9583 74.0951 -243533.7720 25156.6910 87.4149 0.0000 23110.3780 -191593.9151 200.4252 -214704.2931 -191525.3747 201.1222 -50.6602 -16.6840 534000.3142 26.3292 25.8924 PRESSURE: 87880 -83.7513 65.7829 -124.72 96.594 -198.858 101.474 -264.055 46.1263 -20.8102 GPRESSURE: 87880 -42.8299 13.2212 -81.9418 90.9672 -166.968 87.72 -296.393 32.8842 9.45276 PRESSAVG: 87880 36.8674 -18.073 -64.0141 34.7666 -81.3052 2.88751 -200.331 -39.7182 89.9518 GPRESSAVG: 87880 36.0263 -22.0956 -66.8675 38.3104 -72.3314 -1.06823 -199.604 -32.621 81.1253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87880 CPU: 230.611, 0.00257771/step Wall: 230.611, 0.00257771/step, 0.00022913 hours remaining, 208.324219 MB of memory in use. ENERGY: 87880 454.4555 1351.1507 1704.7688 77.7631 -243330.1664 25012.2261 88.2008 0.0000 23121.0941 -191520.5074 200.5181 -214641.6015 -191451.9589 200.7661 -101.1400 -66.7817 534219.4233 15.1713 14.9400 PRESSURE: 87920 -69.832 -5.29657 -46.1295 -0.383834 -17.59 -56.7238 -189.469 -39.3527 -248.362 GPRESSURE: 87920 -30.4077 -13.109 -93.7901 16.53 4.82844 -55.1597 -204.29 -36.8077 -198.828 PRESSAVG: 87920 89.0609 -81.2753 -14.2942 -80.2466 -47.5339 32.208 -154.458 6.82719 -131.306 GPRESSAVG: 87920 86.4056 -78.0665 -7.73577 -83.2806 -48.7635 40.3634 -161.145 2.6346 -126.899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87920 CPU: 230.714, 0.00256933/step Wall: 230.714, 0.00256933/step, 0.000199837 hours remaining, 208.324219 MB of memory in use. ENERGY: 87920 431.1037 1354.3261 1706.4516 75.8653 -243224.6886 24994.5654 84.6985 0.0000 23139.7316 -191437.9465 200.6798 -214577.6780 -191370.6445 201.0380 -111.9282 -74.8023 534389.9369 -29.9263 -29.7523 PRESSURE: 87960 237.204 -90.5429 -162.619 -91.7029 -53.8685 -19.2826 -293.566 27.442 50.7464 GPRESSURE: 87960 224.522 -95.2179 -227.67 -135.785 24.6535 6.89316 -296.004 -10.1134 90.8552 PRESSAVG: 87960 252.361 -72.5072 -39.0877 -61.5543 16.2669 -21.0786 -186.484 22.3368 -123.091 GPRESSAVG: 87960 258.164 -80.3364 -47.9913 -56.0282 17.3948 -20.783 -173.289 17.7989 -129.756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87960 CPU: 230.817, 0.00255678/step Wall: 230.817, 0.00255678/step, 0.000170452 hours remaining, 208.324219 MB of memory in use. ENERGY: 87960 421.6589 1344.0584 1694.2875 63.8678 -243461.7230 25286.2864 84.0069 0.0000 23121.0364 -191446.5207 200.5176 -214567.5571 -191377.4909 200.0660 78.0272 113.3435 533441.3159 48.5124 48.6009 PRESSURE: 88000 -228.918 22.0872 -42.8789 -65.677 -100.198 -151.613 -119.875 -114.764 -249.909 GPRESSURE: 88000 -210.515 34.4374 -47.243 1.68112 -73.8072 -204.04 -150.812 -90.0654 -186.543 PRESSAVG: 88000 -42.2195 -60.1766 -95.3165 -111.444 -2.45503 -23.8772 -191.341 20.1966 32.4931 GPRESSAVG: 88000 -45.2926 -50.5861 -92.0844 -113.683 -4.43807 -39.6678 -193.28 34.6364 36.7865 TIMING: 88000 CPU: 230.921, 0.00261813/step Wall: 230.921, 0.00261813/step, 0.000145452 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: 88000 426.7632 1329.9130 1716.4960 74.0207 -242947.2154 24826.1880 86.1737 0.0000 23070.5270 -191417.1338 200.0796 -214487.6609 -191345.7018 200.7722 -193.0084 -156.9551 533924.2892 -4.0604 -4.3147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88040 17.1377 37.8192 -159.024 -38.0178 381.282 26.7611 -264.438 63.4636 126.561 GPRESSURE: 88040 85.126 10.3503 -77.912 -64.3576 410.582 55.8841 -300.497 -40.1804 131.844 PRESSAVG: 88040 60.128 -14.833 -10.6024 -104.609 86.6027 -71.9759 -105.705 -27.1618 -25.5298 GPRESSAVG: 88040 62.882 -13.7959 -8.87022 -110.968 84.4513 -58.5836 -108.373 -35.1274 -26.1121 TIMING: 88040 CPU: 231.154, 0.00582392/step Wall: 231.154, 0.00582392/step, 0.000258841 hours remaining, 208.324219 MB of memory in use. ENERGY: 88040 436.9557 1330.7589 1718.8192 83.1277 -243783.2169 25544.2277 82.3657 0.0000 23154.4027 -191432.5593 200.8070 -214586.9620 -191364.9260 200.4959 174.9938 209.1839 532230.1918 40.4003 40.4071 PRESSURE: 88080 -358.27 80.9079 61.5552 40.2491 -291.797 -113.111 -21.6539 -41.5562 -241.262 GPRESSURE: 88080 -343.463 58.6436 -43.5496 14.0902 -263.724 -40.4261 7.35592 -140.381 -177.294 PRESSAVG: 88080 -66.7889 54.5548 35.34 -8.48731 73.6176 -45.9549 -56.7757 -1.59685 39.9817 GPRESSAVG: 88080 -66.8973 38.0328 33.8835 0.634475 73.1479 -50.0918 -56.7731 -3.77878 39.8689 TIMING: 88080 CPU: 231.257, 0.00257654/step Wall: 231.257, 0.00257654/step, 8.58846e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 88080 453.3225 1377.2517 1711.4080 67.6104 -242984.6854 24763.8675 89.4297 0.0000 23126.5415 -191395.2543 200.5654 -214521.7958 -191323.3344 200.9260 -297.1097 -261.4936 534027.3555 15.6035 15.3732 PRESSURE: 88120 146.766 52.7668 -55.0205 34.3175 -113.042 -102.939 -143.396 -26.0547 -107.071 GPRESSURE: 88120 215.909 23.7107 -60.2813 -36.515 -94.5014 -20.589 -89.2039 -52.2459 -95.1516 PRESSAVG: 88120 -54.2431 -96.4028 -34.6698 -113.468 3.9608 -50.5816 -106.764 27.7778 -45.341 GPRESSAVG: 88120 -50.1387 -86.205 -39.5817 -119.398 5.33578 -55.9113 -98.0673 32.9845 -51.246 TIMING: 88120 CPU: 231.36, 0.0025679/step Wall: 231.36, 0.0025679/step, 5.70645e-05 hours remaining, 208.324219 MB of memory in use. ENERGY: 88120 443.2359 1364.7558 1727.5316 68.7111 -243487.2307 25074.6873 91.2141 0.0000 23309.0892 -191408.0057 202.1485 -214717.0949 -191334.0072 200.5592 -24.4490 8.7521 532861.9170 -31.8745 -32.0163 LDB: ============= START OF LOAD BALANCING ============== 234.949 LDB: ============== END OF LOAD BALANCING =============== 234.949 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 234.951 PRESSURE: 88160 170.246 -141.52 -30.2031 -129.401 129.894 -88.9519 -105.788 1.67691 -39.5504 GPRESSURE: 88160 184.741 -194.353 -12.1431 -51.9168 137.245 -148.718 -41.3905 72.6369 48.9079 PRESSAVG: 88160 97.4301 -32.9422 53.3164 -35.3584 -52.1198 -23.8197 -26.7298 58.5621 6.75941 GPRESSAVG: 88160 95.8512 -30.8299 72.8462 -37.8057 -55.4035 -15.5076 -39.6589 53.789 11.9764 TIMING: 88160 CPU: 231.465, 0.00262042/step Wall: 231.465, 0.00262041/step, 2.91157e-05 hours remaining, 208.835938 MB of memory in use. ENERGY: 88160 447.4759 1377.9072 1706.4318 71.4460 -243422.3846 25185.9395 88.0014 0.0000 23155.2726 -191389.9100 200.8145 -214545.1827 -191320.3720 200.4658 86.8631 123.6314 532469.5460 17.3566 17.4747 PRESSURE: 88200 5.75425 55.1021 35.8796 74.4679 -133.614 -135.6 1.28912 -25.3562 -68.6655 GPRESSURE: 88200 49.7736 -57.5982 -15.6767 204.34 -134.038 -158.719 -29.5432 -66.2089 4.74643 PRESSAVG: 88200 -49.3264 49.7526 32.3561 66.5427 -32.5459 -101.014 -18.9975 6.42457 0.838074 GPRESSAVG: 88200 -51.5486 47.1669 28.5973 68.3167 -30.5126 -107.82 -20.3433 9.97887 1.59122 TIMING: 88200 CPU: 231.568, 0.00257327/step Wall: 231.568, 0.00257327/step, 0 hours remaining, 208.835938 MB of memory in use. ENERGY: 88200 426.2890 1380.5510 1722.7734 68.0082 -243174.4157 25026.2789 90.7681 0.0000 23080.2776 -191379.4696 200.1641 -214459.7472 -191311.3117 200.2209 -65.5084 -26.5059 533224.8719 -27.0114 -26.8233 TCL: Setting parameter langevintemp to 206 TCL: Setting parameter langevinpistontemp to 206 TCL: Running for 600 steps PRESSURE: 88200 9.99709 54.2444 34.4407 73.6105 -131.296 -134.288 -0.149833 -24.0444 -66.1194 GPRESSURE: 88200 50.0275 -57.55 -15.9379 204.389 -134.313 -159.165 -29.8044 -66.655 4.71639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 88200 426.2890 1380.5510 1722.7734 68.0082 -243174.4162 25026.2789 90.7681 0.0000 23079.5832 -191380.1645 200.1581 -214459.7477 -191313.1001 200.1581 -62.4726 -26.5230 533224.8719 -62.4726 -26.5230 PRESSURE: 88240 -103.35 63.7072 -13.9403 106.039 29.4338 -2.69412 -53.6749 58.0608 -34.8211 GPRESSURE: 88240 -118.112 64.7974 -11.2915 147.015 90.856 -8.34678 -65.516 48.3093 29.633 PRESSAVG: 88240 78.7877 -37.9146 30.04 -10.2375 23.5022 26.5502 -11.7312 115.159 -60.5892 GPRESSAVG: 88240 84.2738 -38.3803 21.4076 -4.88575 22.7337 27.4754 -9.22288 111.703 -63.5741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88240 CPU: 231.677, 0.00258589/step Wall: 231.677, 0.00258589/step, 0.00040225 hours remaining, 208.835938 MB of memory in use. ENERGY: 88240 450.8243 1382.1937 1701.9090 72.9259 -243329.9668 25099.5973 99.9856 0.0000 23184.8754 -191337.6556 201.0713 -214522.5311 -191277.1787 201.3399 -36.2458 0.7925 533029.9350 13.9002 14.4778 LDB: ============= START OF LOAD BALANCING ============== 235.213 LDB: Largest compute 5788 load 0.018055 is 15.0% of average load 0.120696 LDB: Average compute 0.001344 is 1.1% of average load 0.120696 LDB: TIME 235.217 LOAD: AVG 0.120696 MAX 0.167228 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 235.218 LOAD: AVG 0.120696 MAX 0.167228 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: TIME 235.218 LOAD: AVG 0.120696 MAX 0.167228 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: ============== END OF LOAD BALANCING =============== 235.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 235.224 PRESSURE: 88280 15.4077 -36.1044 -103.153 4.11286 -153.171 128.525 -140.199 99.4795 287.503 GPRESSURE: 88280 5.10065 -58.7538 -75.8511 -16.8301 -139.259 38.4056 -165.828 136.794 392.833 PRESSAVG: 88280 -38.8693 -56.2376 -39.865 -6.15335 -30.6333 -52.3432 -75.9269 -26.8009 41.2773 GPRESSAVG: 88280 -42.8294 -53.3912 -41.4188 -8.3547 -29.2521 -51.7906 -83.6851 -22.9371 43.5396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88280 CPU: 231.792, 0.00287389/step Wall: 231.792, 0.00287389/step, 0.000415117 hours remaining, 207.996094 MB of memory in use. ENERGY: 88280 454.0463 1370.5401 1701.9326 65.8952 -243300.4281 25170.8887 93.5372 0.0000 23096.5098 -191347.0781 200.3049 -214443.5879 -191280.2691 200.6203 49.9134 86.2249 533363.9253 -9.4084 -9.5140 PRESSURE: 88320 -228.11 -68.6304 -68.5901 -102.653 -60.2093 17.013 -112.902 -130.497 -88.7148 GPRESSURE: 88320 -205.575 -10.2268 -36.4613 -63.5844 0.849097 -2.67854 -110.968 -114.125 -72.3362 PRESSAVG: 88320 -149.157 -8.56272 -152.174 -7.98501 -92.9047 67.3575 -202.396 -29.1621 169.75 GPRESSAVG: 88320 -150.195 -10.9305 -152.877 -7.4826 -96.1254 64.0304 -195.708 -20.7133 173.606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88320 CPU: 231.894, 0.00255227/step Wall: 231.894, 0.00255227/step, 0.000340303 hours remaining, 208.066406 MB of memory in use. ENERGY: 88320 429.2180 1366.9715 1693.1359 69.9935 -243027.0685 24925.8389 82.9973 0.0000 23153.5657 -191305.3476 200.7997 -214458.9134 -191237.8445 201.2555 -125.6781 -92.3541 533393.6319 -24.1038 -24.2383 PRESSURE: 88360 270.591 -73.6912 -245.073 -129.071 14.2487 150.047 -257.595 13.6704 19.9126 GPRESSURE: 88360 239.543 -39.1508 -209.733 -175.765 73.5139 98.2435 -276.111 45.7879 95.9853 PRESSAVG: 88360 -4.03252 -1.8462 -24.5376 -49.6794 12.4616 54.6754 -50.6038 -95.9939 -16.2933 GPRESSAVG: 88360 -7.50317 2.00027 -23.167 -52.2765 15.171 59.9122 -48.7966 -114.075 -15.5593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88360 CPU: 231.997, 0.00257429/step Wall: 231.997, 0.00257429/step, 0.000314636 hours remaining, 208.066406 MB of memory in use. ENERGY: 88360 442.0453 1349.1049 1701.7109 67.3305 -243364.6304 25262.1977 84.5162 0.0000 23152.8921 -191304.8328 200.7939 -214457.7249 -191231.7439 200.8559 101.5840 136.3475 532670.8356 -2.6214 -2.6305 PRESSURE: 88400 -133.834 30.2057 17.2579 -70.36 -278.421 25.8803 -13.7887 -31.8444 -129.872 GPRESSURE: 88400 -119.408 -0.327354 52.4098 -78.9334 -247.83 -18.5364 -35.2011 -37.8029 -71.6667 PRESSAVG: 88400 -61.9246 35.9091 -43.5877 -42.3685 -36.9913 3.17726 -59.6351 -90.5105 59.2297 GPRESSAVG: 88400 -56.5878 39.5412 -46.1526 -47.9623 -36.9148 6.30659 -52.1418 -87.3099 53.3731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88400 CPU: 232.099, 0.00256205/step Wall: 232.099, 0.00256205/step, 0.000284673 hours remaining, 208.066406 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: 88400 450.3862 1385.8215 1702.7668 69.6234 -243169.5444 24938.9744 86.2085 0.0000 23338.0041 -191197.7595 202.3993 -214535.7636 -191124.1993 201.7385 -180.7092 -146.3017 533554.0923 -13.2287 -13.3765 PRESSURE: 88440 160.558 64.4709 -92.429 29.567 -57.8448 136.033 -140.001 118.113 207.171 GPRESSURE: 88440 143.792 102.973 -169.81 41.014 -8.31505 145.365 -134.956 77.7303 282.088 PRESSAVG: 88440 29.6166 29.0133 -69.7343 -31.3544 -93.8958 37.556 -105.348 0.237534 35.1161 GPRESSAVG: 88440 28.5318 21.2003 -62.3646 -23.8045 -91.3179 27.5193 -110.176 2.51153 34.827 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88440 CPU: 232.203, 0.00257729/step Wall: 232.203, 0.00257729/step, 0.000257729 hours remaining, 208.066406 MB of memory in use. ENERGY: 88440 446.6325 1362.9416 1693.8033 69.2409 -243181.4797 25162.6452 81.3170 0.0000 23212.2158 -191152.6833 201.3084 -214364.8991 -191082.0240 201.1491 103.2947 139.1884 533489.3521 -9.7210 -9.3197 PRESSURE: 88480 -257.385 -48.745 -5.99805 -101.218 -472.127 99.4119 -42.1075 100.845 54.4363 GPRESSURE: 88480 -229.413 -87.714 -14.1152 -3.98504 -391.868 51.8479 -86.3564 92.1455 57.3899 PRESSAVG: 88480 -64.4264 66.4104 -36.6406 19.8966 -111.463 48.9009 -66.9318 43.8979 199.09 GPRESSAVG: 88480 -68.7809 61.9978 -44.2424 20.8151 -108.865 39.9781 -71.6981 49.8139 199.247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88480 CPU: 232.305, 0.00256799/step Wall: 232.305, 0.00256799/step, 0.000228266 hours remaining, 208.066406 MB of memory in use. ENERGY: 88480 467.9280 1357.5295 1700.8926 71.3845 -243081.6807 25077.3722 81.4477 0.0000 23159.5875 -191165.5386 200.8520 -214325.1261 -191098.9145 201.2834 -225.0255 -187.9639 534130.6791 7.7335 7.2004 PRESSURE: 88520 -83.1646 95.3414 -42.2194 49.3196 -87.6747 -27.2803 -118.521 -28.0796 21.2087 GPRESSURE: 88520 -6.04025 111.654 23.2029 59.2949 -82.6962 -24.0303 -162.112 -51.8873 47.5664 PRESSAVG: 88520 -34.5757 15.3114 -19.5828 -42.9481 -70.1534 -4.45003 -87.2318 -1.92871 91.5269 GPRESSAVG: 88520 -27.1456 19.2788 -9.39394 -38.2392 -77.2565 11.7023 -80.6911 -3.89832 91.9186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88520 CPU: 232.408, 0.00257606/step Wall: 232.408, 0.00257606/step, 0.00020036 hours remaining, 208.066406 MB of memory in use. ENERGY: 88520 447.1637 1351.8447 1716.2923 75.8644 -243079.7384 25173.3503 84.5705 0.0000 23135.3159 -191095.3366 200.6415 -214230.6525 -191025.5366 201.2937 -49.8769 -13.7234 533675.6798 -4.4007 -4.1611 PRESSURE: 88560 -207.188 17.0195 -11.2815 -2.11631 125.25 -86.1674 -87.7653 -89.7849 192.205 GPRESSURE: 88560 -183.639 -54.8251 -29.1863 75.7372 210.982 -74.3329 -145.986 -43.2676 194.474 PRESSAVG: 88560 -67.0709 85.783 7.75229 65.1606 50.4289 -29.7297 -59.2104 -37.9341 52.0982 GPRESSAVG: 88560 -71.0189 89.1418 -0.203213 59.1047 51.67 -33.9359 -60.2695 -33.883 56.3196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88560 CPU: 232.511, 0.00257831/step Wall: 232.511, 0.00257831/step, 0.000171887 hours remaining, 208.066406 MB of memory in use. ENERGY: 88560 464.1894 1301.2801 1691.9511 71.8322 -243180.3235 25212.2148 84.6684 0.0000 23264.7369 -191089.4506 201.7639 -214354.1875 -191023.7925 201.4662 36.7554 73.9390 533443.1585 11.8187 12.3236 PRESSURE: 88600 -354.713 -6.94915 86.0816 -9.13185 -152.656 58.7807 13.7574 95.3317 88.4254 GPRESSURE: 88600 -285.272 -72.4966 136.636 24.3075 -131.589 97.0774 1.58 11.3942 108.137 PRESSAVG: 88600 -119.026 9.12537 -40.7129 -3.62424 -49.5762 -50.1934 -115.447 -33.3358 105.919 GPRESSAVG: 88600 -115.506 9.90943 -43.6731 -2.70497 -49.0367 -44.2565 -113.02 -46.5172 102.261 TIMING: 88600 CPU: 232.615, 0.00257737/step Wall: 232.615, 0.00257737/step, 0.000143187 hours remaining, 208.066406 MB of memory in use. ENERGY: 88600 444.2659 1353.5478 1715.2382 72.3853 -243008.4520 24881.0503 87.2666 0.0000 23363.1781 -191091.5196 202.6176 -214454.6978 -191023.5959 201.7730 -139.6480 -102.9079 533746.7078 -20.8944 -20.7604 PRESSURE: 88640 -64.3893 -69.9951 -104.106 -70.8966 -106.025 98.0174 -93.5554 105.245 -53.1032 GPRESSURE: 88640 -19.7044 -22.1047 -137.904 -86.5263 -56.3469 65.0285 -109.768 234.498 -48.2008 PRESSAVG: 88640 -118.062 -12.9309 -39.1165 -14.2411 109.642 41.3636 -74.2012 69.101 24.2454 GPRESSAVG: 88640 -123.25 -13.6855 -37.5253 -14.9341 108.65 42.6792 -72.8585 72.5837 30.2221 TIMING: 88640 CPU: 232.718, 0.00257869/step Wall: 232.718, 0.00257869/step, 0.000114608 hours remaining, 208.066406 MB of memory in use. ENERGY: 88640 438.4168 1351.2402 1707.9617 70.4201 -242817.7577 24872.2782 88.4230 0.0000 23248.9637 -191040.0540 201.6271 -214289.0177 -190968.2560 201.7436 -74.5058 -41.4174 534028.5056 5.2750 5.2075 PRESSURE: 88680 -134.575 9.40158 -61.3002 15.7903 -206.489 -5.87275 -15.8459 -14.9506 -29.1055 GPRESSURE: 88680 -85.3587 7.59506 -67.7036 40.2269 -192.517 33.0154 -42.1222 -39.5985 6.05827 PRESSAVG: 88680 -1.85905 -25.0974 -61.0021 -8.11956 -22.5382 -36.9298 -27.6639 -40.7082 86.3442 GPRESSAVG: 88680 0.3707 -25.6085 -57.0051 -10.7942 -25.8041 -38.4267 -33.1811 -39.2711 87.0368 TIMING: 88680 CPU: 232.821, 0.00258099/step Wall: 232.821, 0.00258099/step, 8.60331e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 88680 472.1308 1344.2882 1722.0759 70.7742 -242854.5636 24879.3999 84.2502 0.0000 23271.5750 -191010.0694 201.8232 -214281.6444 -190943.3654 201.8413 -123.3899 -90.6057 534327.6317 20.6490 20.5345 PRESSURE: 88720 -58.3932 -77.2136 -161.147 -96.172 100.835 60.5874 -105.731 81.5197 13.6729 GPRESSURE: 88720 -10.0783 -42.0002 -99.0012 -30.1662 116.15 142.685 -105.255 70.7863 54.2743 PRESSAVG: 88720 -63.4159 -46.5799 -64.8547 -59.1095 -36.1657 9.84804 -6.22303 13.1926 19.8394 GPRESSAVG: 88720 -61.5692 -48.576 -64.6755 -55.8403 -34.5842 5.87656 -4.43716 17.9358 15.3336 TIMING: 88720 CPU: 232.924, 0.00258453/step Wall: 232.924, 0.00258453/step, 5.74339e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 88720 450.9591 1389.3843 1716.6964 79.0556 -242944.1048 25013.5161 79.8423 0.0000 23246.9148 -190967.7362 201.6093 -214214.6510 -190900.1405 201.7174 18.7049 53.4486 533384.6998 -26.5807 -26.9399 PRESSURE: 88760 93.061 78.7043 13.5024 135.628 -94.1104 -27.2985 -56.9541 25.1856 215.871 GPRESSURE: 88760 120.173 93.9459 46.5421 81.7303 -55.318 6.17043 -81.4005 1.02479 255.431 PRESSAVG: 88760 -38.1308 -94.8024 -40.3034 -81.3199 105.733 30.6232 -44.7751 61.1395 97.3242 GPRESSAVG: 88760 -33.3467 -93.8415 -44.8711 -84.7125 103.768 33.0459 -53.1516 56.0367 95.546 TIMING: 88760 CPU: 233.027, 0.00256392/step Wall: 233.027, 0.00256392/step, 2.8488e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 88760 457.1228 1358.2140 1716.3739 72.6360 -243115.3371 25183.3829 83.2373 0.0000 23301.6788 -190942.6915 202.0842 -214244.3703 -190874.1948 201.8437 71.6071 106.7621 533077.4531 54.9753 55.3224 PRESSURE: 88800 -274.255 -32.6138 83.8074 58.192 87.6531 47.1977 -61.343 46.9713 -162.51 GPRESSURE: 88800 -196.696 -33.087 60.7962 57.9738 119.091 56.3577 -40.5267 109.36 -163.375 PRESSAVG: 88800 -45.5337 16.2033 16.2074 105.795 17.1405 44.0425 -106.13 80.5837 -28.5747 GPRESSAVG: 88800 -47.2152 17.5157 9.51333 109.746 19.3955 49.5999 -103.581 82.0776 -27.9036 TIMING: 88800 CPU: 233.13, 0.00257189/step Wall: 233.13, 0.00257189/step, 0 hours remaining, 208.066406 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: 88800 445.0814 1382.3994 1701.0636 73.2241 -242763.3740 24894.3235 84.9978 0.0000 23260.9738 -190921.3104 201.7312 -214182.2842 -190846.2902 201.9947 -116.3708 -80.3264 533830.2791 -18.9893 -18.5744 TCL: Setting parameter langevintemp to 207 TCL: Setting parameter langevinpistontemp to 207 TCL: Running for 600 steps PRESSURE: 88800 -274.486 -31.0759 84.9348 59.7298 86.3349 48.5828 -60.2156 48.3564 -159.358 GPRESSURE: 88800 -196.124 -33.5222 60.7209 57.5386 119.359 55.9431 -40.602 108.945 -162.682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88800 445.0814 1382.3994 1701.0636 73.2241 -242763.3731 24894.3235 84.9978 0.0000 23260.2796 -190922.0036 201.7252 -214182.2832 -190852.7940 201.7252 -115.8364 -79.8156 533830.2791 -115.8364 -79.8156 PRESSURE: 88840 -12.7854 140.467 65.6484 136.575 123.73 -78.8197 -57.7395 -145.523 118.709 GPRESSURE: 88840 77.8942 170.844 109.741 119.865 176.631 -86.7538 -129.978 -116.417 83.9021 PRESSAVG: 88840 -34.0234 42.8942 -9.49405 80.5686 20.9304 70.6115 -147.517 34.4551 87.0552 GPRESSAVG: 88840 -36.4241 48.7678 -0.604633 71.0869 22.2567 64.5294 -143.85 37.6788 88.9606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88840 CPU: 233.239, 0.00257888/step Wall: 233.239, 0.00257888/step, 0.000401158 hours remaining, 208.066406 MB of memory in use. ENERGY: 88840 445.3314 1350.0055 1693.7316 72.2742 -243177.0661 25295.9700 92.0249 0.0000 23310.2441 -190917.4845 202.1585 -214227.7286 -190853.5759 201.8628 76.5512 112.8093 533141.3497 24.6541 24.9310 PRESSURE: 88880 -376.905 26.0141 -177.349 3.33137 -122.041 87.7171 -218.204 -15.5606 -270.359 GPRESSURE: 88880 -265.995 34.636 -245.097 65.2697 -167.8 6.18569 -122.904 50.6409 -227.773 PRESSAVG: 88880 -4.71876 63.5377 -68.2044 48.3234 91.1767 47.0644 -148.486 -44.2052 -106.008 GPRESSAVG: 88880 -1.85 55.28 -69.1976 51.7069 89.5773 38.6544 -138.628 -41.9512 -107.192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88880 CPU: 233.341, 0.0025648/step Wall: 233.341, 0.0025648/step, 0.000370471 hours remaining, 208.066406 MB of memory in use. ENERGY: 88880 448.4435 1404.2933 1710.5304 74.3136 -242656.7478 24847.9696 94.0943 0.0000 23220.5939 -190856.5093 201.3810 -214077.1032 -190791.5871 201.9767 -256.4351 -220.5226 534268.3123 -6.5166 -6.4882 PRESSURE: 88920 -56.0339 154.329 -20.9696 130.108 -27.8389 92.1171 7.60108 14.9853 -194.258 GPRESSURE: 88920 -17.3537 183.094 24.9387 151.1 29.1803 144.232 -72.141 26.4965 -181.297 PRESSAVG: 88920 31.9797 30.412 49.8225 8.49118 23.666 47.4487 49.9938 -48.2523 -28.05 GPRESSAVG: 88920 32.9333 32.7195 60.5944 10.0222 27.51 57.9646 35.205 -50.9601 -32.3931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88920 CPU: 233.444, 0.0025828/step Wall: 233.444, 0.0025828/step, 0.000344373 hours remaining, 208.066406 MB of memory in use. ENERGY: 88920 436.4295 1358.4586 1692.2869 69.4133 -242792.9464 24998.5263 92.5755 0.0000 23313.9463 -190831.3100 202.1906 -214145.2562 -190765.6305 202.4772 -92.7103 -56.4900 533365.6636 9.1986 9.3501 PRESSURE: 88960 -33.6928 22.8676 87.8706 -16.1932 -93.5992 207.914 83.5138 265.068 107.446 GPRESSURE: 88960 36.5489 20.8267 89.1838 -4.54249 -69.133 217.41 18.4061 180.255 105.437 PRESSAVG: 88960 -3.67617 97.7483 -41.7871 66.7999 80.8968 123.468 -26.273 102.075 -89.0657 GPRESSAVG: 88960 -5.85153 102.63 -53.3944 66.6753 77.5859 118.565 -21.5235 95.5276 -83.757 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88960 CPU: 233.547, 0.00257438/step Wall: 233.547, 0.00257438/step, 0.000314646 hours remaining, 208.066406 MB of memory in use. ENERGY: 88960 449.8442 1370.3975 1706.1664 63.1851 -242542.6633 24937.0722 87.3566 0.0000 23201.3380 -190727.3032 201.2140 -213928.6412 -190655.2907 202.1575 -6.6154 24.2844 534018.4675 -3.9484 -4.0076 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89000 -11.3285 76.8648 -12.5294 -6.80909 -468.055 46.1389 -87.3521 117.571 15.2707 GPRESSURE: 89000 -43.1826 108.688 -89.196 -32.7222 -400.947 9.76797 -48.9153 190.61 88.8953 PRESSAVG: 89000 -67.671 17.67 -9.21359 -50.2893 -129.332 19.9976 -53.0932 101.335 76.8533 GPRESSAVG: 89000 -65.7198 14.1647 -7.21463 -47.2313 -129.053 27.1612 -49.9966 101.759 75.1131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89000 CPU: 233.682, 0.00335865/step Wall: 233.682, 0.00335865/step, 0.000373183 hours remaining, 208.066406 MB of memory in use. ENERGY: 89000 452.8004 1377.7966 1713.5324 69.1824 -242621.8793 24864.0511 87.0002 0.0000 23304.0256 -190753.4904 202.1046 -214057.5161 -190683.3525 202.3659 -154.7044 -118.4116 533699.6026 -40.0500 -39.8866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 PRESSURE: 89040 40.8118 56.7897 10.0476 -33.7252 136.473 55.8809 -126.333 3.6804 80.595 GPRESSURE: 89040 68.2618 -18.6059 37.1497 19.2268 168.9 20.2029 -120.917 -8.53722 112.903 PRESSAVG: 89040 46.534 89.9062 68.5231 -3.35562 -10.6304 96.5061 -44.4219 113.333 76.7741 GPRESSAVG: 89040 43.2789 92.4575 60.617 -1.71551 -7.66576 85.4015 -49.6245 120.297 77.1068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89040 CPU: 233.787, 0.00262463/step Wall: 233.787, 0.00262463/step, 0.000262463 hours remaining, 208.066406 MB of memory in use. ENERGY: 89040 455.0102 1346.0583 1700.9389 69.1137 -242957.0438 25188.9289 86.1052 0.0000 23356.7820 -190754.1066 202.5621 -214110.8886 -190690.7575 202.7426 85.9600 116.6882 533246.2715 37.5593 37.5733 PRESSURE: 89080 -165.958 -6.7937 8.17694 -4.60937 -290.597 143.851 -131.316 -7.9393 -230.373 GPRESSURE: 89080 -148.652 -40.3211 22.6116 23.184 -215.281 130.926 -130.702 -8.10343 -215.646 PRESSAVG: 89080 -72.1317 -35.8291 31.6563 -86.2835 -3.19511 138.102 -101.073 19.4715 -32.6799 GPRESSAVG: 89080 -70.6429 -43.3033 35.2901 -87.5973 -2.14828 138.531 -99.1416 23.1383 -35.2921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89080 CPU: 233.889, 0.00254393/step Wall: 233.889, 0.00254393/step, 0.000226127 hours remaining, 208.066406 MB of memory in use. ENERGY: 89080 472.1092 1354.5884 1697.2505 66.3020 -242620.2923 24842.9507 86.6914 0.0000 23384.0711 -190716.3290 202.7988 -214100.4001 -190646.2353 202.8935 -228.9761 -193.1930 533999.6887 -36.0022 -36.0277 PRESSURE: 89120 227.575 -65.4643 7.49764 31.5407 174.476 46.0223 -129.144 -68.5882 14.0076 GPRESSURE: 89120 254.083 -44.6433 -109.236 72.6953 205.151 48.5491 -23.0905 -18.8855 59.0024 PRESSAVG: 89120 94.0747 -60.8753 79.5896 -2.78152 51.7925 80.5075 -63.3187 -53.2149 -83.9138 GPRESSAVG: 89120 92.7384 -62.0888 81.4799 1.98619 48.3301 81.4892 -59.6847 -59.5804 -80.0206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89120 CPU: 233.991, 0.00255179/step Wall: 233.991, 0.00255179/step, 0.000198473 hours remaining, 208.066406 MB of memory in use. ENERGY: 89120 449.7480 1359.9233 1699.9026 78.9736 -243048.9295 25297.1306 82.1592 0.0000 23392.4193 -190688.6729 202.8712 -214081.0922 -190618.4174 202.4898 138.6862 172.7453 532766.2848 20.6511 20.3493 PRESSURE: 89160 -102.596 -7.6023 189.592 41.1789 -349.772 -1.40004 175.804 -76.4376 -206.407 GPRESSURE: 89160 -132.7 -9.71805 160.028 76.923 -269.103 38.3573 114.771 -147.36 -147.534 PRESSAVG: 89160 -27.1647 -74.0515 45.8052 5.05073 -12.0679 17.2026 -30.3219 -73.4547 10.7779 GPRESSAVG: 89160 -28.8089 -68.7366 46.1392 0.992108 -13.0373 20.3387 -32.7296 -74.4342 12.9438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89160 CPU: 234.093, 0.00256194/step Wall: 234.093, 0.00256194/step, 0.000170796 hours remaining, 208.066406 MB of memory in use. ENERGY: 89160 434.2026 1350.4649 1693.4731 69.8273 -242574.8479 24772.5631 87.7570 0.0000 23476.9939 -190689.5660 203.6047 -214166.5599 -190618.6345 202.4749 -219.5917 -183.1126 534157.2820 -9.4849 -9.6341 PRESSURE: 89200 145.965 26.5069 -99.2442 -62.9336 337.126 120.48 -61.148 59.5172 -195.762 GPRESSURE: 89200 206.384 77.9282 -43.7419 -62.1203 333.852 139.225 -41.2193 27.5216 -145.67 PRESSAVG: 89200 70.2598 26.4171 78.4694 2.10684 -43.2551 28.1504 99.209 -38.112 -78.6179 GPRESSAVG: 89200 76.7747 26.2859 84.2887 2.69954 -45.8656 27.9408 101.086 -48.1165 -82.3313 TIMING: 89200 CPU: 234.196, 0.00256987/step Wall: 234.196, 0.00256987/step, 0.00014277 hours remaining, 208.066406 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: 89200 466.1026 1322.0746 1706.4346 71.7518 -242906.8730 25116.3927 82.8791 0.0000 23442.0803 -190699.1571 203.3019 -214141.2375 -190628.6437 202.7342 95.7765 131.5221 533345.4952 -17.2044 -17.1407 PRESSURE: 89240 137.726 -29.4955 -3.50966 -138.969 -173.164 117.579 39.4259 38.9752 -138.289 GPRESSURE: 89240 190.607 21.3604 -10.2036 -95.0905 -168.766 112.797 16.0687 7.39723 -97.6104 PRESSAVG: 89240 27.5297 61.9996 -45.6845 -48.5747 27.5908 20.7947 0.409989 -43.9754 -121.559 GPRESSAVG: 89240 27.501 64.1375 -47.4033 -44.0408 28.6948 20.6416 -2.58716 -31.6575 -122.318 TIMING: 89240 CPU: 234.298, 0.00255429/step Wall: 234.298, 0.00255429/step, 0.000113524 hours remaining, 208.066406 MB of memory in use. ENERGY: 89240 429.9517 1334.1822 1706.5749 73.2919 -242703.0055 24962.0574 76.2091 0.0000 23461.8145 -190658.9238 203.4730 -214120.7383 -190590.9087 203.4683 -57.9090 -25.2566 533883.2304 -22.1461 -22.0406 PRESSURE: 89280 -13.6654 -140.283 -58.5478 -149.039 337.59 208.452 -88.2304 130.419 139.342 GPRESSURE: 89280 42.139 -86.6495 -117.118 -177.858 380.443 170.465 -92.7669 113.258 150.695 PRESSAVG: 89280 51.9503 -34.0308 -16.6532 -91.8604 168.166 -12.3043 -18.9084 -96.7359 -69.7467 GPRESSAVG: 89280 49.0823 -36.4442 -28.6688 -89.6469 169.027 -17.4472 -27.5629 -96.8428 -67.3892 TIMING: 89280 CPU: 234.4, 0.00255226/step Wall: 234.4, 0.00255226/step, 8.50753e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 89280 423.6958 1388.7270 1696.0361 69.3003 -243170.1723 25243.8884 82.0900 0.0000 23614.4809 -190651.9539 204.7970 -214266.4348 -190581.1027 202.8599 154.4220 191.0926 533248.5950 50.1233 50.2402 PRESSURE: 89320 217.703 -153.306 -62.4818 -157.631 -233.536 89.7117 -151.812 57.0976 -84.1067 GPRESSURE: 89320 263.968 -165.972 -6.99265 -34.4956 -218.434 110.877 -184.929 53.2019 -55.8407 PRESSAVG: 89320 11.8495 -47.2705 -26.8599 -43.5575 57.9679 129.016 -91.8908 73.1555 -52.7622 GPRESSAVG: 89320 10.7342 -46.7326 -22.148 -44.9828 62.7069 137.817 -82.2936 69.0375 -56.2089 TIMING: 89320 CPU: 234.503, 0.00257629/step Wall: 234.503, 0.00257629/step, 5.72509e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 89320 456.1133 1350.1846 1718.7580 72.7681 -242704.9228 24991.0848 82.7434 0.0000 23451.8378 -190581.4328 203.3865 -214033.2706 -190513.6258 203.6506 -33.3132 -3.4358 534621.0899 5.6850 5.7441 PRESSURE: 89360 -211.447 -158.178 49.5908 -144.18 -347.108 -71.1738 -30.3181 -57.8353 -85.3395 GPRESSURE: 89360 -133.178 -162.095 57.941 -131.173 -326.573 28.4447 -83.255 -79.8664 -70.0446 PRESSAVG: 89360 101.06 -48.8124 32.0664 -48.5581 -198.997 -54.4892 -49.2998 -58.8055 40.5072 GPRESSAVG: 89360 101.723 -47.6239 40.3309 -52.8009 -193.053 -54.181 -53.2116 -58.5898 33.9272 TIMING: 89360 CPU: 234.606, 0.0025599/step Wall: 234.606, 0.0025599/step, 2.84433e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 89360 462.2857 1368.5235 1692.4957 74.9317 -242193.5095 24658.3569 95.0154 0.0000 23301.6472 -190540.2533 202.0840 -213841.9005 -190473.5550 202.9379 -214.6317 -176.5987 534995.8810 -19.1434 -19.1345 PRESSURE: 89400 139.239 -50.5634 27.9221 -72.1496 -146.063 -44.6006 -108.638 -49.471 215.053 GPRESSURE: 89400 197.944 -69.2802 92.2006 -48.0463 -129.06 -17.3074 -163.568 -12.1322 241.843 PRESSAVG: 89400 63.4318 -64.7684 24.662 -68.5002 -162.129 15.6111 -76.5286 21.6131 114.21 GPRESSAVG: 89400 70.0713 -68.6496 18.5021 -64.6909 -172.56 16.0451 -66.6577 17.27 119.093 TIMING: 89400 CPU: 234.708, 0.00256003/step Wall: 234.708, 0.00256003/step, 0 hours remaining, 208.066406 MB of memory in use. ENERGY: 89400 446.0582 1370.3574 1718.7090 65.2582 -242756.6158 25029.6598 93.8421 0.0000 23520.7453 -190511.9859 203.9841 -214032.7312 -190444.5885 203.1717 69.4097 103.5759 533769.5057 5.1710 5.5346 TCL: Setting parameter langevintemp to 208 TCL: Setting parameter langevinpistontemp to 208 TCL: Running for 600 steps PRESSURE: 89400 141.18 -47.8989 28.7261 -69.4851 -148.716 -45.3515 -107.834 -50.2222 214.745 GPRESSURE: 89400 197.732 -69.5872 92.4043 -48.3533 -129.036 -17.912 -163.364 -12.7372 241.829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 89400 446.0582 1370.3574 1718.7090 65.2582 -242756.6174 25029.6599 93.8421 0.0000 23520.0333 -190512.6994 203.9779 -214032.7327 -190445.5171 203.9779 69.0695 103.5079 533769.5057 69.0695 103.5079 PRESSURE: 89440 196.049 -63.1339 58.7426 -88.9457 -116.151 195.848 -48.573 191.208 -106.845 GPRESSURE: 89440 244.83 -115.735 90.5482 49.6131 -86.1434 171.403 -78.851 195.145 -84.1484 PRESSAVG: 89440 187.998 -29.8667 -4.11789 -53.6301 -125.897 75.9483 -139.613 68.8563 -41.8941 GPRESSAVG: 89440 179.497 -34.7664 -6.60679 -54.8755 -123.974 67.5218 -146.437 77.5567 -34.6265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89440 CPU: 234.817, 0.00258496/step Wall: 234.817, 0.00258496/step, 0.000402106 hours remaining, 208.066406 MB of memory in use. ENERGY: 89440 441.1368 1346.4005 1718.6363 70.1839 -242531.3285 24862.9676 81.2015 0.0000 23612.5801 -190398.2219 204.7805 -214010.8020 -190326.8943 203.9400 -8.9825 24.8461 534102.4032 6.7357 6.9654 PRESSURE: 89480 159.228 52.1639 27.4714 28.7648 -13.016 -26.594 -23.6189 -21.0303 42.3207 GPRESSURE: 89480 197.559 12.2029 -5.85812 45.9895 8.45558 7.16338 -5.09879 -16.5108 81.9787 PRESSAVG: 89480 137.656 3.19479 -33.3453 -20.0737 -56.7451 53.7103 -107.266 53.3181 -1.85536 GPRESSAVG: 89480 145.748 6.38982 -31.1489 -23.5966 -59.4496 54.1015 -105.823 50.2517 -7.52571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89480 CPU: 234.919, 0.00255263/step Wall: 234.919, 0.00255263/step, 0.000368713 hours remaining, 208.066406 MB of memory in use. ENERGY: 89480 450.4897 1371.0789 1726.6173 71.5126 -242441.1923 24920.2228 80.0356 0.0000 23410.4603 -190410.7751 203.0277 -213821.2354 -190345.2053 203.1240 62.8442 95.9978 532615.0729 26.3520 26.2576 PRESSURE: 89520 -44.2263 94.6102 -14.3175 42.6783 -29.6215 -56.03 -30.8101 -70.947 129.839 GPRESSURE: 89520 -2.683 51.9541 -46.6129 34.2179 6.9648 -93.9131 -51.2733 -30.7109 163.031 PRESSAVG: 89520 25.276 22.8285 -49.483 -8.69251 -18.0638 -21.6094 -84.2365 -30.5916 43.5358 GPRESSAVG: 89520 22.6374 23.5631 -46.6196 -8.31605 -12.9127 -23.393 -80.3542 -25.935 41.3877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89520 CPU: 235.022, 0.00256278/step Wall: 235.022, 0.00256278/step, 0.000341704 hours remaining, 208.066406 MB of memory in use. ENERGY: 89520 455.2074 1315.4811 1714.3986 72.8300 -242718.3622 25080.9184 84.8751 0.0000 23586.2191 -190408.4323 204.5519 -213994.6514 -190340.3122 203.2972 18.6636 55.7709 532718.4905 16.9160 17.0375 PRESSURE: 89560 -360.899 16.9119 -96.6304 -20.7899 -53.2915 84.0558 -89.8726 60.9233 33.8071 GPRESSURE: 89560 -317.661 10.5944 2.60115 -22.9659 27.5275 71.4784 -59.3477 124.796 4.7813 PRESSAVG: 89560 7.86074 69.7173 -9.905 20.24 -8.9757 68.7027 -5.47869 55.6593 54.6225 GPRESSAVG: 89560 4.63409 71.5058 -12.7413 29.8533 -7.82329 70.5831 -8.26647 54.9655 55.8875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89560 CPU: 235.124, 0.00256399/step Wall: 235.124, 0.00256399/step, 0.000313377 hours remaining, 208.066406 MB of memory in use. ENERGY: 89560 460.0596 1355.8009 1703.2705 72.5435 -242492.8277 24885.1958 86.5523 0.0000 23639.1483 -190290.2568 205.0110 -213929.4051 -190222.1418 203.9270 -126.7944 -95.1173 533328.9386 17.8358 17.5661 PRESSURE: 89600 48.3899 -89.591 182.65 -122.699 -292.864 -17.707 218.45 -53.608 -92.9008 GPRESSURE: 89600 56.4062 -34.6322 199.251 -115.988 -243.19 -42.1551 150.279 -27.9759 -47.065 PRESSAVG: 89600 -13.1609 -15.6926 8.55082 -49.2609 -8.46331 32.9849 37.662 -1.62928 70.9781 GPRESSAVG: 89600 -14.172 -12.3334 5.58823 -63.2855 -7.40138 37.7174 38.6905 -10.4565 71.2847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89600 CPU: 235.226, 0.00254849/step Wall: 235.226, 0.00254849/step, 0.000283166 hours remaining, 208.066406 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: 89600 448.0684 1365.5135 1719.5076 71.3275 -242562.2934 24906.8036 82.6968 0.0000 23730.0259 -190238.3499 205.7991 -213968.3758 -190168.8193 204.6383 -112.4584 -77.9497 533535.2017 16.4513 16.5704 PRESSURE: 89640 34.0089 -19.0653 -64.5163 -38.3713 -105.74 115.535 10.7884 122.451 -241.132 GPRESSURE: 89640 108.799 85.0815 -52.8465 -79.2692 -57.9291 221.262 100.82 3.20884 -258.79 PRESSAVG: 89640 56.7999 -4.11149 65.7469 -28.1751 14.4563 65.8569 112.043 54.7252 -42.9253 GPRESSAVG: 89640 56.8577 2.89779 67.4559 -28.5334 14.3434 64.2048 111.153 51.6212 -43.8136 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89640 CPU: 235.329, 0.00257334/step Wall: 235.329, 0.00257334/step, 0.000257334 hours remaining, 208.066406 MB of memory in use. ENERGY: 89640 464.8028 1327.0169 1723.8883 74.9546 -242341.9748 24771.7664 82.9951 0.0000 23686.5303 -190210.0204 205.4219 -213896.5507 -190138.4722 205.0944 -104.2876 -69.3068 534387.2109 9.4437 9.1292 PRESSURE: 89680 -39.1458 -102.124 -98.546 -90.8328 -149.124 38.4741 -6.48593 -23.0571 15.7471 GPRESSURE: 89680 38.0075 -170.152 -49.0405 -44.6911 -137.876 5.88545 -88.4107 18.9059 36.0698 PRESSAVG: 89680 42.0723 -71.8183 -65.5162 -79.6576 74.5729 72.7921 21.3088 52.208 -166.2 GPRESSAVG: 89680 46.3666 -82.1128 -64.2451 -73.8135 71.9125 73.8973 19.0786 64.5541 -166.391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89680 CPU: 235.432, 0.00256628/step Wall: 235.432, 0.00256629/step, 0.000228114 hours remaining, 208.066406 MB of memory in use. ENERGY: 89680 454.6935 1396.4527 1709.8475 73.2082 -242523.5050 25009.2852 86.7682 0.0000 23636.6270 -190156.6227 204.9891 -213793.2497 -190085.0923 204.9771 -57.5076 -21.2662 534082.8068 -16.5181 -16.0374 PRESSURE: 89720 109.234 1.67073 -201.399 3.94771 337.049 98.2128 -187.764 -5.65822 -36.7092 GPRESSURE: 89720 151.454 -69.1204 -232.148 41.4148 372.408 209.857 -184.81 -96.7319 -4.16279 PRESSAVG: 89720 20.2429 -72.5204 -18.1236 -67.6628 114.745 153.202 44.8213 57.7787 -5.56149 GPRESSAVG: 89720 20.4303 -73.2999 -28.454 -69.5686 115.851 148.956 47.6466 46.3213 -6.87784 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89720 CPU: 235.534, 0.00255733/step Wall: 235.534, 0.00255733/step, 0.000198904 hours remaining, 208.066406 MB of memory in use. ENERGY: 89720 444.5143 1361.9916 1708.0394 85.7880 -242588.7306 25127.7998 88.7447 0.0000 23629.8070 -190142.0458 204.9299 -213771.8528 -190077.6542 204.6532 136.5248 173.2331 533226.6799 43.1420 43.1345 PRESSURE: 89760 -312.735 28.0391 227.819 28.9189 -6.54231 -4.7528 146.385 -67.929 12.1323 GPRESSURE: 89760 -275.269 14.5867 183.177 67.7575 53.5996 -1.59905 113.583 -89.0891 32.4823 PRESSAVG: 89760 -132.563 -32.6803 -34.255 -23.9532 108.388 115.997 -62.5779 31.337 128.324 GPRESSAVG: 89760 -129.682 -33.6115 -26.9325 -26.1146 104.195 128.504 -66.0697 30.6511 128.927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89760 CPU: 235.636, 0.00255114/step Wall: 235.636, 0.00255114/step, 0.000170076 hours remaining, 208.066406 MB of memory in use. ENERGY: 89760 469.6273 1329.4782 1713.9851 82.1189 -242241.3441 24915.2669 88.7915 0.0000 23573.7266 -190068.3496 204.4436 -213642.0762 -189996.0240 204.7582 -102.3817 -63.0625 533923.4921 34.7165 34.4801 PRESSURE: 89800 -414.075 103.798 24.4811 81.0196 -87.9816 272.343 -84.4651 244.656 -230.58 GPRESSURE: 89800 -375.548 130.232 44.0147 117.878 -17.8371 353.109 -55.6743 193.72 -236.79 PRESSAVG: 89800 -128.163 49.956 108.86 42.2006 71.0848 157.431 4.26939 103.494 -11.124 GPRESSAVG: 89800 -131.675 46.4152 108.885 44.9494 73.2557 153.262 0.813367 107.693 -9.3809 TIMING: 89800 CPU: 235.738, 0.0025527/step Wall: 235.738, 0.0025527/step, 0.000141817 hours remaining, 208.066406 MB of memory in use. ENERGY: 89800 478.4821 1336.1487 1716.4160 72.4513 -241875.0177 24484.1582 87.0457 0.0000 23580.5605 -190119.7551 204.5028 -213700.3157 -190046.2148 204.7570 -244.2122 -210.0585 534522.1830 -22.7341 -22.6000 PRESSURE: 89840 -73.1333 74.0283 120.33 -1.01537 -12.38 65.5206 69.5691 53.8177 -139.852 GPRESSURE: 89840 -38.4666 186.586 132.314 -36.2596 39.1717 111.542 30.574 133.821 -116.217 PRESSAVG: 89840 -56.2508 85.0247 120.377 32.8437 23.6701 67.9939 37.4505 50.0807 12.353 GPRESSAVG: 89840 -55.2785 88.4259 121.512 30.0438 25.4216 69.8454 44.5128 54.4412 9.46967 TIMING: 89840 CPU: 235.841, 0.00256005/step Wall: 235.841, 0.00256005/step, 0.00011378 hours remaining, 208.066406 MB of memory in use. ENERGY: 89840 465.0998 1370.0074 1695.3659 85.4877 -242239.9787 24827.4329 92.5992 0.0000 23585.4136 -190118.5723 204.5449 -213703.9859 -190048.5548 204.7393 -75.1219 -38.5040 533723.7595 -6.7426 -6.7957 PRESSURE: 89880 -276.65 227.959 93.054 168.179 156.801 94.8685 94.0404 53.5174 -49.236 GPRESSURE: 89880 -196.786 291.414 33.1917 168.041 167.13 127.522 169.013 -1.78536 -36.3936 PRESSAVG: 89880 -114.234 81.5393 118.368 7.17399 124.095 102.584 98.4101 80.1794 19.5714 GPRESSAVG: 89880 -113.322 76.4295 115.824 5.31759 119.451 103.787 91.3817 73.8042 23.0844 TIMING: 89880 CPU: 235.943, 0.00256961/step Wall: 235.943, 0.00256961/step, 8.56536e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 89880 411.9405 1396.8618 1709.8740 72.5526 -242392.7314 24873.2459 98.1779 0.0000 23746.9528 -190083.1258 205.9459 -213830.0787 -190011.2836 205.3561 -56.3617 -22.0166 533913.4495 9.8109 9.7379 PRESSURE: 89920 -262.657 340.206 31.3993 352.614 -112.955 66.1814 65.7313 14.2455 10.2205 GPRESSURE: 89920 -213.305 259.065 -33.4924 341.525 -56.1775 128.649 111.808 -112.846 1.93097 PRESSAVG: 89920 -58.165 260.757 94.3013 244.318 -5.65747 58.4394 112.65 11.0109 12.1528 GPRESSAVG: 89920 -58.1693 263.285 95.4698 250.133 -7.74939 51.6034 116.122 14.6665 13.708 TIMING: 89920 CPU: 236.046, 0.00257516/step Wall: 236.046, 0.00257516/step, 5.72258e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 89920 464.7731 1352.9319 1708.9510 69.9517 -242346.1245 24965.0320 90.0873 0.0000 23645.6455 -190048.7520 205.0673 -213694.3975 -189981.2096 204.6845 -121.7972 -89.1837 534196.5885 -17.2232 -17.4036 PRESSURE: 89960 98.5244 -121.492 1.95979 -140.093 -63.1341 157.521 80.3543 107.656 41.1319 GPRESSURE: 89960 178.731 -150.569 -16.8423 -99.2423 -34.0467 150.596 105.057 37.9169 33.3271 PRESSAVG: 89960 -2.92308 54.6341 16.6903 48.6301 12.4002 94.1477 83.656 43.2191 -3.1477 GPRESSAVG: 89960 -7.87474 56.291 22.1782 46.362 17.837 89.4953 78.9329 42.4228 -4.53763 TIMING: 89960 CPU: 236.149, 0.00256069/step Wall: 236.149, 0.00256069/step, 2.84521e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 89960 446.4081 1399.0899 1710.3234 80.6052 -242284.6912 24938.5442 88.5085 0.0000 23586.9298 -190034.2820 204.5581 -213621.2119 -189969.7675 204.7407 25.5074 59.3372 533385.3214 2.1098 1.8082 PRESSURE: 90000 -30.1938 92.2888 -31.4514 83.8578 54.5752 -12.9674 21.7723 -27.7016 -10.4137 GPRESSURE: 90000 13.7472 57.3872 -27.0104 110.786 73.4994 -93.8966 51.9385 6.3703 38.0531 PRESSAVG: 90000 -73.8177 57.9164 23.6677 47.5794 34.2287 99.3747 86.1476 60.4086 28.6554 GPRESSAVG: 90000 -72.9056 58.0621 26.1574 51.7008 33.6349 103.028 86.2225 56.8935 28.0069 TIMING: 90000 CPU: 236.253, 0.00260098/step Wall: 236.253, 0.00260097/step, 0 hours remaining, 208.066406 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: 90000 447.7568 1347.6452 1729.4491 69.2979 -242451.7319 24975.7922 95.3221 0.0000 23689.7031 -190096.7655 205.4494 -213786.4686 -190028.7246 204.0682 4.6559 41.7666 533184.4138 -3.6445 -3.7546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE Annealing.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 TCL: Setting parameter langevintemp to 209 TCL: Setting parameter langevinpistontemp to 209 TCL: Running for 600 steps PRESSURE: 90000 -33.9465 89.6317 -31.8758 81.2008 54.788 -12.8032 21.3483 -27.5371 -11.4728 GPRESSURE: 90000 13.0943 57.0814 -25.9631 110.481 73.7282 -94.0501 52.9862 6.21716 37.6404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 447.7568 1347.6452 1729.4491 69.2979 -242451.7342 24975.7922 95.3221 0.0000 23688.9908 -190097.4801 205.4432 -213786.4708 -190026.9554 205.4432 3.1229 41.4876 533184.4138 3.1229 41.4876 PRESSURE: 90040 -289.083 -94.3205 -86.0641 -96.15 -196.065 34.7543 -80.6984 42.5995 -131.976 GPRESSURE: 90040 -267.913 -76.1003 -101.976 -71.5385 -143.435 -3.2388 -87.7186 55.2108 -105.63 PRESSAVG: 90040 33.877 -105.62 -64.3365 -108.635 57.6748 4.99393 -42.2403 12.0436 -11.1644 GPRESSAVG: 90040 35.3688 -106.609 -71.902 -106.93 54.6988 -1.00835 -35.081 23.3919 -9.66298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90040 CPU: 236.651, 0.00254891/step Wall: 236.651, 0.0025489/step, 0.000396496 hours remaining, 208.066406 MB of memory in use. ENERGY: 90040 439.6503 1389.1231 1711.8190 75.7896 -242046.7233 24567.8336 91.5294 0.0000 23680.9036 -190090.0747 205.3731 -213770.9782 -190021.6514 204.5700 -205.7081 -172.3257 534088.3811 26.7958 26.8015 PRESSURE: 90080 -103.301 65.6708 85.0734 25.1935 93.3192 96.5593 143.011 64.4016 -211.341 GPRESSURE: 90080 -80.3248 49.6568 145.126 -87.1284 152.968 60.4563 102.566 90.5464 -181.783 PRESSAVG: 90080 -62.4168 -74.3948 -84.1754 -96.1916 89.2249 166.631 -45.7832 156.634 -125.026 GPRESSAVG: 90080 -60.9066 -70.9008 -82.9446 -110.642 90.4554 165.058 -46.1125 162.011 -128.999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90080 CPU: 236.754, 0.0025627/step Wall: 236.754, 0.0025627/step, 0.000370168 hours remaining, 208.066406 MB of memory in use. ENERGY: 90080 443.8111 1344.1496 1732.3431 77.1193 -242348.2619 24922.8492 90.6349 0.0000 23595.5101 -190141.8446 204.6325 -213737.3547 -190072.2908 204.7386 -73.7741 -36.3800 533539.3749 -32.7394 -33.1502 PRESSURE: 90120 -210.11 43.1894 6.75644 -8.46517 -156.886 36.1535 -12.1898 -20.7075 -163.071 GPRESSURE: 90120 -189.239 -16.9724 149.224 -19.3759 -96.6806 6.66608 -179.791 2.13992 -132.611 PRESSAVG: 90120 86.1713 37.3352 -16.2429 -10.4421 42.2113 22.5656 -2.63653 -28.0641 -91.7082 GPRESSAVG: 90120 84.4901 35.4778 -12.0017 -2.67468 42.2445 29.7026 -10.5411 -33.8174 -90.7325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90120 CPU: 236.856, 0.00255516/step Wall: 236.856, 0.00255516/step, 0.000340689 hours remaining, 208.066406 MB of memory in use. ENERGY: 90120 479.3123 1381.4885 1703.7659 74.4865 -242064.1591 24732.2034 85.2599 0.0000 23488.5470 -190119.0956 203.7049 -213607.6426 -190047.2577 204.9084 -176.6891 -139.5104 533761.6983 12.2248 12.0007 PRESSURE: 90160 204.743 4.59573 98.2932 -118.669 82.2582 83.2759 69.0593 21.5292 -317.473 GPRESSURE: 90160 241.981 -8.50282 123.399 -156.771 113.011 78.5731 112.331 67.6608 -275.121 PRESSAVG: 90160 67.3889 20.9459 -23.2046 -70.1775 37.4077 94.7721 -42.5712 42.7245 -99.7373 GPRESSAVG: 90160 64.1583 26.7906 -10.9898 -76.1315 39.1725 100.284 -46.6647 34.7596 -98.4575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90160 CPU: 236.958, 0.0025493/step Wall: 236.958, 0.0025493/step, 0.000311581 hours remaining, 208.066406 MB of memory in use. ENERGY: 90160 433.1264 1366.7053 1726.4521 70.7752 -242002.6672 24762.7445 91.2742 0.0000 23465.5796 -190086.0099 203.5057 -213551.5895 -190011.8199 204.5904 -10.1572 26.6239 533778.9526 1.6864 1.6244 PRESSURE: 90200 156.913 -47.0216 -58.6462 -137.452 -19.5958 -38.5037 -85.5653 -72.0933 -157.515 GPRESSURE: 90200 205.325 35.4024 -24.4269 -73.3647 17.2744 -4.51168 -143.43 -114.736 -126.007 PRESSAVG: 90200 149.854 -60.278 -1.79679 -173.923 -42.7273 101.113 -30.188 49.2184 -163.461 GPRESSAVG: 90200 149.238 -66.3956 -10.4808 -160.768 -43.9501 97.5898 -22.7113 52.5249 -160.965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90200 CPU: 237.06, 0.0025575/step Wall: 237.06, 0.0025575/step, 0.000284167 hours remaining, 208.066406 MB of memory in use. ENERGY: 90200 455.2871 1348.4904 1730.1627 69.7689 -242344.4360 24932.5110 90.5286 0.0000 23631.1239 -190086.5635 204.9414 -213717.6874 -190017.7764 204.4353 -6.7326 32.1976 533347.4870 -18.7782 -18.5590 PRESSURE: 90240 -70.528 -23.9666 -82.1626 2.4732 4.93356 42.3571 -77.96 59.4625 -114.476 GPRESSURE: 90240 -60.9772 -57.194 5.07227 -19.472 12.0638 2.00632 -84.3892 69.3167 -30.2215 PRESSAVG: 90240 -108.279 28.9973 -66.9866 0.850004 41.7467 5.2071 -70.8629 -7.48642 40.0673 GPRESSAVG: 90240 -107.396 33.9188 -71.0892 -4.20034 41.4158 2.90224 -64.9936 -6.21879 38.4462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90240 CPU: 237.162, 0.00255859/step Wall: 237.162, 0.00255859/step, 0.000255859 hours remaining, 208.066406 MB of memory in use. ENERGY: 90240 461.4640 1350.4632 1696.9300 67.2273 -242185.7925 24837.2104 82.4199 0.0000 23588.3196 -190101.7581 204.5701 -213690.0776 -190036.0094 203.9523 -60.0236 -26.3783 533089.7333 -8.8215 -9.1779 PRESSURE: 90280 -36.7651 -64.4223 99.056 -11.399 -24.0157 -80.8035 147.557 -86.851 131.701 GPRESSURE: 90280 23.233 -6.20863 18.8758 -8.26878 14.6997 -82.7974 125.618 -89.028 148.779 PRESSAVG: 90280 -14.1347 -119.417 -24.3563 -67.556 84.7086 94.5909 -0.561867 103.099 -12.5747 GPRESSAVG: 90280 -8.84925 -126.919 -24.1515 -65.8893 83.0639 88.2212 -1.81468 97.4179 -15.6601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90280 CPU: 237.265, 0.00255939/step Wall: 237.265, 0.00255939/step, 0.000227501 hours remaining, 208.066406 MB of memory in use. ENERGY: 90280 459.7368 1332.8446 1725.8683 74.5735 -242055.7267 24859.7712 89.4960 0.0000 23450.2768 -190063.1595 203.3730 -213513.4362 -189998.1978 203.9094 23.6401 62.2372 532907.8551 19.3331 19.5182 PRESSURE: 90320 81.2497 48.3115 -270.432 54.8974 -89.5396 174.613 -212.766 161.032 -249.933 GPRESSURE: 90320 53.4493 67.6539 -285.27 35.6186 -18.1516 157.464 -205.632 168.658 -191.36 PRESSAVG: 90320 -27.004 79.2131 -118.923 117.634 -27.5961 19.5264 -54.7734 7.68624 21.3146 GPRESSAVG: 90320 -23.7575 87.0809 -121.772 109.791 -28.7895 24.1008 -56.8843 8.69341 18.1648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90320 CPU: 237.367, 0.00256675/step Wall: 237.367, 0.00256675/step, 0.000199636 hours remaining, 208.066406 MB of memory in use. ENERGY: 90320 460.4579 1358.9817 1722.5999 71.5916 -242158.6683 24792.1322 90.8106 0.0000 23637.8341 -190024.2602 204.9996 -213662.0943 -189956.0395 205.0484 -86.0742 -52.0208 533297.4660 -11.0952 -11.4607 PRESSURE: 90360 -84.8563 44.7537 -101.022 27.0582 15.3734 187.893 26.2466 186.812 69.7263 GPRESSURE: 90360 -49.3559 38.6635 -68.5445 -7.70424 47.1676 121.508 -59.025 227.222 114.333 PRESSAVG: 90360 -96.6031 120.924 -129.855 128.352 107.709 157.438 -27.262 146.665 55.3853 GPRESSAVG: 90360 -101.543 112.304 -122.466 136.882 111.36 162.429 -38.4827 147.394 56.3327 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90360 CPU: 237.47, 0.00257275/step Wall: 237.47, 0.00257275/step, 0.000171517 hours remaining, 208.066406 MB of memory in use. ENERGY: 90360 447.5314 1380.1487 1703.1058 70.9010 -241928.3399 24768.5740 93.4197 0.0000 23496.6062 -189968.0532 203.7748 -213464.6594 -189898.4407 204.4712 0.0811 37.3816 533145.9560 22.1639 22.0499 PRESSURE: 90400 119.456 218.846 -9.0957 182.336 -91.3298 122.273 27.4867 119.709 -155.375 GPRESSURE: 90400 121.167 120.797 49.8578 179.978 -36.0494 186.64 -19.4001 118.044 -108.607 PRESSAVG: 90400 -17.9593 143.167 -15.994 110.622 -38.5804 84.8138 64.9902 81.1134 21.5559 GPRESSAVG: 90400 -20.1889 145.331 -30.9792 107.988 -35.9216 82.4909 83.4475 83.4878 21.4862 TIMING: 90400 CPU: 237.573, 0.00256876/step Wall: 237.573, 0.00256876/step, 0.000142709 hours remaining, 208.066406 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: 90400 459.4397 1376.8459 1710.1048 69.6622 -242093.3340 24751.4336 92.2961 0.0000 23619.8197 -190013.7319 204.8433 -213633.5517 -189944.6520 204.6168 -42.4162 -7.8297 533496.2501 -11.6613 -11.5414 PRESSURE: 90440 -92.5596 85.3879 110.874 40.1649 189.105 50.0382 122.707 55.0241 86.7948 GPRESSURE: 90440 -21.7757 95.8875 114.994 108.791 204.08 56.5067 103.822 46.2522 107.821 PRESSAVG: 90440 -96.0618 127.183 56.152 85.0847 84.0185 63.9282 69.5804 63.6689 34.0191 GPRESSAVG: 90440 -95.9763 124.957 61.7139 86.627 80.7306 58.6526 72.2375 67.1618 38.19 TIMING: 90440 CPU: 237.676, 0.00257303/step Wall: 237.676, 0.00257303/step, 0.000114357 hours remaining, 208.066406 MB of memory in use. ENERGY: 90440 437.2233 1344.6179 1704.3484 81.7771 -242218.4349 24965.1497 85.4355 0.0000 23627.4725 -189972.4106 204.9097 -213599.8831 -189900.9597 204.3014 61.1133 96.7084 533104.6170 7.3253 7.6481 PRESSURE: 90480 -5.19351 39.2396 18.0965 -1.68582 -143.073 218.604 -54.051 229.883 -84.7222 GPRESSURE: 90480 0.992899 64.7877 -22.5434 54.1784 -70.8986 110.363 -37.9451 272.612 -49.4468 PRESSAVG: 90480 -48.695 30.9876 -119.651 -10.6161 32.8578 108.573 -138.194 118.093 38.8544 GPRESSAVG: 90480 -48.5957 27.7218 -120.681 -11.3381 35.1517 104.763 -140.776 116.997 36.6461 TIMING: 90480 CPU: 237.778, 0.00255796/step Wall: 237.778, 0.00255796/step, 8.52655e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 90480 461.5401 1380.5597 1723.8582 73.0025 -242027.5302 24629.1062 86.3829 0.0000 23698.4972 -189974.5833 205.5257 -213673.0805 -189902.4174 204.5858 -77.6630 -39.7842 533539.1300 7.6724 7.7340 PRESSURE: 90520 283.756 -84.9718 -73.1357 -95.1014 272.708 -33.3647 -205.658 -19.4152 48.1388 GPRESSURE: 90520 260.366 -98.4728 -12.631 -161.205 333.962 -57.7419 -264.7 58.6625 131.359 PRESSAVG: 90520 -124.469 23.5578 -59.2239 5.69991 30.163 -11.7829 -168.924 5.23308 -38.2163 GPRESSAVG: 90520 -123.981 32.6511 -53.1984 2.15466 27.0193 0.952021 -173.473 -1.40061 -36.4471 TIMING: 90520 CPU: 237.88, 0.00254314/step Wall: 237.88, 0.00254314/step, 5.65143e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 90520 437.0460 1399.3720 1714.8702 69.1812 -242246.2466 25046.4425 83.1541 0.0000 23616.2650 -189879.9157 204.8125 -213496.1808 -189815.7342 205.2085 201.5346 241.8958 532934.9511 -44.1742 -44.4697 PRESSURE: 90560 -323.93 -18.0506 95.4461 17.6827 127.883 44.9947 -64.7145 46.4261 -71.7844 GPRESSURE: 90560 -366.692 79.6974 101.936 29.2857 197.479 85.4081 -79.9336 14.774 6.75134 PRESSAVG: 90560 -89.6592 -86.3574 106.263 -77.7776 176.59 50.4902 -35.0333 54.2004 9.65041 GPRESSAVG: 90560 -94.3749 -90.2759 102.679 -74.4514 178.144 49.2604 -38.3437 54.7459 13.1314 TIMING: 90560 CPU: 237.982, 0.00256201/step Wall: 237.982, 0.00256201/step, 2.84667e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 90560 469.2229 1378.1177 1719.3740 73.6900 -241826.7196 24784.8070 91.4963 0.0000 23525.6639 -189784.3478 204.0268 -213310.0117 -189716.3714 205.2266 -89.2772 -54.1537 533481.6151 32.1936 32.3003 PRESSURE: 90600 179.574 -38.9351 -55.3805 21.51 -64.176 129.78 -188.997 99.0804 -94.9502 GPRESSURE: 90600 154.752 -28.2707 30.8405 7.7508 -2.54054 130.667 -248.463 126.721 -12.2426 PRESSAVG: 90600 -18.1178 -67.4158 -19.0238 -6.84247 -31.068 134.096 -174.198 128.048 -52.6834 GPRESSAVG: 90600 -13.3357 -63.9094 -12.688 -8.57817 -33.1961 131.371 -174.691 126.974 -55.81 TIMING: 90600 CPU: 238.084, 0.00254945/step Wall: 238.084, 0.00254945/step, 0 hours remaining, 208.066406 MB of memory in use. ENERGY: 90600 445.6173 1393.8155 1712.2453 69.3322 -241946.5273 24856.3676 92.4789 0.0000 23647.5323 -189729.1383 205.0837 -213376.6706 -189658.0513 204.9424 6.8160 46.6564 533202.6953 -33.9564 -34.1139 TCL: Setting parameter langevintemp to 210 TCL: Setting parameter langevinpistontemp to 210 TCL: Running for 600 steps PRESSURE: 90600 179.635 -40.984 -52.5281 19.4608 -59.7678 130.442 -186.145 99.7426 -92.6135 GPRESSURE: 90600 154.801 -28.3793 30.7683 7.64198 -1.74957 130.732 -248.536 126.786 -12.2318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 90600 445.6173 1393.8155 1712.2453 69.3322 -241946.5283 24856.3676 92.4789 0.0000 23646.8018 -189729.8698 205.0773 -213376.6716 -189662.7803 205.0773 9.0845 46.9399 533202.6953 9.0845 46.9399 PRESSURE: 90640 -183.69 -52.4037 6.91455 -23.4062 -204.962 138.713 -59.9324 66.3044 -224.373 GPRESSURE: 90640 -123.926 -48.6597 -8.71502 -84.3227 -177.184 163.047 -85.3247 74.4288 -207.806 PRESSAVG: 90640 4.65065 82.4066 66.4028 127.856 45.6195 48.9402 -35.7902 -3.3339 55.5754 GPRESSAVG: 90640 -0.374703 81.2458 60.1118 124.252 47.6189 54.4073 -38.3246 -3.6705 57.0463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90640 CPU: 238.192, 0.00254435/step Wall: 238.192, 0.00254435/step, 0.000395788 hours remaining, 208.066406 MB of memory in use. ENERGY: 90640 475.7608 1406.7950 1700.2590 67.7195 -241629.3374 24472.6477 91.9825 0.0000 23698.5005 -189715.6723 205.5257 -213414.1728 -189646.4913 205.3949 -204.3419 -169.6388 534216.9675 35.2819 34.7635 PRESSURE: 90680 -118.227 225.621 71.2907 262.881 -100.249 -3.79567 12.3416 -34.7579 -90.838 GPRESSURE: 90680 -88.1087 190.904 51.2342 186.248 -46.1171 2.44282 -131.761 -66.6107 -62.8502 PRESSAVG: 90680 0.574404 -44.9424 28.562 -10.0132 45.6051 133.325 -14.0158 73.186 -64.8953 GPRESSAVG: 90680 5.55299 -53.5554 33.4924 -7.37967 42.0972 136.146 -13.1851 70.8316 -65.964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90680 CPU: 238.294, 0.00255028/step Wall: 238.294, 0.00255028/step, 0.000368374 hours remaining, 208.066406 MB of memory in use. ENERGY: 90680 459.1912 1387.4812 1745.0917 76.8857 -241908.2062 24738.7473 89.2067 0.0000 23729.0450 -189682.5575 205.7906 -213411.6025 -189616.0498 205.1490 -103.1047 -65.6920 534292.7325 -6.2386 -6.1046 PRESSURE: 90720 -125.176 -4.73899 148.703 23.7895 -179.532 130.275 70.5614 128.393 203.742 GPRESSURE: 90720 -65.1949 -1.41595 124.628 -2.5258 -168.956 107.183 74.8791 171.533 237.67 PRESSAVG: 90720 -14.8133 118.308 36.111 148.068 -7.26015 109.303 -28.6656 90.6728 46.7861 GPRESSAVG: 90720 -16.0124 117.428 28.8184 153.568 -3.72937 107.142 -20.563 94.7109 44.4372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90720 CPU: 238.396, 0.00255839/step Wall: 238.396, 0.00255839/step, 0.000341118 hours remaining, 208.066406 MB of memory in use. ENERGY: 90720 454.3454 1378.3249 1722.5025 76.3477 -241842.1239 24734.8712 83.7575 0.0000 23714.8400 -189677.1346 205.6674 -213391.9746 -189605.8087 205.9161 -33.6551 1.1729 534380.4798 8.2375 8.2318 PRESSURE: 90760 251.838 136.974 150.99 124.238 48.5085 179.161 26.7039 215.626 183.949 GPRESSURE: 90760 275.884 191.345 69.9409 25.004 98.6039 162.726 49.0609 206.676 210.747 PRESSAVG: 90760 -30.7819 93.5428 71.5758 91.7961 -36.3408 65.0967 -43.8719 82.5484 103.593 GPRESSAVG: 90760 -32.1777 104.634 68.3126 73.8227 -40.9632 54.0482 -39.5258 82.9754 108.832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90760 CPU: 238.499, 0.00256332/step Wall: 238.499, 0.00256332/step, 0.000313295 hours remaining, 208.066406 MB of memory in use. ENERGY: 90760 453.8085 1378.0645 1714.6509 67.1168 -242126.7813 25027.6156 79.6474 0.0000 23716.3720 -189689.5057 205.6807 -213405.8777 -189616.8409 205.4982 161.4317 195.0780 533973.8583 12.1566 11.8969 PRESSURE: 90800 -217.284 -10.2859 182.034 -44.5956 -210.335 47.4162 41.6701 66.0436 -113.773 GPRESSURE: 90800 -190.791 43.6664 117.546 -126.567 -142.859 37.8633 45.3539 72.2481 -96.9412 PRESSAVG: 90800 -81.9644 19.7767 60.1666 -0.387312 -92.0034 39.884 -79.6352 75.2686 111.204 GPRESSAVG: 90800 -85.4125 13.5542 59.0846 7.84674 -85.7706 40.5448 -81.8481 73.739 108.493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90800 CPU: 238.602, 0.00256746/step Wall: 238.602, 0.00256746/step, 0.000285273 hours remaining, 208.066406 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: 90800 455.4941 1353.3012 1711.3691 72.0210 -241542.0084 24507.0139 89.1695 0.0000 23693.7960 -189659.8435 205.4849 -213353.6396 -189588.5796 205.8003 -180.4639 -143.5305 535012.1724 -20.9214 -20.8967 PRESSURE: 90840 188.892 150.647 143.189 -0.221611 380.182 108.66 36.5272 72.2224 297.531 GPRESSURE: 90840 235.353 137.798 112.519 -27.2373 382.568 26.2151 72.51 86.4398 354.424 PRESSAVG: 90840 57.2804 75.2868 87.0457 -11.0913 76.8778 132.643 -40.1845 127.899 -66.8622 GPRESSAVG: 90840 62.2076 76.3095 95.8708 -6.80174 75.2512 133.679 -50.7215 132.589 -69.395 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90840 CPU: 238.704, 0.00254979/step Wall: 238.704, 0.00254979/step, 0.000254979 hours remaining, 208.066406 MB of memory in use. ENERGY: 90840 449.5659 1339.5409 1722.7667 79.2591 -241948.9822 25088.0615 92.9523 0.0000 23568.0108 -189608.8249 204.3940 -213176.8358 -189539.0419 204.9284 288.8685 324.1153 533593.7082 22.4320 22.6880 PRESSURE: 90880 48.0615 113.848 62.8467 -137.612 -177.609 68.2354 8.34159 9.94135 -150.653 GPRESSURE: 90880 77.9723 60.0075 53.4856 -143.739 -144.858 57.3668 47.2773 40.4313 -100.828 PRESSAVG: 90880 43.7355 44.0458 119.614 -159.64 -46.4802 96.0364 33.8433 45.1753 -7.78945 GPRESSAVG: 90880 39.4692 41.8556 115.712 -162.629 -48.2272 97.9676 45.408 40.9818 -2.84921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90880 CPU: 238.806, 0.00256606/step Wall: 238.806, 0.00256606/step, 0.000228094 hours remaining, 208.066406 MB of memory in use. ENERGY: 90880 479.5923 1395.5600 1720.5941 73.6194 -241785.6734 24690.2625 95.6540 0.0000 23791.8741 -189538.5169 206.3355 -213330.3911 -189466.9901 205.3366 -93.4002 -55.9045 534109.8808 -3.5114 -3.8690 PRESSURE: 90920 -57.4216 45.5267 41.1452 -190.751 -190.244 114.081 74.8442 100.186 54.0331 GPRESSURE: 90920 -34.2408 28.76 40.7644 -213.125 -147.172 127.228 38.0961 66.1599 95.5022 PRESSAVG: 90920 51.1003 40.1788 7.5725 -217.101 49.3639 108.479 -2.0984 68.021 -96.5416 GPRESSAVG: 90920 51.9632 38.3008 7.24038 -212.455 50.9657 111.825 -10.4482 64.998 -99.6848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90920 CPU: 238.909, 0.00255926/step Wall: 238.909, 0.00255926/step, 0.000199053 hours remaining, 208.066406 MB of memory in use. ENERGY: 90920 457.8779 1437.7579 1717.3373 74.3216 -241790.4694 24738.5643 97.2377 0.0000 23754.8507 -189512.5220 206.0144 -213267.3728 -189442.0647 206.2720 -64.5441 -28.6368 534643.4959 1.3075 1.0814 PRESSURE: 90960 -161.723 -28.7918 128.973 -143.042 95.0078 79.5937 240.874 115.826 -56.3444 GPRESSURE: 90960 -136.651 -80.2757 173.831 -151.385 145.688 88.1494 218.826 94.4075 -28.1323 PRESSAVG: 90960 -85.13 59.3807 76.827 -113.576 21.9717 84.879 155.846 96.4673 108.462 GPRESSAVG: 90960 -82.7131 61.2242 76.3004 -111.535 19.8033 83.4361 156.204 103.85 107.571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90960 CPU: 239.012, 0.00257607/step Wall: 239.012, 0.00257607/step, 0.000171738 hours remaining, 208.066406 MB of memory in use. ENERGY: 90960 487.5889 1334.8335 1725.3538 73.8531 -241966.8785 24953.5148 87.4874 0.0000 23810.1178 -189494.1292 206.4937 -213304.2470 -189418.4694 206.5088 -41.0198 -6.3648 534307.5562 15.1013 14.8870 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES PRESSURE: 91000 -395.55 -54.1115 -157.211 -29.4869 -169.322 -3.53536 -56.1621 78.2904 -103.039 GPRESSURE: 91000 -335.029 -90.5248 -190.004 16.706 -165.192 129.085 -144.018 27.4087 -57.8407 PRESSAVG: 91000 -100.127 -19.083 -54.5272 -57.6163 24.9176 53.5804 52.6738 118.766 35.6892 GPRESSAVG: 91000 -100.494 -13.4019 -51.1762 -66.2251 22.0263 51.6747 53.3178 122.485 39.8123 TIMING: 91000 CPU: 239.375, 0.00909757/step Wall: 239.375, 0.00909757/step, 0.00050542 hours remaining, 208.066406 MB of memory in use. ENERGY: 91000 441.2514 1392.5635 1715.9409 73.9824 -241307.9823 24375.2098 90.3515 0.0000 23704.1468 -189514.5360 205.5747 -213218.6827 -189446.6862 205.3180 -222.6369 -186.0207 535204.9803 -13.1734 -12.8850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91040 -40.6643 -21.8898 -26.1436 38.3253 -9.1991 -8.03297 50.1681 20.4544 50.03 GPRESSURE: 91040 -19.4259 27.7556 -48.0933 23.543 50.0946 35.3465 -3.21583 -36.3754 68.4462 PRESSAVG: 91040 -113.514 -29.7689 -61.2485 23.3302 -7.29702 -18.2447 38.0315 28.6297 52.3712 GPRESSAVG: 91040 -113.001 -30.4289 -69.762 30.8604 -3.81321 -22.1484 41.6439 17.5035 47.565 TIMING: 91040 CPU: 239.485, 0.00274207/step Wall: 239.485, 0.00274207/step, 0.00012187 hours remaining, 208.066406 MB of memory in use. ENERGY: 91040 470.0154 1407.4252 1721.0271 77.4854 -241816.5465 24902.8585 94.9585 0.0000 23592.3780 -189550.3984 204.6053 -213142.7763 -189485.1515 205.1161 0.0556 33.0383 534709.0440 -22.8133 -23.0831 PRESSURE: 91080 -218.449 -54.6095 -68.2499 -56.7498 -82.7979 -30.4238 16.3881 -77.9218 -24.646 GPRESSURE: 91080 -146.057 -72.2302 -34.6462 -38.4379 -79.9784 -24.8996 38.6164 -65.6267 9.54352 PRESSAVG: 91080 -58.018 -14.9532 -112.645 14.7571 35.087 41.9063 -36.7918 38.6598 117.914 GPRESSAVG: 91080 -54.1727 -16.2395 -109.126 5.94684 31.1536 46.3751 -38.4081 40.7285 117.885 TIMING: 91080 CPU: 239.588, 0.00256952/step Wall: 239.588, 0.00256952/step, 8.56507e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 91080 473.5214 1355.9559 1720.3502 72.3584 -241759.4920 24782.2477 88.1132 0.0000 23692.1750 -189574.7701 205.4708 -213266.9451 -189502.6302 205.5948 -108.6310 -72.1640 534465.4590 31.6609 31.6218 PRESSURE: 91120 19.5967 40.116 -114.386 -28.5315 -191.841 108.793 -65.4285 37.2123 -81.8212 GPRESSURE: 91120 52.0869 88.9479 -123.568 -54.9747 -110.109 47.4312 -79.3198 90.684 -93.1435 PRESSAVG: 91120 -18.2896 -95.2502 19.588 -120.664 -0.195598 -5.40405 93.2159 -74.0046 -7.82333 GPRESSAVG: 91120 -26.5874 -88.0662 12.3036 -121.16 8.54575 -7.66705 93.2843 -71.1971 -8.67863 TIMING: 91120 CPU: 239.69, 0.00253981/step Wall: 239.69, 0.00253981/step, 5.64403e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 91120 464.2423 1423.7957 1712.9205 67.2041 -241685.3392 24622.8788 90.0071 0.0000 23735.8381 -189568.4526 205.8495 -213304.2907 -189497.7877 205.8242 -84.6886 -50.3885 534165.6696 -8.7695 -8.9067 PRESSURE: 91160 155.858 -73.5823 27.8063 -197.322 50.942 17.0158 53.9753 -15.1028 -42.2536 GPRESSURE: 91160 142.145 -41.3883 48.9237 -236.356 121.658 -30.1397 37.6231 -27.9011 22.0455 PRESSAVG: 91160 97.0904 4.34916 -106.588 -106.678 -19.3453 65.1917 -74.5725 11.3302 55.378 GPRESSAVG: 91160 99.1631 -8.08157 -101.045 -96.7923 -28.514 78.3079 -73.2082 10.3423 62.1886 TIMING: 91160 CPU: 239.791, 0.00254854/step Wall: 239.791, 0.00254854/step, 2.83171e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 91160 458.4595 1405.1408 1715.2414 71.9555 -241742.5867 24798.6205 87.6709 0.0000 23692.6010 -189512.8970 205.4745 -213205.4980 -189442.9511 205.5486 54.8489 95.2828 533908.2565 44.3743 44.2792 PRESSURE: 91200 -76.2383 123.37 -11.6697 68.7862 -126.177 -97.5812 24.7771 -63.4154 -108.956 GPRESSURE: 91200 22.5889 157.885 27.1019 84.4513 -98.2088 -186.549 32.9917 19.9944 -128.423 PRESSAVG: 91200 -42.7508 151.901 1.662 59.1834 119.874 63.2939 31.328 68.9866 -148.358 GPRESSAVG: 91200 -37.919 156.598 18.5629 60.3631 122.722 50.3519 28.1845 70.6187 -156.896 TIMING: 91200 CPU: 239.893, 0.00253032/step Wall: 239.893, 0.00253032/step, 0 hours remaining, 208.066406 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: 91200 469.1409 1409.9765 1720.2637 79.0308 -241577.3321 24571.9932 90.6639 0.0000 23667.1767 -189569.0865 205.2540 -213236.2633 -189494.8883 205.5308 -103.7907 -68.0145 534248.3780 -23.7449 -24.0311 TCL: Setting parameter langevintemp to 211 TCL: Setting parameter langevinpistontemp to 211 TCL: Running for 600 steps PRESSURE: 91200 -74.257 121.845 -11.0367 67.2619 -122.976 -97.0818 25.41 -62.9159 -103.268 GPRESSURE: 91200 22.7834 158.354 27.5085 84.921 -97.5367 -186.509 33.3981 20.0348 -128.005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91200 469.1409 1409.9765 1720.2637 79.0308 -241577.3318 24571.9932 90.6639 0.0000 23666.4568 -189569.8061 205.2478 -213236.2629 -189501.3605 205.2478 -100.1672 -67.5861 534248.3780 -100.1672 -67.5861 PRESSURE: 91240 196.46 -66.9162 3.39662 -77.4593 -39.1739 49.8242 15.8522 98.4057 82.1374 GPRESSURE: 91240 249.302 -97.207 -33.9942 -33.8736 -17.5945 76.3322 54.6223 45.7658 114.252 PRESSAVG: 91240 98.1488 45.1836 29.3127 14.7016 -15.5034 23.0998 52.2912 57.477 15.6963 GPRESSAVG: 91240 100.94 37.4352 10.3835 8.6109 -14.9259 33.429 59.2446 57.3518 13.131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91240 CPU: 240.002, 0.00257649/step Wall: 240.002, 0.00257649/step, 0.000400787 hours remaining, 208.066406 MB of memory in use. ENERGY: 91240 464.1273 1383.9350 1697.8436 74.8255 -241817.7283 24857.2965 90.5394 0.0000 23771.5487 -189477.6122 206.1592 -213249.1609 -189399.9077 205.9774 79.8080 115.3198 533676.0569 32.7806 33.0483 PRESSURE: 91280 124.764 -62.3269 8.15521 -50.8063 -125.48 -90.1856 22.6633 9.45923 -29.7861 GPRESSURE: 91280 144.004 29.8847 -55.819 -40.6769 -71.8211 -99.4021 18.7094 130.24 7.84477 PRESSAVG: 91280 67.6404 34.8425 -2.42594 27.483 -89.2469 31.8509 15.2767 104.089 -6.1281 GPRESSAVG: 91280 63.7337 35.6449 0.55453 29.0469 -94.2057 27.1236 12.9889 104.126 3.2911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91280 CPU: 240.104, 0.00257191/step Wall: 240.104, 0.0025719/step, 0.000371497 hours remaining, 208.066406 MB of memory in use. ENERGY: 91280 432.6790 1388.9587 1717.5419 77.7869 -241505.5678 24667.1350 86.8031 0.0000 23699.8156 -189434.8476 205.5371 -213134.6633 -189364.7433 205.7028 -10.1675 26.6760 534034.8608 -9.2449 -9.0603 PRESSURE: 91320 -39.8957 -84.1669 -65.5819 -19.2105 -28.8687 19.4747 -139.696 119.504 143.255 GPRESSURE: 91320 13.001 -31.2685 -26.3876 -19.0984 1.14148 -60.1362 -160.613 178.965 147.357 PRESSAVG: 91320 -22.468 -47.6564 -63.0211 -6.79596 -37.9263 -90.9647 -94.4057 19.519 22.2473 GPRESSAVG: 91320 -20.7206 -40.4151 -59.026 -12.18 -38.4544 -88.8185 -100.874 23.0266 19.0079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91320 CPU: 240.208, 0.00257661/step Wall: 240.208, 0.00257662/step, 0.000343549 hours remaining, 208.066406 MB of memory in use. ENERGY: 91320 469.4608 1344.7992 1723.8717 74.8230 -241557.8843 24851.5995 98.5172 0.0000 23622.5900 -189372.2229 204.8674 -212994.8129 -189300.2313 205.4951 24.8302 53.8332 533778.6381 -12.7157 -13.3890 PRESSURE: 91360 60.836 137.075 -48.8164 163.004 18.639 -17.7106 -121.475 51.4059 -8.90053 GPRESSURE: 91360 79.0002 78.4899 42.4788 200.926 61.7448 -19.2795 -83.7799 -14.2432 38.9338 PRESSAVG: 91360 70.1504 -70.0112 -77.299 -17.2232 -103.993 -4.50988 -158.215 73.3775 63.9447 GPRESSAVG: 91360 70.5382 -73.8761 -73.8595 -7.31574 -103.213 -13.9478 -155.246 74.3109 62.867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91360 CPU: 240.31, 0.00256516/step Wall: 240.31, 0.00256516/step, 0.000313519 hours remaining, 208.066406 MB of memory in use. ENERGY: 91360 452.9838 1403.7337 1732.3225 70.6177 -241516.5593 24708.5452 88.7544 0.0000 23691.1685 -189368.4335 205.4621 -213059.6020 -189297.8726 205.5547 23.5248 59.8929 533797.1429 10.0341 10.0640 PRESSURE: 91400 -107.009 53.365 56.6016 26.4568 -38.3411 44.5924 38.346 75.2654 8.65694 GPRESSURE: 91400 -78.8631 3.81432 41.565 61.491 -10.4811 37.6035 55.3671 117.549 61.1539 PRESSAVG: 91400 -30.7865 43.9067 -51.4751 40.7227 -78.2243 22.3015 -100.117 78.3823 -6.01357 GPRESSAVG: 91400 -39.0434 44.5701 -51.2296 46.8979 -68.4864 25.4309 -102.206 79.0935 -7.57405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91400 CPU: 240.413, 0.00257268/step Wall: 240.413, 0.00257268/step, 0.000285854 hours remaining, 208.066406 MB of memory in use. ENERGY: 91400 462.8558 1383.3761 1724.8730 72.9649 -241346.1434 24539.6235 85.0652 0.0000 23768.0941 -189309.2908 206.1292 -213077.3849 -189240.2037 206.2888 -45.5644 -9.3968 533976.6085 -38.3414 -38.3679 PRESSURE: 91440 210.598 29.7522 140.384 -102.819 205.224 25.1414 156.913 16.1797 235.576 GPRESSURE: 91440 225.292 85.86 143.704 -48.674 245.077 1.9379 169.158 43.9247 282.135 PRESSAVG: 91440 -92.5612 54.646 89.1102 -28.4737 57.8908 -3.17717 88.2494 11.9126 69.8389 GPRESSAVG: 91440 -91.424 56.2867 88.9303 -40.7347 53.8524 -5.73042 87.2802 10.3395 72.3239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91440 CPU: 240.516, 0.00256911/step Wall: 240.516, 0.00256911/step, 0.000256911 hours remaining, 208.066406 MB of memory in use. ENERGY: 91440 452.4394 1394.3229 1729.0659 74.1338 -241984.7897 25098.1902 84.1296 0.0000 23883.2310 -189269.2771 207.1278 -213152.5080 -189198.9901 206.7766 217.1331 250.8345 533317.9660 11.7228 11.5841 PRESSURE: 91480 -224.532 46.9001 42.9747 -47.7073 162.343 -121.2 37.8391 -177.889 -50.3084 GPRESSURE: 91480 -152.867 54.8214 49.5049 -75.2505 162.554 -92.5649 46.2461 -95.5442 -18.0525 PRESSAVG: 91480 -122.663 14.4759 30.8588 -108.97 185.185 11.8282 36.2579 -27.8332 -147.731 GPRESSAVG: 91480 -121.166 14.818 21.5454 -107.96 181.202 9.7282 46.268 -31.0189 -145.658 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91480 CPU: 240.619, 0.00257038/step Wall: 240.619, 0.00257038/step, 0.000228478 hours remaining, 208.066406 MB of memory in use. ENERGY: 91480 454.5032 1409.5656 1741.7858 78.8515 -241488.0668 24647.3953 85.9626 0.0000 23819.5891 -189250.4138 206.5758 -213070.0029 -189175.0409 206.1544 -37.4991 -2.7887 533783.0117 -28.4029 -28.5406 PRESSURE: 91520 -185.269 70.2373 -55.6601 118.635 14.0851 127.655 -61.5947 98.8688 123.441 GPRESSURE: 91520 -167.184 116.866 -111.025 75.6394 72.4796 163.468 -46.376 103.769 150.244 PRESSAVG: 91520 -152.029 81.8593 18.4897 58.4057 124.223 54.7709 12.6925 8.55257 89.3649 GPRESSAVG: 91520 -149.025 78.9783 20.6623 53.3466 124.348 57.0276 0.451232 15.4178 86.7623 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91520 CPU: 240.721, 0.00256867/step Wall: 240.721, 0.00256867/step, 0.000199785 hours remaining, 208.066406 MB of memory in use. ENERGY: 91520 457.0580 1384.5061 1715.7952 78.0327 -241491.4257 24721.4329 83.6172 0.0000 23802.8749 -189248.1087 206.4309 -213050.9836 -189180.5792 206.2160 -15.9143 18.5131 533768.4497 20.5198 20.6948 PRESSURE: 91560 -141.223 17.0076 -207.461 99.9371 163.22 -115.533 -171.078 -92.867 -242.606 GPRESSURE: 91560 -118.44 -2.33374 -250.875 125.761 218.405 -189.052 -133.811 -53.5447 -209.776 PRESSAVG: 91560 -25.6728 -9.2477 -143.175 54.3609 176.109 32.5283 -136.287 29.6172 -102.691 GPRESSAVG: 91560 -28.9841 -4.20964 -136.042 61.4822 178.463 41.2345 -135.888 22.5213 -102.221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91560 CPU: 240.824, 0.00256126/step Wall: 240.824, 0.00256125/step, 0.00017075 hours remaining, 208.066406 MB of memory in use. ENERGY: 91560 451.9576 1410.5615 1719.8271 85.8947 -241276.6572 24602.7737 87.2633 0.0000 23677.4564 -189240.9229 205.3432 -212918.3793 -189167.5093 206.4835 -73.5363 -36.6037 534358.4162 15.9148 15.7524 PRESSURE: 91600 -142.672 -38.3621 98.234 3.6178 173.595 163.542 209.818 159.136 -34.007 GPRESSURE: 91600 -102.124 -25.9565 132.186 -5.30256 233.338 76.075 136.673 204.707 -34.3531 PRESSAVG: 91600 -97.7388 -2.79005 35.5087 67.1552 49.9605 27.7504 122.45 43.7122 -66.896 GPRESSAVG: 91600 -98.7913 -8.52511 25.7803 60.6054 48.6408 28.1925 126.482 39.3785 -65.2757 TIMING: 91600 CPU: 240.926, 0.00256544/step Wall: 240.926, 0.00256544/step, 0.000142525 hours remaining, 208.066406 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: 91600 460.6345 1372.1644 1722.1219 72.2523 -241374.0975 24543.3101 92.0970 0.0000 23881.3254 -189230.1919 207.1112 -213111.5174 -189154.7575 206.1258 -1.0278 32.2870 533436.0816 -38.2248 -38.4754 PRESSURE: 91640 -3.1412 77.589 26.2617 121.309 217 -24.0182 151.56 -19.7215 -8.83618 GPRESSURE: 91640 36.9284 78.9667 60.0435 106.365 236.136 -11.7509 81.6291 -15.2829 32.4636 PRESSAVG: 91640 -1.29613 -62.8125 82.2365 -20.9901 114.258 -80.8256 207.361 -89.3587 0.60185 GPRESSAVG: 91640 -0.532417 -59.7481 85.0417 -14.9608 118.392 -89.6274 210.574 -75.2602 -3.38649 TIMING: 91640 CPU: 241.029, 0.0025609/step Wall: 241.029, 0.0025609/step, 0.000113818 hours remaining, 208.066406 MB of memory in use. ENERGY: 91640 443.1566 1376.3239 1725.6584 77.2583 -241240.1801 24591.2313 86.6611 0.0000 23759.8810 -189180.0096 206.0580 -212939.8906 -189108.7902 206.4258 68.3407 101.8428 533161.1199 37.8546 38.1576 PRESSURE: 91680 -89.1932 3.86655 146.12 86.1281 107.792 -26.2946 202.416 -5.68428 -147.024 GPRESSURE: 91680 -60.651 -52.3558 231.91 108.906 130.305 -24.9985 155.714 22.9705 -82.3788 PRESSAVG: 91680 -52.4914 19.8796 122.21 82.4253 77.1574 15.4902 216.489 29.0283 -92.4598 GPRESSAVG: 91680 -57.3707 15.1279 122.256 81.7828 77.8063 14.6582 212.881 26.1744 -87.466 TIMING: 91680 CPU: 241.132, 0.00256768/step Wall: 241.132, 0.00256768/step, 8.55893e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 91680 425.2493 1396.3316 1733.2039 70.2777 -241151.6418 24505.5179 83.9004 0.0000 23813.3368 -189123.8243 206.5216 -212937.1611 -189053.5654 206.3398 -42.8082 -4.2415 532961.4268 -22.5979 -22.3434 PRESSURE: 91720 97.6011 42.6394 56.1596 145.725 67.1273 -65.2172 98.6829 2.07549 175.167 GPRESSURE: 91720 93.6116 4.83116 85.9603 146.162 108.285 -110.804 72.5922 17.0739 243.694 PRESSAVG: 91720 54.5112 -51.6424 96.9731 45.6678 34.4005 34.5472 139.612 81.3254 -21.9084 GPRESSAVG: 91720 52.9426 -45.6746 105.546 47.1022 31.6731 30.1726 141.062 82.1787 -16.3945 TIMING: 91720 CPU: 241.234, 0.00256811/step Wall: 241.234, 0.00256811/step, 5.70691e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 91720 471.3064 1422.6312 1731.0874 75.9548 -241491.3567 24738.5216 90.5187 0.0000 23864.3554 -189096.9812 206.9641 -212961.3366 -189029.0154 207.2764 113.2983 148.5301 532140.5202 22.3344 22.7404 PRESSURE: 91760 -343.156 8.9419 -62.5945 88.5107 -228.522 174.12 -68.0516 200.91 -73.7479 GPRESSURE: 91760 -262.983 18.1074 -103.009 42.1008 -210.764 125.453 28.6974 302.441 -59.1612 PRESSAVG: 91760 -37.0488 46.4934 70.1442 155.022 50.6263 45.4091 89.7724 84.0175 140.611 GPRESSAVG: 91760 -26.5952 44.857 67.3614 157.788 48.6393 50.7556 89.213 80.956 132.144 TIMING: 91760 CPU: 241.337, 0.00257996/step Wall: 241.337, 0.00257996/step, 2.86662e-05 hours remaining, 208.066406 MB of memory in use. ENERGY: 91760 458.5984 1365.7254 1725.8558 75.7608 -240717.1798 24112.3052 86.4382 0.0000 23823.2467 -189069.2492 206.6075 -212892.4959 -188995.3808 206.9058 -215.1420 -177.6358 533424.5556 51.3961 51.3961 PRESSURE: 91800 159.115 -103.591 142.588 -164.263 41.2022 154.953 63.5071 133.93 -47.728 GPRESSURE: 91800 181.858 -80.9206 102.436 -142.414 48.8977 185.504 83.6704 142.755 21.7266 PRESSAVG: 91800 -144.517 -38.6401 25.5978 -31.9015 52.6529 166.897 -20.9794 176.212 13.1531 GPRESSAVG: 91800 -146.721 -36.807 22.1774 -37.8586 53.3985 172.368 -16.1115 174.936 14.3833 TIMING: 91800 CPU: 241.44, 0.00256641/step Wall: 241.44, 0.00256641/step, 0 hours remaining, 208.066406 MB of memory in use. ENERGY: 91800 451.7854 1384.5991 1727.3409 79.8153 -241234.4352 24593.2798 86.9291 0.0000 23828.5348 -189082.1508 206.6534 -212910.6857 -189010.0761 206.9602 50.8630 84.1607 532591.7741 -26.2369 -26.3130 TCL: Setting parameter langevintemp to 212 TCL: Setting parameter langevinpistontemp to 212 TCL: Running for 600 steps PRESSURE: 91800 159.129 -104.85 140.732 -165.523 41.1166 156.709 61.6503 135.686 -47.8844 GPRESSURE: 91800 182.179 -81.5009 102.457 -142.994 48.5971 185.199 83.6914 142.451 22.2495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 91800 451.7854 1384.5991 1727.3409 79.8153 -241234.4353 24593.2797 86.9291 0.0000 23827.8089 -189082.8770 206.6471 -212910.6858 -189012.0961 206.6471 50.7872 84.3417 532591.7741 50.7872 84.3417 PRESSURE: 91840 108.557 89.3982 6.07034 7.88548 159.756 43.3119 -108.896 -6.97471 181.863 GPRESSURE: 91840 129.874 143.294 -30.8111 -5.86387 165.551 6.9597 -57.2845 55.5477 261.145 PRESSAVG: 91840 82.424 4.77832 51.6312 -82.2476 53.2983 99.7859 -37.6019 57.5055 79.6726 GPRESSAVG: 91840 83.8912 9.65299 52.3521 -82.7613 49.6893 95.9384 -41.7094 59.333 81.4261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91840 CPU: 241.548, 0.00256169/step Wall: 241.548, 0.00256169/step, 0.000398485 hours remaining, 208.066406 MB of memory in use. ENERGY: 91840 450.4691 1391.1936 1723.8006 76.5190 -241290.4376 24646.2617 87.3667 0.0000 23899.8474 -189014.9796 207.2719 -212914.8270 -188943.1927 207.1824 150.0587 185.5232 532644.9996 71.7983 71.6689 PRESSURE: 91880 2.65441 36.0329 -4.18022 -1.62597 55.173 161.778 -137.864 132.58 -128.98 GPRESSURE: 91880 67.4401 71.4993 -33.7003 -26.7114 56.0163 217.603 -118.932 87.5637 -89.8334 PRESSAVG: 91880 43.7895 77.7844 20.192 24.3498 -111.781 98.6446 -108.112 64.2083 -32.9261 GPRESSAVG: 91880 42.4901 73.8086 30.7379 23.9119 -105.016 98.893 -112.615 67.5446 -37.5353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91880 CPU: 241.65, 0.00254977/step Wall: 241.65, 0.00254977/step, 0.0003683 hours remaining, 208.066406 MB of memory in use. ENERGY: 91880 462.2293 1396.4783 1710.1286 77.0136 -240995.0314 24420.7212 89.9011 0.0000 23889.4872 -188949.0722 207.1820 -212838.5593 -188878.1804 207.0639 -23.7176 11.2077 532896.2094 -33.6393 -33.3538 PRESSURE: 91920 123.512 -134.423 -80.6461 -164.242 83.9772 152.723 -220.042 129.872 212.771 GPRESSURE: 91920 186.526 -88.6797 -88.4105 -224.731 108.988 220.871 -145.049 148.257 226.237 PRESSAVG: 91920 -26.047 -36.1754 -79.0118 -71.8082 164.49 111.81 -218.706 87.5498 -61.4142 GPRESSAVG: 91920 -27.2109 -35.8216 -91.6622 -77.2428 164.502 119.839 -211.582 70.5025 -61.3699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91920 CPU: 241.753, 0.00255547/step Wall: 241.753, 0.00255547/step, 0.000340729 hours remaining, 208.066406 MB of memory in use. ENERGY: 91920 443.9612 1379.7566 1737.7731 73.3351 -241340.9115 24784.8809 91.5002 0.0000 23954.6600 -188875.0444 207.7472 -212829.7044 -188806.0915 207.6025 140.0865 173.9166 533222.1101 25.6762 25.3072 PRESSURE: 91960 -319.104 -42.2479 -56.0444 1.60839 -275.384 112.256 -156.883 53.1499 -199.282 GPRESSURE: 91960 -259.805 -114.029 17.4465 4.28838 -241.987 113.514 -214.06 96.2031 -191.555 PRESSAVG: 91960 7.15357 -113.768 1.47073 -109.825 -26.5006 28.0774 -123.932 -16.2135 82.1003 GPRESSAVG: 91960 7.89225 -121.912 1.40792 -107.696 -32.2002 24.8034 -119.323 -6.39791 87.5994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91960 CPU: 241.855, 0.00255137/step Wall: 241.855, 0.00255137/step, 0.000311834 hours remaining, 208.066406 MB of memory in use. ENERGY: 91960 459.9909 1416.3873 1735.1431 67.5175 -240775.8574 24135.4241 93.2626 0.0000 24023.7675 -188844.3644 208.3466 -212868.1319 -188780.0417 207.8679 -264.5899 -231.1159 534075.7525 20.9178 21.0971 PRESSURE: 92000 -1.43551 -47.3506 -43.9071 57.6461 93.1901 -76.0929 -41.5022 -99.5944 120.955 GPRESSURE: 92000 -1.92776 -148.74 -10.2274 160.062 159.519 -31.3958 -45.7986 -88.2582 157.879 PRESSAVG: 92000 -54.0643 -19.9467 -37.4486 65.7097 -24.9059 57.9793 -76.1141 15.4539 10.725 GPRESSAVG: 92000 -45.9608 -12.6552 -33.9958 70.1131 -27.2744 51.2464 -77.2834 15.1095 4.66888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92000 CPU: 241.958, 0.00258394/step Wall: 241.958, 0.00258394/step, 0.000287105 hours remaining, 208.066406 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: 92000 446.9765 1434.2762 1716.5571 70.3222 -241235.7445 24755.0612 90.6994 0.0000 23874.5652 -188847.2867 207.0526 -212721.8519 -188776.6397 207.6201 70.9031 105.1569 533415.0517 -22.7484 -22.8555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92040 -76.5833 -50.6887 -136.243 78.5359 86.444 36.178 -93.7903 56.908 -22.0199 GPRESSURE: 92040 -27.3061 -120.236 -177.989 90.7709 147.775 -29.1399 -40.9342 126.212 -12.5201 PRESSAVG: 92040 -45.425 -80.9446 -115.565 36.1761 89.5907 121.899 -99.8933 121.929 22.7255 GPRESSAVG: 92040 -50.5136 -87.4968 -118.208 37.3462 96.5029 123.711 -99.4435 125.9 21.6064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92040 CPU: 242.108, 0.0037385/step Wall: 242.108, 0.0037385/step, 0.00037385 hours remaining, 208.066406 MB of memory in use. ENERGY: 92040 455.2583 1369.7289 1718.3675 77.1813 -241058.5320 24558.0127 86.9666 0.0000 24000.3493 -188792.6674 208.1435 -212793.0166 -188724.5755 207.5745 -4.0531 35.9828 533587.5032 22.2971 22.5319 PRESSURE: 92080 63.8293 -58.9465 -1.24567 0.564982 -96.6734 138.136 85.2065 174.847 200.634 GPRESSURE: 92080 127.706 -104.487 -65.289 -37.8842 -65.7747 179.601 22.5721 71.2912 204.434 PRESSAVG: 92080 -4.52227 -89.3584 12.7919 7.82453 -27.0653 66.8168 69.1105 102.377 26.4715 GPRESSAVG: 92080 -5.89011 -82.3862 5.2273 0.25533 -31.7327 66.6346 68.825 96.037 32.8611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92080 CPU: 242.21, 0.00255562/step Wall: 242.21, 0.00255562/step, 0.000227166 hours remaining, 208.066406 MB of memory in use. ENERGY: 92080 478.9503 1417.7146 1713.9864 74.9661 -241123.6970 24654.3375 89.8693 0.0000 23923.6070 -188770.2658 207.4779 -212693.8728 -188706.3651 207.6362 55.9299 88.7885 533383.0369 -1.7054 -1.5872 PRESSURE: 92120 -249.292 -55.8308 -34.735 -27.0799 -130.335 17.5186 45.6259 21.7971 -389.056 GPRESSURE: 92120 -224.155 -100.135 -111.749 -76.0325 -90.8011 34.7518 45.9164 72.1684 -346.453 PRESSAVG: 92120 43.6637 -132.084 -55.8645 -87.7694 -9.57249 97.5701 45.1961 121.272 -1.78907 GPRESSAVG: 92120 39.7431 -130.963 -52.9385 -85.9376 -6.24394 104.222 37.6908 120.418 -0.507659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92120 CPU: 242.312, 0.00254814/step Wall: 242.312, 0.00254814/step, 0.000198189 hours remaining, 208.066406 MB of memory in use. ENERGY: 92120 460.7925 1423.9990 1701.4732 64.2372 -240606.8065 24140.5065 94.8570 0.0000 23949.7480 -188771.1931 207.7046 -212720.9411 -188702.2716 207.7629 -256.2276 -220.4698 533964.9616 10.7674 10.9972 LDB: ============= START OF LOAD BALANCING ============== 245.883 LDB: ============== END OF LOAD BALANCING =============== 245.884 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.885 PRESSURE: 92160 184.978 53.8133 59.0546 63.5292 60.1456 40.5367 68.4957 55.3765 -242.708 GPRESSURE: 92160 189.146 85.1473 -7.43225 54.537 139.114 97.3026 93.3708 -56.5056 -223.506 PRESSAVG: 92160 -49.8255 21.0477 1.94591 36.2334 3.45995 65.8704 45.9993 70.7552 -37.0325 GPRESSAVG: 92160 -46.7427 12.7111 -0.709081 43.3361 4.59701 65.973 43.2041 69.5491 -40.4273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92160 CPU: 242.416, 0.00260176/step Wall: 242.416, 0.00260176/step, 0.00017345 hours remaining, 208.562500 MB of memory in use. ENERGY: 92160 462.0527 1396.9522 1701.4798 69.9281 -240818.2841 24437.0673 92.4419 0.0000 23909.3433 -188749.0189 207.3542 -212658.3622 -188674.9540 207.8370 0.8053 34.9180 533650.7804 -27.7994 -27.5243 PRESSURE: 92200 -27.7248 -12.7612 60.6584 -1.54015 55.8046 -19.7554 -37.4908 21.1247 140.507 GPRESSURE: 92200 2.36946 40.7915 5.75982 -75.2158 62.4701 88.9157 -48.1069 29.3874 213.386 PRESSAVG: 92200 1.31478 14.3894 71.5246 23.3866 -14.5278 -70.8472 13.6292 -44.5013 106.041 GPRESSAVG: 92200 6.1519 21.9637 75.2868 19.1622 -18.1672 -79.8192 24.9133 -42.6876 105.947 TIMING: 92200 CPU: 242.518, 0.00254944/step Wall: 242.518, 0.00254944/step, 0.000141636 hours remaining, 208.632812 MB of memory in use. ENERGY: 92200 441.3858 1444.9699 1718.4808 76.1681 -241095.2633 24706.6414 90.4639 0.0000 23917.5134 -188699.6400 207.4251 -212617.1534 -188624.9367 207.7674 56.1955 92.7417 532989.5301 30.9428 31.3107 PRESSURE: 92240 -147.969 117.931 158.559 125.712 -240.659 68.6393 24.908 80.9521 -57.2753 GPRESSURE: 92240 -121.876 143.86 199.725 145.879 -196.572 66.8451 -7.8085 121.394 -11.6286 PRESSAVG: 92240 -47.4951 66.8067 13.9608 76.8344 -62.6887 -24.1019 -106.657 3.18208 7.52262 GPRESSAVG: 92240 -57.5733 59.5129 23.0867 84.9189 -59.9457 -14.3987 -111.273 3.01294 14.2824 TIMING: 92240 CPU: 242.621, 0.00257268/step Wall: 242.621, 0.00257268/step, 0.000114341 hours remaining, 208.632812 MB of memory in use. ENERGY: 92240 443.7542 1434.1899 1727.8115 72.0158 -240764.2793 24339.7677 90.9466 0.0000 23952.8960 -188702.8977 207.7319 -212655.7937 -188636.4865 207.5276 -148.6345 -110.0257 533213.4455 -34.2204 -34.4122 LDB: ============= START OF LOAD BALANCING ============== 246.142 LDB: Largest compute 5788 load 0.017411 is 14.7% of average load 0.118678 LDB: Average compute 0.001328 is 1.1% of average load 0.118678 LDB: TIME 246.146 LOAD: AVG 0.118678 MAX 0.164815 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 246.146 LOAD: AVG 0.118678 MAX 0.164815 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 246.146 LOAD: AVG 0.118678 MAX 0.164815 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 246.148 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 246.153 PRESSURE: 92280 215.163 12.1249 131.825 13.451 256.794 144.827 41.3951 130.701 359.785 GPRESSURE: 92280 247.366 -26.7612 121.228 -14.336 321.04 123.715 43.2297 217.719 366.695 PRESSAVG: 92280 -76.6251 30.0114 133.687 44.6208 23.3271 5.97269 19.2126 7.47488 154.872 GPRESSAVG: 92280 -70.5393 36.4493 130.618 31.2644 21.2463 4.75323 16.765 17.644 151.424 TIMING: 92280 CPU: 242.736, 0.00287651/step Wall: 242.736, 0.00287651/step, 9.58835e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 92280 456.5246 1399.0496 1728.1015 78.9914 -241259.3779 24864.8044 82.8769 0.0000 23959.6081 -188689.4214 207.7901 -212649.0295 -188612.3713 207.9761 277.2472 311.7002 532439.2955 33.8579 34.0435 PRESSURE: 92320 157.865 64.3365 -14.9222 62.2866 -90.0126 66.8129 -76.3899 -29.0047 169.422 GPRESSURE: 92320 180.842 35.4045 42.1585 3.92711 -27.153 44.647 -135.912 5.01783 186.72 PRESSAVG: 92320 18.62 -9.93295 70.2743 -10.6806 -59.182 146.439 2.4761 93.8512 102.781 GPRESSAVG: 92320 18.0308 -11.8893 69.2138 -1.82182 -58.771 147.511 11.498 91.2222 102.664 TIMING: 92320 CPU: 242.839, 0.0025713/step Wall: 242.839, 0.0025713/step, 5.714e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 92320 447.4550 1417.0680 1703.4675 68.2335 -240696.0915 24378.0304 85.5257 0.0000 23941.9633 -188654.3482 207.6371 -212596.3115 -188580.2953 207.7420 79.0914 113.4695 533261.0796 20.7398 20.6413 PRESSURE: 92360 19.7383 134.631 -0.00592087 122.623 -238.213 211.631 -28.1305 104.912 -194.019 GPRESSURE: 92360 59.1385 36.027 -48.0597 77.0869 -248.251 122.018 -16.7454 78.9153 -118.166 PRESSAVG: 92360 -3.21377 -14.1402 -71.6229 -23.2291 -96.5977 132.004 -124.446 19.6724 -23.5789 GPRESSAVG: 92360 -3.287 -13.7451 -68.0298 -28.59 -95.5992 120.515 -133.61 20.7535 -23.196 TIMING: 92360 CPU: 242.941, 0.0025657/step Wall: 242.941, 0.0025657/step, 2.85078e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 92360 458.4234 1417.2359 1723.8063 74.0797 -240414.9970 24197.4721 96.3771 0.0000 23835.8473 -188611.7552 206.7168 -212447.6025 -188539.0006 207.8280 -137.4980 -102.4260 533528.0547 -41.1301 -40.6941 PRESSURE: 92400 165.87 30.7082 -81.0018 -22.6635 -1.25126 223.504 -75.7404 166.956 75.9084 GPRESSURE: 92400 221.362 -47.0524 -81.7594 -36.2553 40.1179 278.555 -92.9531 114.089 91.111 PRESSAVG: 92400 168.377 -56.7873 -38.8223 -95.0262 -70.7748 178.188 -51.2635 93.8176 -31.8445 GPRESSAVG: 92400 171.002 -54.0697 -35.9263 -93.5817 -73.5777 188.4 -52.2394 90.8649 -30.3647 TIMING: 92400 CPU: 243.043, 0.00255012/step Wall: 243.043, 0.00255013/step, 0 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92400 471.1554 1379.3787 1730.5798 71.9287 -240685.1377 24411.4792 92.0472 0.0000 23964.3123 -188564.2563 207.8309 -212528.5686 -188491.8240 208.2479 80.1758 117.5301 532483.8609 21.9192 22.3532 TCL: Setting parameter langevintemp to 213 TCL: Setting parameter langevinpistontemp to 213 TCL: Running for 600 steps PRESSURE: 92400 168.628 30.0372 -82.1668 -23.3342 -1.44461 222.854 -76.9055 166.306 80.4162 GPRESSURE: 92400 221.855 -47.4075 -81.5738 -36.6101 40.437 278.469 -92.7676 114.003 90.7758 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92400 471.1554 1379.3787 1730.5798 71.9287 -240685.1370 24411.4792 92.0472 0.0000 23963.5779 -188564.9901 207.8246 -212528.5680 -188495.6403 207.8246 82.5332 117.6892 532483.8609 82.5332 117.6892 PRESSURE: 92440 -185.883 -44.7076 48.2596 -68.4783 -18.9439 132.569 99.0216 95.449 -236.627 GPRESSURE: 92440 -183.797 -61.0737 33.3591 -119.303 8.02528 61.3565 79.4377 145.732 -155.817 PRESSAVG: 92440 -115.855 -23.9724 -17.2185 -53.5297 31.6226 139.94 9.12923 103.523 13.9916 GPRESSAVG: 92440 -122.051 -29.4624 -20.6067 -49.187 37.9913 136.125 7.25287 114.377 11.9204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92440 CPU: 243.151, 0.00254984/step Wall: 243.151, 0.00254984/step, 0.000396642 hours remaining, 208.117188 MB of memory in use. ENERGY: 92440 484.0610 1388.3020 1722.8444 72.0905 -240488.7968 24197.8339 92.1428 0.0000 23945.4839 -188586.0383 207.6677 -212531.5222 -188515.1648 208.3173 -147.1511 -110.5298 533056.8259 -23.4135 -24.0466 PRESSURE: 92480 -42.1736 -16.2218 101.114 -57.7902 -387.006 210.244 123.367 166.223 21.2742 GPRESSURE: 92480 1.23542 -32.4495 108.787 -106.617 -323.267 229.385 87.4235 150.08 30.05 PRESSAVG: 92480 -85.0205 41.3444 81.3278 5.21797 -29.9763 131.731 117.457 88.4788 66.0978 GPRESSAVG: 92480 -78.9293 46.8585 74.9482 -1.0665 -36.5057 139.322 119.236 76.2637 66.9511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92480 CPU: 243.253, 0.00254069/step Wall: 243.253, 0.00254069/step, 0.000366989 hours remaining, 208.117188 MB of memory in use. ENERGY: 92480 457.5382 1411.7062 1722.0134 67.9568 -240664.5941 24237.4893 81.8586 0.0000 24184.0355 -188501.9961 209.7365 -212686.0316 -188429.3532 208.2581 -135.9684 -97.3272 532104.2166 -16.2997 -16.1613 PRESSURE: 92520 151.085 30.0007 164.636 3.59362 352.201 120.405 155.048 108.32 102.603 GPRESSURE: 92520 173.307 -33.5468 246.824 -45.1394 396.302 149.747 90.8931 100.881 143.293 PRESSAVG: 92520 -65.8907 -48.6033 51.0847 -75.8805 65.8707 109.383 60.046 77.5188 95.5146 GPRESSAVG: 92520 -72.9163 -55.3964 48.5 -64.9495 76.5227 93.761 64.342 84.0411 91.8636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92520 CPU: 243.354, 0.0025423/step Wall: 243.354, 0.0025423/step, 0.000338974 hours remaining, 208.117188 MB of memory in use. ENERGY: 92520 458.1047 1438.6147 1735.2810 77.4013 -241071.2035 24669.6411 86.1198 0.0000 24110.8943 -188495.1467 209.1022 -212606.0409 -188423.2111 208.3900 201.9631 237.6342 531625.4853 31.8315 31.8233 PRESSURE: 92560 -84.9102 4.27078 66.267 -84.8668 -26.1285 94.1236 5.80674 101.743 -292.782 GPRESSURE: 92560 -73.4054 -10.7729 77.6879 -65.6142 12.4636 100.185 -6.94606 202.789 -231.857 PRESSAVG: 92560 -48.0241 63.8367 23.4007 11.3186 -0.333534 98.1725 -12.6152 105.984 -65.6686 GPRESSAVG: 92560 -45.6826 70.9082 26.9195 4.53559 -7.85582 103.758 -12.3724 106.056 -60.7575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92560 CPU: 243.456, 0.00254375/step Wall: 243.456, 0.00254375/step, 0.000310902 hours remaining, 208.117188 MB of memory in use. ENERGY: 92560 442.1464 1402.1730 1738.6341 66.9026 -240611.8079 24280.4657 89.8699 0.0000 24129.3825 -188462.2336 209.2625 -212591.6161 -188392.4447 209.1621 -134.6069 -97.5998 532588.7921 -38.0087 -38.0987 PRESSURE: 92600 68.5382 73.855 94.1718 -80.0052 -32.5383 90.3287 32.9539 56.9441 -105.366 GPRESSURE: 92600 78.844 111.58 101.143 -108.438 16.9311 72.0558 79.1825 88.7461 -56.5546 PRESSAVG: 92600 47.3518 -37.8401 164.556 -174.548 69.1475 132.513 89.0756 124.902 -25.9569 GPRESSAVG: 92600 47.1672 -48.6754 165.202 -170.914 70.4655 142.172 94.6869 125.14 -27.7374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92600 CPU: 243.558, 0.00255275/step Wall: 243.558, 0.00255275/step, 0.000283639 hours remaining, 208.117188 MB of memory in use. ENERGY: 92600 424.1338 1421.0860 1723.9012 70.6036 -240615.6727 24405.9260 91.9968 0.0000 24004.5910 -188473.4343 208.1803 -212478.0253 -188400.1354 208.6020 -23.1222 13.0735 532401.9591 30.1808 29.9651 PRESSURE: 92640 -214.825 41.0317 164.365 -31.1477 84.2727 238.116 121.797 174.04 -209.6 GPRESSURE: 92640 -129.107 99.074 183.709 -79.7564 100.762 222.522 192.698 194.137 -215.91 PRESSAVG: 92640 -15.2419 -18.0629 153.241 -140.245 74.9134 173.661 109.529 112.036 -32.2707 GPRESSAVG: 92640 -14.1049 -3.69395 150.043 -150.271 70.5409 174.513 103.061 111.848 -29.5076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92640 CPU: 243.66, 0.00255216/step Wall: 243.66, 0.00255216/step, 0.000255216 hours remaining, 208.117188 MB of memory in use. ENERGY: 92640 488.5623 1394.5121 1726.4922 69.0551 -240638.4027 24356.3302 95.2757 0.0000 24041.8415 -188466.3336 208.5033 -212508.1752 -188402.8696 208.7586 -113.3839 -81.4183 533530.7852 9.1336 8.9761 PRESSURE: 92680 34.9348 55.3235 -10.148 98.6789 156.457 117.767 -29.223 83.4074 27.8417 GPRESSURE: 92680 85.7326 75.1841 -62.0595 109.347 180.866 172.39 -44.0463 16.8561 59.7834 PRESSAVG: 92680 -72.8489 78.7262 65.5958 58.7555 -13.566 232.63 34.2382 179.562 -62.0883 GPRESSAVG: 92680 -71.6236 70.0958 67.2373 68.577 -12.2322 229.722 37.8113 180.883 -64.7584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92680 CPU: 243.762, 0.00254841/step Wall: 243.762, 0.00254841/step, 0.000226525 hours remaining, 208.117188 MB of memory in use. ENERGY: 92680 473.6618 1373.0962 1719.4916 79.3072 -240795.8821 24616.6394 90.3243 0.0000 24029.5449 -188413.8167 208.3967 -212443.3616 -188341.6113 208.1364 73.0777 108.7940 533189.8486 -49.5011 -49.5381 PRESSURE: 92720 179.435 -146.88 -16.2238 -15.1277 24.3412 15.7228 -45.8666 74.4174 -65.0107 GPRESSURE: 92720 208.105 -223.564 23.6144 29.7428 63.7693 -17.4691 -88.2542 38.0333 -32.494 PRESSAVG: 92720 71.1498 29.5396 11.2115 123.437 17.9933 65.2427 -22.8532 80.2126 -21.6472 GPRESSAVG: 92720 70.9735 26.9721 14.2234 117.667 20.4708 63.0912 -30.881 74.8756 -23.2994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92720 CPU: 243.864, 0.00255782/step Wall: 243.864, 0.00255782/step, 0.000198942 hours remaining, 208.117188 MB of memory in use. ENERGY: 92720 465.0920 1360.5837 1706.5282 74.8405 -240742.4262 24549.4310 88.1783 0.0000 24057.9619 -188439.8106 208.6431 -212497.7726 -188365.3396 208.9211 46.2552 79.7933 533185.9803 22.4986 22.7150 PRESSURE: 92760 161.178 157.579 4.99343 330.616 -107.029 68.857 112.646 143.73 -15.6894 GPRESSURE: 92760 201.139 193.048 1.53065 319.046 -103.211 125.591 140.834 158.785 36.7173 PRESSAVG: 92760 116.651 -27.286 -62.1311 143.256 -51.1861 47.0737 -20.3074 123.454 -70.7806 GPRESSAVG: 92760 118.246 -23.6529 -57.7877 142.746 -54.7095 49.3495 -15.5485 122.55 -68.7774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92760 CPU: 243.966, 0.00255138/step Wall: 243.966, 0.00255138/step, 0.000170092 hours remaining, 208.117188 MB of memory in use. ENERGY: 92760 448.6617 1380.6170 1715.1995 81.0656 -240512.8465 24300.2646 94.0290 0.0000 24121.8421 -188371.1671 209.1971 -212493.0092 -188295.8244 208.8823 12.8197 44.8818 533316.1220 -1.7719 -1.7469 PRESSURE: 92800 142.24 -13.1447 -303.872 83.2993 -4.94489 24.2341 -132.104 78.9857 -60.6824 GPRESSURE: 92800 234.599 -156.244 -252.839 77.8047 -11.1214 94.2057 -93.9257 30.462 -41.9143 PRESSAVG: 92800 182.11 -30.2849 -41.954 100.639 -169.576 16.6829 103.568 85.0692 -40.874 GPRESSAVG: 92800 180.986 -25.2215 -43.2142 99.6417 -169.719 19.8556 106.455 79.0744 -38.1833 TIMING: 92800 CPU: 244.069, 0.00255842/step Wall: 244.069, 0.00255842/step, 0.000142134 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92800 452.3228 1353.3288 1713.4470 71.0333 -240665.4315 24339.7886 92.7150 0.0000 24293.8662 -188348.9297 210.6890 -212642.7959 -188274.2979 209.5927 25.5377 60.5212 533098.9675 -9.4468 -8.9724 PRESSURE: 92840 115.138 -239.273 -48.2454 -223.028 -300.649 76.1958 88.4799 100.224 -210.422 GPRESSURE: 92840 95.6518 -161.804 -49.6191 -206.316 -267.255 73.7087 130.423 126.868 -141.462 PRESSAVG: 92840 166.182 -172.658 -96.2942 -108.299 -32.9732 80.246 65.1156 126.056 -26.5382 GPRESSAVG: 92840 164.489 -176.353 -98.9213 -110.793 -30.0847 71.4308 65.8433 135.208 -27.9087 TIMING: 92840 CPU: 244.171, 0.00255346/step Wall: 244.171, 0.00255346/step, 0.000113487 hours remaining, 208.117188 MB of memory in use. ENERGY: 92840 455.5361 1360.3415 1709.5286 74.6646 -240472.7252 24263.5372 92.5808 0.0000 24195.4934 -188321.0430 209.8359 -212516.5364 -188250.8250 209.3355 -131.9778 -104.3549 534117.9995 35.5570 35.4986 PRESSURE: 92880 93.7508 0.596074 -262.928 -33.3442 -47.1412 3.08956 -236.172 4.13009 -196.91 GPRESSURE: 92880 131.473 -67.1786 -217.697 -15.9371 39.2896 -14.3616 -184.64 50.1476 -216.347 PRESSAVG: 92880 158.178 -47.3746 -135.152 -63.0609 -50.6917 118.392 -60.5684 131.216 -120.534 GPRESSAVG: 92880 155.532 -48.0608 -136.65 -64.3374 -49.8249 126.945 -63.5177 126.861 -119.53 TIMING: 92880 CPU: 244.273, 0.00255377/step Wall: 244.273, 0.00255377/step, 8.51258e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 92880 471.4473 1403.4115 1721.5358 75.6055 -240521.5587 24400.4164 93.4658 0.0000 24099.6987 -188255.9778 209.0051 -212355.6764 -188184.1144 209.3285 -50.1002 -15.1950 533577.8642 -4.3492 -4.6077 PRESSURE: 92920 -215.785 -19.8755 24.9602 -112.052 -461.406 103.052 -86.1199 67.1299 59.0512 GPRESSURE: 92920 -177.22 10.5231 -27.3284 -65.4553 -444.316 45.0956 -116.214 88.2039 102.73 PRESSAVG: 92920 93.1456 -2.26209 -91.5265 -61.9102 -124.893 37.6832 -128.099 13.0428 41.1237 GPRESSAVG: 92920 101.048 -5.11988 -93.8868 -50.3073 -125.9 31.039 -125.909 14.1052 34.2237 TIMING: 92920 CPU: 244.375, 0.00255837/step Wall: 244.375, 0.00255837/step, 5.68526e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 92920 426.6598 1390.7096 1720.8789 71.5888 -240095.2146 24039.3571 94.4358 0.0000 24075.4398 -188276.1448 208.7947 -212351.5846 -188204.8038 209.4148 -206.0465 -172.9353 533985.9014 3.1253 3.1241 PRESSURE: 92960 -343.017 39.3503 21.9827 -141.497 -256.077 122.462 -131.83 78.0835 -325.401 GPRESSURE: 92960 -316.934 14.0672 -23.8753 -154.157 -239.491 147.104 -159.989 63.8604 -273.386 PRESSAVG: 92960 -33.2616 -52.5625 -44.1827 -200.696 -19.6841 217.939 -191.838 169.456 61.1716 GPRESSAVG: 92960 -41.3942 -57.978 -42.2332 -200.729 -23.3063 217.898 -194.659 171.459 74.1267 TIMING: 92960 CPU: 244.477, 0.00254313/step Wall: 244.477, 0.00254313/step, 2.8257e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 92960 455.6780 1402.2156 1726.0189 64.4155 -239934.5034 23915.6400 100.3829 0.0000 24102.0268 -188168.1257 209.0253 -212270.1525 -188093.1739 209.3435 -308.1650 -276.6038 533674.4020 2.7420 3.1421 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93000 20.7722 -111.484 170.908 -281.849 266.444 91.3767 94.058 39.114 174.092 GPRESSURE: 93000 14.5877 -85.8015 212.435 -333.595 350.417 143.598 39.0106 -42.083 197.202 PRESSAVG: 93000 -110.7 -14.6897 28.1524 -185.219 8.22603 75.8274 -82.8038 15.8701 -27.8537 GPRESSAVG: 93000 -104.773 -1.37006 27.6909 -193.13 12.605 79.8169 -84.9072 12.4981 -37.8648 TIMING: 93000 CPU: 244.602, 0.00313164/step Wall: 244.602, 0.00313164/step, 0 hours remaining, 208.117188 MB of memory in use. ENERGY: 93000 452.8150 1404.8683 1716.1794 72.1797 -240442.9516 24560.7187 96.3542 0.0000 23989.4029 -188150.4334 208.0485 -212139.8363 -188078.4505 208.8846 153.7694 187.4022 532285.7439 -43.4427 -43.3442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 TCL: Setting parameter langevintemp to 214 TCL: Setting parameter langevinpistontemp to 214 TCL: Running for 600 steps PRESSURE: 93000 16.4408 -111.797 169.832 -282.163 268.29 89.4348 92.9815 37.1724 177.251 GPRESSURE: 93000 14.7686 -85.9736 212.363 -333.767 351.345 143.77 38.9387 -41.9106 197.598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 93000 452.8150 1404.8683 1716.1794 72.1797 -240442.9521 24560.7187 96.3542 0.0000 23988.6786 -188151.1583 208.0423 -212139.8369 -188084.0262 208.0423 153.9938 187.9040 532285.7439 153.9938 187.9040 PRESSURE: 93040 -57.2312 116.28 -40.2997 -14.2992 271.464 168.756 -48.6497 190.824 -199.731 GPRESSURE: 93040 -22.4012 100.222 66.0785 -39.4357 304.095 191.767 -104.781 241.649 -164.127 PRESSAVG: 93040 -96.4787 -16.1672 11.3292 -164.075 100.95 116.069 -27.9758 97.9388 -45.4729 GPRESSAVG: 93040 -98.8896 -20.9635 18.9448 -167.191 98.0215 104.949 -28.2046 109.413 -41.211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93040 CPU: 244.713, 0.00255733/step Wall: 244.713, 0.00255733/step, 0.000397808 hours remaining, 208.117188 MB of memory in use. ENERGY: 93040 435.7988 1381.2299 1718.5297 73.3635 -240411.3030 24407.8141 88.3819 0.0000 24127.5222 -188178.6629 209.2464 -212306.1851 -188103.8637 209.2358 4.8337 39.1891 532913.8664 -13.6673 -14.0263 PRESSURE: 93080 139.959 17.8249 -151.511 -42.948 -192.081 -3.54038 -63.2771 27.065 159.88 GPRESSURE: 93080 159.392 83.7189 -99.3869 -21.1489 -155.131 9.4514 -10.2945 38.5815 213.561 PRESSAVG: 93080 -25.0102 43.9007 -127.468 -57.5162 14.7572 79.3625 -81.6452 112.914 -16.9863 GPRESSAVG: 93080 -24.2852 50.5253 -124.566 -52.7623 15.0041 86.6463 -80.3462 108.842 -18.4751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93080 CPU: 244.815, 0.00257083/step Wall: 244.815, 0.00257083/step, 0.000371342 hours remaining, 208.117188 MB of memory in use. ENERGY: 93080 467.4740 1415.3254 1722.1810 69.7517 -240353.3203 24435.5255 88.8836 0.0000 24060.9122 -188093.2668 208.6687 -212154.1791 -188022.2752 209.4878 35.9195 72.6073 533281.9266 -9.0798 -9.2521 PRESSURE: 93120 -174.664 -69.3446 -32.2653 -56.0957 -25.728 33.5948 72.416 69.9112 -29.5459 GPRESSURE: 93120 -144.98 -24.6352 -66.7034 -113.229 -12.6114 27.6341 36.4231 111.829 30.7954 PRESSAVG: 93120 -0.550249 -54.5492 -100.292 -65.3493 -63.5869 -85.6123 6.89233 -49.6913 39.5779 GPRESSAVG: 93120 -0.340175 -52.235 -102.578 -59.9722 -68.7254 -85.286 4.02648 -52.8202 44.8945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93120 CPU: 244.918, 0.00256788/step Wall: 244.918, 0.00256788/step, 0.000342385 hours remaining, 208.117188 MB of memory in use. ENERGY: 93120 465.0317 1363.8333 1712.6855 72.8408 -240212.1985 24240.9384 89.7038 0.0000 24211.6690 -188055.4960 209.9761 -212267.1650 -187981.8384 209.0134 -76.6460 -42.2652 533281.8428 -8.1864 -8.0571 PRESSURE: 93160 325.474 -78.3239 -26.5478 -10.3966 89.5403 58.6087 -34.9434 122.726 -110.317 GPRESSURE: 93160 328.966 -51.2743 -99.1692 -75.8333 151.2 22.5821 20.1424 103.647 -78.8995 PRESSAVG: 93160 53.8003 -16.8786 24.414 31.3167 58.9659 -34.771 80.0072 11.9287 -99.9368 GPRESSAVG: 93160 53.6463 -29.4979 12.1568 31.1761 64.9738 -33.4613 83.178 9.19574 -106.11 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93160 CPU: 245.02, 0.00255226/step Wall: 245.02, 0.00255226/step, 0.000311943 hours remaining, 208.117188 MB of memory in use. ENERGY: 93160 440.3745 1380.0525 1717.5396 81.2471 -240191.7431 24301.5280 93.4291 0.0000 24109.2080 -188068.3642 209.0876 -212177.5722 -187995.3458 209.4087 101.5657 133.7555 533524.3765 4.2765 4.1700 PRESSURE: 93200 -114.767 40.9422 63.6205 75.1112 115.315 29.1739 -53.0038 33.2901 101.602 GPRESSURE: 93200 -33.602 16.6189 89.0055 31.6386 113.629 -14.7971 -14.5969 111.329 125.508 PRESSAVG: 93200 68.7059 24.2294 -0.198255 75.0351 53.4125 1.4119 -74.1598 36.8675 -33.4296 GPRESSAVG: 93200 67.3945 25.7636 9.74485 70.2067 49.0749 7.22732 -71.0162 42.7822 -27.0813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93200 CPU: 245.123, 0.00255973/step Wall: 245.123, 0.00255973/step, 0.000284415 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93200 491.4525 1392.3861 1712.5947 68.0459 -240354.9738 24367.8889 89.7196 0.0000 24185.3406 -188047.5455 209.7478 -212232.8861 -187970.0326 210.0198 34.0500 68.5115 533523.4481 29.5629 29.7961 PRESSURE: 93240 -111.419 50.1852 -26.9534 54.0651 154.332 40.2758 -132.553 45.3036 -164.365 GPRESSURE: 93240 -71.6806 82.1209 24.7987 2.25766 207.88 -13.597 -235.715 82.6288 -146.798 PRESSAVG: 93240 -51.4359 -73.7723 -5.44874 -56.947 145.749 53.5533 -125.381 52.3052 -135.993 GPRESSAVG: 93240 -46.4448 -65.872 -6.0572 -58.9407 143.229 49.7041 -129.496 53.2469 -138.109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93240 CPU: 245.226, 0.00257708/step Wall: 245.226, 0.00257708/step, 0.000257708 hours remaining, 208.117188 MB of memory in use. ENERGY: 93240 453.4101 1407.5615 1707.4642 77.1848 -240333.5113 24285.6907 94.4948 0.0000 24366.5643 -187941.1409 211.3195 -212307.7053 -187870.7616 209.9331 -40.4840 -3.5329 534075.9970 -13.8934 -13.7750 PRESSURE: 93280 38.7947 -99.3965 -83.5385 -124.985 81.0726 -93.1 -110.204 -100.95 -54.1707 GPRESSURE: 93280 30.5422 -66.3495 -74.859 -114.429 136.954 -104.817 -120.16 -109.597 14.0357 PRESSAVG: 93280 -46.95 -12.1043 -87.0706 -21.917 131.381 28.2761 -156.071 28.1597 -35.505 GPRESSAVG: 93280 -54.3513 -15.3839 -91.1817 -23.5226 136.711 20.0279 -147.196 25.6019 -32.4856 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93280 CPU: 245.328, 0.0025497/step Wall: 245.328, 0.0025497/step, 0.00022664 hours remaining, 208.117188 MB of memory in use. ENERGY: 93280 454.1976 1390.1083 1721.3937 77.7216 -240213.7205 24307.1860 93.0227 0.0000 24272.7373 -187897.3532 210.5058 -212170.0905 -187825.1917 209.6844 21.8989 60.5106 533705.5269 16.3086 16.6247 PRESSURE: 93320 -265.184 131.413 -20.339 61.0806 154.79 20.7432 -17.7936 -16.3362 -170.599 GPRESSURE: 93320 -229.202 56.9799 -73.5838 87.435 178.265 30.7594 22.8503 -11.0675 -120.003 PRESSAVG: 93320 -86.0116 56.5249 -134.297 9.82022 180.2 50.8068 -139.318 36.9771 -68.5155 GPRESSAVG: 93320 -85.0191 52.2888 -141.165 9.59497 182.335 55.0683 -143.306 33.9383 -71.7033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93320 CPU: 245.43, 0.00255563/step Wall: 245.43, 0.00255563/step, 0.000198771 hours remaining, 208.117188 MB of memory in use. ENERGY: 93320 464.9688 1390.3702 1721.9604 70.1617 -239889.6541 24145.0369 100.3025 0.0000 24119.2186 -187877.6350 209.1744 -211996.8536 -187811.1137 209.9158 -93.6645 -56.9799 534272.0418 8.5576 8.5377 PRESSURE: 93360 -262.213 110.491 88.1655 45.0237 31.8891 -65.1865 80.9167 -135.69 -100.204 GPRESSURE: 93360 -233.887 96.3314 37.7894 77.3741 111.257 -77.2824 111.342 -142.776 -102.49 PRESSAVG: 93360 -181.515 29.678 28.8881 -55.1245 202.358 -74.3015 20.3901 -134.666 25.931 GPRESSAVG: 93360 -180.174 26.7274 40.3063 -50.8166 201.653 -71.257 21.462 -131.086 25.2943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93360 CPU: 245.532, 0.00255838/step Wall: 245.532, 0.00255838/step, 0.000170559 hours remaining, 208.117188 MB of memory in use. ENERGY: 93360 485.5800 1363.7786 1734.9477 77.4188 -239968.3470 24081.4653 98.8007 0.0000 24253.7108 -187872.6451 210.3408 -212126.3559 -187800.6245 209.9579 -110.1759 -75.0402 533573.9429 15.5912 15.5912 PRESSURE: 93400 294.995 -108.068 -98.8337 -47.8858 177.848 -27.6911 -125.256 -93.9491 -65.3093 GPRESSURE: 93400 327.397 -144.384 -106.478 -95.4954 207.43 -34.8518 -145.734 -137.378 -18.8523 PRESSAVG: 93400 -22.9564 60.4001 11.7992 72.6579 42.2361 4.66535 -12.7057 -62.2911 -83.5913 GPRESSAVG: 93400 -23.7085 74.552 9.09396 68.9403 42.3573 -1.32073 -17.7814 -58.6342 -83.3675 TIMING: 93400 CPU: 245.634, 0.00254294/step Wall: 245.634, 0.00254294/step, 0.000141274 hours remaining, 208.117188 MB of memory in use. ENERGY: 93400 471.5579 1378.2461 1725.1639 79.8068 -240218.5643 24444.3092 87.9406 0.0000 24238.0996 -187793.4403 210.2054 -212031.5399 -187722.3305 210.5472 135.8446 171.9914 532803.7357 -21.4372 -21.5729 PRESSURE: 93440 -119.025 24.169 -92.7442 40.8638 -8.77595 -82.1671 9.36002 -149.529 -114.56 GPRESSURE: 93440 -45.6388 6.56069 -0.884537 22.1402 -21.7823 -60.7069 10.7541 -337.969 -61.2092 PRESSAVG: 93440 51.8636 -77.8712 -201.985 -25.9053 130.498 -63.7648 -160.797 -129.441 -37.7064 GPRESSAVG: 93440 56.0779 -90.1251 -195.886 -17.1436 127.923 -67.6786 -161.425 -132.989 -38.0736 TIMING: 93440 CPU: 245.736, 0.00255523/step Wall: 245.736, 0.00255523/step, 0.000113566 hours remaining, 208.117188 MB of memory in use. ENERGY: 93440 466.5551 1376.8229 1726.1825 80.1497 -239732.3209 24087.5106 88.6089 0.0000 24101.4681 -187805.0233 209.0204 -211906.4914 -187735.3611 210.1978 -80.7869 -42.8768 533707.8574 48.2185 48.6426 PRESSURE: 93480 -223.098 7.57264 -52.0823 -24.0891 -251.164 -185.901 84.2187 -227.939 -188.834 GPRESSURE: 93480 -204.905 -85.3498 58.6931 -13.4739 -198.236 -41.5155 45.4456 -290.546 -159.186 PRESSAVG: 93480 0.0920715 51.6108 -81.5627 28.0174 -73.0674 -54.323 44.5411 -106.349 -99.9264 GPRESSAVG: 93480 -3.68031 54.7308 -85.4436 22.6828 -71.6436 -48.7535 49.2577 -110.493 -98.0107 TIMING: 93480 CPU: 245.839, 0.00255793/step Wall: 245.839, 0.00255793/step, 8.52644e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 93480 471.2360 1386.6595 1711.8776 75.1746 -239560.7770 23859.5980 90.9885 0.0000 24228.5970 -187736.6457 210.1230 -211965.2427 -187670.1112 210.2170 -221.0319 -187.4423 533397.0890 -57.6339 -57.7782 PRESSURE: 93520 222.594 127.444 -68.1786 111.464 171.179 263.346 4.44428 228.81 -141.327 GPRESSURE: 93520 275.855 127.662 32.2833 105.673 243.476 242.242 9.03442 165.367 -166.242 PRESSAVG: 93520 37.0264 63.1894 -11.1673 39.2654 68.0506 13.2476 94.4561 -18.7689 -47.5895 GPRESSAVG: 93520 45.027 64.9437 -11.9687 32.2591 64.3861 13.8445 87.7497 -23.1417 -52.1486 TIMING: 93520 CPU: 245.941, 0.00255237/step Wall: 245.941, 0.00255237/step, 5.67193e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 93520 458.8223 1393.3637 1721.1453 74.3691 -240101.7476 24325.1422 86.3352 0.0000 24344.4124 -187698.1573 211.1274 -212042.5698 -187624.0311 209.9817 84.1486 117.6961 532213.8784 19.1625 19.0882 PRESSURE: 93560 -126.048 -41.0098 -60.7112 -10.8242 137.398 101.001 -51.3415 8.89212 -132.022 GPRESSURE: 93560 -136.109 -0.0882292 -9.30512 -44.5569 182.042 90.4495 -83.813 95.3051 -74.5203 PRESSAVG: 93560 19.8587 -39.8114 -6.82127 -44.1374 107.159 82.3988 31.4194 20.937 -105.913 GPRESSAVG: 93560 14.687 -51.5005 -5.28313 -26.9868 105.204 83.7544 30.3989 21.9187 -99.3741 TIMING: 93560 CPU: 246.042, 0.00254681/step Wall: 246.042, 0.00254681/step, 2.82979e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 93560 478.1252 1385.9896 1712.0722 78.7670 -239687.5934 24015.7657 97.8524 0.0000 24199.1980 -187719.8233 209.8680 -211919.0212 -187647.7139 210.1474 -40.2236 -9.5291 532933.0592 7.0349 6.8389 PRESSURE: 93600 68.9913 -178.58 -117.658 -54.828 165.697 283.569 -191.991 197.695 -98.5777 GPRESSURE: 93600 123.507 -210.263 -128.738 9.47244 190.499 221.113 -138.822 217.384 -83.4161 PRESSAVG: 93600 -32.4809 -1.11071 -36.0509 82.4459 147.664 143.286 -63.1318 45.5863 -64.9062 GPRESSAVG: 93600 -28.7016 11.8533 -37.8776 74.6105 148.434 143.175 -56.0237 42.2875 -70.2674 TIMING: 93600 CPU: 246.144, 0.00253929/step Wall: 246.144, 0.00253929/step, 0 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93600 475.3959 1407.2104 1731.2075 77.1160 -239813.5177 24180.3760 97.5786 0.0000 24178.3393 -187666.2939 209.6871 -211844.6332 -187594.1791 209.9298 45.3701 76.8634 533005.6553 16.7591 16.4883 TCL: Setting parameter langevintemp to 215 TCL: Setting parameter langevinpistontemp to 215 TCL: Running for 600 steps PRESSURE: 93600 70.0803 -179.942 -120.42 -56.1901 162.092 285.27 -194.753 199.397 -106.103 GPRESSURE: 93600 123.913 -210.366 -128.97 9.36945 190.315 220.898 -139.055 217.169 -83.3131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93600 475.3959 1407.2104 1731.2075 77.1160 -239813.5165 24180.3760 97.5786 0.0000 24177.6042 -187667.0278 209.6807 -211844.6320 -187598.8449 209.6807 42.0229 76.9717 533005.6553 42.0229 76.9717 PRESSURE: 93640 -158.637 148.969 -79.037 328.465 -113.58 38.3594 -183.378 8.18653 -99.6318 GPRESSURE: 93640 -97.8255 78.4877 -18.7672 374.277 -86.2097 -17.4256 -166.738 15.5444 -79.2609 PRESSAVG: 93640 1.42831 -149.419 18.9408 0.183228 47.8372 133.021 -78.8113 64.2665 -65.1598 GPRESSAVG: 93640 -1.86686 -151.716 22.8281 -1.96117 48.8942 136.305 -87.6875 69.639 -64.1398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93640 CPU: 246.252, 0.0025654/step Wall: 246.252, 0.0025654/step, 0.000399063 hours remaining, 208.117188 MB of memory in use. ENERGY: 93640 477.2903 1422.0733 1702.0250 72.2962 -239671.9110 24035.8829 88.8456 0.0000 24245.2567 -187628.2410 210.2674 -211873.4977 -187552.7213 210.4126 -123.9497 -87.7654 533396.2202 -5.2981 -5.7041 PRESSURE: 93680 -150.601 -159.873 -1.76595 47.9105 61.6953 17.233 -92.5029 37.6443 -39.2215 GPRESSURE: 93680 -175.43 -111.248 -12.6799 78.5829 127.389 58.1926 -59.1365 16.692 25.4546 PRESSAVG: 93680 -33.7369 -10.8341 -158.393 186.302 0.764882 -25.6365 -267.456 -28.9235 2.0867 GPRESSAVG: 93680 -36.5637 -15.616 -160.427 188.55 2.26179 -31.7678 -260.427 -21.5655 3.50168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93680 CPU: 246.354, 0.00255065/step Wall: 246.354, 0.00255065/step, 0.000368428 hours remaining, 208.117188 MB of memory in use. ENERGY: 93680 475.0307 1356.6228 1728.2169 74.7213 -239698.2346 24094.5242 92.6436 0.0000 24290.5095 -187585.9655 210.6599 -211876.4750 -187512.9549 211.0451 -42.7091 -7.5285 533608.3259 -10.2951 -10.2667 PRESSURE: 93720 -46.6529 54.8397 -121.791 255.74 -178.144 -18.924 -143.981 59.7228 -236.274 GPRESSURE: 93720 -43.9918 76.0791 -46.8912 209.788 -102.555 9.45827 -202.093 98.7263 -203.096 PRESSAVG: 93720 -38.9936 -86.6555 -19.8948 126 -13.5417 -10.0459 -67.6408 39.3235 -40.665 GPRESSAVG: 93720 -29.7738 -81.4233 -19.6843 123.882 -16.3098 -5.4506 -72.7508 38.11 -46.6456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93720 CPU: 246.456, 0.00254978/step Wall: 246.456, 0.00254978/step, 0.000339971 hours remaining, 208.117188 MB of memory in use. ENERGY: 93720 457.7517 1409.9754 1710.2118 78.6559 -239578.4350 23958.6954 93.4820 0.0000 24312.7427 -187556.9201 210.8527 -211869.6627 -187484.7805 210.3772 -153.6902 -116.5474 533549.2551 -31.0668 -30.9097 PRESSURE: 93760 115.163 125.115 -60.6846 241.5 117.663 6.43608 -49.5558 104.458 -48.5369 GPRESSURE: 93760 158.323 133.809 -77.99 132.197 134.992 -60.0634 -49.5892 136.222 -6.76669 PRESSAVG: 93760 65.3522 -52.8887 -189.957 114.054 5.78344 75.7537 -189.104 173.284 -42.6942 GPRESSAVG: 93760 59.5568 -53.5314 -188.964 114.184 11.1761 76.1013 -190.184 169.581 -41.7723 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93760 CPU: 246.559, 0.00257348/step Wall: 246.559, 0.00257347/step, 0.000314536 hours remaining, 208.117188 MB of memory in use. ENERGY: 93760 455.2546 1402.4452 1719.8722 74.4272 -239830.4633 24316.8570 93.7729 0.0000 24254.1957 -187513.6386 210.3450 -211767.8343 -187441.5105 210.5445 61.4298 95.5161 532717.0240 9.4805 9.6536 PRESSURE: 93800 -154.054 -87.4456 -139.681 -130.193 -8.4798 -36.5216 -159.523 23.9292 -106.097 GPRESSURE: 93800 -135.935 -134.157 -113.337 -216.038 8.70724 -62.5436 -237.839 1.58367 -40.8075 PRESSAVG: 93800 77.7922 20.2194 -100.886 52.6491 -32.0373 -86.1558 -108.727 -2.52997 42.4802 GPRESSAVG: 93800 73.5581 17.938 -102.557 48.8083 -35.0086 -78.0957 -105.838 -3.754 49.6688 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93800 CPU: 246.662, 0.00256236/step Wall: 246.662, 0.00256236/step, 0.000284706 hours remaining, 208.117188 MB of memory in use. ENERGY: 93800 445.5253 1406.0499 1727.5411 73.1912 -239473.9409 23941.0724 93.9645 0.0000 24299.9281 -187486.6684 210.7416 -211786.5965 -187415.0882 210.8770 -89.5436 -56.0118 532972.5743 29.4117 29.4061 PRESSURE: 93840 -401.714 -94.9207 -92.6459 -215.431 -141.358 -40.3665 -189.609 -20.3168 -88.4621 GPRESSURE: 93840 -317.883 -137.068 -149.904 -188.151 -108.051 45.0468 -195.522 -59.4025 -94.6225 PRESSAVG: 93840 -147.402 -12.2255 -108.594 -106.365 -6.64323 35.641 -165.405 76.6209 31.5751 GPRESSAVG: 93840 -145.654 -16.175 -104.349 -105.264 -4.3899 16.3506 -169.73 88.0463 28.3049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93840 CPU: 246.765, 0.00256794/step Wall: 246.765, 0.00256794/step, 0.000256794 hours remaining, 208.117188 MB of memory in use. ENERGY: 93840 453.3874 1413.0880 1730.3703 83.9795 -239428.8270 23813.8542 90.9428 0.0000 24404.0368 -187439.1680 211.6445 -211843.2048 -187368.8402 210.4835 -210.5113 -173.5189 532828.1061 -40.8234 -40.5797 PRESSURE: 93880 -54.7621 -103.792 -42.5494 -218.431 -71.9902 100.372 -135.759 98.2594 0.141723 GPRESSURE: 93880 -22.3777 -139.25 -17.3755 -196.883 -80.5945 120.463 -137.521 31.4493 85.3736 PRESSAVG: 93880 -101.981 -19.5635 -63.7494 -154.743 -1.69293 46.858 -177.518 49.2665 129.509 GPRESSAVG: 93880 -100.179 -9.22155 -64.6776 -155.242 -3.77248 58.6934 -173.941 37.9338 129.64 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93880 CPU: 246.867, 0.0025581/step Wall: 246.867, 0.0025581/step, 0.000227386 hours remaining, 208.117188 MB of memory in use. ENERGY: 93880 469.8511 1432.2733 1727.1990 72.7991 -239644.0075 24076.1520 92.1474 0.0000 24341.0613 -187432.5243 211.0983 -211773.5856 -187358.0005 211.0325 -42.2035 -5.8662 532836.0760 8.6117 8.5629 PRESSURE: 93920 44.3176 -90.7974 126.659 -142.565 -176.396 179.308 39.3845 173.082 17.3098 GPRESSURE: 93920 71.228 -113.623 117.519 -116.791 -125.985 137.014 -3.63353 185.381 54.6212 PRESSAVG: 93920 65.128 -18.0095 34.2768 -100.491 -72.4487 104.645 -55.2107 106.321 142.431 GPRESSAVG: 93920 70.3341 -23.5708 33.4616 -98.6548 -74.9414 110.274 -52.6593 109.269 138.771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93920 CPU: 246.969, 0.00255988/step Wall: 246.969, 0.00255987/step, 0.000199101 hours remaining, 208.117188 MB of memory in use. ENERGY: 93920 470.4192 1405.6649 1705.7351 76.1781 -239534.7611 24048.8638 95.6020 0.0000 24351.8221 -187380.4759 211.1916 -211732.2979 -187307.0150 211.1671 -38.2562 -0.0451 533562.9591 45.0368 44.7212 PRESSURE: 93960 91.5963 -103.1 -277.032 -136.64 148.642 -55.4916 -261.024 -66.307 124.57 GPRESSURE: 93960 106.056 -114.722 -217.647 -87.6599 167.72 36.081 -185.901 -80.1609 190.71 PRESSAVG: 93960 -20.8531 -69.9459 -99.7856 -118.342 62.3835 58.1904 -144.156 50.9098 -85.3613 GPRESSAVG: 93960 -30.9894 -73.6528 -101.875 -109.803 67.2783 55.4835 -138.602 47.4843 -79.5668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93960 CPU: 247.071, 0.00254829/step Wall: 247.071, 0.00254829/step, 0.000169886 hours remaining, 208.117188 MB of memory in use. ENERGY: 93960 447.6341 1400.0583 1728.2230 70.3667 -239794.8451 24269.6699 94.0238 0.0000 24366.2799 -187418.5895 211.3170 -211784.8694 -187351.0720 210.8699 121.6028 154.8289 533195.4470 -14.6103 -14.4260 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94000 -66.4221 -62.3601 30.3504 -42.8068 -93.0042 181.276 122.881 156.955 52.0811 GPRESSURE: 94000 -49.7202 -63.3153 59.2212 -4.12936 -88.6454 230.856 97.329 116.739 131.145 PRESSAVG: 94000 122.479 -53.3297 -19.9364 -49.8266 -21.0628 61.6981 42.9624 41.3254 8.74277 GPRESSAVG: 94000 121.447 -59.4794 -22.9202 -46.918 -21.0622 52.5904 41.3684 44.7116 8.40975 TIMING: 94000 CPU: 247.191, 0.00298743/step Wall: 247.191, 0.00298743/step, 0.000165968 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94000 446.7697 1373.0507 1723.6392 70.5930 -239054.8796 23772.3445 85.4530 0.0000 24246.4014 -187336.6282 210.2774 -211583.0295 -187263.6138 210.8570 -35.7817 -2.4069 534075.4239 36.7196 36.2650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 PRESSURE: 94040 -44.208 6.95192 -30.4303 96.4222 -80.334 134.751 63.2231 82.6327 -126.184 GPRESSURE: 94040 19.7258 41.634 -1.23622 117.928 -98.9991 154.419 122.032 74.7653 -65.0977 PRESSAVG: 94040 115.684 2.72775 -27.6529 63.4971 -78.5379 22.4642 76.6793 -10.4226 -70.7235 GPRESSAVG: 94040 119.94 8.6543 -22.9566 57.3793 -81.4943 25.1489 69.347 -11.9133 -72.0978 TIMING: 94040 CPU: 247.296, 0.00262021/step Wall: 247.296, 0.00262021/step, 0.000116454 hours remaining, 208.117188 MB of memory in use. ENERGY: 94040 465.2179 1399.0899 1708.4855 69.2581 -239298.4170 23923.0160 87.6445 0.0000 24363.6221 -187282.0829 211.2940 -211645.7050 -187209.7664 210.9291 -83.5752 -48.1237 533311.4281 -11.1923 -11.2174 PRESSURE: 94080 -60.4109 36.5846 -49.1185 124.943 -10.9228 199.657 6.66512 129.131 -111.22 GPRESSURE: 94080 -0.194364 67.4419 10.3056 123.887 -1.00115 192.154 -36.9953 106.962 -72.503 PRESSAVG: 94080 44.3846 -51.6488 -69.754 42.8411 16.1507 173.726 5.24711 113.962 -51.8062 GPRESSAVG: 94080 40.9067 -39.1854 -66.5385 41.2145 22.4453 173.172 12.041 113.483 -53.5081 TIMING: 94080 CPU: 247.398, 0.00256607/step Wall: 247.398, 0.00256607/step, 8.55356e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 94080 483.6927 1419.5395 1722.4766 68.1161 -239627.9854 24055.7045 89.3140 0.0000 24506.8286 -187282.3134 212.5359 -211789.1421 -187211.0871 211.9665 -60.8514 -24.5662 533215.8170 2.9097 3.2813 PRESSURE: 94120 -69.2214 9.84039 27.3299 27.9041 -118.256 95.7894 38.5768 6.99309 -190.388 GPRESSURE: 94120 -83.3417 -59.7587 113.908 81.3922 -55.2551 86.1644 9.11934 -9.99679 -138.114 PRESSAVG: 94120 -113.404 33.4815 -26.2691 89.5334 106.171 181.815 6.14886 96.0357 -7.96413 GPRESSAVG: 94120 -109.345 24.2938 -29.6255 87.6683 101.965 181.44 0.207453 100.659 -8.60854 TIMING: 94120 CPU: 247.501, 0.00256481/step Wall: 247.501, 0.00256481/step, 5.69957e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 94120 480.7940 1380.3451 1716.7850 77.3784 -239346.0708 23965.9828 97.3143 0.0000 24361.8067 -187265.6644 211.2782 -211627.4711 -187193.1158 211.7427 -125.9550 -92.2368 533267.2650 -5.0659 -5.3296 PRESSURE: 94160 -16.9009 75.348 2.54525 1.2689 239.893 259.824 65.4275 167.629 33.4632 GPRESSURE: 94160 19.5018 115.691 1.30047 51.4059 244.195 292.191 62.1955 135.87 102.054 PRESSAVG: 94160 -47.891 -0.225997 -9.25939 -39.8023 21.9977 195.964 26.3031 107.994 -56.7027 GPRESSAVG: 94160 -51.3938 -6.67557 -13.2827 -35.0577 25.2917 197.012 20.9011 100.346 -55.3383 TIMING: 94160 CPU: 247.603, 0.00256307/step Wall: 247.603, 0.00256307/step, 2.84785e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 94160 447.4459 1374.0113 1715.4731 84.6871 -239300.9981 23992.8697 89.0273 0.0000 24331.4198 -187266.0639 211.0147 -211597.4837 -187196.4154 210.8935 85.4849 121.9170 532522.6867 -27.5320 -27.1468 PRESSURE: 94200 49.7102 181.735 -317.977 81.4367 147.163 135.621 -308.42 52.5303 -90.7387 GPRESSURE: 94200 80.1479 112.328 -249.725 38.8599 187.732 201.417 -272.861 -17.398 -63.4091 PRESSAVG: 94200 23.1342 77.6296 -145.841 -13.8043 55.0353 109.11 -104.552 18.0705 -94.1257 GPRESSAVG: 94200 24.1584 91.1431 -140.985 -20.2652 55.3359 104.647 -99.1238 24.2274 -94.9729 TIMING: 94200 CPU: 247.706, 0.00256854/step Wall: 247.706, 0.00256854/step, 0 hours remaining, 208.117188 MB of memory in use. ENERGY: 94200 435.6501 1418.4692 1715.5568 70.7154 -239325.7076 24021.3023 91.6078 0.0000 24369.2725 -187203.1336 211.3430 -211572.4061 -187130.0514 211.1436 35.3782 68.1569 532962.4057 -5.3187 -5.1595 TCL: Setting parameter langevintemp to 216 TCL: Setting parameter langevinpistontemp to 216 TCL: Running for 600 steps PRESSURE: 94200 49.4937 182.179 -317.596 81.8811 141.691 137.255 -308.038 54.1644 -91.1852 GPRESSURE: 94200 79.8493 111.946 -249.668 38.4777 188.416 201.381 -272.804 -17.4336 -63.3777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 94200 435.6501 1418.4692 1715.5568 70.7154 -239325.7068 24021.3023 91.6078 0.0000 24368.5480 -187203.8573 211.3367 -211572.4053 -187132.9455 211.3367 33.3332 68.2959 532962.4057 33.3332 68.2959 PRESSURE: 94240 -94.4069 28.9033 -101.224 -6.9778 -41.5759 170.608 -43.0256 132.103 -234.75 GPRESSURE: 94240 -96.8402 -22.9025 -138.673 -68.7087 -19.0035 193.807 -41.6418 160.425 -135.061 PRESSAVG: 94240 -13.7669 4.86264 -188.345 -65.89 27.638 157.73 -163.256 98.2024 6.47801 GPRESSAVG: 94240 -12.6643 1.9812 -193.763 -68.003 27.5252 163.088 -158.11 98.5864 7.18683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94240 CPU: 247.814, 0.0025526/step Wall: 247.814, 0.0025526/step, 0.000397071 hours remaining, 208.117188 MB of memory in use. ENERGY: 94240 446.1243 1357.1357 1726.5474 75.8694 -239208.0810 23890.3844 89.1290 0.0000 24401.7023 -187221.1885 211.6242 -211622.8908 -187143.5657 211.8126 -123.5776 -83.6350 532780.9432 6.7830 7.3492 PRESSURE: 94280 -300.745 46.5229 -78.4587 46.8113 -36.5257 -47.569 -57.1113 -36.7517 -261.827 GPRESSURE: 94280 -244.202 34.446 -46.9065 31.3242 26.2846 -5.51156 -127.014 -57.8592 -284.187 PRESSAVG: 94280 -111.241 1.79119 -133.771 -10.5493 -68.2443 0.19535 -87.0143 -4.8532 9.15667 GPRESSAVG: 94280 -112.263 -3.64778 -135.025 -4.9981 -66.4921 4.94087 -88.0857 -11.7782 6.66785 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94280 CPU: 247.916, 0.00255312/step Wall: 247.916, 0.00255311/step, 0.000368783 hours remaining, 208.117188 MB of memory in use. ENERGY: 94280 476.9533 1391.0367 1704.0329 76.7875 -239394.5051 23931.3167 91.6077 0.0000 24464.7375 -187258.0329 212.1709 -211722.7704 -187184.2895 211.8593 -199.6994 -167.3680 532849.0792 -56.7763 -57.3625 PRESSURE: 94320 405.56 -72.433 18.2483 -94.8607 237.568 -20.6137 -6.36059 -8.28124 9.6172 GPRESSURE: 94320 402.812 -3.87855 53.6239 -137.672 298.035 33.3719 16.6581 -28.6238 64.3219 PRESSAVG: 94320 132.639 32.5233 -32.0062 26.6049 86.7987 29.0137 -39.9125 46.5829 -14.706 GPRESSAVG: 94320 133.909 34.599 -21.8952 23.747 82.1536 23.3371 -36.7912 53.0419 -11.2456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94320 CPU: 248.018, 0.00253886/step Wall: 248.018, 0.00253886/step, 0.000338515 hours remaining, 208.117188 MB of memory in use. ENERGY: 94320 476.8069 1376.8371 1723.9444 77.3803 -239622.0485 24323.6480 98.5070 0.0000 24365.9866 -187178.9382 211.3145 -211544.9248 -187109.7957 211.7693 217.5818 255.0563 532419.0475 68.2441 68.2724 PRESSURE: 94360 -236.251 111.917 -1.83974 7.19701 -201.965 10.2054 -47.0058 -27.1901 -25.0146 GPRESSURE: 94360 -176.498 129.105 -24.1501 -28.7966 -182.782 -14.6635 0.91152 17.4278 -1.79318 PRESSAVG: 94360 31.4102 3.9292 -18.0584 -56.2209 -24.5495 -50.1275 -58.4095 -54.4608 -144.863 GPRESSAVG: 94360 36.9761 10.8042 -18.6412 -60.9312 -24.7431 -54.8404 -67.6824 -47.5064 -150.323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94360 CPU: 248.12, 0.00255366/step Wall: 248.12, 0.00255366/step, 0.000312114 hours remaining, 208.117188 MB of memory in use. ENERGY: 94360 475.0332 1406.0402 1710.4695 73.0357 -239178.5358 23799.6942 99.8377 0.0000 24420.8074 -187193.6179 211.7899 -211614.4253 -187124.1560 212.1883 -154.4103 -120.3577 534011.5663 -46.0008 -46.0300 PRESSURE: 94400 170.2 84.5819 79.2042 -34.0299 331.389 -72.9185 -0.920575 -113.122 -14.176 GPRESSURE: 94400 209.534 10.2945 95.9345 -22.0809 370.178 -61.5257 -10.8115 -83.3265 19.2129 PRESSAVG: 94400 34.0788 -23.3988 68.357 -149.033 75.9982 61.8358 -4.97728 22.6669 -86.5931 GPRESSAVG: 94400 27.2384 -30.6969 59.1273 -140.627 73.4413 69.9336 5.74197 16.5419 -77.9167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94400 CPU: 248.222, 0.00255441/step Wall: 248.222, 0.00255441/step, 0.000283823 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94400 470.3179 1421.5028 1718.2349 71.6936 -239631.0682 24282.8666 88.7106 0.0000 24292.7595 -187284.9823 210.6794 -211577.7418 -187217.6120 211.6264 162.4709 199.6419 533235.9920 7.8280 7.5877 PRESSURE: 94440 -380.019 33.0872 -1.89369 -77.102 21.9862 144.392 -88.5395 61.4563 -112.102 GPRESSURE: 94440 -337.878 85.8225 61.048 -132.538 52.9755 186.011 -135.431 27.0034 -76.2896 PRESSAVG: 94440 -69.0198 23.8583 -30.6561 -76.7826 90.8347 81.5625 -117.691 19.6211 22.535 GPRESSAVG: 94440 -68.1399 29.0636 -29.0034 -86.8806 92.2741 80.6688 -116.128 17.4888 20.3828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94440 CPU: 248.324, 0.00255423/step Wall: 248.324, 0.00255423/step, 0.000255423 hours remaining, 208.117188 MB of memory in use. ENERGY: 94440 434.9471 1418.5053 1740.2857 73.8693 -239207.8099 23864.5391 93.9107 0.0000 24291.5424 -187290.2103 210.6689 -211581.7528 -187217.2818 211.4203 -156.7117 -120.3973 533388.6907 14.7833 14.8390 PRESSURE: 94480 -216.425 42.2379 -71.5631 -93.7343 -108.374 126.673 -177.313 64.0225 -67.5222 GPRESSURE: 94480 -133.581 53.0351 -74.125 -161.665 -85.8312 95.9528 -108.397 64.1234 -67.7528 PRESSAVG: 94480 -95.5352 21.5287 26.7258 -111.912 -55.0878 147.955 -66.5027 66.5133 70.9563 GPRESSAVG: 94480 -93.3674 24.8398 37.4165 -107.086 -54.3706 152.26 -74.7717 63.4853 68.3818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94480 CPU: 248.426, 0.00254446/step Wall: 248.426, 0.00254446/step, 0.000226174 hours remaining, 208.117188 MB of memory in use. ENERGY: 94480 482.7530 1382.9018 1726.1311 70.8924 -239354.7311 24016.0032 94.5980 0.0000 24331.8532 -187249.5984 211.0184 -211581.4516 -187182.9320 211.0173 -130.7738 -95.7216 532776.3984 -26.5556 -26.4521 PRESSURE: 94520 -240.118 44.6596 12.5417 -13.3844 -144.84 107.956 -98.9612 88.9385 -185.831 GPRESSURE: 94520 -229.439 60.0201 -78.0997 21.1498 -138.788 165.769 -43.8276 21.2915 -97.2974 PRESSAVG: 94520 15.3527 15.5988 24.1773 -89.949 -60.7579 45.8084 -86.1977 10.2492 106.09 GPRESSAVG: 94520 12.3078 12.4506 16.7286 -89.4013 -60.8629 41.2668 -89.7129 17.9449 110.028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94520 CPU: 248.528, 0.00255282/step Wall: 248.528, 0.00255281/step, 0.000198552 hours remaining, 208.117188 MB of memory in use. ENERGY: 94520 470.4747 1409.5572 1735.7150 69.5815 -239100.3510 23710.3785 87.9632 0.0000 24404.6956 -187211.9853 211.6502 -211616.6810 -187138.0859 211.3402 -190.2631 -155.1747 533374.2978 20.2284 20.4908 PRESSURE: 94560 46.5341 81.3122 -47.9276 136.202 -14.3835 171.307 -107.692 172.461 -13.3709 GPRESSURE: 94560 106.024 51.8011 -138.997 225.287 32.6895 217.316 -91.3855 206.436 -9.55023 PRESSAVG: 94560 3.54348 40.8148 -121.475 56.6616 -21.2134 270.485 -207.958 259.2 -12.775 GPRESSAVG: 94560 3.88432 32.6616 -126.594 67.4851 -19.7402 278.735 -205.109 250.495 -14.8512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94560 CPU: 248.63, 0.00254634/step Wall: 248.63, 0.00254634/step, 0.000169756 hours remaining, 208.117188 MB of memory in use. ENERGY: 94560 476.6313 1397.9336 1718.4777 70.2454 -239279.9880 24049.3081 88.1834 0.0000 24288.9339 -187190.2744 210.6462 -211479.2083 -187123.0149 211.8242 6.2599 43.0545 533420.8584 -10.1483 -10.2357 PRESSURE: 94600 53.7704 -219.017 -106.588 -144.691 40.7368 122.288 -88.6384 150.738 116.946 GPRESSURE: 94600 81.4389 -272.588 -78.5604 -81.5951 79.0237 111.029 -109.114 7.74496 163.485 PRESSAVG: 94600 7.8691 -39.9838 -70.9684 26.6308 -62.4654 98.3657 -86.6464 114.548 46.6101 GPRESSAVG: 94600 13.6062 -33.4309 -66.5921 16.3755 -64.8393 87.8548 -93.0452 118.218 43.8366 TIMING: 94600 CPU: 248.732, 0.00255696/step Wall: 248.732, 0.00255696/step, 0.000142053 hours remaining, 208.117188 MB of memory in use. ENERGY: 94600 454.6473 1395.1867 1730.2557 79.0423 -239583.9932 24202.5643 87.9321 0.0000 24452.0967 -187182.2681 212.0613 -211634.3648 -187109.2370 211.3800 70.4843 107.9824 533343.2919 -2.6621 -2.4655 PRESSURE: 94640 -187.013 77.7029 -122.77 180.647 -66.9584 79.3361 -49.1105 73.3061 -127.604 GPRESSURE: 94640 -142.984 23.7842 -42.5623 161.42 -55.1181 77.879 -81.3961 73.6686 -77.9618 PRESSAVG: 94640 11.8125 -25.9836 -155.82 52.6529 71.7798 29.7126 -109.855 43.0824 -5.27432 GPRESSAVG: 94640 9.36133 -39.0608 -147.486 56.2861 73.754 21.3523 -109.792 50.0975 -4.71868 TIMING: 94640 CPU: 248.834, 0.00255649/step Wall: 248.834, 0.00255649/step, 0.000113622 hours remaining, 208.117188 MB of memory in use. ENERGY: 94640 454.6162 1457.5324 1746.9645 68.7941 -239110.2481 23861.9617 82.7344 0.0000 24299.9366 -187137.7082 210.7417 -211437.6448 -187065.2309 211.3993 -127.1918 -92.0214 533788.3589 26.1060 26.1322 PRESSURE: 94680 -331.907 -89.935 -13.6976 -50.9663 -25.1761 -36.6622 34.4207 -59.2915 -162.632 GPRESSURE: 94680 -277.958 -80.5989 -105.704 -18.0241 -9.18459 -104.617 92.9447 15.2651 -113.304 PRESSAVG: 94680 -149.766 -63.8908 -144.853 19.3805 120.323 49.3541 -77.272 38.5654 9.05839 GPRESSAVG: 94680 -150.038 -51.6176 -160.462 20.918 122.461 59.8596 -64.0923 34.1259 7.35868 TIMING: 94680 CPU: 248.937, 0.0025563/step Wall: 248.937, 0.0025563/step, 8.52099e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 94680 462.1883 1408.2623 1716.7868 84.4957 -239129.3819 23865.8034 87.4367 0.0000 24392.1374 -187112.2714 211.5413 -211504.4087 -187046.2762 212.1588 -173.2384 -133.4821 534039.0982 -6.7950 -6.7395 PRESSURE: 94720 193.945 -114.315 -190.344 -73.0585 94.3093 257.272 -169.384 227.434 25.2703 GPRESSURE: 94720 236.765 -159.977 -240.255 -62.4555 129.998 222.084 -92.0159 263.058 38.2054 PRESSAVG: 94720 30.055 16.6309 -79.992 51.0516 -24.1906 119.548 -36.4621 92.2887 24.6982 GPRESSAVG: 94720 29.7421 9.67329 -69.9919 45.3885 -24.8421 114.018 -38.4174 98.9109 25.1604 TIMING: 94720 CPU: 249.039, 0.00255945/step Wall: 249.039, 0.00255945/step, 5.68767e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 94720 469.2627 1406.2421 1714.5185 64.5494 -239623.0807 24284.4086 96.5021 0.0000 24440.9786 -187146.6188 211.9648 -211587.5974 -187077.3724 211.5571 104.5081 134.9895 533212.6777 10.1875 10.0201 PRESSURE: 94760 -24.1626 -74.7625 -79.8577 -51.1313 -108.571 103.989 -109 49.0605 -100.478 GPRESSURE: 94760 59.6811 -135.382 -125.975 -55.4081 -86.0479 152.49 -111.682 51.0284 -96.8812 PRESSAVG: 94760 13.3382 4.08073 -112.314 33.2318 -27.0213 164.293 -118.97 125.095 -49.9524 GPRESSAVG: 94760 10.2135 4.43439 -115.339 34.872 -24.3102 160.93 -123.29 125.566 -49.7521 TIMING: 94760 CPU: 249.141, 0.00254721/step Wall: 249.141, 0.00254721/step, 2.83023e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 94760 459.1180 1408.5906 1729.2263 62.4400 -239131.3483 23942.0104 88.4977 0.0000 24387.8927 -187053.5725 211.5045 -211441.4652 -186987.0702 212.2559 -77.7372 -41.0827 533634.0460 -21.2118 -21.2829 PRESSURE: 94800 -63.5274 33.9469 -36.6425 75.9119 -179.5 135.802 -150.465 55.2305 -426.103 GPRESSURE: 94800 -72.4916 -54.4727 -50.943 44.3119 -110.063 255.027 -160.407 0.881989 -381.282 PRESSAVG: 94800 185.347 -67.4924 -104.473 -41.9005 36.5594 94.659 -171.382 18.9855 -111.52 GPRESSAVG: 94800 183.706 -73.0683 -104.855 -46.2812 34.2597 108.279 -172.689 6.13541 -106.647 TIMING: 94800 CPU: 249.243, 0.00255908/step Wall: 249.243, 0.00255908/step, 0 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94800 473.6576 1382.2511 1730.9717 69.1056 -238933.7534 23794.1464 94.4524 0.0000 24375.9475 -187013.2211 211.4009 -211389.1686 -186943.2139 212.3482 -223.0434 -187.9454 533712.0150 36.7954 37.1062 TCL: Setting parameter langevintemp to 217 TCL: Setting parameter langevinpistontemp to 217 TCL: Running for 600 steps PRESSURE: 94800 -62.0098 31.8635 -33.5247 73.8283 -182.194 137.385 -147.347 56.8132 -428.946 GPRESSURE: 94800 -72.6206 -54.5064 -50.4472 44.2781 -109.823 255.316 -159.912 1.17094 -381.425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94800 473.6576 1382.2511 1730.9717 69.1056 -238933.7546 23794.1465 94.4524 0.0000 24375.1992 -187013.9705 211.3944 -211389.1697 -186943.9681 211.3944 -224.3831 -187.9561 533712.0150 -224.3831 -187.9561 PRESSURE: 94840 33.5628 149.959 238.249 177.569 345.096 201.395 20.1477 105.125 113.145 GPRESSURE: 94840 60.882 157.768 227.627 172.719 372.358 256.195 9.11749 33.1622 161.844 PRESSAVG: 94840 -16.3619 39.9363 99.5843 77.2954 82.4075 39.8463 -70.9643 -42.6689 -138.808 GPRESSAVG: 94840 -12.8872 49.9018 100.541 81.983 78.2254 40.5297 -73.6889 -38.6927 -138.638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94840 CPU: 249.351, 0.00255923/step Wall: 249.351, 0.00255923/step, 0.000398103 hours remaining, 208.117188 MB of memory in use. ENERGY: 94840 453.7568 1428.0869 1720.4604 65.2428 -239357.1573 24208.0781 94.4296 0.0000 24451.1450 -186935.9577 212.0530 -211387.1027 -186860.8496 211.4790 163.9347 198.3613 533123.0084 -24.2540 -24.4334 PRESSURE: 94880 -137.949 166.995 -70.9876 162.249 107.461 -85.9316 -243.227 -133.937 -87.4022 GPRESSURE: 94880 -115.444 182.267 -112.131 140.652 143.815 -6.24137 -163.38 -167.804 -36.4826 PRESSAVG: 94880 -61.1709 137.476 121.902 140.043 91.4242 82.8248 -83.8717 5.69201 27.2383 GPRESSAVG: 94880 -60.907 144.473 120.271 133.676 92.1603 85.6033 -81.0979 2.49861 26.0306 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94880 CPU: 249.454, 0.00256407/step Wall: 249.454, 0.00256407/step, 0.000370365 hours remaining, 208.117188 MB of memory in use. ENERGY: 94880 437.4532 1456.7709 1727.5999 73.8470 -238923.5397 23933.9022 93.2422 0.0000 24289.3625 -186911.3618 210.6499 -211200.7243 -186847.6136 212.3468 -39.2969 -2.7037 533315.8910 19.1638 19.0946 PRESSURE: 94920 -263.713 178.958 -7.67024 239.436 0.224799 -1.93063 -129.043 -51.9139 -73.0493 GPRESSURE: 94920 -247.386 128.955 53.8826 163.362 24.9504 -67.171 -121.375 30.0052 -16.3779 PRESSAVG: 94920 -216.943 95.4064 -6.83591 124.33 119.157 -36.9985 -137.782 -85.4482 40.8919 GPRESSAVG: 94920 -215.759 79.8535 -6.20733 131.098 119.654 -46.6165 -141.095 -85.6019 38.8646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94920 CPU: 249.556, 0.00256301/step Wall: 249.556, 0.00256301/step, 0.000341734 hours remaining, 208.117188 MB of memory in use. ENERGY: 94920 440.1974 1426.1623 1748.6611 75.4593 -238931.5063 23821.5759 88.2430 0.0000 24408.7287 -186922.4785 211.6852 -211331.2072 -186847.1590 211.3026 -112.1792 -79.6046 533641.9181 -18.9646 -19.0801 PRESSURE: 94960 -246.214 -76.5577 119.071 -42.5714 -201.253 185.101 4.00622 170.644 -147.195 GPRESSURE: 94960 -212.388 -78.3305 141.102 -72.0927 -169.539 200.691 2.73516 167.593 -109.133 PRESSAVG: 94960 80.6463 69.3397 -11.8901 114.567 -21.593 71.5892 -129.607 37.6995 -66.1663 GPRESSAVG: 94960 76.7662 68.6236 -9.18877 116.637 -18.9237 74.8214 -130.061 43.3099 -65.6016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94960 CPU: 249.659, 0.00257267/step Wall: 249.659, 0.00257267/step, 0.000314437 hours remaining, 208.117188 MB of memory in use. ENERGY: 94960 466.8541 1444.1697 1727.4434 81.8572 -238744.8676 23650.6851 98.3012 0.0000 24412.5747 -186862.9821 211.7185 -211275.5569 -186795.5003 211.7940 -198.2207 -163.6866 533736.1180 -2.3710 -2.5864 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES PRESSURE: 95000 -275.962 111.497 -119.608 114.442 102.12 23.6308 -200.171 52.744 -186.29 GPRESSURE: 95000 -238.032 77.2929 -137.646 70.8129 122.095 -14.0473 -162.186 102.608 -142.695 PRESSAVG: 95000 -115.923 9.2345 43.8314 25.5573 166.304 96.155 -55.014 101.11 52.13 GPRESSAVG: 95000 -114.205 16.4124 41.1698 21.7706 161.76 91.6991 -52.5651 106.324 55.9265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95000 CPU: 249.912, 0.00632738/step Wall: 249.912, 0.00632738/step, 0.000703042 hours remaining, 208.117188 MB of memory in use. ENERGY: 95000 478.9286 1399.5311 1721.6081 76.2973 -239032.0515 23899.1299 88.8150 0.0000 24579.7251 -186788.0164 213.1681 -211367.7415 -186719.1050 212.4715 -120.0443 -86.2107 534024.2212 34.1703 34.4937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95040 -290.714 -11.0454 44.2959 -20.8375 -198.382 -154.231 21.4083 -107.365 -207.823 GPRESSURE: 95040 -226.973 -36.93 4.28755 -83.3365 -158.662 -190.756 13.1702 -102.134 -199.27 PRESSAVG: 95040 -27.9303 68.9534 -74.4045 64.5283 -112.276 -24.4416 -137.878 19.0381 68.264 GPRESSAVG: 95040 -28.2127 72.0183 -79.8488 55.2149 -110.677 -27.4184 -130.833 12.54 67.66 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95040 CPU: 250.024, 0.00280083/step Wall: 250.024, 0.00280083/step, 0.000280083 hours remaining, 208.117188 MB of memory in use. ENERGY: 95040 486.9518 1405.1516 1717.6504 70.9842 -238712.7485 23722.4891 89.6136 0.0000 24412.4897 -186807.4182 211.7178 -211219.9079 -186737.0518 212.4855 -232.3065 -194.9681 534339.5144 -23.9809 -23.7431 PRESSURE: 95080 124.947 80.6277 -30.8359 131.211 42.9545 9.8897 4.87674 52.8726 -40.1886 GPRESSURE: 95080 137.143 51.2812 3.37725 128.042 83.1229 79.5737 7.12686 37.8575 16.3352 PRESSAVG: 95080 -23.0253 -58.0747 -26.5959 -42.8489 31.4843 38.8982 -19.0553 85.5794 -30.0442 GPRESSAVG: 95080 -18.7386 -59.9982 -12.6623 -32.1364 30.0737 44.0729 -24.6384 84.1072 -33.2293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95080 CPU: 250.126, 0.00254779/step Wall: 250.126, 0.00254779/step, 0.00022647 hours remaining, 208.117188 MB of memory in use. ENERGY: 95080 450.4887 1392.9857 1740.7747 68.2521 -238966.4536 24012.3078 94.6938 0.0000 24425.7924 -186781.1583 211.8331 -211206.9507 -186713.5044 212.3552 42.5711 78.8671 533932.6276 -7.1950 -7.2981 PRESSURE: 95120 -203.634 131.032 -9.25762 118.465 -304.773 -69.537 36.6746 -44.97 69.6277 GPRESSURE: 95120 -168.856 163.463 -62.2294 79.1868 -260.422 -48.2819 -29.3058 -57.2544 86.4818 PRESSAVG: 95120 -18.4186 80.9006 -58.6743 116.518 -62.2701 -18.9961 -5.7198 13.2025 10.0625 GPRESSAVG: 95120 -23.719 85.6273 -66.4754 123.619 -61.6105 -14.033 -4.1183 21.4211 14.6177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95120 CPU: 250.228, 0.00253643/step Wall: 250.228, 0.00253643/step, 0.000197278 hours remaining, 208.117188 MB of memory in use. ENERGY: 95120 486.6856 1379.8049 1733.0310 84.7616 -239034.6597 23970.9086 98.0583 0.0000 24562.5715 -186718.8383 213.0194 -211281.4098 -186645.3191 212.5107 -146.2598 -114.2653 534609.2074 -23.5421 -23.5706 PRESSURE: 95160 -19.2046 98.6736 -1.9042 42.9313 -91.0639 -203.358 18.969 -183.511 -14.8504 GPRESSURE: 95160 49.4676 36.5497 89.907 77.1314 -84.5217 -161.216 18.8582 -189.25 11.4451 PRESSAVG: 95160 44.6864 150.115 -44.332 108.625 -89.5057 -92.0612 -7.71336 -73.5946 81.7276 GPRESSAVG: 95160 45.4263 149.741 -39.4508 104.447 -85.0784 -97.4544 -4.5682 -79.8593 77.3086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95160 CPU: 250.33, 0.00254994/step Wall: 250.33, 0.00254994/step, 0.000169996 hours remaining, 208.117188 MB of memory in use. ENERGY: 95160 460.6537 1346.8744 1720.7814 67.9086 -238931.8330 24003.8115 85.6555 0.0000 24575.4881 -186670.6599 213.1314 -211246.1480 -186600.5124 212.9372 -41.7063 -7.8697 534501.5000 12.3028 12.5521 PRESSURE: 95200 -39.0205 -95.3713 -95.2514 -177.158 -57.181 68.2275 -84.0423 33.2462 -58.698 GPRESSURE: 95200 -14.9991 -113.878 -40.8733 -104.357 -57.8737 91.5295 -181.264 -3.20901 24.4441 PRESSAVG: 95200 -103.162 -54.2523 -67.9307 -135.446 -35.3282 -30.2817 -49.7299 -28.4046 62.4895 GPRESSAVG: 95200 -108.959 -59.1939 -78.4874 -139.076 -32.7162 -27.0053 -49.5122 -33.3533 66.0466 TIMING: 95200 CPU: 250.432, 0.00255036/step Wall: 250.432, 0.00255036/step, 0.000141687 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95200 454.6717 1392.1802 1723.3629 74.4091 -238852.7108 23820.9355 82.8440 0.0000 24672.4388 -186631.8685 213.9722 -211304.3073 -186555.9868 212.8405 -51.6331 -16.1429 534733.0512 -25.3335 -25.2097 PRESSURE: 95240 138.784 136.765 -173.943 62.6794 139.367 117.593 -174.553 12.0192 136.726 GPRESSURE: 95240 198.875 100.195 -166.65 98.5349 128.166 183.412 -161.193 85.5396 190.532 PRESSAVG: 95240 -5.80258 99.2186 -79.6481 10.971 21.8556 119.604 -89.9905 36.2226 50.1558 GPRESSAVG: 95240 -0.216169 91.4251 -79.3232 19.4193 17.218 123.38 -94.1929 41.0176 48.3964 TIMING: 95240 CPU: 250.534, 0.00255798/step Wall: 250.534, 0.00255798/step, 0.000113688 hours remaining, 208.117188 MB of memory in use. ENERGY: 95240 452.6615 1395.5399 1730.4232 75.2515 -239095.6612 24181.4648 91.1949 0.0000 24543.9109 -186625.2143 212.8575 -211169.1252 -186552.0571 212.7839 138.2925 172.5243 533588.5318 22.0696 21.7994 PRESSURE: 95280 65.4123 -54.5018 -268.716 -69.3184 -272.635 183.244 -277.28 106.313 -220.294 GPRESSURE: 95280 89.919 -46.327 -283.753 -46.7011 -230.245 156.411 -218.424 101.864 -178.155 PRESSAVG: 95280 97.3435 21.6846 -143.567 -24.016 -52.9447 98.6538 -148.519 3.89088 14.3715 GPRESSAVG: 95280 97.7983 28.6834 -136.544 -23.4408 -52.6875 99.356 -150.424 7.96242 12.1621 TIMING: 95280 CPU: 250.635, 0.00253644/step Wall: 250.635, 0.00253644/step, 8.45481e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 95280 456.5155 1381.6925 1733.3014 78.9904 -238666.1647 23717.5804 90.2122 0.0000 24598.7298 -186609.1425 213.3329 -211207.8722 -186538.0621 212.8113 -142.5057 -106.1602 533872.5221 19.5901 19.0910 PRESSURE: 95320 138.597 77.1534 40.6362 171.118 199.728 -151.937 90.5649 -210.558 -64.7641 GPRESSURE: 95320 204.572 25.7431 16.8262 103.059 227.278 -137.461 65.8272 -175.094 -51.091 PRESSAVG: 95320 4.02998 -25.8482 -59.0175 19.6867 64.4852 -19.8192 -45.384 -89.6482 -35.8289 GPRESSAVG: 95320 -0.464432 -24.7366 -64.7441 15.9736 69.086 -29.1259 -44.8178 -89.9766 -35.8897 TIMING: 95320 CPU: 250.738, 0.00256366/step Wall: 250.738, 0.00256366/step, 5.69702e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 95320 438.6848 1418.3460 1724.0044 76.5377 -238916.0071 24131.9567 89.4087 0.0000 24457.9518 -186579.1169 212.1120 -211037.0687 -186505.1526 212.8717 91.1870 126.9199 532961.0919 10.8954 10.9106 PRESSURE: 95360 -40.2219 -93.4343 108.784 37.6275 -23.0678 166.136 173.227 126.423 -104.434 GPRESSURE: 95360 -30.7324 -99.6038 61.2315 17.7617 -11.892 141.104 129.013 153.222 -26.6777 PRESSAVG: 95360 53.0652 -31.5107 -48.1906 82.7797 -41.6358 75.3461 6.92394 34.73 -49.0399 GPRESSAVG: 95360 51.1976 -31.3903 -46.8026 68.4831 -46.5455 74.836 1.99579 38.3911 -42.1127 TIMING: 95360 CPU: 250.841, 0.00256442/step Wall: 250.841, 0.00256442/step, 2.84936e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 95360 436.2522 1429.5173 1718.4173 68.9563 -238876.9015 23992.2010 85.9466 0.0000 24534.9010 -186610.7098 212.7794 -211145.6108 -186539.7365 212.0621 -55.9080 -23.1007 533362.9846 -12.5368 -12.4868 PRESSURE: 95400 197.573 198.741 -66.0907 276.657 -225.228 -13.0639 -16.6093 -73.3949 -83.7427 GPRESSURE: 95400 227.597 97.1134 -166.429 344.821 -168.147 -2.53635 60.1428 -79.0418 -57.9754 PRESSAVG: 95400 82.0707 9.51295 -60.7019 115.539 -8.61127 1.40866 -2.20449 -57.5823 -63.8636 GPRESSAVG: 95400 84.6671 11.3482 -57.6849 131.933 -6.84299 8.63794 4.42528 -55.0383 -68.8919 TIMING: 95400 CPU: 250.942, 0.00254681/step Wall: 250.942, 0.00254681/step, 0 hours remaining, 208.117188 MB of memory in use. ENERGY: 95400 472.9721 1389.4036 1738.4823 81.7772 -238771.3293 23977.3320 82.0894 0.0000 24461.3682 -186567.9046 212.1417 -211029.2728 -186494.8313 213.2230 -37.1326 0.4916 533481.3520 3.1986 2.9774 TCL: Setting parameter langevintemp to 218 TCL: Setting parameter langevinpistontemp to 218 TCL: Running for 600 steps PRESSURE: 95400 195.042 198.017 -63.4026 275.934 -220.582 -17.3485 -13.9215 -77.6797 -84.5513 GPRESSURE: 95400 228.329 97.4464 -165.876 345.155 -167.245 -2.63165 60.6951 -79.1374 -58.7566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 95400 472.9721 1389.4036 1738.4823 81.7772 -238771.3304 23977.3319 82.0894 0.0000 24460.6140 -186568.6600 212.1351 -211029.2739 -186499.3907 212.1351 -36.6972 0.7760 533481.3520 -36.6972 0.7760 PRESSURE: 95440 108.301 -67.6048 -57.0866 -39.2273 -95.3257 -9.00247 29.9062 -13.2005 146.794 GPRESSURE: 95440 141.113 -35.7787 -34.335 28.8644 -69.1677 56.036 68.2949 -25.4471 191.454 PRESSAVG: 95440 110.049 91.2389 -49.5005 136.193 -65.4504 -2.0739 10.8748 -37.8627 -40.0556 GPRESSAVG: 95440 111.88 85.7946 -51.0337 133.31 -64.8011 -7.70671 15.8237 -45.7839 -42.3806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95440 CPU: 251.05, 0.0025474/step Wall: 251.05, 0.0025474/step, 0.000396263 hours remaining, 208.117188 MB of memory in use. ENERGY: 95440 455.4567 1391.6354 1737.7641 71.7057 -238745.4214 23917.2514 96.0205 0.0000 24576.2591 -186499.3284 213.1381 -211075.5875 -186424.5162 213.8024 53.2566 87.7998 533437.2554 1.5144 1.5660 PRESSURE: 95480 66.8982 121.772 -62.9932 113.64 -173.64 76.2825 -8.70533 156.91 24.9193 GPRESSURE: 95480 95.4713 127.912 -117.237 155.071 -97.1672 90.9233 38.6503 166.133 34.4898 PRESSAVG: 95480 23.1552 57.4513 -37.0783 71.4088 -75.1252 -51.2982 44.4319 -10.9695 -8.04284 GPRESSAVG: 95480 19.1078 58.9029 -30.0746 72.0998 -74.101 -49.4667 42.2691 -15.8561 -5.26935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95480 CPU: 251.152, 0.00255555/step Wall: 251.152, 0.00255555/step, 0.000369135 hours remaining, 208.117188 MB of memory in use. ENERGY: 95480 448.3425 1413.3125 1742.7289 78.1222 -238583.4683 23760.2564 99.0382 0.0000 24626.5144 -186415.1533 213.5739 -211041.6677 -186349.8281 213.6100 -27.2742 10.9313 533603.4670 -20.0043 -20.0875 PRESSURE: 95520 -145.872 125.349 46.3408 107.812 -239.994 -68.3688 -9.53582 34.8517 62.8299 GPRESSURE: 95520 -125.718 71.4324 53.3321 202.206 -197.186 -64.0673 95.2675 39.228 101.035 PRESSAVG: 95520 126.286 150.313 14.694 133.392 -53.0268 32.3875 5.23449 129.371 40.187 GPRESSAVG: 95520 130.33 159.393 9.60407 126.541 -55.5445 33.84 0.487108 133.719 37.9845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95520 CPU: 251.254, 0.00255658/step Wall: 251.254, 0.00255658/step, 0.000340877 hours remaining, 208.117188 MB of memory in use. ENERGY: 95520 484.8189 1428.3721 1720.6297 82.1159 -238527.3593 23839.4758 98.9246 0.0000 24442.6960 -186430.3264 211.9797 -210873.0224 -186364.2767 213.7666 -107.6788 -73.9561 533569.5001 37.8154 37.5899 PRESSURE: 95560 -166.598 211.807 37.8296 171.323 -160.45 49.226 -74.2072 50.4409 -14.6686 GPRESSURE: 95560 -102.565 212.316 23.1583 184.252 -160.279 63.2674 -107.85 53.6817 28.2186 PRESSAVG: 95560 -21.02 179.074 -23.5621 154.512 -41.6662 -42.3535 -102.355 14.1769 35.7298 GPRESSAVG: 95560 -20.4096 176.592 -30.5488 158.761 -42.7918 -45.7657 -102.211 11.7269 35.6013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95560 CPU: 251.356, 0.00254168/step Wall: 251.356, 0.00254168/step, 0.00031065 hours remaining, 208.117188 MB of memory in use. ENERGY: 95560 482.3922 1400.2621 1729.6844 75.6549 -238523.2716 23787.4828 95.0684 0.0000 24584.1061 -186368.6206 213.2061 -210952.7267 -186298.3896 213.6007 -113.9054 -78.2085 533298.6988 -8.9855 -9.2000 PRESSURE: 95600 69.8077 152.293 -143.143 107.287 -123.919 179.859 -197.88 128.085 186.107 GPRESSURE: 95600 108.766 61.6037 -94.6315 122.8 -55.1787 191.895 -204.053 129.862 193.574 PRESSAVG: 95600 -6.83759 108.278 -29.2644 59.7128 -70.8761 -42.7789 -122.131 -83.4553 40.5434 GPRESSAVG: 95600 -6.10858 108.684 -25.4976 62.2744 -68.7802 -39.272 -123.488 -78.678 38.5331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95600 CPU: 251.458, 0.00255257/step Wall: 251.458, 0.00255257/step, 0.000283619 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95600 455.6222 1429.8558 1711.0495 73.5012 -238637.3144 24000.9822 83.9770 0.0000 24545.8904 -186336.4361 212.8747 -210882.3265 -186270.6181 214.1620 43.9988 82.3872 533546.2030 -12.3901 -12.1186 PRESSURE: 95640 -19.3104 185.978 66.4821 105.876 -138.913 111.415 54.5277 31.3554 67.8508 GPRESSURE: 95640 4.56961 203.901 23.409 26.7314 -97.4565 86.0507 75.4988 99.3106 118.691 PRESSAVG: 95640 20.3013 85.5138 25.2025 14.532 -84.4615 146.405 6.24756 68.9129 44.8873 GPRESSAVG: 95640 24.4426 77.9722 24.7227 5.85204 -88.7861 152.135 1.13562 60.6439 45.9301 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95640 CPU: 251.56, 0.00254782/step Wall: 251.56, 0.00254782/step, 0.000254782 hours remaining, 208.117188 MB of memory in use. ENERGY: 95640 478.7650 1433.6745 1737.2060 70.9070 -238698.0269 23842.3269 88.5934 0.0000 24731.0989 -186315.4551 214.4809 -211046.5540 -186243.0646 214.0284 -30.1241 8.6015 533597.0309 -6.4243 -6.1378 PRESSURE: 95680 49.4788 16.6259 16.2757 -59.1683 -177.463 -88.9162 -64.9272 -136.318 56.2078 GPRESSURE: 95680 123.708 -52.757 42.4765 18.1075 -101.164 -114.456 -94.4696 -118.102 11.8627 PRESSAVG: 95680 19.5615 86.7067 65.9517 3.30332 -14.6559 -57.5845 33.7799 -118.539 -89.7801 GPRESSAVG: 95680 19.9707 89.334 65.732 11.0637 -17.8442 -61.4614 40.1506 -115.532 -87.1395 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95680 CPU: 251.662, 0.00254347/step Wall: 251.662, 0.00254347/step, 0.000226086 hours remaining, 208.117188 MB of memory in use. ENERGY: 95680 459.7829 1435.2498 1719.0141 83.4201 -238441.1597 23689.1270 92.2880 0.0000 24673.0252 -186289.2527 213.9773 -210962.2779 -186218.2250 213.5301 -23.9254 11.4687 533214.7221 -28.2915 -28.3377 PRESSURE: 95720 196.844 24.55 -71.6546 28.3792 -150.783 -61.8172 -192.587 -100.446 21.2451 GPRESSURE: 95720 193.843 49.4808 -28.2948 49.7068 -85.2449 -29.4411 -193.696 -136.741 81.7828 PRESSAVG: 95720 104.778 98.8203 14.701 70.8946 -54.1716 -42.9726 -93.7002 -81.8195 45.0809 GPRESSAVG: 95720 97.0299 93.5806 7.47484 71.0303 -44.8977 -41.2728 -94.5698 -86.0845 43.8119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95720 CPU: 251.764, 0.00256357/step Wall: 251.764, 0.00256357/step, 0.000199389 hours remaining, 208.117188 MB of memory in use. ENERGY: 95720 472.8472 1392.0282 1723.1756 79.9034 -238871.8515 24018.6212 96.6804 0.0000 24835.9223 -186252.6731 215.3900 -211088.5954 -186187.0189 214.1380 22.4356 63.4604 532512.5607 31.8957 31.9814 PRESSURE: 95760 25.9944 324.867 72.9663 314.722 86.5086 -27.069 -77.6015 -32.7844 -78.0536 GPRESSURE: 95760 90.4733 319.334 44.3586 265.955 116.522 -56.3582 -85.8419 20.3913 -64.1906 PRESSAVG: 95760 -8.69229 118.549 46.9659 114.839 18.7297 -61.2581 -89.4421 -88.6773 -54.4377 GPRESSAVG: 95760 -9.51795 116.168 46.9475 118.617 20.9067 -68.1143 -86.6694 -75.7228 -56.3565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95760 CPU: 251.867, 0.0025628/step Wall: 251.867, 0.00256279/step, 0.000170853 hours remaining, 208.117188 MB of memory in use. ENERGY: 95760 466.9799 1441.3328 1738.7969 79.4029 -238636.8375 23992.0924 88.5119 0.0000 24625.6437 -186204.0770 213.5664 -210829.7206 -186136.8754 214.6561 11.4831 47.6014 533449.7448 -14.8001 -14.9893 PRESSURE: 95800 -310.866 -32.7869 142.256 -46.2887 -146.44 17.3375 9.95378 37.2478 -168.784 GPRESSURE: 95800 -263.644 46.1941 114.1 -122.313 -116.608 43.3977 -29.4088 -48.8537 -125.077 PRESSAVG: 95800 -62.5755 143.253 80.8072 125.505 1.51799 -45.4459 -59.2382 -36.4403 48.4927 GPRESSAVG: 95800 -62.3825 153.345 86.4906 111.339 0.184366 -48.0413 -58.9777 -42.9283 50.1641 TIMING: 95800 CPU: 251.969, 0.00256143/step Wall: 251.969, 0.00256143/step, 0.000142302 hours remaining, 208.117188 MB of memory in use. ENERGY: 95800 459.2303 1374.1896 1728.5940 72.5529 -238519.0382 23704.4346 90.6361 0.0000 24829.5809 -186259.8199 215.3350 -211089.4008 -186181.8119 215.3084 -208.6967 -168.4431 533979.7980 -4.1883 -4.0113 PRESSURE: 95840 133.715 101.685 -121.332 148.922 67.5824 20.2456 -240.917 40.7344 139.856 GPRESSURE: 95840 158.191 160.251 -149.41 118.137 85.7156 14.0197 -300.307 6.54679 211.949 PRESSAVG: 95840 13.1713 69.0787 22.3462 82.8045 -99.9803 38.6689 -113.508 58.2812 123.392 GPRESSAVG: 95840 16.1921 74.8288 24.6887 82.1654 -102.054 44.9538 -116.831 55.1345 122.464 TIMING: 95840 CPU: 252.072, 0.0025579/step Wall: 252.072, 0.0025579/step, 0.000113684 hours remaining, 208.117188 MB of memory in use. ENERGY: 95840 463.0846 1381.9745 1729.5276 75.5287 -238821.0581 24130.3720 86.3233 0.0000 24780.3774 -186173.8699 214.9083 -210954.2473 -186101.1736 214.8446 113.7177 151.9517 533379.4172 12.1943 12.2008 PRESSURE: 95880 89.1738 92.7871 -89.3058 147.118 -162.579 -7.03322 -184.989 12.0113 120.545 GPRESSURE: 95880 150.298 -11.6694 -84.0136 162.728 -113.762 -84.0569 -177.463 95.982 128.331 PRESSAVG: 95880 53.7687 2.33299 1.16694 65.5629 -137.589 -24.6334 -105.295 -0.790957 77.5234 GPRESSAVG: 95880 53.9753 -5.3763 -7.34209 70.2572 -136.044 -25.6127 -98.936 0.898359 77.4822 TIMING: 95880 CPU: 252.174, 0.00255519/step Wall: 252.174, 0.00255519/step, 8.51731e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 95880 474.5212 1445.1750 1711.8686 76.0552 -238615.6413 23947.6991 89.3282 0.0000 24727.8346 -186143.1594 214.4526 -210870.9940 -186072.3458 214.6872 15.7135 54.9558 533840.1160 -2.0991 -1.5287 PRESSURE: 95920 -136.61 152.443 14.5044 151.005 -378.906 3.79022 -11.4954 -16.4079 76.6962 GPRESSURE: 95920 -37.3329 105.896 70.9037 183.548 -394.219 12.7978 -20.4556 -1.0285 105.913 PRESSAVG: 95920 28.7019 126.319 -63.6187 162.686 -183.606 8.93229 -124.711 9.69028 193.924 GPRESSAVG: 95920 28.4176 124.651 -61.4253 169.902 -183.426 9.3477 -123.234 13.2816 192.879 TIMING: 95920 CPU: 252.276, 0.00255625/step Wall: 252.276, 0.00255625/step, 5.68055e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 95920 429.3680 1372.1549 1731.6287 74.2153 -238015.1092 23445.3408 90.7066 0.0000 24793.0402 -186078.6546 215.0181 -210871.6948 -186002.3120 214.4385 -146.2735 -108.5463 534649.3096 13.0069 12.6237 PRESSURE: 95960 80.6832 52.9487 103.466 69.085 -217.455 9.23908 32.0626 12.673 86.9696 GPRESSURE: 95960 108.873 70.557 108.613 63.8934 -172.462 36.2881 55.0367 -56.4761 133.503 PRESSAVG: 95960 110.932 130.212 50.9406 130.687 -173.599 -20.0091 11.9985 -36.028 33.4481 GPRESSAVG: 95960 115.301 134.774 54.238 129.316 -178.877 -19.8911 5.91997 -27.7177 34.0876 TIMING: 95960 CPU: 252.379, 0.0025608/step Wall: 252.379, 0.0025608/step, 2.84533e-05 hours remaining, 208.117188 MB of memory in use. ENERGY: 95960 451.1791 1361.2184 1749.3698 80.1102 -238116.4210 23672.7266 88.6005 0.0000 24673.9757 -186039.2406 213.9855 -210713.2163 -185964.9949 214.7759 -16.6006 23.3045 534280.2197 -9.7396 -9.8293 PRESSURE: 96000 188.873 136.99 -8.96805 127.362 -1.42896 -7.36061 -69.3204 -20.1355 84.3732 GPRESSURE: 96000 208.21 212.53 -0.338541 100.509 67.0464 7.36331 -9.08472 35.4174 123.415 PRESSAVG: 96000 100.113 19.8981 -47.0188 24.7173 -132.251 -35.6943 -117.325 -36.8496 120.19 GPRESSAVG: 96000 96.2897 23.0582 -52.2763 21.1133 -129.148 -31.1808 -119.346 -50.4145 120.054 TIMING: 96000 CPU: 252.482, 0.00258553/step Wall: 252.482, 0.00258552/step, 0 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 471.7314 1363.2170 1719.9859 69.7248 -238235.8575 23705.1558 91.2038 0.0000 24753.0825 -186061.7561 214.6716 -210814.8387 -185991.8409 213.9800 90.6057 132.8905 533530.3692 29.3507 29.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 219 TCL: Setting parameter langevinpistontemp to 219 TCL: Running for 600 steps PRESSURE: 96000 188.494 137.868 -7.77318 128.24 0.172738 -9.98617 -68.1255 -22.7611 87.822 GPRESSURE: 96000 207.426 212.601 -0.675892 100.579 67.2681 7.53937 -9.42201 35.5934 123.162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 471.7314 1363.2170 1719.9859 69.7248 -238235.8570 23705.1558 91.2038 0.0000 24752.3451 -186062.4930 214.6652 -210814.8382 -185989.8432 214.6652 92.1628 132.6189 533530.3692 92.1628 132.6189 PRESSURE: 96040 114.89 159.764 -49.9895 134.513 -206.458 98.8648 -147.505 63.5671 -50.9311 GPRESSURE: 96040 145.025 208.51 -0.988601 80.2045 -100.456 95.1139 -92.2976 48.7815 -54.8037 PRESSAVG: 96040 7.73491 165.421 -52.136 143.7 -18.8823 82.59 -138.941 48.5495 18.7818 GPRESSAVG: 96040 10.6943 158.286 -37.2038 154.555 -21.5112 75.2129 -139.726 52.1652 19.1248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96040 CPU: 252.608, 0.00255896/step Wall: 252.608, 0.00255897/step, 0.000398061 hours remaining, 208.242188 MB of memory in use. ENERGY: 96040 473.3302 1418.6731 1722.7552 84.4361 -238146.5804 23717.8083 89.7068 0.0000 24573.3009 -186066.5698 213.1124 -210639.8707 -185991.9881 214.1065 -47.4998 -3.4118 534349.2521 2.5448 2.7693 PRESSURE: 96080 4.06055 120.677 -26.2508 101.717 -384.506 1.14021 -44.4615 -27.64 -147.239 GPRESSURE: 96080 59.6313 178.627 -45.4879 50.8621 -348.16 60.4261 2.05298 -39.3038 -131.446 PRESSAVG: 96080 143.332 94.5537 29.6603 72.938 -108.445 19.7231 -25.1359 -15.6529 -16.0752 GPRESSAVG: 96080 139.71 98.3468 25.78 69.3242 -102.973 29.5633 -24.0761 -22.5941 -19.4867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96080 CPU: 252.71, 0.00253291/step Wall: 252.71, 0.00253291/step, 0.000365865 hours remaining, 208.242188 MB of memory in use. ENERGY: 96080 447.7786 1412.6227 1732.0076 83.4231 -238162.5679 23644.5869 87.5544 0.0000 24708.4264 -186046.1682 214.2843 -210754.5946 -185978.7233 214.4940 -175.8948 -139.9913 534419.3565 6.2709 5.7500 PRESSURE: 96120 -126.381 -35.7961 -141.013 -54.8237 -190.947 143.789 -111.082 152.501 -73.7127 GPRESSURE: 96120 -54.4984 -26.5396 -133.385 -34.0641 -152.401 129.626 -107.508 91.5927 -72.3854 PRESSAVG: 96120 37.714 88.0118 -40.5104 59.4229 -175.884 -27.8382 -35.4414 -34.1697 107.095 GPRESSAVG: 96120 41.8608 84.3205 -38.8285 58.0518 -184.632 -29.2556 -41.2468 -30.7851 110.665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96120 CPU: 252.812, 0.00255039/step Wall: 252.812, 0.00255039/step, 0.000340052 hours remaining, 208.242188 MB of memory in use. ENERGY: 96120 476.8405 1377.0899 1725.5802 79.0291 -238467.7891 23796.2877 85.3814 0.0000 24961.1843 -185966.3961 216.4763 -210927.5804 -185889.8253 215.4803 -130.3467 -93.0950 534828.8278 -10.3584 -10.7021 LDB: ============= START OF LOAD BALANCING ============== 256.364 LDB: ============== END OF LOAD BALANCING =============== 256.365 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 256.366 PRESSURE: 96160 -61.0089 130.808 14.0967 115.681 85.5319 -12.3494 63.8677 20.9405 26.979 GPRESSURE: 96160 14.0884 160.636 -22.8338 136.621 125.113 -10.3807 88.2857 -9.51642 30.1552 PRESSAVG: 96160 -11.3865 61.3847 -45.4122 50.9729 3.33951 -20.5435 4.09414 -0.704884 21.7709 GPRESSAVG: 96160 -13.3737 69.287 -53.5188 46.8272 5.7764 -26.621 8.043 -1.74311 21.8385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96160 CPU: 252.916, 0.00259856/step Wall: 252.916, 0.00259856/step, 0.000317602 hours remaining, 207.289062 MB of memory in use. ENERGY: 96160 463.4962 1432.1197 1699.2867 72.4975 -238191.2150 23837.1557 86.2400 0.0000 24624.3918 -185976.0275 213.5555 -210600.4193 -185904.1151 214.6004 17.1673 56.4521 534190.5790 4.5746 4.7471 PRESSURE: 96200 76.8492 22.8349 -0.677038 -4.4137 -158.879 -48.7103 32.4664 1.98755 29.9421 GPRESSURE: 96200 127.081 15.55 44.3454 26.764 -112.727 14.8525 63.8082 -45.4813 50.327 PRESSAVG: 96200 39.5799 63.0278 -53.3881 33.5653 -113.432 -24.2222 -8.27337 27.5366 142.287 GPRESSAVG: 96200 33.4006 55.9324 -46.1006 40.8284 -111.439 -28.8104 -6.14456 39.0331 147.063 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96200 CPU: 253.018, 0.00256298/step Wall: 253.018, 0.00256298/step, 0.000284775 hours remaining, 207.289062 MB of memory in use. ENERGY: 96200 455.4655 1402.7824 1738.8142 73.1921 -238344.4532 23702.1669 92.7062 0.0000 24990.9737 -185888.3522 216.7347 -210879.3259 -185818.6957 214.9254 -17.3626 21.5601 533521.1839 22.8114 23.0081 LDB: ============= START OF LOAD BALANCING ============== 256.623 LDB: Largest compute 5788 load 0.017899 is 15.1% of average load 0.118777 LDB: Average compute 0.001329 is 1.1% of average load 0.118777 LDB: TIME 256.626 LOAD: AVG 0.118777 MAX 0.164485 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.289 MB LDB: TIME 256.626 LOAD: AVG 0.118777 MAX 0.164485 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.293 MB LDB: TIME 256.626 LOAD: AVG 0.118777 MAX 0.164485 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 256.628 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 256.633 PRESSURE: 96240 -26.4099 49.3821 -74.9418 36.427 -204.331 74.7224 -187.69 120.036 27.9413 GPRESSURE: 96240 35.4263 126.728 -67.7456 56.6909 -180.706 93.659 -245.148 57.1236 65.4866 PRESSAVG: 96240 110.256 32.8823 -68.3457 24.4223 -122.403 52.5472 -110.482 102.726 62.8877 GPRESSAVG: 96240 113.773 37.0247 -64.2001 12.8931 -123.658 56.8466 -108.917 91.5485 61.372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96240 CPU: 253.131, 0.00282631/step Wall: 253.131, 0.00282631/step, 0.000282631 hours remaining, 210.308594 MB of memory in use. ENERGY: 96240 442.6166 1403.1996 1720.4402 71.4798 -238170.3625 23727.7873 88.0486 0.0000 24797.4764 -185919.3140 215.0566 -210716.7904 -185845.8806 215.1991 -67.5999 -26.5976 534547.3341 16.9135 17.1625 PRESSURE: 96280 38.0009 -126.321 65.7278 -123.37 30.2056 -128.169 -93.4073 -109.622 155.451 GPRESSURE: 96280 113.686 -161.216 35.3818 -86.4435 25.4198 -79.9993 -130.764 -176.999 190.786 PRESSAVG: 96280 -33.3421 -38.0651 12.3383 -50.5896 -11.2785 34.7968 -131.025 69.9666 66.4666 GPRESSAVG: 96280 -37.4921 -41.8444 1.29701 -38.7018 -8.23456 37.3825 -132.147 73.483 66.9442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96280 CPU: 253.233, 0.00255243/step Wall: 253.233, 0.00255243/step, 0.000226882 hours remaining, 210.378906 MB of memory in use. ENERGY: 96280 438.4641 1429.3309 1716.1392 72.5819 -238355.8348 23890.6578 94.2350 0.0000 24774.9984 -185939.4274 214.8616 -210714.4258 -185870.0506 215.3987 74.5524 109.9641 534053.7299 7.2820 7.0725 PRESSURE: 96320 -211.614 -16.8326 2.4263 -47.9019 -136.206 20.4063 -16.1155 25.1233 45.7628 GPRESSURE: 96320 -173.828 6.42253 -22.3093 -26.3272 -140.666 61.9869 -20.4842 12.6689 138.929 PRESSAVG: 96320 63.4714 -2.85003 -6.1677 -10.5473 -152.319 5.94375 -97.2578 18.1216 59.9519 GPRESSAVG: 96320 66.7507 2.3226 -1.0596 -19.0225 -156.967 -1.52263 -94.553 17.6938 61.6964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96320 CPU: 253.335, 0.00254839/step Wall: 253.335, 0.00254839/step, 0.000198208 hours remaining, 210.378906 MB of memory in use. ENERGY: 96320 465.9159 1423.4607 1713.9411 72.6240 -238263.2571 23712.4013 90.3618 0.0000 24900.6437 -185883.9084 215.9513 -210784.5521 -185811.5263 215.2847 -100.6855 -58.5218 534247.0511 -9.6318 -9.5067 PRESSURE: 96360 -285.206 128.463 -28.5652 137.114 -211.978 64.4921 4.09112 51.0728 -241.966 GPRESSURE: 96360 -245.91 75.1722 -42.5253 148.232 -184.012 40.8317 46.2198 128.918 -211.568 PRESSAVG: 96360 -21.9941 -2.39394 19.0327 -19.6079 -11.7194 79.2527 32.5569 64.7321 -39.8572 GPRESSAVG: 96360 -27.2717 -11.1597 17.6255 -10.7133 -8.04479 88.4048 30.5559 66.2128 -40.3651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96360 CPU: 253.438, 0.00256675/step Wall: 253.438, 0.00256676/step, 0.000171117 hours remaining, 210.378906 MB of memory in use. ENERGY: 96360 472.8084 1400.9554 1722.3923 77.4886 -237678.7792 23411.3677 86.7891 0.0000 24712.1994 -185794.7783 214.3170 -210506.9777 -185718.6710 215.2692 -246.3833 -213.8299 535074.8191 -24.5235 -25.2272 PRESSURE: 96400 -6.23772 -107.565 233.451 -3.86606 -162.933 -109.674 247.761 -65.1059 -155.597 GPRESSURE: 96400 15.7109 -88.7809 254.117 55.1605 -116.067 -175.921 229.725 -72.9092 -108.134 PRESSAVG: 96400 77.9337 -5.51643 18.9716 41.9939 20.1263 39.2748 44.811 54.1769 20.4606 GPRESSAVG: 96400 81.1855 7.18344 21.3117 32.7871 20.3902 34.609 43.2324 54.2328 17.5882 TIMING: 96400 CPU: 253.54, 0.00256034/step Wall: 253.54, 0.00256034/step, 0.000142241 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: 96400 493.5332 1415.3639 1723.0205 68.6955 -237853.8432 23638.7824 89.1489 0.0000 24713.7796 -185711.5191 214.3307 -210425.2988 -185640.5038 215.1124 -108.2562 -69.4967 533990.5650 39.5069 39.7213 PRESSURE: 96440 178.237 204.433 65.3412 326.442 -5.51786 7.73717 -6.95425 86.4745 143.558 GPRESSURE: 96440 194.813 184.293 85.7085 359.391 59.5504 -30.6251 -51.565 69.5442 173.17 PRESSAVG: 96440 92.1221 85.0534 60.2481 209.869 -108.202 -1.99931 25.4518 62.607 64.147 GPRESSAVG: 96440 97.131 81.0011 51.2656 220.668 -108.753 -3.75473 34.0141 54.1057 59.769 TIMING: 96440 CPU: 253.642, 0.00255052/step Wall: 253.642, 0.00255052/step, 0.000113356 hours remaining, 210.378906 MB of memory in use. ENERGY: 96440 462.9221 1412.8880 1710.3739 86.4023 -238191.9493 23879.6805 93.0714 0.0000 24860.1069 -185686.5042 215.5997 -210546.6111 -185614.2733 215.6345 105.4258 142.5111 533393.3991 16.0223 16.0491 PRESSURE: 96480 77.3331 -72.1152 196.599 37.5144 94.371 -54.6662 78.1111 25.4588 -39.5361 GPRESSURE: 96480 105.685 -107.094 217.117 -24.7938 136.149 -53.1008 39.6134 40.9256 -1.4934 PRESSAVG: 96480 74.1844 70.9965 105.258 196.554 -52.6338 -24.162 10.2052 62.4119 -12.6721 GPRESSAVG: 96480 71.6845 69.159 110.368 184.741 -52.6689 -23.6081 5.25615 76.6445 -10.0559 TIMING: 96480 CPU: 253.744, 0.00254893/step Wall: 253.744, 0.00254893/step, 8.49643e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 96480 470.1099 1395.2778 1717.2319 81.8655 -238164.1519 23842.6219 97.0988 0.0000 24902.0706 -185657.8755 215.9637 -210559.9461 -185585.9902 215.7820 44.0560 80.1136 534498.9574 2.9595 2.9865 PRESSURE: 96520 -249.125 -73.3707 -31.0843 -9.89595 -170.473 -43.7311 -93.8237 12.3503 149.54 GPRESSURE: 96520 -174.145 -107.177 -102.039 16.9583 -165.594 -114.183 -60.0449 61.2423 183.514 PRESSAVG: 96520 -127.519 -13.0877 123.644 73.5621 3.18584 -37.2143 19.4845 20.7777 126.106 GPRESSAVG: 96520 -125.124 -20.2401 123.249 73.9925 2.27667 -43.5491 15.7293 12.15 124.601 TIMING: 96520 CPU: 253.846, 0.00254127/step Wall: 253.846, 0.00254127/step, 5.64726e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 96520 468.6825 1384.6143 1718.5767 68.5721 -237878.0040 23517.3186 92.5301 0.0000 25005.4361 -185622.2735 216.8601 -210627.7096 -185548.1178 216.0404 -90.0195 -52.0752 534322.8466 0.5909 0.5843 PRESSURE: 96560 150.189 164.335 40.554 170.96 -82.052 -95.1167 33.4702 -54.9662 -135.565 GPRESSURE: 96560 120.947 159.771 121.063 202.336 -17.4085 -78.25 -35.6001 4.24714 -53.926 PRESSAVG: 96560 -71.2126 92.5504 -15.2744 134.334 -68.4562 -80.2787 -44.5263 -22.0024 152.715 GPRESSAVG: 96560 -73.4038 95.5834 -7.56635 144.388 -68.4588 -71.884 -46.2506 -21.7334 154.427 TIMING: 96560 CPU: 253.948, 0.00254377/step Wall: 253.948, 0.00254378/step, 2.82642e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 96560 470.1430 1368.0524 1736.0787 74.5937 -238154.5738 23993.9545 85.8760 0.0000 24862.7017 -185563.1738 215.6222 -210425.8755 -185496.2651 216.0431 -22.4759 16.5375 533840.9814 4.3485 4.1882 PRESSURE: 96600 -87.7276 74.5528 136.481 40.7746 81.461 -29.366 145.96 -39.1264 -77.3899 GPRESSURE: 96600 -96.6906 111.954 182.816 46.901 94.8993 -91.4518 149.433 -92.9649 22.3994 PRESSAVG: 96600 -102.255 89.6869 61.0416 74.5257 -36.3618 -34.3896 61.4985 -18.5191 14.6759 GPRESSAVG: 96600 -104.468 90.1775 63.3637 68.9418 -32.4857 -33.8537 71.6471 -15.7807 11.7828 TIMING: 96600 CPU: 254.049, 0.00254076/step Wall: 254.049, 0.00254076/step, 0 hours remaining, 210.378906 MB of memory in use. ENERGY: 96600 454.7713 1459.8170 1710.9026 69.0700 -237949.4000 23693.7925 86.7044 0.0000 24944.1839 -185530.1585 216.3289 -210474.3423 -185457.9834 215.3781 -27.8855 6.8694 534004.1354 -41.3137 -41.7237 TCL: Setting parameter langevintemp to 220 TCL: Setting parameter langevinpistontemp to 220 TCL: Running for 600 steps PRESSURE: 96600 -87.0141 78.7415 135.333 44.9633 80.0143 -25.5681 144.812 -35.3281 -77.9566 GPRESSURE: 96600 -96.5517 112.169 183.069 47.1159 93.792 -91.0289 149.686 -92.5417 22.7866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 96600 454.7713 1459.8170 1710.9026 69.0700 -237949.3997 23693.7925 86.7044 0.0000 24943.4338 -185530.9081 216.3224 -210474.3419 -185458.3346 216.3224 -28.3188 6.6756 534004.1354 -28.3188 6.6756 PRESSURE: 96640 301.433 24.1858 -31.7388 -29.0209 428.869 130.636 -49.0395 85.3616 268.776 GPRESSURE: 96640 316.324 68.6301 -56.7241 9.38969 478.655 218.232 53.7729 28.7944 322.875 PRESSAVG: 96640 41.5068 69.8417 6.48112 17.5461 31.2606 32.1126 7.13795 9.9398 -66.6866 GPRESSAVG: 96640 48.019 66.9777 2.54524 16.5111 22.3633 22.4081 4.24875 11.883 -62.753 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96640 CPU: 254.157, 0.00255677/step Wall: 254.157, 0.00255677/step, 0.00039772 hours remaining, 210.378906 MB of memory in use. ENERGY: 96640 455.5110 1417.9155 1706.8161 76.6289 -238286.3706 24146.0611 83.7661 0.0000 24875.8628 -185523.8090 215.7364 -210399.6718 -185452.8988 216.6330 333.0259 372.6180 532937.8997 2.0270 2.5431 PRESSURE: 96680 112.227 -9.94859 138.555 -40.2391 112.781 191.55 64.244 148.048 -215.464 GPRESSURE: 96680 159.792 16.3159 107.716 -26.9385 151.272 94.4717 93.9252 147.082 -202.519 PRESSAVG: 96680 25.3787 -0.163354 36.161 -30.3261 56.366 56.3124 1.98185 18.3836 -54.9389 GPRESSAVG: 96680 23.6175 8.32259 30.3481 -33.3534 61.6399 61.0587 -1.13376 21.0963 -58.3681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96680 CPU: 254.26, 0.00255651/step Wall: 254.26, 0.0025565/step, 0.000369273 hours remaining, 210.378906 MB of memory in use. ENERGY: 96680 447.6146 1385.4637 1728.0761 77.0866 -237825.6208 23648.3691 84.5697 0.0000 24900.8937 -185553.5472 215.9535 -210454.4410 -185477.3858 215.9488 3.1812 36.1815 533312.4076 8.9353 8.9631 PRESSURE: 96720 15.7807 46.9835 -30.8316 80.8682 297.805 74.227 -107.047 55.8029 -15.5402 GPRESSURE: 96720 102.578 62.7831 -41.8292 94.3699 317.537 119.604 -89.8094 -4.15262 -1.23703 PRESSAVG: 96720 101.45 61.1292 16.2576 48.7545 49.1045 112.139 -79.6123 69.0773 -199.299 GPRESSAVG: 96720 99.112 58.8905 15.9777 48.7522 47.0165 111.266 -81.2744 62.2397 -194.172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96720 CPU: 254.361, 0.00253781/step Wall: 254.361, 0.00253781/step, 0.000338375 hours remaining, 210.378906 MB of memory in use. ENERGY: 96720 476.8842 1425.5960 1719.6684 72.4857 -237925.0382 23836.9695 86.7583 0.0000 24835.5402 -185471.1359 215.3867 -210306.6761 -185395.3882 215.5613 99.3485 139.6259 533614.2246 -16.2480 -16.0147 PRESSURE: 96760 181.544 66.1712 118.9 133.013 161.888 169.228 126.19 147.976 79.8181 GPRESSURE: 96760 216.901 69.2893 125.956 226.934 212.322 185.089 109.211 178.869 111.033 PRESSAVG: 96760 -52.963 29.0675 142.392 85.803 146.418 147.182 111.77 125.443 -40.8558 GPRESSAVG: 96760 -52.2998 30.1605 146.599 90.7988 147.241 163.77 107.873 115.007 -42.1268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96760 CPU: 254.463, 0.00255287/step Wall: 254.463, 0.00255287/step, 0.000312018 hours remaining, 210.378906 MB of memory in use. ENERGY: 96760 461.6769 1384.2086 1741.1981 81.1915 -237851.2496 23815.2084 83.9145 0.0000 24848.7968 -185435.0548 215.5017 -210283.8516 -185370.0678 215.6584 141.0833 180.0853 533896.6847 17.5332 17.6048 PRESSURE: 96800 -253.165 67.9722 107.159 71.5313 26.0762 -26.7971 175.387 -31.1402 -145.977 GPRESSURE: 96800 -203.483 112.505 194.044 103.747 17.6873 -55.7942 239.814 23.7833 -78.4946 PRESSAVG: 96800 41.8633 144.708 24.0178 193.742 -28.5074 124.619 64.5548 115.087 -97.1058 GPRESSAVG: 96800 45.0914 147.452 19.0754 187.839 -30.2093 125.2 77.6745 118.776 -98.8001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96800 CPU: 254.565, 0.00254334/step Wall: 254.565, 0.00254334/step, 0.000282594 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: 96800 469.0181 1452.8507 1722.9737 68.6275 -237687.6311 23494.4338 81.4501 0.0000 25010.6229 -185387.6542 216.9051 -210398.2772 -185312.8085 215.7702 -124.3554 -88.0969 534756.9213 -27.9167 -27.9727 PRESSURE: 96840 138.085 -85.8097 136.017 -101.426 294.933 121.006 202.099 80.8271 -73.957 GPRESSURE: 96840 170.032 -53.3681 95.2836 -59.6857 326.929 184.521 170.26 32.541 -26.939 PRESSAVG: 96840 -84.826 17.4529 68.2376 9.50741 185.578 32.0523 133.701 17.1844 -38.2632 GPRESSAVG: 96840 -82.879 7.66315 72.9371 11.8614 183.172 21.9884 127.825 28.4974 -39.4454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96840 CPU: 254.667, 0.00255447/step Wall: 254.667, 0.00255447/step, 0.000255447 hours remaining, 210.378906 MB of memory in use. ENERGY: 96840 453.0720 1411.2836 1715.5998 75.3481 -237926.4171 23784.8254 85.0104 0.0000 25034.7699 -185366.5078 217.1145 -210401.2777 -185295.2826 216.2600 119.6867 156.6741 534236.1306 20.8295 20.2825 PRESSURE: 96880 -13.3578 4.92632 -61.7386 -13.1778 -51.9679 124.727 -30.7748 65.2372 -123.942 GPRESSURE: 96880 17.6432 -48.0153 -32.2632 48.1369 2.97329 100.376 -23.4957 62.0023 -102.394 PRESSAVG: 96880 -113.638 41.4409 15.8071 25.8836 113.276 72.2286 72.3026 10.3317 -101.141 GPRESSAVG: 96880 -120.579 41.0629 17.916 26.982 114.506 70.9301 67.8108 8.23154 -95.1834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96880 CPU: 254.769, 0.00254383/step Wall: 254.769, 0.00254383/step, 0.000226118 hours remaining, 210.378906 MB of memory in use. ENERGY: 96880 454.2695 1434.0518 1726.2577 74.8915 -237648.7752 23568.0203 82.2400 0.0000 24997.4326 -185311.6118 216.7907 -210309.0444 -185235.5877 216.6594 -63.0894 -27.2591 534664.6659 -33.8346 -33.7521 PRESSURE: 96920 -193.096 6.13958 85.0554 -41.2586 -19.6899 89.1946 124.512 41.4853 -164 GPRESSURE: 96920 -173.344 -31.1581 88.3669 62.5523 39.932 117.903 84.905 90.6698 -135.295 PRESSAVG: 96920 112.408 -49.1773 -28.0717 -86.9262 -12.9662 146.877 -4.60515 94.1698 -25.5972 GPRESSAVG: 96920 118.201 -56.3595 -34.6992 -82.7181 -14.903 152.866 1.27151 91.0393 -29.7034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96920 CPU: 254.872, 0.00256782/step Wall: 254.872, 0.00256782/step, 0.000199719 hours remaining, 210.378906 MB of memory in use. ENERGY: 96920 480.7219 1432.9146 1721.7388 74.6658 -237385.0298 23453.3015 83.7312 0.0000 24862.6732 -185275.2827 215.6220 -210137.9559 -185204.2886 216.4272 -125.5952 -89.5693 535288.8673 24.6148 24.5316 PRESSURE: 96960 -200.565 123.261 -7.11367 147.428 -97.6006 64.5917 32.1592 37.8275 -73.9527 GPRESSURE: 96960 -168.863 85.5003 66.1584 156.079 -88.3023 54.3405 -64.6688 42.7409 -8.64988 PRESSAVG: 96960 33.7565 111.127 24.571 96.3063 -55.0043 151.617 78.701 113.826 -59.6962 GPRESSAVG: 96960 33.042 113.323 28.1897 93.1982 -50.9821 150.928 71.756 111.242 -61.7395 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96960 CPU: 254.974, 0.0025552/step Wall: 254.974, 0.0025552/step, 0.000170347 hours remaining, 210.378906 MB of memory in use. ENERGY: 96960 480.7662 1454.0707 1718.7157 80.8877 -237513.4534 23526.0063 86.2230 0.0000 24931.8001 -185234.9837 216.2215 -210166.7838 -185166.0134 216.5569 -124.0396 -88.6052 535071.5708 -26.9813 -26.5599 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97000 -277.342 -22.8968 9.993 21.3226 -130.337 132.048 38.2466 99.4633 52.9088 GPRESSURE: 97000 -246.91 -55.6388 35.1097 81.8896 -72.0454 88.2271 -71.3355 97.922 69.6434 PRESSAVG: 97000 -43.077 85.173 101.387 142.153 38.8408 63.2056 134.067 30.2435 -23.4491 GPRESSAVG: 97000 -44.3671 94.2047 101.895 143.321 41.0082 56.5001 134.888 34.3461 -26.1092 TIMING: 97000 CPU: 255.108, 0.00334702/step Wall: 255.108, 0.00334702/step, 0.000185946 hours remaining, 210.378906 MB of memory in use. ENERGY: 97000 475.9047 1376.8171 1741.9831 77.8756 -237803.2192 23676.0567 87.2670 0.0000 25129.3062 -185238.0089 217.9344 -210367.3151 -185164.9462 217.4337 -118.2567 -83.1039 534755.2622 -9.2284 -9.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 PRESSURE: 97040 50.2156 113.612 -13.2488 55.9787 152.939 159.453 -19.3647 106.656 -106.246 GPRESSURE: 97040 58.3195 97.3427 -31.054 84.8093 191.496 202.04 -74.7818 85.3256 -50.0584 PRESSAVG: 97040 -113.175 96.1905 37.8935 93.0801 13.2412 86.5286 35.5184 46.2536 64.6197 GPRESSAVG: 97040 -111.712 101.684 41.1512 88.6099 11.1356 86.4465 32.2986 40.3053 64.3744 TIMING: 97040 CPU: 255.212, 0.002606/step Wall: 255.212, 0.002606/step, 0.000115822 hours remaining, 210.378906 MB of memory in use. ENERGY: 97040 471.6550 1410.7351 1721.6436 72.3232 -237791.1777 23683.3436 89.9851 0.0000 25117.3520 -185224.1401 217.8307 -210341.4921 -185151.8245 217.7843 32.3029 66.5856 534606.9609 -11.7715 -12.0674 PRESSURE: 97080 324.315 -65.6914 33.6371 -161.37 53.1256 217.069 102.259 174.702 -104.401 GPRESSURE: 97080 337.547 -79.6321 36.7655 -156.654 67.6686 210.025 104.222 174.409 -31.7882 PRESSAVG: 97080 -9.14444 88.9899 -16.1676 -12.4159 204.006 92.4356 16.0791 44.1679 -112.756 GPRESSAVG: 97080 -9.97217 80.6574 -26.835 -6.51936 206.845 95.7456 21.4808 51.2615 -115.22 TIMING: 97080 CPU: 255.314, 0.00254841/step Wall: 255.314, 0.00254841/step, 8.49469e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 97080 483.0692 1405.0184 1720.9605 79.9467 -237780.5889 23786.9085 89.7479 0.0000 25065.5050 -185149.4326 217.3811 -210214.9377 -185075.7286 217.0892 91.0131 124.4758 533848.8386 27.3685 27.2178 PRESSURE: 97120 -99.4893 156.302 146.204 65.2366 57.6992 148.038 168.245 78.7063 -115.562 GPRESSURE: 97120 -72.8598 126.29 184.629 131.223 107.284 197.44 100.508 88.1223 -79.5607 PRESSAVG: 97120 0.925434 41.4152 80.814 -50.4471 60.8831 129.575 129.547 79.2654 -79.1377 GPRESSAVG: 97120 6.96254 35.23 80.4888 -54.4376 55.3782 128.516 128.386 78.6168 -79.9217 TIMING: 97120 CPU: 255.416, 0.0025483/step Wall: 255.416, 0.00254829/step, 5.66288e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 97120 478.5278 1413.6128 1732.3442 80.9583 -237567.8216 23553.4439 91.6972 0.0000 25158.3871 -185058.8504 218.1866 -210217.2375 -184984.4165 217.2352 -52.4508 -15.0454 534115.4855 -5.7764 -5.8603 PRESSURE: 97160 -283.558 -153.94 -4.92542 -197.857 -82.1414 17.1842 48.7477 -38.9001 -32.9237 GPRESSURE: 97160 -224.989 -203.39 43.9781 -103.263 -62.6119 47.5095 76.5856 -23.6676 -10.5339 PRESSAVG: 97160 40.0252 66.1651 30.9573 -4.58337 119.026 186.175 60.4726 126.015 -97.9332 GPRESSAVG: 97160 35.7527 74.3408 44.7017 -0.851812 120.927 176.932 51.4955 128.801 -95.8481 TIMING: 97160 CPU: 255.518, 0.002555/step Wall: 255.518, 0.002555/step, 2.83889e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 97160 492.5772 1394.5084 1729.5231 79.9830 -237255.8577 23332.6650 89.5720 0.0000 25095.0687 -185041.9602 217.6374 -210137.0290 -184968.4812 217.7602 -132.8742 -99.3781 533855.7032 20.3727 20.2771 PRESSURE: 97200 -142.036 26.8385 94.4386 95.3008 277.585 12.1542 201.567 -8.69628 44.6867 GPRESSURE: 97200 -84.4377 52.5319 151.422 118.908 311.128 -33.4168 194.458 -33.9674 44.3294 PRESSAVG: 97200 -150.029 -87.1607 23.3083 -63.8819 138.634 73.0663 113.232 30.3074 -40.939 GPRESSAVG: 97200 -153.323 -91.7309 20.3816 -70.8228 138.898 83.0235 111.735 24.5537 -37.8595 TIMING: 97200 CPU: 255.62, 0.00254061/step Wall: 255.62, 0.00254061/step, 0 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: 97200 465.7264 1415.7898 1725.6489 81.1007 -237384.6022 23622.1792 92.9815 0.0000 24937.9191 -185043.2566 216.2746 -209981.1758 -184971.2754 217.6988 60.0786 90.3397 533672.9331 -17.4446 -17.4280 TCL: Setting parameter langevintemp to 221 TCL: Setting parameter langevinpistontemp to 221 TCL: Running for 600 steps PRESSURE: 97200 -145.56 26.3869 96.812 94.8491 275.867 13.6235 203.94 -7.22716 44.2066 GPRESSURE: 97200 -84.2589 52.3725 152.067 118.749 311.044 -33.1011 195.103 -33.6519 44.4014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97200 465.7264 1415.7898 1725.6489 81.1007 -237384.6028 23622.1792 92.9815 0.0000 24937.1659 -185044.0104 216.2680 -209981.1763 -184974.1253 216.2680 58.1711 90.3956 533672.9331 58.1711 90.3956 PRESSURE: 97240 -202.987 -49.9822 -97.3521 21.152 -218.077 84.4449 -77.3083 103.02 -198.438 GPRESSURE: 97240 -172.877 -83.2522 -87.9246 73.6424 -143.758 81.7576 -1.30673 60.6771 -197.972 PRESSAVG: 97240 78.0927 63.1772 0.477379 138.934 9.9977 32.01 64.0926 33.3721 -19.5368 GPRESSAVG: 97240 81.0259 60.6911 6.16583 145.3 10.4441 30.3328 72.9288 35.4717 -23.0391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97240 CPU: 255.728, 0.00256298/step Wall: 255.728, 0.00256298/step, 0.000398686 hours remaining, 210.378906 MB of memory in use. ENERGY: 97240 476.9668 1428.0471 1731.2328 77.5688 -237087.2021 23213.6830 83.0533 0.0000 25003.4180 -185073.2324 216.8426 -210076.6504 -185003.6134 217.0489 -206.5006 -171.5358 534508.3102 22.8512 22.8103 PRESSURE: 97280 -163.949 -5.51352 -89.475 32.7002 -29.6409 21.9349 -156.937 86.0362 -281.656 GPRESSURE: 97280 -79.7694 1.23991 -124.175 5.53249 -6.40935 -33.7379 -87.5361 146.096 -265.12 PRESSAVG: 97280 -89.8917 -49.0016 48.6345 12.3668 84.9395 84.4756 27.7435 126.956 -126.183 GPRESSAVG: 97280 -86.2465 -41.4422 35.0427 4.18273 81.3512 81.4456 35.3182 135.356 -126.987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97280 CPU: 255.831, 0.00258035/step Wall: 255.831, 0.00258035/step, 0.000372717 hours remaining, 210.378906 MB of memory in use. ENERGY: 97280 483.6611 1407.1432 1733.1030 83.1725 -237755.8161 23627.9370 88.2937 0.0000 25199.8733 -185132.6323 218.5464 -210332.5056 -185059.2184 217.0725 -158.4151 -117.0996 534649.6786 -43.7117 -43.9608 PRESSURE: 97320 -43.0169 39.2581 72.166 95.7948 188.451 -2.16853 -54.0133 78.0111 -55.8979 GPRESSURE: 97320 -48.2735 10.2922 42.9599 126.486 265.315 -117.628 -25.1762 82.3286 -19.8392 PRESSAVG: 97320 -7.10805 32.0036 -22.0546 72.4352 16.2967 67.5509 -115.276 143.811 75.4712 GPRESSAVG: 97320 -11.765 29.4156 -14.8349 75.737 22.9532 72.1271 -119.336 135.926 72.9196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97320 CPU: 255.934, 0.00256824/step Wall: 255.934, 0.00256824/step, 0.000342432 hours remaining, 210.378906 MB of memory in use. ENERGY: 97320 463.2603 1386.3608 1730.0223 71.2931 -237492.9962 23658.1525 87.5321 0.0000 24954.0029 -185142.3722 216.4141 -210096.3751 -185074.9183 217.7966 29.8453 65.7340 534460.0793 28.2200 28.0359 PRESSURE: 97360 -141.486 -70.8637 47.4523 26.7057 -85.2023 68.0944 -91.5027 108.883 -98.347 GPRESSURE: 97360 -56.3652 -25.1653 63.7081 24.0774 -88.1868 1.38882 -173.752 137.8 -57.4482 PRESSAVG: 97360 -34.1832 -52.9144 35.7108 29.8757 32.2376 -42.0278 -106.026 18.0123 -7.25029 GPRESSAVG: 97360 -34.5459 -44.2598 37.4674 27.169 34.8674 -44.1474 -116.548 23.1117 -8.83257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97360 CPU: 256.037, 0.00257065/step Wall: 256.037, 0.00257065/step, 0.000314191 hours remaining, 210.378906 MB of memory in use. ENERGY: 97360 482.0675 1378.5917 1748.6781 72.0009 -237358.6163 23559.0290 87.0654 0.0000 24925.1899 -185105.9937 216.1642 -210031.1836 -185031.7999 216.7029 -108.3452 -67.3334 534625.4895 -3.0653 -2.8370 PRESSURE: 97400 -14.4842 -40.9938 -24.9387 15.9893 -199.068 17.7192 -53.239 14.551 92.6184 GPRESSURE: 97400 15.3007 -128.542 20.8818 82.6582 -144.887 24.7313 -19.8901 77.7289 108.499 PRESSAVG: 97400 -29.3253 -0.159247 113.664 88.7656 -39.3922 -25.1267 25.2038 -6.2003 56.6858 GPRESSAVG: 97400 -31.3258 -13.6844 114.547 88.6257 -40.7388 -31.5506 35.1044 -1.55712 59.4029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97400 CPU: 256.14, 0.00257242/step Wall: 256.14, 0.00257242/step, 0.000285824 hours remaining, 210.378906 MB of memory in use. ENERGY: 97400 485.7127 1391.8597 1749.9174 78.1721 -237471.7808 23610.8181 87.0904 0.0000 25023.1545 -185045.0560 217.0138 -210068.2105 -184971.6742 216.4758 -40.3113 -7.0292 534839.4289 -4.0106 -4.2206 PRESSURE: 97440 -149.885 -201.944 145.474 -187.319 -62.4621 38.2152 216.273 37.9594 -127.549 GPRESSURE: 97440 -130.881 -222.948 128.432 -207.349 -40.8412 60.5613 177.664 50.9269 -61.598 PRESSAVG: 97440 98.901 -58.3128 -40.561 -25.3118 -123.838 115.092 -16.3791 100.529 128.662 GPRESSAVG: 97440 98.6226 -58.4915 -48.0442 -21.621 -129.311 124.082 -14.8842 92.9519 132.886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97440 CPU: 256.242, 0.00255818/step Wall: 256.242, 0.00255818/step, 0.000255818 hours remaining, 210.378906 MB of memory in use. ENERGY: 97440 458.3095 1415.6976 1726.1274 72.5235 -237318.7544 23493.4351 95.4115 0.0000 25012.8450 -185044.4048 216.9244 -210057.2498 -184979.6343 217.4934 -113.2986 -77.7734 534604.9095 34.5751 34.0659 PRESSURE: 97480 -19.9487 -101.551 -2.17489 -76.2138 -267.057 94.3038 77.251 159.439 14.9405 GPRESSURE: 97480 4.01709 -100.63 1.61563 -162.738 -220.532 108.426 67.5023 153.665 50.6554 PRESSAVG: 97480 -11.7652 -4.01113 41.4 13.2233 -82.5285 88.1173 130.609 126.437 52.1341 GPRESSAVG: 97480 -10.8597 -2.0622 43.3978 9.88516 -80.6743 92.8829 130.377 116.944 50.3611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97480 CPU: 256.344, 0.00255946/step Wall: 256.344, 0.00255946/step, 0.000227507 hours remaining, 210.378906 MB of memory in use. ENERGY: 97480 478.9258 1456.6441 1735.0216 81.1498 -237126.7544 23280.8479 90.4912 0.0000 24968.5556 -185035.1185 216.5403 -210003.6741 -184958.4422 216.8080 -90.6885 -55.2866 534658.5230 -14.0532 -13.7243 PRESSURE: 97520 28.4039 31.6302 -119.939 1.63783 299.444 10.5057 -122.114 2.32781 88.3509 GPRESSURE: 97520 40.5878 59.2813 -87.5216 -49.7072 324.258 35.3843 -124.509 -12.9445 163.143 PRESSAVG: 97520 5.61095 87.589 -28.0791 86.6522 -25.5342 -0.559182 10.8799 34.4331 1.50023 GPRESSAVG: 97520 10.5692 95.4044 -26.4986 82.8791 -27.7707 2.56806 5.12525 40.8431 -0.0914004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97520 CPU: 256.446, 0.00254538/step Wall: 256.446, 0.00254538/step, 0.000197974 hours remaining, 210.378906 MB of memory in use. ENERGY: 97520 482.4469 1413.8310 1743.6312 72.2608 -237646.6547 23757.8733 92.0399 0.0000 25100.5969 -184983.9747 217.6854 -210084.5715 -184912.7628 217.4606 138.7328 175.9965 533804.2973 -6.1410 -5.7643 PRESSURE: 97560 -309.751 23.569 16.15 -89.4724 -144.478 237.9 19.1561 194.857 -217.75 GPRESSURE: 97560 -278.163 36.6045 -1.97069 -106.831 -129.063 214.385 61.3174 204.33 -167.766 PRESSAVG: 97560 -118.342 -0.788143 25.5886 -77.7721 4.02534 146.732 12.9745 120.011 109.511 GPRESSAVG: 97560 -123.05 1.04715 24.1512 -73.2889 10.2845 137.378 18.7071 112.64 108.299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97560 CPU: 256.548, 0.00254226/step Wall: 256.548, 0.00254226/step, 0.000169484 hours remaining, 210.378906 MB of memory in use. ENERGY: 97560 471.5143 1382.4819 1727.6486 75.5930 -236900.9757 23182.3014 83.2536 0.0000 25011.3767 -184966.8063 216.9116 -209978.1829 -184891.5366 217.4157 -223.9930 -191.6643 534877.6448 -1.6021 -1.4888 PRESSURE: 97600 41.6837 138.699 131.951 2.17132 -5.93449 17.8099 176.972 -36.627 -104.359 GPRESSURE: 97600 75.775 49.7905 129.069 -0.601904 7.53185 -12.6351 197.026 13.3374 -47.112 PRESSAVG: 97600 36.2037 84.4057 59.4691 -53.6678 46.5696 153.576 94.1422 108.358 -78.4184 GPRESSAVG: 97600 37.8657 80.6765 60.4677 -50.8982 42.7462 154.416 87.8025 115.654 -76.8522 TIMING: 97600 CPU: 256.65, 0.00256174/step Wall: 256.65, 0.00256174/step, 0.000142319 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: 97600 471.5904 1390.9131 1724.9455 80.6203 -237373.6494 23575.1690 77.7642 0.0000 25087.0610 -184965.5859 217.5680 -210052.6470 -184894.6060 217.5517 -22.8700 12.0650 534219.6502 1.4517 1.2533 PRESSURE: 97640 -62.53 -57.1292 -23.4909 -84.5105 -182.207 56.7966 -6.7028 -31.4408 -146.967 GPRESSURE: 97640 38.4303 -33.4248 -11.4196 -63.789 -206.383 171.008 -22.6028 -150.928 -131.684 PRESSAVG: 97640 -51.4669 48.7208 8.64782 -28.2397 -41.3007 105.234 51.195 39.542 45.6006 GPRESSAVG: 97640 -51.5537 43.5891 1.66039 -27.9744 -43.8328 106.524 63.038 37.6272 48.314 TIMING: 97640 CPU: 256.752, 0.00255446/step Wall: 256.752, 0.00255446/step, 0.000113531 hours remaining, 210.378906 MB of memory in use. ENERGY: 97640 470.4000 1356.5225 1733.7288 79.6560 -237116.6033 23321.6406 83.1587 0.0000 25209.7225 -184861.7742 218.6318 -210071.4966 -184783.9101 217.7798 -130.5681 -99.8788 534949.1118 -15.7223 -15.6908 PRESSURE: 97680 -112.508 65.5512 212.59 50.0332 3.28983 166.805 176.042 33.3424 -156.337 GPRESSURE: 97680 -110.41 39.9319 176.635 69.7228 21.6814 167.44 140.326 32.4799 -71.6043 PRESSAVG: 97680 101.655 -33.0599 10.4006 -44.2159 -40.9826 162.346 6.12418 37.8945 -74.7578 GPRESSAVG: 97680 103.573 -29.4566 17.4009 -45.9966 -36.9044 160.134 -4.59214 38.1685 -80.8699 TIMING: 97680 CPU: 256.855, 0.00255983/step Wall: 256.855, 0.00255983/step, 8.53277e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 97680 459.8469 1377.0608 1753.3960 76.2874 -237084.2813 23345.3131 89.8212 0.0000 25141.8835 -184840.6724 218.0435 -209982.5559 -184766.6611 217.8736 -88.5186 -53.4445 534660.4948 -4.6951 -4.7339 PRESSURE: 97720 70.8713 27.3847 75.9824 -58.2094 -195.646 77.5494 -1.63121 -28.9768 -44.4946 GPRESSURE: 97720 136.103 51.7393 89.1362 -209.112 -145.739 11.3918 -61.8195 -11.5907 -51.4786 PRESSAVG: 97720 -26.4489 68.8183 62.299 18.2989 24.4691 141.417 -4.70852 16.781 -41.5311 GPRESSAVG: 97720 -23.5244 66.6386 63.4119 20.0116 20.9387 136.55 -7.87799 17.9636 -40.8867 TIMING: 97720 CPU: 256.958, 0.00256539/step Wall: 256.958, 0.00256539/step, 5.70086e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 97720 495.7261 1350.0631 1755.0259 74.8735 -237284.0345 23535.8593 85.0000 0.0000 25147.7595 -184839.7270 218.0944 -209987.4864 -184766.6902 217.6300 -56.4230 -20.3712 534661.5777 -14.5037 -14.4908 PRESSURE: 97760 111.473 -35.7615 44.8232 -119.022 111.472 74.244 -14.5347 97.9963 -60.8519 GPRESSURE: 97760 151.328 -36.923 -32.6949 -90.1829 145.447 -9.5416 11.4013 167.041 -37.8052 PRESSAVG: 97760 41.2453 -2.25885 80.5626 -90.9776 -28.5412 67.1172 8.44402 26.7031 61.6644 GPRESSAVG: 97760 42.6414 0.616643 75.5496 -91.9165 -26.544 61.9862 12.6879 26.6175 58.2377 TIMING: 97760 CPU: 257.06, 0.00255744/step Wall: 257.06, 0.00255744/step, 2.8416e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 97760 462.2416 1400.4698 1724.2429 78.1324 -237074.2150 23467.0635 84.6643 0.0000 25076.0483 -184781.3521 217.4725 -209857.4005 -184706.4562 217.1465 54.0312 86.3232 534876.3476 24.7895 24.7784 PRESSURE: 97800 -215.979 -133.406 -126.093 -146.96 -185.561 42.1346 -88.177 144.601 -138.114 GPRESSURE: 97800 -198.16 -108.592 -76.5593 -194.051 -152.416 -15.9592 -140.333 168.589 -71.81 PRESSAVG: 97800 51.3546 -108.972 -17.3037 -161.654 30.881 -9.24137 -26.3031 57.1462 -138.367 GPRESSAVG: 97800 47.6359 -115.837 -16.8135 -158.485 31.7736 -2.82855 -20.1504 53.236 -134.378 TIMING: 97800 CPU: 257.162, 0.00254299/step Wall: 257.162, 0.00254299/step, 0 hours remaining, 210.378906 MB of memory in use. ENERGY: 97800 478.7556 1396.8884 1730.8669 78.2206 -237124.1577 23330.8493 93.7390 0.0000 25204.0013 -184810.8365 218.5822 -210014.8378 -184733.4599 217.9009 -179.8844 -140.7951 535171.0810 -18.7105 -18.3229 TCL: Setting parameter langevintemp to 222 TCL: Setting parameter langevinpistontemp to 222 TCL: Running for 600 steps PRESSURE: 97800 -210.197 -131.438 -128.758 -144.992 -184.174 42.4529 -90.8416 144.919 -136.209 GPRESSURE: 97800 -197.456 -108.119 -76.5083 -193.578 -151.674 -15.8612 -140.282 168.687 -72.306 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 97800 478.7556 1396.8884 1730.8669 78.2206 -237124.1591 23330.8492 93.7390 0.0000 25203.2422 -184811.5971 218.5756 -210014.8393 -184737.6961 218.5756 -176.8600 -140.4787 535171.0810 -176.8600 -140.4787 PRESSURE: 97840 72.1181 116.223 -106.363 122.608 66.431 -13.5786 -76.6591 57.0826 -53.7267 GPRESSURE: 97840 115.457 134.882 -183.387 139.179 85.3583 22.6919 -7.71564 60.6356 -34.5739 PRESSAVG: 97840 27.4935 -75.9771 -58.5789 -76.3539 -63.1908 -28.598 -23.1698 67.3086 29.8863 GPRESSAVG: 97840 22.635 -69.9777 -63.1271 -77.1948 -62.862 -23.7499 -22.936 62.2659 33.8375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97840 CPU: 257.27, 0.00256545/step Wall: 257.27, 0.00256545/step, 0.00039907 hours remaining, 210.378906 MB of memory in use. ENERGY: 97840 455.6114 1395.5644 1727.5037 78.4419 -237065.2512 23525.7252 88.8320 0.0000 25031.4184 -184762.1542 217.0854 -209793.5726 -184691.8150 217.4430 28.2741 55.4138 535299.3912 -1.9370 -2.1298 PRESSURE: 97880 -26.2924 68.9645 -111.097 72.0827 47.7736 -82.4541 -114.304 -28.0686 -61.8841 GPRESSURE: 97880 15.9818 74.2275 -90.2981 14.5601 72.8952 -81.3501 -129.689 -2.15328 -19.0711 PRESSAVG: 97880 14.9627 -22.2779 9.72549 -14.3483 14.24 19.7273 24.3241 77.8517 -19.2159 GPRESSAVG: 97880 14.4204 -18.9173 19.9226 -16.3234 12.3285 14.656 14.4282 87.1326 -16.6913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97880 CPU: 257.373, 0.00257523/step Wall: 257.373, 0.00257524/step, 0.000371979 hours remaining, 210.378906 MB of memory in use. ENERGY: 97880 467.2064 1393.3855 1750.9670 85.0664 -237094.8196 23395.7533 92.3134 0.0000 25155.3148 -184754.8128 218.1599 -209910.1276 -184682.0671 217.6943 -13.4676 23.2687 534806.5610 3.3289 3.3525 PRESSURE: 97920 -173.043 70.372 91.2976 22.9928 -1.66169 128.228 96.0169 150.246 25.5899 GPRESSURE: 97920 -172.137 124.718 33.7919 3.52797 62.6436 123.064 126.426 130.311 54.4096 PRESSAVG: 97920 27.1106 -47.1758 8.37101 -65.7972 -52.0707 44.8061 3.1324 85.3854 -41.3674 GPRESSAVG: 97920 32.2896 -52.9313 5.00317 -61.6386 -56.7714 48.5281 10.9912 86.3221 -42.2145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97920 CPU: 257.476, 0.0025737/step Wall: 257.476, 0.0025737/step, 0.00034316 hours remaining, 210.378906 MB of memory in use. ENERGY: 97920 474.7171 1393.2087 1736.6244 92.5152 -237059.7962 23462.5555 91.1468 0.0000 25085.7158 -184723.3127 217.5563 -209809.0285 -184649.3164 217.6515 -49.7050 -18.3613 534691.8768 -22.1092 -22.2321 PRESSURE: 97960 -49.9238 144.935 -3.85929 63.8749 171.421 -8.09702 -26.5734 -17.0905 204.846 GPRESSURE: 97960 7.96245 160.651 44.2122 -4.79803 219.948 -28.1234 -16.3356 -9.66642 219.627 PRESSAVG: 97960 -120.269 82.5827 45.0194 0.0279956 64.9884 42.5217 32.6737 50.8983 175.411 GPRESSAVG: 97960 -125.508 91.6693 43.2938 -0.429278 75.2326 49.2871 35.9797 43.8832 170.792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97960 CPU: 257.579, 0.00257144/step Wall: 257.579, 0.00257144/step, 0.000314287 hours remaining, 210.378906 MB of memory in use. ENERGY: 97960 467.5793 1353.5876 1732.8027 81.3519 -236963.2590 23488.2287 86.1792 0.0000 25076.5637 -184676.9659 217.4770 -209753.5296 -184609.0246 217.9660 108.7810 149.1791 534557.1257 40.0433 40.1723 PRESSURE: 98000 -119.286 92.3643 -10.5441 87.6181 67.5501 55.6851 -14.5746 31.5791 -66.3831 GPRESSURE: 98000 -124.46 103.17 -60.9969 109.771 125.445 73.9985 28.3421 -80.3102 -25.6586 PRESSAVG: 98000 -110.196 94.9913 35.3108 54.2032 101.772 99.0314 19.8072 83.9501 -18.573 GPRESSAVG: 98000 -101.663 89.7333 40.1849 52.8403 99.1615 89.0207 13.0821 89.0766 -24.3783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98000 CPU: 257.683, 0.0026015/step Wall: 257.683, 0.0026015/step, 0.000289056 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: 98000 481.6683 1385.6869 1733.6809 80.0243 -236847.8602 23332.1000 85.2318 0.0000 25112.5347 -184636.9333 217.7889 -209749.4680 -184567.3430 217.6211 -39.3731 -8.2247 534527.2512 -8.9991 -8.9600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98040 -36.9079 -33.9076 -81.7501 -13.0459 33.9797 74.92 -47.1209 -3.70423 82.8703 GPRESSURE: 98040 -1.7973 -95.2545 -60.7262 59.6977 60.3394 131.961 -67.8953 -62.6783 127.22 PRESSAVG: 98040 -14.9685 70.1989 -50.8698 79.9254 108.396 130.494 -26.7871 76.1087 32.0658 GPRESSAVG: 98040 -21.1188 62.1324 -58.4844 81.9508 103.41 142.098 -18.5523 72.6155 42.6436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98040 CPU: 257.819, 0.00340928/step Wall: 257.819, 0.00340928/step, 0.000340928 hours remaining, 210.378906 MB of memory in use. ENERGY: 98040 490.9499 1404.7428 1724.8281 73.2427 -237133.1293 23517.7043 81.6628 0.0000 25238.3733 -184601.6255 218.8803 -209839.9988 -184527.7914 217.9812 26.6473 61.9208 534117.2158 41.8311 41.6450 PRESSURE: 98080 -54.8829 -43.6831 -143.42 6.4752 210.896 60.7698 -104.881 -22.7943 -347.364 GPRESSURE: 98080 17.5595 -117.094 -130.82 115.894 192.408 11.2217 -179.156 -44.4589 -292.557 PRESSAVG: 98080 -69.6559 -1.71751 -73.8924 40.13 64.586 39.1857 -37.4909 -49.458 -75.3653 GPRESSAVG: 98080 -65.3007 5.10991 -72.9691 39.8679 66.4302 31.3154 -45.1333 -51.683 -81.5318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98080 CPU: 257.922, 0.00256163/step Wall: 257.922, 0.00256163/step, 0.0002277 hours remaining, 210.378906 MB of memory in use. ENERGY: 98080 474.4644 1397.7878 1745.1020 70.2041 -236779.2471 23252.2672 77.7799 0.0000 25227.3484 -184534.2933 218.7846 -209761.6417 -184457.5396 217.5374 -63.7836 -27.5301 534872.3900 -26.8117 -26.8008 PRESSURE: 98120 3.28576 2.11958 75.807 3.39102 59.6194 -43.6612 64.0864 -36.9282 -108.184 GPRESSURE: 98120 11.3769 37.5165 85.061 10.686 132.045 -112.355 4.5377 -42.8426 -78.7423 PRESSAVG: 98120 56.4117 -15.7398 10.3332 9.79851 32.6978 -57.0282 23.4757 -91.4045 -80.0282 GPRESSAVG: 98120 49.8753 -15.05 20.0882 13.9198 33.7796 -59.9952 26.1317 -89.2292 -74.6987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98120 CPU: 258.024, 0.00255901/step Wall: 258.024, 0.00255901/step, 0.000199034 hours remaining, 210.378906 MB of memory in use. ENERGY: 98120 459.8925 1412.0496 1722.2262 77.6027 -236866.8760 23445.6526 81.3432 0.0000 25178.9741 -184489.1351 218.3651 -209668.1092 -184416.8871 218.1764 -15.0929 21.5599 535046.0150 3.0271 2.9854 PRESSURE: 98160 114.862 60.4436 42.5362 38.5281 -25.4913 -51.1104 38.2034 8.32526 8.56016 GPRESSURE: 98160 165.985 39.6395 24.7477 80.9967 -66.9604 -23.5091 -25.1722 23.8124 100.474 PRESSAVG: 98160 46.2067 58.619 -47.231 41.4284 70.798 -50.9362 -60.6765 -18.2738 -172.526 GPRESSAVG: 98160 51.9102 61.1725 -52.4373 39.5072 71.0448 -52.554 -59.4743 -16.7824 -177.959 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98160 CPU: 258.126, 0.00256282/step Wall: 258.126, 0.00256282/step, 0.000170855 hours remaining, 210.378906 MB of memory in use. ENERGY: 98160 485.7002 1438.7877 1714.2820 77.7705 -236980.1491 23551.5957 84.1524 0.0000 25194.6109 -184433.2498 218.5007 -209627.8606 -184359.0969 218.7565 32.6437 66.4995 534597.7888 -18.5071 -18.3346 PRESSURE: 98200 -217.775 121.893 81.7554 77.8859 -65.5218 -12.8857 35.8688 44.3989 -188.206 GPRESSURE: 98200 -157.42 189.862 126.913 43.1998 -50.9577 -8.72113 -19.9576 65.612 -151.744 PRESSAVG: 98200 51.305 57.3877 111.697 25.3033 -101.268 19.2383 97.6657 90.299 6.85979 GPRESSAVG: 98200 54.856 60.8223 106.37 23.0273 -106.267 18.9886 96.9171 97.7735 6.69636 TIMING: 98200 CPU: 258.228, 0.00254625/step Wall: 258.228, 0.00254625/step, 0.000141459 hours remaining, 210.378906 MB of memory in use. ENERGY: 98200 453.3770 1440.7461 1724.8518 80.4046 -236359.6963 23086.6720 89.7319 0.0000 25047.9243 -184435.9886 217.2286 -209483.9129 -184363.8973 219.0226 -157.1678 -120.0406 534555.2337 -14.3676 -14.9050 PRESSURE: 98240 -119.859 47.6238 51.3051 48.3336 -184.711 -97.1367 -3.46622 -72.5213 -88.4543 GPRESSURE: 98240 -99.2164 96.3617 45.8014 69.4005 -158.326 -86.9296 53.961 -97.3703 -36.8681 PRESSAVG: 98240 -28.4812 96.4172 -0.0234228 74.9165 63.5439 -50.826 -56.4524 -13.8223 -68.3814 GPRESSAVG: 98240 -37.7461 101.13 3.49367 71.2112 67.3647 -42.6923 -55.3755 -19.1418 -63.45 TIMING: 98240 CPU: 258.331, 0.00257015/step Wall: 258.331, 0.00257015/step, 0.000114229 hours remaining, 210.378906 MB of memory in use. ENERGY: 98240 465.5662 1382.4274 1736.8080 79.7589 -236548.9143 23267.8065 89.8476 0.0000 25127.5123 -184399.1873 217.9188 -209526.6997 -184328.5633 218.9233 -131.0080 -98.1367 535157.6843 -11.1063 -11.2771 PRESSURE: 98280 24.871 130.334 40.2072 170.266 69.8668 -55.7804 -29.3234 16.0362 -58.0236 GPRESSURE: 98280 35.5225 74.0563 98.1764 115.622 122.488 -30.9379 -67.7372 1.58747 -19.6231 PRESSAVG: 98280 37.593 -41.5475 -28.5094 -24.3484 -129.238 -55.564 -84.5369 -12.2231 67.1994 GPRESSAVG: 98280 38.8775 -49.6921 -25.2473 -27.3473 -127.729 -55.3479 -82.4259 -18.6464 64.3359 TIMING: 98280 CPU: 258.433, 0.00255194/step Wall: 258.433, 0.00255194/step, 8.50647e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 98280 506.5003 1419.9539 1703.8793 78.9638 -236921.2804 23557.8050 88.1294 0.0000 25186.6765 -184379.3722 218.4319 -209566.0487 -184305.6218 218.6488 12.2381 46.1292 534501.6017 -8.1487 -8.1718 PRESSURE: 98320 -275.109 75.4974 11.0685 95.0098 -373.268 -17.3622 -7.1942 30.0496 -328.292 GPRESSURE: 98320 -270.277 64.6585 28.9135 100.73 -371.01 22.48 -17.5471 -34.1587 -230.129 PRESSAVG: 98320 13.559 76.5938 124.53 120.369 0.752361 -28.5889 69.5872 32.377 92.4168 GPRESSAVG: 98320 11.0941 82.7759 113.095 122.344 2.65687 -23.7418 63.6352 33.5616 93.8002 TIMING: 98320 CPU: 258.535, 0.00255163/step Wall: 258.535, 0.00255163/step, 5.67028e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 98320 486.1936 1396.4720 1732.3092 77.8531 -236321.7564 23146.0760 84.1275 0.0000 25127.9772 -184270.7479 217.9228 -209398.7251 -184194.3086 218.8903 -325.5562 -290.4719 535503.9809 35.5761 35.8504 PRESSURE: 98360 -199.758 68.0846 81.8232 88.6145 109.866 59.5696 90.6617 93.4476 -228.614 GPRESSURE: 98360 -171.527 77.7148 57.3731 155.918 115.758 -25.3532 35.5507 79.1352 -168.451 PRESSAVG: 98360 -122.98 41.2855 58.7891 57.1061 117.207 54.4949 56.7128 86.773 31.9281 GPRESSAVG: 98360 -118.268 37.5254 66.1977 59.9403 109.348 48.6439 56.3218 98.074 34.5583 TIMING: 98360 CPU: 258.637, 0.00253945/step Wall: 258.637, 0.00253945/step, 2.82161e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 98360 468.2066 1414.5356 1746.3970 75.3119 -236655.9910 23319.2298 94.1136 0.0000 25306.2793 -184231.9172 219.4692 -209538.1965 -184159.3697 219.4679 -106.1687 -74.7399 534398.2423 8.7184 8.5460 PRESSURE: 98400 -112.668 57.2188 134.768 144.746 51.9318 -56.3713 154.535 -38.2849 -192.849 GPRESSURE: 98400 -86.556 83.4615 107.9 165.574 131.336 -64.3441 182.126 -8.83099 -198.228 PRESSAVG: 98400 -103.813 115.706 -2.82978 159.821 136.652 50.3521 22.7203 79.547 13.2268 GPRESSAVG: 98400 -103.733 109.803 -1.08907 163.877 137.676 51.2825 25.8668 67.4405 10.1686 TIMING: 98400 CPU: 258.738, 0.00253843/step Wall: 258.738, 0.00253843/step, 0 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: 98400 456.4522 1439.5190 1731.6453 65.8961 -236605.5624 23375.4373 98.5144 0.0000 25205.7551 -184232.3431 218.5974 -209438.0982 -184156.4840 219.1259 -84.5282 -51.1495 535080.6373 15.3552 14.7039 TCL: Setting parameter langevintemp to 223 TCL: Setting parameter langevinpistontemp to 223 TCL: Running for 600 steps PRESSURE: 98400 -110.071 57.2514 133.543 144.778 46.623 -55.5121 153.31 -37.4259 -196.704 GPRESSURE: 98400 -86.6046 82.6246 108.158 164.737 131.192 -64.8249 182.382 -9.31204 -197.997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98400 456.4522 1439.5190 1731.6453 65.8961 -236605.5624 23375.4372 98.5144 0.0000 25204.9881 -184233.1103 218.5907 -209438.0983 -184158.3278 218.5907 -86.7171 -51.1366 535080.6373 -86.7171 -51.1366 PRESSURE: 98440 157.016 -168.519 103.028 -17.0286 -167.351 -0.214177 78.3819 -0.9388 -21.5236 GPRESSURE: 98440 176.586 -189.275 109.779 -44.7757 -138.848 -13.0504 122.368 71.971 36.4887 PRESSAVG: 98440 19.9805 -28.4062 87.5487 95.8125 -7.7121 37.6868 78.4386 52.2047 -82.3551 GPRESSAVG: 98440 13.5927 -36.8892 92.4312 97.8737 -6.0695 39.5774 71.8309 53.1325 -79.0583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98440 CPU: 258.846, 0.00255357/step Wall: 258.846, 0.00255356/step, 0.000397221 hours remaining, 210.378906 MB of memory in use. ENERGY: 98440 476.4678 1417.5326 1730.4574 67.7962 -236329.3081 23224.1057 90.3167 0.0000 25206.4955 -184116.1363 218.6038 -209322.6318 -184041.9780 218.8456 -10.6194 24.7422 535395.8633 -23.3622 -23.8450 PRESSURE: 98480 156.716 -82.507 42.786 65.3906 98.9703 -81.6637 -20.7604 -75.9712 10.248 GPRESSURE: 98480 209.478 0.9455 34.3548 71.8135 152.984 -53.8136 -69.9641 -31.7935 7.68808 PRESSAVG: 98480 30.5693 -0.126368 -5.48692 152.798 -24.2442 -25.253 -59.553 -30.1701 0.838961 GPRESSAVG: 98480 29.8377 10.5831 -10.5848 146.049 -21.8366 -32.1215 -55.0272 -23.8682 -2.10673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98480 CPU: 258.949, 0.00255628/step Wall: 258.949, 0.00255628/step, 0.000369241 hours remaining, 210.378906 MB of memory in use. ENERGY: 98480 479.3907 1410.3055 1731.3500 79.2323 -236619.1182 23420.7686 93.8248 0.0000 25281.3469 -184122.8993 219.2530 -209404.2462 -184051.2140 218.9892 88.6448 123.3834 534619.7952 2.3880 1.9648 PRESSURE: 98520 -57.5947 22.327 167.48 86.7359 -298.158 -117.42 172.059 -127.193 -85.2537 GPRESSURE: 98520 -23.9913 53.6059 123.406 34.9647 -261.055 -157.502 179.543 -102.981 -47.6627 PRESSAVG: 98520 16.255 39.3289 50.1118 152.696 -66.8415 22.8002 37.0914 22.0352 -4.20485 GPRESSAVG: 98520 16.9799 42.1806 45.2978 152.591 -65.4476 27.7464 45.004 21.7851 -6.0595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98520 CPU: 259.051, 0.00256916/step Wall: 259.051, 0.00256916/step, 0.000342555 hours remaining, 210.378906 MB of memory in use. ENERGY: 98520 466.5236 1431.8169 1726.0634 74.2139 -236440.7369 23123.7712 89.0094 0.0000 25464.7224 -184064.6161 220.8433 -209529.3385 -183990.4375 218.8698 -147.0022 -110.9031 535357.5737 -18.2638 -18.1757 PRESSURE: 98560 -188.505 56.5106 183.342 44.4167 -37.585 -181.818 140.102 -168.266 147.166 GPRESSURE: 98560 -126.105 55.4602 126.437 49.7605 5.52205 -131.155 167.909 -104.076 138.458 PRESSAVG: 98560 -50.4689 173.73 158.496 193.953 -60.3685 -27.3968 133.037 -17.053 267.614 GPRESSAVG: 98560 -52.9486 168.613 164.7 194.355 -58.9642 -30.5802 119.738 -17.2375 267.435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98560 CPU: 259.154, 0.00255491/step Wall: 259.154, 0.00255491/step, 0.000312267 hours remaining, 210.378906 MB of memory in use. ENERGY: 98560 487.8099 1418.3051 1722.6095 68.3426 -236327.2333 23417.8055 84.1751 0.0000 25119.1166 -184009.0690 217.8460 -209128.1856 -183936.2900 219.7550 -26.3079 5.9583 535697.6139 52.2589 51.8407 PRESSURE: 98600 -245.571 180.73 51.1666 155.807 -114.001 -1.92744 -78.8212 -1.67255 -7.85796 GPRESSURE: 98600 -199.517 176.905 197.769 202.592 -89.6035 60.9094 -215.313 -23.8834 18.7408 PRESSAVG: 98600 -52.7132 75.2316 103.089 57.6451 -58.8501 -43.8892 11.04 -46.4033 92.6635 GPRESSAVG: 98600 -44.8845 80.908 109.413 60.4104 -65.9028 -42.6904 16.0069 -45.06 91.3634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98600 CPU: 259.256, 0.00256445/step Wall: 259.256, 0.00256446/step, 0.00028494 hours remaining, 210.378906 MB of memory in use. ENERGY: 98600 475.1986 1431.4108 1750.7597 81.5566 -236332.3030 23207.3119 78.8524 0.0000 25344.4179 -183962.7952 219.7999 -209307.2131 -183887.3663 219.9090 -122.4766 -90.1264 535444.9214 -6.2999 -6.4746 PRESSURE: 98640 154.22 120.468 130.786 54.994 -29.0638 -24.6133 33.4915 15.4298 63.9224 GPRESSURE: 98640 191.124 128.233 49.3643 38.419 58.8286 15.9614 42.9366 -2.93646 41.7595 PRESSAVG: 98640 -47.7663 182.842 80.1049 139.729 31.9447 23.0999 -41.4618 41.1384 89.9135 GPRESSAVG: 98640 -46.8813 177.79 72.6505 137.044 34.5559 21.265 -36.8874 39.305 87.5281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98640 CPU: 259.359, 0.00256056/step Wall: 259.359, 0.00256056/step, 0.000256056 hours remaining, 210.378906 MB of memory in use. ENERGY: 98640 498.2675 1405.4881 1747.1996 70.6810 -236579.6244 23541.3514 81.9793 0.0000 25269.7975 -183964.8601 219.1528 -209234.6576 -183891.9497 219.8742 63.0263 97.2373 534858.9195 24.6973 25.0676 PRESSURE: 98680 -415.867 4.31218 -50.5551 -101.71 -37.3701 -50.9534 -151.592 19.3804 -173.57 GPRESSURE: 98680 -399.224 52.177 -75.3774 -55.6669 -50.3978 18.1604 -144.745 70.0547 -83.9768 PRESSAVG: 98680 3.88432 65.9011 51.8869 -26.6542 -41.9063 32.8142 -34.4765 101.209 65.5278 GPRESSAVG: 98680 -3.74185 61.6587 61.3996 -26.4506 -37.6745 35.8752 -43.4499 101.031 66.964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98680 CPU: 259.46, 0.00253919/step Wall: 259.46, 0.00253919/step, 0.000225706 hours remaining, 210.378906 MB of memory in use. ENERGY: 98680 482.7006 1431.9562 1723.6828 76.0653 -236114.9218 23080.8060 89.1929 0.0000 25296.3550 -183934.1630 219.3831 -209230.5180 -183855.9038 219.6651 -208.9355 -177.8662 535681.4975 9.1686 8.5159 PRESSURE: 98720 1.36862 194.497 33.879 188.247 -117.607 -22.6451 -64.9704 54.3603 265.729 GPRESSURE: 98720 -10.2951 297.726 44.4147 152.723 -70.1412 -60.1925 -64.6097 47.0563 331.01 PRESSAVG: 98720 -144.863 117.062 -23.8687 60.2105 72.4109 -15.2946 -123.078 59.1745 76.0798 GPRESSAVG: 98720 -142.018 122.409 -34.9483 62.6872 72.9972 -9.247 -112.905 55.6272 72.1167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98720 CPU: 259.562, 0.00254669/step Wall: 259.562, 0.00254669/step, 0.000198076 hours remaining, 210.378906 MB of memory in use. ENERGY: 98720 481.5754 1445.5760 1712.2996 84.9775 -236714.8185 23648.0458 94.8415 0.0000 25310.1855 -183937.3173 219.5031 -209247.5028 -183864.9210 220.2244 49.8302 83.5244 534801.2937 1.2092 1.0319 PRESSURE: 98760 81.3659 -72.3304 -59.4428 -9.53855 -98.7404 12.2408 -143.691 61.4088 -40.3229 GPRESSURE: 98760 109.979 -20.4225 -55.0137 -37.5755 -52.0585 -26.9706 -147.31 74.1316 -24.5172 PRESSAVG: 98760 41.6583 67.3578 -21.2187 115.938 -55.7111 -33.3251 -123.345 37.3721 65.8995 GPRESSAVG: 98760 41.2452 67.8985 -21.0435 122.613 -58.8662 -39.9068 -121.387 35.6928 69.1842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98760 CPU: 259.664, 0.00254674/step Wall: 259.664, 0.00254674/step, 0.000169783 hours remaining, 210.378906 MB of memory in use. ENERGY: 98760 472.8089 1410.9614 1730.2643 72.7145 -236483.0680 23378.2873 84.4347 0.0000 25373.7512 -183959.8456 220.0543 -209333.5968 -183887.3332 219.9750 -19.2325 11.1344 535335.3643 17.2822 17.1877 PRESSURE: 98800 -168.54 3.7824 -78.0261 56.899 -294.343 112.781 -128.656 109.567 -136.517 GPRESSURE: 98800 -118.597 67.2648 2.70682 16.2172 -232.195 131.471 -146.976 80.4985 -140.318 PRESSAVG: 98800 -84.8464 30.2808 60.5386 90.8286 -68.402 67.3965 -14.5967 85.2103 -18.5682 GPRESSAVG: 98800 -86.4354 24.8778 59.7091 83.4257 -68.1259 69.6697 -14.2395 84.9691 -16.8569 TIMING: 98800 CPU: 259.767, 0.00256506/step Wall: 259.767, 0.00256506/step, 0.000142503 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: 98800 479.3615 1459.8138 1726.3125 68.5434 -235998.3654 22933.4348 87.5197 0.0000 25308.2224 -183935.1573 219.4860 -209243.3797 -183858.0453 219.2130 -199.7999 -163.7033 535650.5241 -57.2722 -57.1394 PRESSURE: 98840 -59.8122 57.2389 51.4265 22.4139 182.279 207.578 77.8502 159.553 142.899 GPRESSURE: 98840 0.473404 44.6118 11.216 12.0353 206.299 179.248 58.5655 124.68 160.487 PRESSAVG: 98840 -2.82601 43.5744 -126.087 40.5425 32.4747 59.3676 -148.843 35.97 7.28537 GPRESSAVG: 98840 -3.44246 47.8585 -118.604 35.7297 34.0598 56.4362 -163.333 36.5601 5.83645 TIMING: 98840 CPU: 259.869, 0.00256756/step Wall: 259.869, 0.00256756/step, 0.000114114 hours remaining, 210.378906 MB of memory in use. ENERGY: 98840 482.2397 1444.5949 1721.6410 69.6240 -236540.8878 23429.9444 87.2631 0.0000 25446.0161 -183859.5647 220.6810 -209305.5808 -183786.3290 220.0760 88.4553 122.4198 535094.2270 12.3114 12.1512 PRESSURE: 98880 -120.941 31.0703 -96.0988 35.439 33.4352 173.139 -49.0286 142.521 16.2508 GPRESSURE: 98880 -91.1828 120.353 -43.4703 -9.55883 63.4906 137.463 -81.7705 99.6347 67.2095 PRESSAVG: 98880 -57.3466 -28.7801 10.6987 -41.621 65.3308 71.2168 60.9964 30.164 103.953 GPRESSAVG: 98880 -52.9432 -29.22 -5.9776 -41.5484 61.8188 80.0344 75.7253 27.7585 102.918 TIMING: 98880 CPU: 259.972, 0.00256516/step Wall: 259.972, 0.00256516/step, 8.55054e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 98880 475.5915 1424.7272 1725.1243 70.0221 -236485.4257 23481.4817 92.9598 0.0000 25393.4390 -183822.0801 220.2251 -209215.5191 -183744.4951 221.1005 -23.7515 13.1724 535893.5428 37.3125 37.2647 PRESSURE: 98920 -125.524 -150.619 145.278 -191.287 -47.0674 98.7457 163.937 76.9429 -277.971 GPRESSURE: 98920 -92.2035 -30.1472 143.536 -204.161 -1.26833 199.374 75.0431 95.6682 -250.7 PRESSAVG: 98920 -68.1065 50.9105 -83.005 24.7894 38.4922 90.9358 -46.7635 72.7986 -3.25436 GPRESSAVG: 98920 -66.8958 47.1465 -71.0224 34.5071 38.4773 86.9047 -62.6028 82.6568 -3.94868 TIMING: 98920 CPU: 260.074, 0.00255074/step Wall: 260.074, 0.00255074/step, 5.6683e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 98920 461.2729 1445.7653 1724.6945 81.2499 -236187.8556 23075.0481 85.1744 0.0000 25538.3133 -183776.3373 221.4815 -209314.6506 -183697.7890 220.3909 -150.1874 -114.7240 535139.0501 -10.9562 -10.7891 PRESSURE: 98960 27.4076 2.72513 31.4894 -38.7806 14.62 -53.2186 27.3374 -41.8985 -119.018 GPRESSURE: 98960 85.9473 27.6414 -5.272 -24.1737 37.0849 -19.4918 85.0781 -29.0288 -99.728 PRESSAVG: 98960 -39.2543 21.6435 86.9331 -22.7859 121.096 50.9774 88.5705 41.6248 -87.8999 GPRESSAVG: 98960 -43.8469 26.3816 84.202 -26.9934 120.38 56.0632 89.2064 33.4915 -84.361 TIMING: 98960 CPU: 260.177, 0.00256824/step Wall: 260.177, 0.00256824/step, 2.8536e-05 hours remaining, 210.378906 MB of memory in use. ENERGY: 98960 476.3458 1404.4636 1721.3153 79.6150 -236327.9237 23285.0390 86.1224 0.0000 25533.6940 -183741.3286 221.4414 -209275.0226 -183665.3580 220.7876 -25.6635 7.7681 535556.8180 -2.0194 -2.6091 PRESSURE: 99000 -126.888 65.7251 -14.2906 43.0596 -88.8304 -17.2737 -15.3028 27.6354 140.273 GPRESSURE: 99000 -57.1624 73.9684 -41.3575 29.5407 -85.1673 -41.3861 -8.44621 72.441 169.271 PRESSAVG: 99000 -23.0615 78.3511 22.1062 53.6704 -88.0746 -28.8609 17.3666 -2.9025 45.9483 GPRESSAVG: 99000 -23.9844 76.9176 22.6771 53.5757 -86.2911 -36.9601 16.9688 -4.56186 44.5738 TIMING: 99000 CPU: 260.28, 0.00258429/step Wall: 260.28, 0.00258429/step, 0 hours remaining, 210.378906 MB of memory in use. ENERGY: 99000 493.1882 1443.7410 1720.4951 83.8865 -236260.5043 23219.4556 88.8136 0.0000 25467.8274 -183743.0969 220.8702 -209210.9243 -183668.5925 220.4827 -25.1486 8.9804 534995.4973 -21.7293 -21.9006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 224 TCL: Setting parameter langevinpistontemp to 224 TCL: Running for 600 steps PRESSURE: 99000 -127.789 63.4863 -18.0478 40.8209 -89.0074 -17.4603 -19.0598 27.4489 139.375 GPRESSURE: 99000 -56.8204 73.5382 -41.8557 29.1107 -85.3294 -41.7437 -8.94418 72.0834 169.468 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 99000 493.1882 1443.7410 1720.4951 83.8865 -236260.5048 23219.4556 88.8136 0.0000 25467.0735 -183743.8513 220.8637 -209210.9248 -183672.0312 220.8637 -25.8070 9.1062 534995.4973 -25.8070 9.1062 PRESSURE: 99040 179.623 116.001 -0.613487 65.788 89.2114 -55.906 -18.4147 6.51809 -214.155 GPRESSURE: 99040 205.333 186.13 -41.1363 33.3552 92.3516 -66.4215 -41.0022 52.9548 -134.206 PRESSAVG: 99040 -30.2294 -37.4546 23.4381 -82.3112 19.1325 -39.7313 23.2873 15.1517 30.1431 GPRESSAVG: 99040 -28.0978 -29.7587 19.4179 -77.2182 10.6885 -30.6818 33.5465 15.3637 37.1151 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99040 CPU: 260.406, 0.00253988/step Wall: 260.406, 0.00253988/step, 0.000395092 hours remaining, 210.503906 MB of memory in use. ENERGY: 99040 483.4308 1421.0912 1721.0529 81.0454 -236282.6665 23242.8266 91.4141 0.0000 25552.1255 -183689.6799 221.6013 -209241.8053 -183617.2618 221.8761 18.2265 54.4931 535147.3994 6.3487 6.5686 PRESSURE: 99080 -140.722 64.0121 105.622 6.76865 -308.32 -21.5616 48.6672 31.335 -188.714 GPRESSURE: 99080 -111.521 59.2051 26.6941 21.8272 -278.92 -46.3314 58.5186 82.5229 -139.471 PRESSAVG: 99080 -53.1637 54.7315 27.5788 -3.90177 -49.5463 -69.2424 -14.2494 -11.8875 -31.0754 GPRESSAVG: 99080 -53.7678 50.8759 27.4476 -13.511 -42.8547 -79.1631 -8.37187 -9.63924 -36.179 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99080 CPU: 260.508, 0.00254674/step Wall: 260.508, 0.00254674/step, 0.000367862 hours remaining, 210.503906 MB of memory in use. ENERGY: 99080 463.3670 1446.3296 1729.8541 68.8566 -235755.9759 22945.6416 85.6344 0.0000 25292.6808 -183723.6119 219.3512 -209016.2927 -183648.0527 221.5600 -212.5853 -176.6372 535816.9347 -44.5951 -44.2671 PRESSURE: 99120 102.807 -18.4881 80.9146 -10.443 89.2753 -110.335 -17.7819 -52.8425 -56.1116 GPRESSURE: 99120 96.425 54.2147 -2.30501 -39.8309 149.805 -99.2396 22.3412 -56.1809 -11.516 PRESSAVG: 99120 -26.8955 74.4422 53.2375 48.8746 4.02871 -96.9512 -23.6637 -38.4938 60.4918 GPRESSAVG: 99120 -22.6602 73.9258 60.3271 50.5899 -0.751759 -93.369 -39.3347 -35.7475 61.1347 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99120 CPU: 260.61, 0.00255552/step Wall: 260.61, 0.00255552/step, 0.000340736 hours remaining, 210.503906 MB of memory in use. ENERGY: 99120 473.1864 1440.5016 1728.9269 75.5601 -236195.2706 23347.2460 88.2533 0.0000 25404.6973 -183636.8989 220.3227 -209041.5962 -183567.1978 220.7578 45.3237 78.2380 535244.1211 12.5417 12.5742 PRESSURE: 99160 194.117 -67.997 17.7293 -9.38135 220.182 -85.194 -66.0433 -59.1854 140.386 GPRESSURE: 99160 218.477 -81.5927 -67.2539 -21.1024 248.986 -61.1046 -69.4837 -90.5834 191.807 PRESSAVG: 99160 -2.21977 15.8584 4.48744 53.9818 80.1722 -86.2797 -92.5969 -46.9418 -16.2155 GPRESSAVG: 99160 -0.177927 16.9134 -2.79135 48.5856 82.0895 -92.2877 -78.3702 -49.0948 -20.1207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99160 CPU: 260.712, 0.0025553/step Wall: 260.712, 0.0025553/step, 0.000312314 hours remaining, 210.503906 MB of memory in use. ENERGY: 99160 459.0988 1449.7113 1726.4560 71.8794 -236694.9335 23608.0485 94.6797 0.0000 25658.6037 -183626.4562 222.5247 -209285.0599 -183553.7817 221.3530 184.8947 219.7563 534703.6802 20.5790 20.5970 PRESSURE: 99200 77.1684 -41.9144 27.0517 24.9422 -53.7409 175.083 -67.4757 158.468 -104.082 GPRESSURE: 99200 60.8481 22.7458 -9.99752 126.475 -8.69075 207.26 1.40061 51.5051 -32.147 PRESSAVG: 99200 32.3113 2.6894 71.3618 65.4948 17.3139 59.1233 -11.5638 58.4039 -17.6187 GPRESSAVG: 99200 24.5378 4.12913 68.0377 73.6199 15.6319 58.0947 -14.9574 61.8278 -9.91799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99200 CPU: 260.814, 0.00254345/step Wall: 260.814, 0.00254345/step, 0.000282605 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: 99200 501.4693 1420.1025 1732.9462 73.6297 -236330.3458 23410.3925 86.7178 0.0000 25496.9299 -183608.1579 221.1226 -209105.0879 -183533.7109 221.7801 -26.8847 6.6701 535213.1563 10.6688 10.0839 PRESSURE: 99240 121.576 121.657 -128.984 50.8914 258.778 48.3632 -188.734 11.2889 -187.048 GPRESSURE: 99240 178.128 120.591 -168.808 56.4998 244.456 22.4468 -194.081 28.6939 -123.966 PRESSAVG: 99240 42.9302 5.04857 -21.6973 16.7569 91.0207 24.1602 -91.8091 0.404735 -128.188 GPRESSAVG: 99240 38.7741 -2.91956 -15.7498 22.6239 95.7318 30.1664 -96.2738 3.71175 -128.242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99240 CPU: 260.916, 0.0025611/step Wall: 260.916, 0.0025611/step, 0.00025611 hours remaining, 210.503906 MB of memory in use. ENERGY: 99240 476.4007 1399.2847 1738.6157 76.2090 -236112.1849 23273.9184 84.9436 0.0000 25513.5459 -183549.2669 221.2667 -209062.8128 -183476.2430 221.6352 64.4352 99.5395 534822.5644 1.9210 2.0879 PRESSURE: 99280 154.638 108.74 142.021 -34.3663 134.069 84.6073 23.5135 80.6506 37.172 GPRESSURE: 99280 182.968 83.7227 46.6415 -35.1628 176.502 15.6409 50.1338 79.4168 74.3951 PRESSAVG: 99280 134.327 -4.84417 15.0793 -130.893 -24.4485 97.1463 -72.8983 71.5079 -101.785 GPRESSAVG: 99280 136.562 -8.62748 18.7391 -132.08 -26.9676 99.51 -71.3475 69.6927 -101.197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99280 CPU: 261.018, 0.00254676/step Wall: 261.018, 0.00254676/step, 0.000226379 hours remaining, 210.503906 MB of memory in use. ENERGY: 99280 484.2014 1429.1438 1729.2366 73.3236 -236007.4447 23254.8656 91.0712 0.0000 25463.1876 -183482.4149 220.8300 -208945.6025 -183404.9288 221.1685 108.6265 144.6218 534794.6359 2.6977 2.7991 PRESSURE: 99320 4.87027 57.5181 37.8876 -83.2742 2.96326 118.856 -123.129 146.113 122.971 GPRESSURE: 99320 87.1368 155.395 44.7225 -102.854 23.4975 43.1994 -189.463 124.782 125.935 PRESSAVG: 99320 -33.3632 63.1572 65.6394 -84.1751 131.86 44.3876 -89.1743 53.1365 -63.3378 GPRESSAVG: 99320 -30.4785 67.4742 60.2979 -86.3924 131.468 42.6276 -86.613 46.3867 -67.5867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99320 CPU: 261.12, 0.00254941/step Wall: 261.12, 0.00254941/step, 0.000198287 hours remaining, 210.503906 MB of memory in use. ENERGY: 99320 469.1421 1433.8044 1720.3590 66.2020 -236088.9882 23319.3032 91.9505 0.0000 25464.7066 -183523.5205 220.8431 -208988.2271 -183450.0525 221.4604 43.6016 78.8566 535278.4129 11.7198 11.1343 PRESSURE: 99360 -140.877 53.2163 177.333 -21.6275 -21.4362 27.5264 52.8805 90.322 -222.504 GPRESSURE: 99360 -166.052 75.1959 200.082 6.55543 61.7632 -28.613 23.9341 76.79 -170.681 PRESSAVG: 99360 -12.1715 65.8799 55.9359 -32.9198 26.8378 55.8011 -80.934 107.921 48.7488 GPRESSAVG: 99360 -10.7259 68.7959 52.7881 -45.2895 27.9885 56.7238 -84.2112 108.18 45.6158 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99360 CPU: 261.223, 0.00256157/step Wall: 261.223, 0.00256157/step, 0.000170771 hours remaining, 210.503906 MB of memory in use. ENERGY: 99360 484.8922 1388.3957 1737.1196 77.8639 -236113.2793 23330.3103 91.4347 0.0000 25463.0022 -183540.2608 220.8284 -209003.2630 -183467.5645 220.8691 -128.2726 -91.6566 535162.4373 21.1383 20.9595 PRESSURE: 99400 -229.033 -5.98284 -46.6969 -57.9174 -323.238 -35.1801 -158.435 8.90308 -286.848 GPRESSURE: 99400 -205.373 -44.2004 -40.8027 -74.2282 -248.079 21.693 -115.451 -41.2111 -274.315 PRESSAVG: 99400 8.56628 72.1538 122.579 14.9621 24.1591 -10.7188 1.38564 42.3109 -44.8099 GPRESSAVG: 99400 6.2935 67.6888 121.469 18.3337 28.107 -5.22509 5.94941 46.1192 -45.3383 TIMING: 99400 CPU: 261.325, 0.00255781/step Wall: 261.325, 0.00255781/step, 0.0001421 hours remaining, 210.503906 MB of memory in use. ENERGY: 99400 474.6962 1412.6989 1717.2326 83.6255 -235718.5764 22879.7622 87.6100 0.0000 25517.6877 -183545.2632 221.3026 -209062.9509 -183469.0988 221.2453 -279.7064 -242.5891 535853.6624 -4.0282 -3.6459 PRESSURE: 99440 183.107 -158.223 0.817963 -155.361 178.43 -40.6489 -34.9059 29.0845 -54.1209 GPRESSURE: 99440 165.261 -180.409 70.2918 -137.648 255.886 -65.0769 -72.8492 58.8283 -13.5258 PRESSAVG: 99440 19.3992 -48.8667 -40.9363 -82.2884 59.6067 5.43763 -116.098 60.4471 -83.477 GPRESSAVG: 99440 15.3162 -49.8166 -43.6942 -73.9237 61.5024 10.6737 -112.137 55.1802 -81.0749 TIMING: 99440 CPU: 261.427, 0.00255577/step Wall: 261.427, 0.00255577/step, 0.00011359 hours remaining, 210.503906 MB of memory in use. ENERGY: 99440 472.6910 1409.7834 1717.3544 69.7209 -236379.8322 23555.0138 91.2906 0.0000 25511.4406 -183552.5376 221.2484 -209063.9781 -183480.9761 222.2241 102.4719 135.8739 535007.9735 -1.4904 -1.4188 PRESSURE: 99480 -15.9573 -247.509 -45.5456 -102.978 -264.01 -67.3734 -29.5091 44.4471 -301.153 GPRESSURE: 99480 15.135 -199.634 -111.06 -157.902 -235.361 -82.0191 11.6233 20.5692 -242.326 PRESSAVG: 99480 80.4005 -56.6011 53.6036 9.39034 -35.8412 -71.4711 51.2129 25.1027 -45.3542 GPRESSAVG: 99480 85.4887 -59.9999 59.872 14.9942 -39.5691 -87.9309 48.2376 33.2199 -47.7857 TIMING: 99480 CPU: 261.529, 0.00255199/step Wall: 261.529, 0.00255199/step, 8.50664e-05 hours remaining, 210.503906 MB of memory in use. ENERGY: 99480 429.1237 1420.4413 1712.9532 73.5964 -235820.7153 22985.8357 88.8743 0.0000 25515.0241 -183594.8665 221.2795 -209109.8907 -183521.1729 221.3855 -193.7071 -154.1841 536123.2515 -0.2650 -0.6221 PRESSURE: 99520 162.717 -191.276 -102.902 -35.4749 81.7835 -157.581 -90.2471 -102.516 74.9334 GPRESSURE: 99520 232.146 -141.41 -104.609 -58.1216 107.656 -167.929 -77.2854 -137.216 91.5731 PRESSAVG: 99520 63.4923 -144.372 -4.15295 8.02028 5.25214 -35.208 14.8623 44.4719 -30.4193 GPRESSAVG: 99520 69.4724 -125.751 -1.57602 1.98041 8.0254 -33.2868 15.4877 38.0074 -37.9028 TIMING: 99520 CPU: 261.632, 0.00256092/step Wall: 261.632, 0.00256092/step, 5.69094e-05 hours remaining, 210.503906 MB of memory in use. ENERGY: 99520 479.9933 1400.9204 1717.1782 74.8182 -236540.7203 23564.9037 91.2559 0.0000 25567.4617 -183644.1890 221.7343 -209211.6507 -183572.4316 221.7120 106.4778 143.7916 535703.0975 12.7751 13.1983 PRESSURE: 99560 -121.163 131.849 -72.1804 271.443 -22.227 118.551 -50.8913 149.62 -162.498 GPRESSURE: 99560 -143.958 123.972 -69.0179 250.44 54.576 146.563 -9.6143 95.5238 -115.243 PRESSAVG: 99560 4.88547 -86.2107 -51.1429 59.9758 -90.0352 -40.9029 -42.4557 2.45952 26.2456 GPRESSAVG: 99560 -0.169996 -87.9767 -54.0024 46.3704 -92.2465 -32.9975 -51.0531 -0.222904 33.3996 TIMING: 99560 CPU: 261.734, 0.00255117/step Wall: 261.734, 0.00255117/step, 2.83463e-05 hours remaining, 210.503906 MB of memory in use. ENERGY: 99560 467.7710 1419.1459 1717.1587 77.0628 -236216.6002 23206.2667 92.2389 0.0000 25578.6547 -183658.3014 221.8314 -209236.9561 -183578.7497 221.3637 -101.9627 -68.2085 536521.0685 -19.6347 -19.6723 PRESSURE: 99600 2.99577 -198.908 -114.478 -43.235 130.117 30.3491 -78.5863 92.5337 182.178 GPRESSURE: 99600 17.9318 -193.19 -86.011 -136.903 186.506 51.1646 -25.8448 169.573 218.532 PRESSAVG: 99600 -57.6296 -102.291 -109.453 53.1854 129.401 66.177 -87.7329 110.727 72.2496 GPRESSAVG: 99600 -53.2663 -103.917 -104.611 56.3775 124.421 59.9161 -88.4601 117.724 72.1543 TIMING: 99600 CPU: 261.836, 0.00256006/step Wall: 261.836, 0.00256006/step, 0 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: 99600 475.2857 1409.7464 1729.8598 78.2102 -236773.6056 23640.1487 94.1064 0.0000 25658.7076 -183687.5408 222.5256 -209346.2485 -183610.3634 221.1588 105.0970 140.9901 535425.2256 48.0070 47.7696 TCL: Setting parameter langevintemp to 225 TCL: Setting parameter langevinpistontemp to 225 TCL: Running for 600 steps PRESSURE: 99600 5.11652 -199.584 -114.075 -43.9115 129.616 29.3137 -78.1836 91.4984 187.452 GPRESSURE: 99600 18.0487 -193.459 -86.0062 -137.173 186.836 51.0083 -25.8397 169.417 219.434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99600 475.2857 1409.7464 1729.8598 78.2102 -236773.6056 23640.1486 94.1064 0.0000 25657.9419 -183688.3066 222.5190 -209346.2485 -183615.5690 222.5190 107.3951 141.4394 535425.2256 107.3951 141.4394 PRESSURE: 99640 -58.691 -15.6292 15.0374 87.1392 -284.289 -60.6798 100.395 22.6951 -110.862 GPRESSURE: 99640 -43.5284 23.7386 60.1907 97.4966 -214.07 32.013 -35.2811 21.9363 -91.1148 PRESSAVG: 99640 -3.32713 -159.137 -20.7207 -17.5352 1.76649 19.3304 41.8235 95.2633 8.29118 GPRESSAVG: 99640 -9.55261 -162.822 -27.718 -13.2565 0.366431 27.6205 39.2961 89.5733 15.8116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99640 CPU: 261.944, 0.00256084/step Wall: 261.944, 0.00256084/step, 0.000398353 hours remaining, 210.503906 MB of memory in use. ENERGY: 99640 470.0927 1414.3237 1737.3369 76.6874 -236069.1201 23144.2131 92.4988 0.0000 25491.3856 -183642.5820 221.0745 -209133.9675 -183572.8763 221.0422 -151.2806 -116.2378 536000.2071 2.2435 2.2085 PRESSURE: 99680 464.62 77.078 67.7442 65.4994 165.765 -106.638 153.085 -66.6218 463.217 GPRESSURE: 99680 472.915 51.7644 52.3065 95.9855 234.135 -132.37 105.361 -1.31729 485.544 PRESSAVG: 99680 10.0354 -56.0549 62.3675 -15.2745 -47.1568 34.1694 155.012 96.7436 85.6753 GPRESSAVG: 99680 8.48222 -66.4047 68.9118 -7.99676 -41.0655 19.8569 159.46 104.708 80.0239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99680 CPU: 262.046, 0.00254953/step Wall: 262.046, 0.00254953/step, 0.000368266 hours remaining, 210.503906 MB of memory in use. ENERGY: 99680 443.6347 1435.9897 1727.3640 83.7317 -236586.8613 23855.2672 93.4231 0.0000 25330.9433 -183616.5075 219.6831 -208947.4508 -183542.3059 221.0230 364.5341 397.5315 535233.6100 16.1847 15.8135 PRESSURE: 99720 80.7615 89.5224 116.664 16.8203 -129.154 8.18594 102.286 -5.45228 49.3058 GPRESSURE: 99720 101.203 -17.828 130.183 57.8527 -94.8816 81.7142 132.489 -77.8156 81.7337 PRESSAVG: 99720 50.2287 34.2943 66.9712 -16.4353 -72.6509 -71.954 102.214 -57.0832 34.1185 GPRESSAVG: 99720 54.7047 42.0776 59.2323 -21.5585 -79.9562 -72.8863 100.154 -55.7257 37.4665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99720 CPU: 262.148, 0.00255183/step Wall: 262.148, 0.00255183/step, 0.000340243 hours remaining, 210.503906 MB of memory in use. ENERGY: 99720 464.2505 1435.9343 1734.5043 80.9295 -236347.5856 23342.7263 91.9841 0.0000 25566.3448 -183630.9118 221.7246 -209197.2566 -183556.6136 221.1204 0.3043 29.3517 535537.9632 3.8988 4.0717 PRESSURE: 99760 -48.1679 -6.61076 114.597 -24.7409 -14.5245 -88.0261 121.548 -157.365 -126.677 GPRESSURE: 99760 7.12612 4.68216 82.88 -38.8806 12.2756 -174.854 126.633 -208.108 -121.533 PRESSAVG: 99760 8.40392 -22.779 111.027 -65.484 -111.486 -120.266 84.0485 -164.919 29.2824 GPRESSAVG: 99760 7.29541 -25.6395 118.363 -67.134 -109.968 -112.822 83.6778 -165.462 28.4637 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99760 CPU: 262.25, 0.00255314/step Wall: 262.25, 0.00255314/step, 0.000312051 hours remaining, 210.503906 MB of memory in use. ENERGY: 99760 490.4248 1434.3062 1727.6980 67.9157 -236160.6218 23340.5139 98.2522 0.0000 25401.7085 -183599.8025 220.2968 -209001.5110 -183522.3369 220.8445 -63.1230 -34.0438 535769.4899 -24.5997 -24.7364 PRESSURE: 99800 244.032 96.6347 -66.0794 102.563 -84.1912 -226.806 -48.1132 -301.169 -196.112 GPRESSURE: 99800 289.472 62.0118 -159.091 57.1973 -55.4434 -190.233 86.329 -288.47 -174.223 PRESSAVG: 99800 62.5652 30.5563 -35.1187 18.7235 14.678 -6.50626 -8.2224 -84.6414 -130.204 GPRESSAVG: 99800 68.4103 31.8959 -39.8081 24.4768 10.8233 -5.45087 2.40184 -88.1643 -132.402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99800 CPU: 262.353, 0.00256524/step Wall: 262.353, 0.00256524/step, 0.000285026 hours remaining, 210.503906 MB of memory in use. ENERGY: 99800 497.1924 1435.8329 1722.8021 76.3757 -236505.2288 23444.3251 94.1992 0.0000 25697.8229 -183536.6785 222.8648 -209234.5014 -183457.9833 221.5804 -12.0905 19.9352 535185.8009 -17.6535 -17.7229 PRESSURE: 99840 118.05 -167.782 -32.1002 -148.915 1.30317 22.4569 0.762434 -18.7818 47.0228 GPRESSURE: 99840 79.649 -220.034 -83.2976 -111.359 67.3433 36.3296 9.0904 -158.575 116.891 PRESSAVG: 99840 118.977 -71.9364 14.5604 -56.6389 -94.9423 -70.5712 36.8536 -125.863 -50.6272 GPRESSAVG: 99840 114.103 -73.8993 18.0995 -51.3229 -87.8062 -78.2299 39.281 -127.504 -51.7494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99840 CPU: 262.455, 0.00255305/step Wall: 262.455, 0.00255305/step, 0.000255305 hours remaining, 210.503906 MB of memory in use. ENERGY: 99840 480.5287 1367.3106 1712.1578 75.0793 -236371.6842 23466.8423 92.2490 0.0000 25638.6989 -183538.8175 222.3521 -209177.5164 -183459.1181 221.9083 55.4586 87.9612 534525.7510 -8.8642 -8.4843 PRESSURE: 99880 46.9214 48.174 -132.927 52.6266 109.623 7.22166 -83.3708 19.5484 22.1856 GPRESSURE: 99880 53.5486 14.4612 -157.667 39.6881 134.617 59.7964 0.21736 71.7605 84.8171 PRESSAVG: 99880 -10.5178 -87.5921 -26.3701 -75.4115 97.0751 70.558 17.7511 59.2473 9.67953 GPRESSAVG: 99880 -6.6512 -86.2461 -23.8866 -80.3781 93.1102 74.8601 8.67543 60.4479 8.54776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99880 CPU: 262.558, 0.00255901/step Wall: 262.558, 0.00255901/step, 0.000227467 hours remaining, 210.503906 MB of memory in use. ENERGY: 99880 470.9213 1407.5346 1736.0462 85.6044 -236226.1522 23514.9550 85.9570 0.0000 25446.3078 -183478.8260 220.6836 -208925.1337 -183407.7434 221.0318 59.5768 90.9941 534771.2018 32.0790 31.6689 PRESSURE: 99920 2.55295 0.174574 -110.876 -8.12996 -116.34 -124.686 -106.097 -73.509 -160.645 GPRESSURE: 99920 -37.7811 61.6378 -93.0409 -11.0259 -28.389 -64.2384 -123.729 -41.9766 -98.9738 PRESSAVG: 99920 -75.3226 -57.4278 -151.824 -63.6873 63.4033 -45.7388 -116.606 -13.6988 11.4082 GPRESSAVG: 99920 -79.2414 -53.9962 -157.864 -66.7193 70.004 -41.7239 -112.724 -12.9798 8.67802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99920 CPU: 262.66, 0.00255709/step Wall: 262.66, 0.00255708/step, 0.000198884 hours remaining, 210.503906 MB of memory in use. ENERGY: 99920 494.5060 1421.2329 1731.5824 78.9025 -236011.9741 23218.5428 86.0131 0.0000 25596.2454 -183384.9490 221.9839 -208981.1944 -183309.7526 221.3774 -91.4775 -55.0480 535782.3440 -0.1704 -0.1865 PRESSURE: 99960 -107.668 -62.1148 -22.1831 -65.0755 25.603 -27.254 -86.2524 15.0746 122.918 GPRESSURE: 99960 -73.9314 -48.853 -49.2824 -66.3978 100.13 -21.3988 -80.6926 9.65011 104.45 PRESSAVG: 99960 -15.9824 50.8741 23.0871 49.0738 42.5682 -42.6791 -19.9567 8.29979 31.8189 GPRESSAVG: 99960 -13.4682 41.5228 31.8392 60.3817 38.2146 -43.0172 -21.8759 3.98121 33.0322 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99960 CPU: 262.762, 0.00255823/step Wall: 262.762, 0.00255823/step, 0.000170549 hours remaining, 210.503906 MB of memory in use. ENERGY: 99960 474.0264 1387.2429 1737.1882 75.8765 -236063.5516 23394.1767 89.8126 0.0000 25542.0347 -183363.1937 221.5138 -208905.2284 -183289.5737 221.7880 13.6174 43.5496 535602.8606 19.4682 19.2595 PRESSURE: 100000 -359.227 123.201 129.266 121.342 -261.645 161.796 20.982 145.567 -58.2664 GPRESSURE: 100000 -292.081 146.992 116.862 120.381 -229.986 119.95 19.0917 171.767 -54.1409 PRESSAVG: 100000 -132.396 -5.46095 101.284 -16.2273 133.641 37.4997 22.6968 46.5297 36.6174 GPRESSAVG: 100000 -130.825 -1.28622 97.9325 -26.8996 127.782 37.1352 25.0339 52.031 42.7099 TIMING: 100000 CPU: 262.866, 0.00258873/step Wall: 262.866, 0.00258873/step, 0.000143818 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: 100000 502.8688 1451.0099 1735.4262 78.0389 -236107.6834 23113.6271 95.6825 0.0000 25781.8975 -183349.1325 223.5940 -209131.0300 -183274.8551 221.8019 -226.3795 -192.0694 536135.2310 12.6207 13.2222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 100040 -276.995 55.3867 -64.62 28.7861 87.8918 238.372 -190.401 171.576 -203.314 GPRESSURE: 100040 -267.367 -79.4798 -8.65127 186.679 158.284 253.42 -203.792 178.537 -191.442 PRESSAVG: 100040 -26.5921 133.05 11.7803 123.838 20.0955 41.5881 -115.147 6.0422 19.342 GPRESSAVG: 100040 -24.5431 124.862 5.20165 126.148 25.0434 34.4408 -115.123 14.8088 9.20642 TIMING: 100040 CPU: 263.007, 0.00354108/step Wall: 263.007, 0.00354108/step, 0.000157381 hours remaining, 210.503906 MB of memory in use. ENERGY: 100040 471.0658 1464.4949 1730.0593 81.7641 -235791.9315 23123.8684 89.9702 0.0000 25490.4562 -183340.2526 221.0665 -208830.7088 -183270.7104 222.3897 -130.8056 -100.1751 536178.2969 4.2818 3.2356 PRESSURE: 100080 149.476 39.8401 -92.1718 43.6888 106.678 62.6554 -139.236 -32.1919 315.148 GPRESSURE: 100080 211.441 9.29788 -56.6128 23.8509 136.476 124.665 -176.489 -64.5285 321.744 PRESSAVG: 100080 -59.8731 -47.8714 7.02057 -73.6684 62.7332 112.958 -71.1142 19.3166 -4.53983 GPRESSAVG: 100080 -69.3489 -40.3157 10.9176 -75.1315 68.6096 119.707 -69.9627 7.7457 -2.15568 TIMING: 100080 CPU: 263.11, 0.00257371/step Wall: 263.11, 0.00257371/step, 8.57903e-05 hours remaining, 210.503906 MB of memory in use. ENERGY: 100080 452.7570 1442.2332 1734.3479 78.8249 -235982.2871 23353.0539 86.9489 0.0000 25542.5042 -183291.6171 221.5178 -208834.1212 -183215.7227 222.1346 190.4339 223.2206 535303.4119 -0.5599 -0.9650 PRESSURE: 100120 -23.3289 -99.4534 88.7762 4.9834 -92.093 16.3606 40.756 -78.5075 -181.226 GPRESSURE: 100120 6.44638 -105.429 -9.00077 20.4045 -35.5346 70.0964 61.5915 -65.7086 -159.74 PRESSAVG: 100120 -24.8233 -55.4241 -60.3814 9.75238 -50.3012 95.0932 -102.885 0.430141 123.588 GPRESSAVG: 100120 -24.8541 -56.1162 -61.4266 1.01418 -54.209 100.771 -105.44 0.449815 127.322 TIMING: 100120 CPU: 263.213, 0.0025682/step Wall: 263.213, 0.00256819/step, 5.7071e-05 hours remaining, 210.503906 MB of memory in use. ENERGY: 100120 495.1238 1455.1240 1733.2905 73.6914 -236031.0564 23167.2766 88.7804 0.0000 25697.8514 -183319.9182 222.8651 -209017.7696 -183244.0289 221.8143 -98.8825 -62.9428 535174.7596 16.1546 16.0862 LDB: ============= START OF LOAD BALANCING ============== 266.751 LDB: ============== END OF LOAD BALANCING =============== 266.751 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 266.753 PRESSURE: 100160 -411.157 -4.45492 -143.883 136.909 -36.1229 -8.38358 -154.816 -25.708 -44.8113 GPRESSURE: 100160 -369.662 -60.1619 -179.414 136.788 -10.6541 -16.9882 -173.242 69.4894 -15.8276 PRESSAVG: 100160 -31.7016 15.1568 -27.3636 143.125 -77.0715 -5.34876 -65.6128 -71.273 157.567 GPRESSAVG: 100160 -26.7605 25.7056 -28.5506 143.343 -80.3756 -10.8425 -66.4171 -67.9992 154.844 TIMING: 100160 CPU: 263.317, 0.00261059/step Wall: 263.317, 0.00261059/step, 2.90066e-05 hours remaining, 208.121094 MB of memory in use. ENERGY: 100160 484.8808 1381.7661 1731.8696 76.4248 -235892.0230 23102.8582 84.6791 0.0000 25738.5736 -183290.9708 223.2183 -209029.5444 -183218.1344 222.4403 -164.0304 -132.0478 536309.2645 16.2647 15.9027 PRESSURE: 100200 -220.899 84.3162 -6.26704 201.521 -236.165 63.5834 85.6061 124.89 105.105 GPRESSURE: 100200 -154.206 27.301 31.5038 154.07 -197.769 102.252 74.7648 111.007 102.47 PRESSAVG: 100200 -94.7013 -22.3365 -35.6887 113.754 13.3396 38.2312 10.1875 63.9374 87.3762 GPRESSAVG: 100200 -95.1959 -28.2146 -32.324 121.319 11.7454 31.7244 11.7156 70.4517 89.5559 TIMING: 100200 CPU: 263.42, 0.00255403/step Wall: 263.42, 0.00255403/step, 0 hours remaining, 208.121094 MB of memory in use. ENERGY: 100200 476.8212 1423.9066 1719.6856 84.7095 -235903.2180 23283.3534 86.1138 0.0000 25572.3340 -183256.2939 221.7765 -208828.6279 -183185.8415 222.5547 -117.3194 -83.1685 536034.0465 2.0048 2.0351 TCL: Setting parameter langevintemp to 226 TCL: Setting parameter langevinpistontemp to 226 TCL: Running for 600 steps PRESSURE: 100200 -217.832 84.4557 -9.10481 201.661 -242.232 64.2437 82.7679 125.55 106.175 GPRESSURE: 100200 -153.99 27.2102 31.4593 153.979 -198.492 102.67 74.7198 111.425 102.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 100200 476.8212 1423.9066 1719.6856 84.7095 -235903.2186 23283.3533 86.1138 0.0000 25571.5574 -183257.0711 221.7698 -208828.6285 -183184.7156 221.7698 -117.9630 -83.4075 536034.0465 -117.9630 -83.4075 LDB: ============= START OF LOAD BALANCING ============== 267.013 LDB: Largest compute 5841 load 0.017746 is 14.7% of average load 0.121055 LDB: Average compute 0.001345 is 1.1% of average load 0.121055 LDB: TIME 267.016 LOAD: AVG 0.121055 MAX 0.167279 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 267.017 LOAD: AVG 0.121055 MAX 0.167279 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: TIME 267.017 LOAD: AVG 0.121055 MAX 0.167279 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 267.018 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 267.023 PRESSURE: 100240 -316.968 -84.4351 -50.8502 -17.6729 -316.615 -1.38334 61.9075 67.1002 10.7864 GPRESSURE: 100240 -263.575 -31.0698 -82.4239 -90.445 -290.173 -47.3803 104.407 136.71 46.3158 PRESSAVG: 100240 -82.9127 2.16043 -15.8242 88.2841 -146.08 -99.4556 94.0745 -17.3749 144.592 GPRESSAVG: 100240 -83.0583 -3.35566 -21.0108 90.6345 -144.753 -94.3534 89.7307 -19.8481 142.721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100240 CPU: 263.539, 0.00283405/step Wall: 263.539, 0.00283404/step, 0.000440851 hours remaining, 209.398438 MB of memory in use. ENERGY: 100240 470.4710 1462.3289 1709.0260 71.5983 -235564.1457 22941.1157 84.6573 0.0000 25589.6648 -183235.2835 221.9268 -208824.9483 -183162.3210 221.6277 -207.5990 -169.1442 536805.1085 -28.1336 -28.3635 PRESSURE: 100280 -10.3864 -83.0594 -108.957 -59.4313 49.0365 -55.0557 -38.29 -57.1717 192.054 GPRESSURE: 100280 51.731 -172.352 -112.158 -16.5221 48.3208 -31.6918 13.94 -32.3565 231.098 PRESSAVG: 100280 -63.8599 -25.2578 -109.251 20.8831 -152.358 -82.6948 -20.689 -52.6299 118.749 GPRESSAVG: 100280 -64.1521 -28.7673 -110.361 20.9534 -149.81 -84.2035 -21.962 -53.0747 116.12 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100280 CPU: 263.641, 0.00256331/step Wall: 263.641, 0.00256331/step, 0.000370256 hours remaining, 209.468750 MB of memory in use. ENERGY: 100280 454.5132 1416.0037 1731.8898 92.0629 -235952.9893 23379.4307 87.0528 0.0000 25664.0561 -183127.9800 222.5720 -208792.0361 -183055.6774 222.0386 76.9015 110.3832 535776.3462 -32.4897 -32.6141 PRESSURE: 100320 19.6512 -4.47774 -95.5541 -89.7033 -125.709 22.5976 -76.6485 -23.1988 231.294 GPRESSURE: 100320 45.1165 -21.0705 -84.4409 -41.9148 -70.8955 86.8243 -72.992 -78.8133 245.738 PRESSAVG: 100320 -17.3865 27.77 31.1026 -1.14871 -8.75169 23.6596 80.1363 -5.98066 147.693 GPRESSAVG: 100320 -20.6895 31.5615 36.6022 -2.29822 -11.9772 30.6566 82.5996 -13.7946 154.311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100320 CPU: 263.744, 0.00256104/step Wall: 263.744, 0.00256104/step, 0.000341472 hours remaining, 209.468750 MB of memory in use. ENERGY: 100320 482.0700 1381.5454 1744.5346 77.6903 -236137.9570 23325.0802 92.5554 0.0000 25885.6348 -183148.8462 224.4936 -209034.4810 -183075.4757 222.7842 41.7452 73.3195 535491.7840 40.5183 40.5481 PRESSURE: 100360 -116.163 -34.7936 61.4438 -86.5716 195.246 -141.417 -63.758 -96.4752 -19.2524 GPRESSURE: 100360 -99.6986 -8.47265 -16.7613 -46.1972 256.746 -63.7431 -37.295 -133.361 19.7427 PRESSAVG: 100360 -28.8695 -0.754652 41.9355 -75.4552 -20.2355 15.3577 -11.3361 11.3063 110.551 GPRESSAVG: 100360 -30.395 6.77199 36.3961 -77.5158 -21.7407 9.62453 -6.98695 18.2533 112.82 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100360 CPU: 263.846, 0.00255837/step Wall: 263.846, 0.00255837/step, 0.000312689 hours remaining, 209.468750 MB of memory in use. ENERGY: 100360 489.3103 1430.2412 1730.5917 73.4012 -235892.2018 23243.4789 96.9050 0.0000 25700.9309 -183127.3425 222.8918 -208828.2734 -183046.8099 223.5179 19.9433 58.9299 535245.3779 20.4821 20.2280 PRESSURE: 100400 -118.908 56.0825 58.6564 69.8178 -21.88 66.9562 -103.104 129.671 202.857 GPRESSURE: 100400 -142.025 56.1158 -0.499914 15.0141 75.8105 72.6221 -112.924 178.115 228.772 PRESSAVG: 100400 -48.2872 -27.4353 35.0617 -50.6619 -122.184 -19.272 -116.468 45.7291 106.382 GPRESSAVG: 100400 -49.1246 -33.7858 31.4073 -49.3851 -118.249 -22.219 -117.393 47.9966 104.299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100400 CPU: 263.948, 0.00256056/step Wall: 263.948, 0.00256056/step, 0.000284506 hours remaining, 209.468750 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: 100400 463.7972 1444.3760 1711.7144 87.3914 -235870.0564 23317.5013 93.1196 0.0000 25688.1156 -183064.0408 222.7807 -208752.1565 -182991.4349 222.4653 20.6895 54.1861 534991.7587 -21.3631 -21.0247 PRESSURE: 100440 -266.363 -174.532 -10.1304 -95.4373 46.8121 94.3435 -86.5783 96.7011 -67.8208 GPRESSURE: 100440 -256.928 -217.884 -37.0018 -44.5551 140.498 120.413 -70.3057 119.698 -53.3962 PRESSAVG: 100440 -65.223 -2.98576 29.038 64.1115 39.6735 28.7666 -99.641 70.434 53.3239 GPRESSAVG: 100440 -63.2526 1.7491 36.8744 58.5249 40.4987 32.4423 -102.573 66.4934 50.4314 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100440 CPU: 264.051, 0.00255616/step Wall: 264.051, 0.00255616/step, 0.000255616 hours remaining, 209.468750 MB of memory in use. ENERGY: 100440 481.1481 1419.7752 1733.6645 82.1638 -235666.0204 23130.1495 93.5337 0.0000 25675.3984 -183050.1872 222.6704 -208725.5855 -182978.1526 222.7525 -95.7905 -56.6087 535176.4013 9.2582 9.2258 PRESSURE: 100480 -357.121 92.0153 -30.2591 171.801 -92.0463 50.9412 -3.7461 22.7435 161.609 GPRESSURE: 100480 -286.057 6.32336 -94.6533 217.478 -59.4893 3.45399 -40.1889 44.9415 162.104 PRESSAVG: 100480 -131.007 -28.8548 1.68185 37.2917 92.2316 61.131 -31.4222 43.8032 114.639 GPRESSAVG: 100480 -128.966 -25.8905 9.94628 39.1528 90.273 54.6638 -33.4479 47.6333 115.143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100480 CPU: 264.153, 0.00256315/step Wall: 264.153, 0.00256315/step, 0.000227836 hours remaining, 209.468750 MB of memory in use. ENERGY: 100480 478.9037 1439.0084 1731.9049 78.1016 -235379.9276 23022.0417 85.9408 0.0000 25617.5524 -182926.4742 222.1687 -208544.0266 -182851.3608 222.7803 -95.8528 -61.1476 535309.3721 25.2877 25.4836 PRESSURE: 100520 -214.147 57.6253 -167.643 96.9375 133.22 168.061 -71.1339 181.841 -46.5749 GPRESSURE: 100520 -183.693 87.2924 -168.243 167.913 168.231 144.538 -19.9111 241.34 -4.01834 PRESSAVG: 100520 86.2878 32.6092 -80.4773 96.0769 -65.684 67.2396 -10.2703 61.0079 -62.855 GPRESSAVG: 100520 88.7687 30.3166 -91.7433 99.2062 -70.209 70.4686 -12.072 52.1349 -61.2987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100520 CPU: 264.256, 0.00257137/step Wall: 264.256, 0.00257138/step, 0.000199996 hours remaining, 209.468750 MB of memory in use. ENERGY: 100520 501.0311 1409.4150 1724.7380 75.2342 -235395.7772 23021.1271 81.6538 0.0000 25637.9011 -182944.6769 222.3452 -208582.5781 -182870.7915 222.3485 -42.5005 -6.4932 535599.7333 -14.0837 -14.2463 PRESSURE: 100560 -38.4903 42.6646 88.72 74.5433 -34.6704 -57.5574 215.029 41.497 -73.3464 GPRESSURE: 100560 24.1282 44.9085 94.5234 133.377 -50.2341 -102.71 200.534 51.8748 -13.3807 PRESSAVG: 100560 9.39799 115.674 -83.9755 145.838 24.8765 -15.5474 33.3458 39.2232 -62.5336 GPRESSAVG: 100560 4.19594 114.674 -78.6916 141.654 26.9275 -15.5367 35.9744 42.4175 -59.4414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100560 CPU: 264.359, 0.00256474/step Wall: 264.359, 0.00256473/step, 0.000170982 hours remaining, 209.468750 MB of memory in use. ENERGY: 100560 501.8028 1454.7630 1715.8364 80.0070 -235559.6408 23149.4903 84.9359 0.0000 25650.4506 -182922.3547 222.4540 -208572.8053 -182847.1523 222.6638 -48.8357 -13.1622 535348.7523 -9.4197 -9.4393 PRESSURE: 100600 244.48 107.242 -124.631 63.5306 25.0715 -11.3334 -51.6128 75.2889 249.693 GPRESSURE: 100600 291.11 61.0068 -177.319 86.7575 35.7659 -27.0358 -54.1782 26.4377 284.659 PRESSAVG: 100600 50.507 178.711 -46.3052 170.791 -78.6238 9.31946 56.85 113.17 41.8505 GPRESSAVG: 100600 55.7457 173.684 -42.0614 173.687 -81.0229 14.1241 59.677 112.718 38.6806 TIMING: 100600 CPU: 264.46, 0.00254588/step Wall: 264.46, 0.00254588/step, 0.000141438 hours remaining, 209.468750 MB of memory in use. ENERGY: 100600 484.0098 1481.1338 1735.6388 72.5138 -236164.8213 23618.8501 96.5466 0.0000 25791.4413 -182884.6871 223.6768 -208676.1284 -182811.4118 223.1528 173.0816 203.8452 534212.5802 4.5779 4.4678 PRESSURE: 100640 -45.4526 196.285 -4.52702 113.72 -88.1922 9.92268 -1.19062 23.539 19.8877 GPRESSURE: 100640 -18.9022 174.938 -8.60898 193.843 -51.9672 65.4536 35.43 62.0279 58.8391 PRESSAVG: 100640 3.52946 99.0954 -13.6578 36.1079 -9.44076 -55.059 23.2614 -3.6499 46.7618 GPRESSAVG: 100640 1.65716 108.911 -20.107 31.4985 -9.6927 -56.0184 21.7569 -1.6414 48.0666 TIMING: 100640 CPU: 264.563, 0.00255915/step Wall: 264.563, 0.00255914/step, 0.00011374 hours remaining, 209.468750 MB of memory in use. ENERGY: 100640 481.2068 1373.1649 1746.1638 78.3641 -235255.6989 23062.2465 82.6126 0.0000 25585.0925 -182846.8478 221.8872 -208431.9403 -182776.0510 222.7643 -37.9190 -4.0101 534344.8823 13.6168 13.3437 PRESSURE: 100680 -240.893 148.938 -0.348398 86.9093 -49.86 130.905 -11.1754 89.6679 -84.8471 GPRESSURE: 100680 -228.246 169.274 17.7018 100.397 -20.7997 77.3226 -28.3119 203.743 -24.7985 PRESSAVG: 100680 11.4075 178.826 42.4211 103.5 -46.151 82.3654 31.7802 61.9591 -1.43723 GPRESSAVG: 100680 8.40537 183.105 44.3913 99.8371 -40.5193 79.5441 29.0545 62.8993 -4.61437 TIMING: 100680 CPU: 264.665, 0.00256776/step Wall: 264.665, 0.00256776/step, 8.55919e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 100680 470.0994 1431.5579 1731.4085 76.1511 -235213.7288 23009.3567 79.4826 0.0000 25592.3247 -182823.3478 221.9499 -208415.6725 -182749.7349 223.3912 -125.2001 -91.2813 535307.5561 -12.0602 -12.2428 PRESSURE: 100720 -134.2 -2.19723 -61.1268 -41.6122 93.144 74.8168 -75.5849 21.9783 0.83323 GPRESSURE: 100720 -120.578 -9.11546 -18.0342 -56.5974 175.94 50.5157 -156.384 16.9311 13.5763 PRESSAVG: 100720 -159.156 89.6506 -83.7245 33.6998 51.3651 105.009 -97.3448 54.761 32.9144 GPRESSAVG: 100720 -159.01 80.3822 -81.4388 45.6736 44.12 108.537 -93.8363 53.2811 40.1222 TIMING: 100720 CPU: 264.768, 0.00256424/step Wall: 264.768, 0.00256424/step, 5.69831e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 100720 478.3155 1429.4563 1725.4367 81.8662 -235543.3047 23138.5161 89.3915 0.0000 25742.3166 -182858.0057 223.2507 -208600.3224 -182786.7905 223.2084 -13.4076 22.9796 534973.8161 -24.9587 -24.9226 PRESSURE: 100760 -152.464 123.242 -76.4059 121.645 -154.095 195.462 -83.8244 151.63 190.053 GPRESSURE: 100760 -126.383 91.9956 -92.0349 83.2543 -83.6742 116.657 -89.7072 162.537 211.601 PRESSAVG: 100760 -15.9009 29.8528 -26.0049 22.0989 -8.12933 58.2726 -47.1731 4.81829 67.8362 GPRESSAVG: 100760 -15.6878 31.5831 -23.7623 21.1329 -2.83167 54.7665 -45.3918 3.61094 63.3782 TIMING: 100760 CPU: 264.87, 0.00255515/step Wall: 264.87, 0.00255515/step, 2.83905e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 100760 493.6123 1384.8358 1717.9849 73.6531 -235462.0653 23102.1052 93.6318 0.0000 25699.4721 -182896.7701 222.8791 -208596.2422 -182822.5434 222.8231 -38.8353 0.5145 535080.0043 14.6020 14.9529 PRESSURE: 100800 -65.8278 125.134 -124.78 146.222 10.1538 -89.4443 -45.3729 -64.375 206.826 GPRESSURE: 100800 -68.811 115.371 -100.158 92.2308 131.151 -88.1202 -50.3181 -92.8483 193.253 PRESSAVG: 100800 -52.7299 35.1954 -109.864 40.8177 -18.4885 73.8331 -68.535 61.0064 150.408 GPRESSAVG: 100800 -56.3837 30.7267 -108.51 43.5181 -12.8845 80.0268 -75.0063 60.4413 148.633 TIMING: 100800 CPU: 264.973, 0.00255606/step Wall: 264.973, 0.00255606/step, 0 hours remaining, 209.468750 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: 100800 460.8430 1443.0246 1718.5129 83.2534 -235575.8059 23176.2226 81.7300 0.0000 25703.6816 -182908.5378 222.9157 -208612.2194 -182838.2740 222.5388 50.3839 85.1975 535035.4951 26.3967 26.4550 TCL: Setting parameter langevintemp to 227 TCL: Setting parameter langevinpistontemp to 227 TCL: Running for 600 steps PRESSURE: 100800 -63.6162 123.477 -124.595 144.565 11.7064 -91.0121 -45.1876 -65.9419 200.632 GPRESSURE: 100800 -69.3006 115.176 -99.7735 92.0357 130.724 -87.9473 -49.9338 -92.6746 193.113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100800 460.8430 1443.0246 1718.5129 83.2534 -235575.8069 23176.2226 81.7300 0.0000 25702.9085 -182909.3119 222.9090 -208612.2204 -182835.8548 222.9090 49.5742 84.8455 535035.4951 49.5742 84.8455 PRESSURE: 100840 -76.3957 87.8594 -119.458 92.2267 -140.077 -144.167 -40.5987 -82.0633 -42.9607 GPRESSURE: 100840 -54.9882 59.0736 -192.671 95.0414 -106.659 -119.649 42.1822 -146.4 3.19335 PRESSAVG: 100840 40.0009 74.2913 -36.3524 85.6381 -121.834 -96.1098 52.9942 -41.3308 30.4931 GPRESSAVG: 100840 46.0482 75.4813 -41.493 91.2414 -129.325 -100.399 55.2965 -45.7781 32.0197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100840 CPU: 265.081, 0.00255941/step Wall: 265.081, 0.00255941/step, 0.000398131 hours remaining, 209.468750 MB of memory in use. ENERGY: 100840 478.1127 1392.1730 1730.5976 73.0621 -235279.6679 23002.6845 87.4870 0.0000 25694.5371 -182821.0141 222.8364 -208515.5511 -182741.6491 223.0747 -86.4778 -52.8181 535490.3313 -17.1135 -17.0858 PRESSURE: 100880 59.9068 18.8051 36.0149 4.32598 -66.9616 -169.103 38.6308 -137.446 136.07 GPRESSURE: 100880 139.032 -37.228 -2.3825 -13.8255 -97.1695 -84.6271 7.26276 -133.035 196.412 PRESSAVG: 100880 -54.8968 65.5432 -25.0041 59.4611 -10.1515 -69.5822 16.4274 -15.3786 90.7844 GPRESSAVG: 100880 -52.0992 68.2893 -27.8294 48.2891 -10.7716 -69.7916 24.7994 -13.2854 88.5647 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100880 CPU: 265.183, 0.00255933/step Wall: 265.183, 0.00255933/step, 0.000369681 hours remaining, 209.468750 MB of memory in use. ENERGY: 100880 489.1102 1422.0291 1725.6181 80.2518 -235652.4205 23311.1437 83.6571 0.0000 25826.3400 -182714.2704 223.9794 -208540.6105 -182645.6668 223.1183 43.0051 79.4250 535360.5919 8.5787 8.5646 PRESSURE: 100920 -299.466 -13.0704 -71.4218 -36.5049 -49.6163 115.613 -138.422 122.263 -27.9416 GPRESSURE: 100920 -267.711 61.8185 -77.6608 -7.97956 -42.2166 56.4515 -177.097 109.927 38.0139 PRESSAVG: 100920 -3.58993 17.8407 -34.7965 0.872266 -33.0943 8.40776 -68.1576 22.4247 131.447 GPRESSAVG: 100920 -8.99016 12.4156 -29.8412 -4.5885 -27.6275 14.1584 -80.7544 21.7578 130.437 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100920 CPU: 265.285, 0.00255133/step Wall: 265.285, 0.00255133/step, 0.000340177 hours remaining, 209.468750 MB of memory in use. ENERGY: 100920 516.3844 1422.0017 1742.9219 71.0987 -235348.9432 22969.7142 84.6874 0.0000 25817.7622 -182724.3727 223.9050 -208542.1349 -182654.8336 223.6668 -125.6748 -90.6378 535431.0643 31.5874 31.2733 PRESSURE: 100960 -362.812 70.7725 132.877 34.6991 382.529 71.4055 54.2085 66.7757 -48.8058 GPRESSURE: 100960 -290.639 16.3557 58.4733 40.7235 374.329 69.8703 84.3053 -23.8128 -9.14298 PRESSAVG: 100960 -93.2753 59.721 24.2236 24.0334 128.105 -61.2312 -52.6073 -70.2096 -82.5147 GPRESSAVG: 100960 -97.3808 60.7622 18.9607 23.6837 129.986 -67.6682 -51.1752 -67.4343 -81.2196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100960 CPU: 265.387, 0.00255146/step Wall: 265.387, 0.00255146/step, 0.000311845 hours remaining, 209.468750 MB of memory in use. ENERGY: 100960 484.1094 1408.5199 1718.4270 78.3301 -235284.7991 23115.7313 85.0997 0.0000 25717.5423 -182677.0394 223.0359 -208394.5817 -182602.6441 222.8897 -9.6961 24.8490 534932.2796 -15.8948 -16.2048 PRESSURE: 101000 9.98901 -33.9423 -62.228 8.34723 58.401 22.2194 -76.8657 3.66852 -0.305413 GPRESSURE: 101000 59.8504 -102.217 -19.2447 118.298 96.2623 11.4649 -11.6077 16.083 6.9078 PRESSAVG: 101000 -104.086 4.56639 22.5175 2.97144 148.688 63.9107 -19.0235 66.9896 3.26944 GPRESSAVG: 101000 -98.4064 5.86792 27.8125 16.5498 144.132 73.7801 -20.4218 63.8134 2.08445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101000 CPU: 265.491, 0.00259486/step Wall: 265.491, 0.00259486/step, 0.000288318 hours remaining, 209.468750 MB of memory in use. ENERGY: 101000 493.0883 1447.3198 1733.7794 70.1262 -235216.8431 23017.6045 91.9949 0.0000 25704.2868 -182658.6433 222.9209 -208362.9300 -182590.5128 223.7573 22.6949 54.3402 535311.3398 15.9570 15.9366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101040 309.093 97.5855 36.19 192.83 344.155 89.5445 161.894 57.379 -18.2007 GPRESSURE: 101040 337.053 43.5336 -26.135 218.229 388.194 43.8954 157.701 36.2635 18.8737 PRESSAVG: 101040 50.5223 25.748 -79.1224 104.022 39.3878 55.9309 -30.479 22.505 -119.1 GPRESSAVG: 101040 47.5676 23.8825 -80.1667 94.0487 38.2528 37.9199 -23.3578 36.4937 -115.595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101040 CPU: 265.628, 0.00342388/step Wall: 265.628, 0.00342388/step, 0.000342388 hours remaining, 209.468750 MB of memory in use. ENERGY: 101040 479.5017 1475.6974 1717.0930 75.9760 -235564.7578 23277.4774 91.2976 0.0000 25858.7687 -182588.9461 224.2607 -208447.7148 -182515.9200 223.9140 211.6822 248.0402 534644.4415 -9.7299 -9.9249 PRESSURE: 101080 -116.42 38.8649 -187.578 95.9567 -13.668 97.6617 -52.7685 104.564 -49.0086 GPRESSURE: 101080 -20.605 -12.0443 -149.405 103.182 47.3966 55.1037 -47.1085 178.634 -103.547 PRESSAVG: 101080 -40.7633 141.231 -111.608 207.067 139.099 76.5775 30.275 61.5846 -71.9689 GPRESSAVG: 101080 -35.733 150.898 -109.076 208.66 133.758 84.8785 29.7218 59.2638 -71.4552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101080 CPU: 265.73, 0.00256542/step Wall: 265.73, 0.00256542/step, 0.000228037 hours remaining, 209.468750 MB of memory in use. ENERGY: 101080 465.0996 1453.8301 1724.1644 74.9126 -235103.3296 22902.0497 92.6119 0.0000 25852.0463 -182538.6150 224.2024 -208390.6613 -182461.4190 224.0596 -59.6987 -25.5851 535690.6953 8.7890 8.8565 PRESSURE: 101120 263.682 -177.242 -160.661 -143.951 199.849 -12.6877 -46.9189 -21.1495 -129.645 GPRESSURE: 101120 283.797 -201.27 -202.332 -203.736 238.727 -103.48 -31.9073 26.3386 -79.3798 PRESSAVG: 101120 -13.4351 35.1669 -87.0889 83.7095 8.4797 95.9477 42.7584 98.1757 -17.39 GPRESSAVG: 101120 -18.755 25.0539 -86.0705 78.6997 15.3035 97.028 41.1497 91.0954 -17.9807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101120 CPU: 265.833, 0.00257255/step Wall: 265.833, 0.00257255/step, 0.000200087 hours remaining, 209.468750 MB of memory in use. ENERGY: 101120 504.7271 1441.2612 1738.9328 71.7701 -235213.9206 23154.1916 91.7417 0.0000 25746.9372 -182464.3588 223.2908 -208211.2961 -182393.6679 223.7208 111.2956 147.7150 535294.4580 -7.4485 -7.1441 PRESSURE: 101160 129.241 -45.0523 35.4548 -10.5047 -140.427 128.077 62.9535 142.964 50.6199 GPRESSURE: 101160 180.507 37.429 -11.4061 -46.7514 -93.3283 81.5964 131.717 195.889 48.144 PRESSAVG: 101160 -99.5585 -86.4453 -102.301 -54.7172 148.403 47.3036 -45.3935 49.9712 -3.06825 GPRESSAVG: 101160 -95.7397 -84.0668 -103.272 -48.657 149.793 38.3849 -45.7503 61.5067 -10.2941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101160 CPU: 265.936, 0.00257205/step Wall: 265.936, 0.00257205/step, 0.00017147 hours remaining, 209.468750 MB of memory in use. ENERGY: 101160 460.1598 1439.0403 1716.6790 81.9200 -235183.3449 23069.9420 91.4182 0.0000 25893.3158 -182430.8698 224.5603 -208324.1857 -182355.9804 224.0735 13.1445 45.1074 535751.8829 15.2588 14.5863 PRESSURE: 101200 -45.8538 67.2169 -59.4531 67.1006 41.5103 154.198 -36.3861 191.618 69.4997 GPRESSURE: 101200 -32.0281 -8.70897 -35.609 118.149 64.9156 188.629 -69.4851 138.233 129.687 PRESSAVG: 101200 37.5869 61.4059 -58.3017 81.6227 -51.8444 96.2338 -35.2584 121.799 96.7848 GPRESSAVG: 101200 38.4129 66.4446 -65.918 82.0638 -58.5011 108.307 -28.8387 109.481 103.155 TIMING: 101200 CPU: 266.04, 0.00258604/step Wall: 266.04, 0.00258604/step, 0.000143669 hours remaining, 209.468750 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: 101200 485.5297 1432.6427 1736.1102 76.0974 -235131.1083 23082.8364 83.0578 0.0000 25851.4780 -182383.3560 224.1974 -208234.8341 -182313.1161 224.3598 21.7187 54.1916 535898.7397 27.5091 27.6889 PRESSURE: 101240 35.6078 -6.98172 -120.898 -143.966 -164.662 105.169 -118.17 108.914 -118.159 GPRESSURE: 101240 36.5935 22.8281 -162.351 -183.554 -160.403 152.202 5.18326 105.031 -29.8266 PRESSAVG: 101240 17.5323 117.155 -10.2602 53.5851 -85.0067 104.504 6.62323 128.084 27.2815 GPRESSAVG: 101240 12.3704 115.231 -0.616312 49.1913 -84.5226 100.878 -5.66208 131.578 31.6522 TIMING: 101240 CPU: 266.143, 0.00257737/step Wall: 266.143, 0.00257737/step, 0.00011455 hours remaining, 209.468750 MB of memory in use. ENERGY: 101240 478.8882 1438.6338 1737.4959 83.3895 -234990.5533 22888.8645 89.2625 0.0000 25956.3950 -182317.6238 225.1073 -208274.0188 -182245.9062 224.6909 -82.4042 -51.2120 536289.0341 -13.3977 -13.5000 PRESSURE: 101280 -169.851 91.5961 -111.724 -147.363 -89.924 110.693 -157.918 83.256 167.546 GPRESSURE: 101280 -163.371 76.0017 -90.6493 -113.394 -25.3954 68.2555 -131.611 220.988 199.629 PRESSAVG: 101280 -38.6674 105.17 -81.2845 -101.72 -90.9151 217.9 -105.972 205.341 73.4114 GPRESSAVG: 101280 -37.0829 101.864 -93.2508 -95.2632 -90.2525 216.317 -93.1125 200.195 71.3244 TIMING: 101280 CPU: 266.246, 0.00256989/step Wall: 266.246, 0.00256989/step, 8.5663e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 101280 484.4878 1427.2572 1749.0610 81.7338 -235203.1282 23100.5888 94.1661 0.0000 25990.3223 -182275.5110 225.4016 -208265.8333 -182200.3624 224.9458 -30.7430 3.6209 536092.9291 -18.7237 -18.6703 PRESSURE: 101320 -243.318 101.382 76.3659 -91.7988 -101.611 213.85 -70.0577 108.266 -180.423 GPRESSURE: 101320 -188.599 101.447 48.6821 -67.8803 -70.9377 230.917 -69.2421 10.301 -151.862 PRESSAVG: 101320 -17.9415 14.3501 -18.1333 -215.014 6.99951 109.641 -103.631 46.9252 113.35 GPRESSAVG: 101320 -12.5893 13.6604 -13.7209 -214.776 3.60523 112.022 -105.968 44.8392 113.052 TIMING: 101320 CPU: 266.349, 0.00257404/step Wall: 266.349, 0.00257404/step, 5.72009e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 101320 462.6832 1455.1331 1728.3732 82.6655 -234898.7843 22824.4806 92.0242 0.0000 25989.6988 -182263.7258 225.3961 -208253.4246 -182188.4922 225.0302 -175.1171 -137.1329 535980.4464 34.1359 34.6892 PRESSURE: 101360 -123.472 2.1704 1.81337 -123.456 17.248 71.1137 -168.403 -108.538 -60.9672 GPRESSURE: 101360 -72.0451 -29.8433 -32.8308 -150.905 93.7631 50.3233 -117.995 -48.1459 -79.027 PRESSAVG: 101360 -69.6085 65.9538 33.0925 -105.156 68.5568 172.974 -155.934 25.2373 -93.1445 GPRESSAVG: 101360 -73.483 59.907 25.0732 -103.295 75.0354 170.356 -155.599 30.9491 -95.1224 TIMING: 101360 CPU: 266.452, 0.00257418/step Wall: 266.452, 0.00257418/step, 2.8602e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 101360 460.3871 1456.8021 1718.5953 62.2998 -234984.8178 22977.3897 89.2484 0.0000 26015.5200 -182204.5754 225.6201 -208220.0954 -182129.2085 224.9142 -55.7305 -19.1030 536780.5605 -31.3987 -31.1900 PRESSURE: 101400 215.905 86.366 -155.672 85.3005 35.7495 127.384 -217.025 -37.9731 40.7047 GPRESSURE: 101400 276.209 54.7451 -107.674 176.138 66.8792 38.0292 -187.159 -8.01288 53.5984 PRESSAVG: 101400 54.6863 16.2362 -30.1568 -40.7461 72.1486 92.5245 -145.175 -80.3087 -74.4901 GPRESSAVG: 101400 55.2541 21.9316 -19.5518 -46.7314 68.8806 92.2071 -151.896 -78.5636 -72.7954 TIMING: 101400 CPU: 266.554, 0.00256168/step Wall: 266.554, 0.00256168/step, 0 hours remaining, 209.468750 MB of memory in use. ENERGY: 101400 463.5553 1413.8445 1732.4338 70.8196 -235092.3081 23137.8575 88.0381 0.0000 26003.0946 -182182.6647 225.5123 -208185.7593 -182104.2620 225.4914 97.4530 132.2290 535756.2364 17.4483 17.1131 TCL: Setting parameter langevintemp to 228 TCL: Setting parameter langevinpistontemp to 228 TCL: Running for 600 steps PRESSURE: 101400 216.428 87.5699 -153.461 86.5042 35.5274 127.668 -214.814 -37.6882 40.8889 GPRESSURE: 101400 276.384 54.8875 -107.312 176.28 67.529 37.6611 -186.796 -8.38052 53.6227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 101400 463.5553 1413.8445 1732.4338 70.8196 -235092.3081 23137.8575 88.0381 0.0000 26002.3142 -182183.4451 225.5056 -208185.7593 -182109.4422 225.5056 97.6147 132.5120 535756.2364 97.6147 132.5120 PRESSURE: 101440 151.917 125.583 -102.546 146.058 70.1686 131.443 -38.9242 16.1419 -19.2766 GPRESSURE: 101440 192.373 105.562 -99.794 95.6619 75.1654 202.437 -34.3795 -3.62523 28.6836 PRESSAVG: 101440 110.611 62.6509 -133.474 71.4764 -6.84323 102.635 -127.295 -39.0549 -30.626 GPRESSAVG: 101440 114.708 63.1355 -134.744 74.585 -6.49029 100.081 -132.271 -42.4284 -34.6611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101440 CPU: 266.663, 0.00258044/step Wall: 266.663, 0.00258045/step, 0.000401403 hours remaining, 209.468750 MB of memory in use. ENERGY: 101440 467.6549 1436.1166 1748.7123 77.7299 -235015.1895 23155.2486 95.4292 0.0000 25826.8392 -182207.4588 223.9837 -208034.2980 -182135.8787 225.1885 67.6029 98.7408 536259.1333 24.3807 24.5190 PRESSURE: 101480 -71.1564 -68.7487 -58.2819 -23.4696 -31.6571 40.7101 30.3989 28.6234 -89.9909 GPRESSURE: 101480 -5.17693 -82.7634 -20.4815 -63.2407 -43.823 34.4486 -0.301624 67.4594 -36.04 PRESSAVG: 101480 31.6777 11.8582 -159.803 61.2919 -37.1245 87.52 -79.4082 17.8984 13.301 GPRESSAVG: 101480 24.8055 14.2295 -150.096 56.5593 -37.2659 96.1586 -78.4143 23.8698 20.5481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101480 CPU: 266.767, 0.00258999/step Wall: 266.767, 0.00258999/step, 0.00037411 hours remaining, 209.468750 MB of memory in use. ENERGY: 101480 475.0592 1403.9725 1746.9385 87.4113 -234823.0201 22805.7704 94.8932 0.0000 25968.1641 -182240.8109 225.2094 -208208.9750 -182161.0960 224.5378 -64.2681 -28.3467 536492.2727 2.6181 2.6959 PRESSURE: 101520 15.9147 23.5948 -74.9496 75.037 41.1218 -26.1435 5.48217 102.189 71.2604 GPRESSURE: 101520 32.0309 33.2885 -38.5041 10.4459 106.674 -102.781 -35.9985 94.8026 86.5333 PRESSAVG: 101520 -5.19988 -12.5992 -165.041 26.3449 -104.625 -3.37726 -84.9849 64.0789 62.2544 GPRESSAVG: 101520 2.03372 -13.9116 -174.964 26.5486 -103.806 -5.01138 -76.4823 56.5087 53.5453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101520 CPU: 266.869, 0.00257257/step Wall: 266.869, 0.00257257/step, 0.000343009 hours remaining, 209.468750 MB of memory in use. ENERGY: 101520 444.5545 1434.6040 1735.0271 80.9985 -235015.3877 23059.9278 84.7087 0.0000 26044.3125 -182131.2546 225.8698 -208175.5670 -182058.3760 224.4881 42.7656 75.0793 536871.7474 -15.8568 -16.0756 PRESSURE: 101560 -69.9962 129.408 -69.4676 161.776 -302.595 72.7145 -22.157 197.977 -179.354 GPRESSURE: 101560 -54.8979 123.579 -60.4168 191.69 -244.296 42.033 -57.0428 182.281 -153.959 PRESSAVG: 101560 191.807 43.8434 -61.9118 82.6616 -48.1411 -52.4202 3.58386 83.862 -51.2332 GPRESSAVG: 101560 189.116 42.1046 -55.0175 86.2348 -49.8797 -48.6536 -7.1354 76.2692 -45.1364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101560 CPU: 266.972, 0.00257114/step Wall: 266.972, 0.00257115/step, 0.000314251 hours remaining, 209.468750 MB of memory in use. ENERGY: 101560 477.9888 1462.6208 1734.4227 74.7204 -234673.9689 22873.9775 85.7701 0.0000 25845.9555 -182118.5132 224.1495 -207964.4687 -182042.2893 224.8974 -183.9817 -151.0509 537255.9330 30.8110 31.3666 PRESSURE: 101600 68.133 -53.5395 -69.0992 -17.3022 -238.942 33.6084 -45.683 56.1509 -205.732 GPRESSURE: 101600 47.5532 -87.1343 -70.2931 -45.5403 -161.177 39.7832 7.50402 16.6244 -177.03 PRESSAVG: 101600 62.2488 19.0698 -38.083 67.403 -131.055 -119.34 2.63897 -34.9119 -40.2919 GPRESSAVG: 101600 57.7425 26.9551 -47.751 70.6681 -129.522 -129.3 13.3574 -18.9471 -38.3532 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101600 CPU: 267.075, 0.00257872/step Wall: 267.075, 0.00257872/step, 0.000286525 hours remaining, 209.468750 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: 101600 468.2321 1465.3758 1747.6235 69.9292 -234806.0388 22923.5625 83.6104 0.0000 25943.5010 -182104.2043 224.9955 -208047.7053 -182025.1810 225.0419 -125.5136 -96.8845 537274.4569 -36.3660 -36.7109 PRESSURE: 101640 16.3418 28.192 -0.280682 27.4953 187.939 -142.141 -39.9374 -203.204 -41.2108 GPRESSURE: 101640 30.9608 7.8528 8.15921 164.026 241.958 -27.7735 -58.6627 -248.604 1.56657 PRESSAVG: 101640 37.9654 -3.15765 -77.8449 -7.82649 -94.6475 17.1245 -79.831 -9.04538 66.5017 GPRESSAVG: 101640 41.172 -1.95479 -77.2594 -15.1939 -96.2736 11.5791 -76.1898 -13.4944 65.9645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101640 CPU: 267.178, 0.00255946/step Wall: 267.178, 0.00255946/step, 0.000255946 hours remaining, 209.468750 MB of memory in use. ENERGY: 101640 452.7158 1426.1767 1726.4075 71.8262 -235176.0808 23260.0775 97.9024 0.0000 26076.7348 -182064.2400 226.1510 -208140.9747 -181983.4010 225.2546 54.3565 91.4952 536365.4910 3.2732 3.6210 PRESSURE: 101680 51.9564 -20.1039 -92.9254 75.6629 -17.8616 51.8408 -131.301 -22.2124 51.3669 GPRESSURE: 101680 103.94 -24.1389 -125.072 147.135 37.5441 80.6094 -135.406 -137.967 57.8342 PRESSAVG: 101680 -25.3708 26.7363 47.7904 77.3273 132.592 -56.7834 -8.51906 -127.379 -7.50061 GPRESSAVG: 101680 -23.2108 21.9076 50.3234 81.3876 137.126 -53.739 -12.1339 -130.353 -15.2691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101680 CPU: 267.281, 0.00258376/step Wall: 267.281, 0.00258376/step, 0.000229667 hours remaining, 209.468750 MB of memory in use. ENERGY: 101680 496.1054 1438.4394 1734.5163 74.2669 -235281.4133 23344.9178 98.5440 0.0000 25970.0198 -182124.6038 225.2255 -208094.6236 -182045.7170 225.1800 28.4872 66.4394 535954.8462 33.2402 32.8822 PRESSURE: 101720 -435.868 14.9451 -39.0465 81.5864 -191.461 156.894 -26.1191 31.7897 -461.81 GPRESSURE: 101720 -384.223 -6.93645 -87.899 107.757 -160.766 239.409 -28.4978 -1.46767 -440.402 PRESSAVG: 101720 -43.3351 48.0621 -99.5562 141.429 25.249 22.8405 -104.49 -78.3587 2.36875 GPRESSAVG: 101720 -40.2464 46.5493 -101.314 134.29 16.0801 26.3986 -104.112 -71.4574 8.97795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101720 CPU: 267.384, 0.00257572/step Wall: 267.384, 0.00257572/step, 0.000200334 hours remaining, 209.468750 MB of memory in use. ENERGY: 101720 502.6540 1432.6120 1731.6422 70.5283 -234427.6146 22529.3503 85.2572 0.0000 26013.2073 -182062.3633 225.6000 -208075.5706 -181988.5780 225.8692 -363.0461 -328.4637 537650.8090 -5.2391 -5.0628 PRESSURE: 101760 -189.246 25.8139 26.5542 -48.3683 53.8628 82.7598 -68.5605 -15.0031 100.237 GPRESSURE: 101760 -150.293 30.0152 -8.60682 -51.2582 107.942 32.6811 -78.5544 75.5821 102.559 PRESSAVG: 101760 -86.3405 60.1787 19.1698 49.887 -11.5666 153.43 -19.8491 37.6806 -82.3342 GPRESSAVG: 101760 -92.899 56.705 26.1361 56.1582 -6.48051 156.079 -20.3454 31.0353 -81.2461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101760 CPU: 267.487, 0.00256388/step Wall: 267.487, 0.00256388/step, 0.000170925 hours remaining, 209.468750 MB of memory in use. ENERGY: 101760 487.3990 1397.0961 1749.9823 73.1269 -235186.3209 23122.1100 83.1393 0.0000 26244.5027 -182028.9647 227.6059 -208273.4674 -181951.1556 226.0288 -11.7156 20.0692 536413.5965 -60.0804 -60.2085 PRESSURE: 101800 362.497 5.67624 -118.664 -107.417 109.249 119.272 -223.072 79.7059 229.923 GPRESSURE: 101800 394.152 46.8949 -96.9793 -106.369 183.141 129.747 -204.82 37.2542 233.445 PRESSAVG: 101800 65.5231 66.2077 -51.0245 -30.6435 3.09899 91.0175 -153.527 28.3893 56.752 GPRESSAVG: 101800 65.6103 67.476 -51.3175 -28.9845 -1.01645 87.8452 -152.28 29.2052 60.5028 TIMING: 101800 CPU: 267.589, 0.00255875/step Wall: 267.589, 0.00255875/step, 0.000142153 hours remaining, 209.468750 MB of memory in use. ENERGY: 101800 465.8498 1423.1434 1726.8786 70.9647 -234760.1249 23086.2229 89.2620 0.0000 25898.8936 -181998.9099 224.6086 -207897.8035 -181924.8100 225.7783 233.8896 270.2457 536503.9297 41.7914 41.6989 PRESSURE: 101840 -180.826 197.81 18.0967 80.8786 -24.2725 134.084 -13.9306 156.568 -57.6094 GPRESSURE: 101840 -64.7252 133.378 -37.0411 101.81 -31.4162 102.589 13.1706 216.899 -63.3574 PRESSAVG: 101840 104.787 87.8422 -122.333 -32.5457 -69.8482 73.9875 -187.084 63.724 -31.0446 GPRESSAVG: 101840 105.448 82.3128 -134.113 -24.7382 -67.9167 72.0594 -189.869 66.7579 -32.7721 TIMING: 101840 CPU: 267.691, 0.00255398/step Wall: 267.691, 0.00255398/step, 0.00011351 hours remaining, 209.468750 MB of memory in use. ENERGY: 101840 481.1176 1425.8220 1734.7991 71.9542 -234623.5773 22810.1335 87.5953 0.0000 26071.8663 -181940.2893 226.1087 -208012.1556 -181868.8125 225.0627 -87.5695 -53.1663 537066.3234 1.2980 1.5863 PRESSURE: 101880 28.6005 -138.335 -212.283 -244.039 -247.46 -73.6122 -197.963 -1.40174 -81.815 GPRESSURE: 101880 89.7834 -136.357 -118.299 -238.292 -182.066 -10.0598 -226.358 -82.9407 -102.91 PRESSAVG: 101880 66.4619 69.8354 -70.8605 -49.7398 -108.126 49.5916 -85.0585 92.3244 7.06927 GPRESSAVG: 101880 65.879 76.5044 -60.3975 -53.8933 -104.46 48.1256 -84.2386 94.1552 4.31811 TIMING: 101880 CPU: 267.793, 0.00255432/step Wall: 267.793, 0.00255432/step, 8.51441e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 101880 475.3349 1404.0542 1723.1982 80.4494 -234555.0128 22955.5260 94.8099 0.0000 25939.4522 -181882.1880 224.9604 -207821.6402 -181810.6755 226.1550 -100.2247 -65.0644 537029.5278 -11.5318 -11.4209 PRESSURE: 101920 -103.484 -9.06519 41.2918 0.43342 -64.2973 94.6605 114.555 159.103 56.7834 GPRESSURE: 101920 -82.9022 12.9449 -19.6096 17.1976 -34.8579 99.1902 178.382 125.94 101.588 PRESSAVG: 101920 -74.3531 -31.7496 -13.9154 -81.1313 -101.673 35.6058 30.763 110.683 37.9549 GPRESSAVG: 101920 -71.6807 -36.9908 -19.5534 -79.904 -106.287 43.3718 29.0918 105.077 39.0862 TIMING: 101920 CPU: 267.897, 0.00257936/step Wall: 267.897, 0.00257936/step, 5.73191e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 101920 482.7605 1423.8787 1718.6426 71.5387 -234655.2528 23030.4807 94.3350 0.0000 25933.4081 -181900.2085 224.9080 -207833.6166 -181826.3944 225.5038 -36.9995 -5.3906 537187.2657 -46.0239 -46.2938 PRESSURE: 101960 76.7206 -91.5948 52.6546 -54.9979 -7.30953 49.6893 140.381 80.8047 132.939 GPRESSURE: 101960 79.3887 -76.1901 66.9968 -51.0982 65.2531 15.2955 87.5395 72.027 158.51 PRESSAVG: 101960 66.8643 -71.4821 -32.9088 -46.5279 -5.43583 25.5068 48.9614 73.8898 33.7941 GPRESSAVG: 101960 60.7447 -71.2284 -32.1839 -51.3463 0.666752 21.8847 55.6297 75.0313 33.6481 TIMING: 101960 CPU: 267.999, 0.00255942/step Wall: 267.999, 0.00255942/step, 2.8438e-05 hours remaining, 209.468750 MB of memory in use. ENERGY: 101960 463.1150 1412.5101 1727.7133 77.1890 -234644.6932 22932.9503 94.9867 0.0000 25964.2721 -181971.9568 225.1756 -207936.2289 -181897.5206 225.6037 67.4500 101.0507 536574.2115 31.7409 31.6865 PRESSURE: 102000 -124.488 30.941 7.27923 62.3505 -109.232 299.722 88.376 275.667 -72.4195 GPRESSURE: 102000 -70.4755 33.474 17.8656 -10.9353 -96.0536 226.994 -11.5016 321.149 -30.2179 PRESSAVG: 102000 -37.9887 127.209 30.3879 172.826 -108.72 111.728 123.22 118.459 133.207 GPRESSAVG: 102000 -30.5572 135.978 31.0907 163.908 -111.769 109.188 119.164 130.774 128.724 TIMING: 102000 CPU: 268.103, 0.00259239/step Wall: 268.103, 0.00259239/step, 0 hours remaining, 209.468750 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: 102000 460.6674 1425.6183 1737.6740 84.8112 -234711.4351 22745.5197 91.0656 0.0000 26189.6551 -181976.4239 227.1303 -208166.0790 -181899.8024 225.2199 -102.0466 -65.5823 536532.6002 -4.5007 -4.5340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 229 TCL: Setting parameter langevinpistontemp to 229 TCL: Running for 600 steps PRESSURE: 102000 -122.816 33.0047 7.48514 64.4142 -106.666 299.522 88.5817 275.466 -74.1515 GPRESSURE: 102000 -69.8351 33.2936 17.6396 -11.1158 -95.6782 226.448 -11.7277 320.603 -31.0483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102000 460.6674 1425.6183 1737.6740 84.8112 -234711.4350 22745.5197 91.0656 0.0000 26188.8780 -181977.2008 227.1235 -208166.0788 -181902.1587 227.1235 -101.2113 -65.5205 536532.6002 -101.2113 -65.5205 PRESSURE: 102040 75 179.501 -100.466 159.485 47.1985 -80.4725 -37.1237 -172.718 117.623 GPRESSURE: 102040 171.839 237.818 -54.4164 150.976 15.5216 -65.033 -10.8877 -222.743 163.698 PRESSAVG: 102040 110.1 44.4426 -8.46307 47.8521 -76.8443 53.8432 57.3394 -10.418 -20.1483 GPRESSAVG: 102040 109.524 46.2513 -11.5423 48.9645 -76.8206 58.9622 58.0373 -16.5035 -20.1002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102040 CPU: 268.256, 0.00255319/step Wall: 268.256, 0.00255319/step, 0.000397163 hours remaining, 209.593750 MB of memory in use. ENERGY: 102040 472.8942 1351.0858 1746.4858 79.0727 -234660.5137 22933.9483 92.7271 0.0000 26023.8209 -181960.4789 225.6921 -207984.2998 -181882.0215 226.2162 79.9407 117.0194 536218.5905 4.3691 4.2012 PRESSURE: 102080 1.82923 91.157 40.0496 41.8371 -174.689 45.8251 25.3525 -63.7959 -195.271 GPRESSURE: 102080 -0.362011 145.638 38.6107 84.0222 -138.586 52.9401 76.0022 -28.166 -123.55 PRESSAVG: 102080 104.788 144.283 -27.5275 102.362 -54.5548 -7.77859 -4.02932 -119.848 -1.69631 GPRESSAVG: 102080 101.721 138.031 -16.7763 105.205 -53.7077 -13.6425 -14.1462 -122.263 -0.0251052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102080 CPU: 268.358, 0.00254358/step Wall: 268.358, 0.00254358/step, 0.000367406 hours remaining, 209.593750 MB of memory in use. ENERGY: 102080 464.5674 1402.3739 1728.2776 84.0550 -234275.7611 22695.5154 91.8618 0.0000 25914.3566 -181894.7535 224.7427 -207809.1101 -181823.1730 225.6787 -122.7105 -87.4993 537967.6079 16.1790 15.9961 PRESSURE: 102120 60.6285 -138.998 -65.6825 -258.974 4.73955 -138.397 -108.957 -208.977 -201.324 GPRESSURE: 102120 44.2532 -93.6767 27.2592 -260.628 65.7839 -168.035 -192.64 -258.626 -138.155 PRESSAVG: 102120 62.2752 -54.6194 -44.0245 -139.16 -54.2315 -19.9302 -74.5367 -113.437 -122.527 GPRESSAVG: 102120 60.9118 -52.3018 -52.2538 -139.808 -50.9852 -13.7937 -69.518 -110.927 -124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102120 CPU: 268.46, 0.00255089/step Wall: 268.46, 0.00255089/step, 0.000340119 hours remaining, 209.593750 MB of memory in use. ENERGY: 102120 474.3455 1455.5514 1720.0533 82.5230 -234534.3538 22895.7585 100.7128 0.0000 25991.4229 -181813.9863 225.4111 -207805.4092 -181743.8607 226.3414 -45.3185 -9.3727 537309.4754 -38.1611 -38.0245 PRESSURE: 102160 48.1671 76.9294 125.882 -21.8323 -206.015 69.4869 69.5812 12.5004 84.391 GPRESSURE: 102160 52.0086 138.366 92.1343 -84.848 -137.511 -16.0693 59.3405 57.8655 119.834 PRESSAVG: 102160 57.1687 118.547 -46.5589 1.36288 10.4715 -45.5817 -94.8066 -110.645 10.2931 GPRESSAVG: 102160 62.1649 119.772 -50.2707 5.37932 7.75736 -49.2389 -81.8629 -120.993 8.82284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102160 CPU: 268.563, 0.00256651/step Wall: 268.563, 0.00256651/step, 0.000313684 hours remaining, 209.593750 MB of memory in use. ENERGY: 102160 485.1817 1431.1947 1737.9418 77.0885 -234497.9624 22919.1978 99.5483 0.0000 25960.6900 -181787.1197 225.1446 -207747.8096 -181710.5852 226.4926 -24.4856 11.4437 536850.1841 25.9778 26.2484 PRESSURE: 102200 -237.162 139.537 -211.163 119.242 -73.5042 82.7541 -288.194 72.1151 172.045 GPRESSURE: 102200 -221.811 129.131 -183.667 101.124 -12.6912 -27.621 -229.678 156.198 210.894 PRESSAVG: 102200 -63.6344 54.2856 18.5951 -10.0387 -99.0256 98.9319 -52.0804 60.3332 215.053 GPRESSAVG: 102200 -61.9363 51.8433 24.9751 -9.42646 -100.789 93.611 -66.0373 67.1208 214.959 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102200 CPU: 268.665, 0.00256479/step Wall: 268.665, 0.00256479/step, 0.000284977 hours remaining, 209.593750 MB of memory in use. ENERGY: 102200 516.9590 1399.8686 1732.9273 81.6693 -234663.2996 22976.8812 98.7340 0.0000 26045.4611 -181810.7991 225.8797 -207856.2602 -181736.2131 226.5706 -46.2070 -7.8695 536604.1456 17.4645 17.4113 PRESSURE: 102240 113.734 -70.0476 327.734 48.9581 83.7067 125.837 288.883 108.748 -72.7003 GPRESSURE: 102240 162.222 12.9573 256.305 49.5088 121.029 118.123 287.985 99.0272 -42.6393 PRESSAVG: 102240 -34.7473 -17.6796 101.47 24.7827 4.16227 -42.2389 29.3569 -54.9209 20.3057 GPRESSAVG: 102240 -42.5439 -22.1118 96.9196 21.1975 8.85907 -37.1973 31.8779 -49.5095 24.5694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102240 CPU: 268.768, 0.00256729/step Wall: 268.768, 0.00256729/step, 0.000256729 hours remaining, 209.593750 MB of memory in use. ENERGY: 102240 479.9620 1407.2192 1743.5007 84.5671 -234484.1090 22864.2273 96.9535 0.0000 26029.4785 -181778.2007 225.7411 -207807.6792 -181701.2386 226.2706 41.5801 80.2037 536939.2072 -3.4264 -3.0385 PRESSURE: 102280 -83.6111 60.1386 47.6969 222.429 -43.2776 97.7648 144.755 99.3581 205.494 GPRESSURE: 102280 11.7308 63.8608 -14.8352 179.009 0.853912 126.576 154 118.231 177.565 PRESSAVG: 102280 -108.292 5.38657 141.378 163.843 8.97805 64.2336 177.499 58.7063 110.312 GPRESSAVG: 102280 -105.788 13.6258 140.868 162.521 8.39293 65.62 178.511 54.361 107.625 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102280 CPU: 268.871, 0.00257128/step Wall: 268.871, 0.00257128/step, 0.000228558 hours remaining, 209.593750 MB of memory in use. ENERGY: 102280 481.9410 1387.0752 1703.9872 81.7434 -234643.6744 23051.5833 92.5234 0.0000 26112.2525 -181732.5686 226.4590 -207844.8211 -181660.6500 226.1653 26.2016 63.3832 536583.0650 3.6659 3.4098 PRESSURE: 102320 0.278196 15.9237 31.5075 128.278 -54.0251 19.0011 129.806 2.75104 54.2253 GPRESSURE: 102320 78.4172 28.7237 -11.582 136.846 2.40269 -29.3731 131.334 19.753 29.8939 PRESSAVG: 102320 -62.4939 16.2822 17.8005 152.146 -60.7823 133.361 119.059 127.341 126.371 GPRESSAVG: 102320 -57.5384 11.5735 14.2176 159.675 -65.3722 123.939 117.195 134.268 126.11 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102320 CPU: 268.973, 0.00255646/step Wall: 268.973, 0.00255646/step, 0.000198836 hours remaining, 209.593750 MB of memory in use. ENERGY: 102320 483.5168 1408.1158 1732.7201 79.2458 -234926.8372 23176.4691 95.2270 0.0000 26210.3547 -181741.1880 227.3098 -207951.5427 -181667.8720 226.3396 0.1594 36.9046 536591.5151 1.0315 1.0663 PRESSURE: 102360 -91.9894 135.427 -33.8494 285.307 -81.3614 -20.1215 9.08889 -8.31006 40.8028 GPRESSURE: 102360 -69.3683 49.5799 19.9099 389.643 -64.5104 -10.0044 -47.0525 5.9636 116.48 PRESSAVG: 102360 -11.7276 132.762 26.5547 246.53 9.2413 -28.7478 99.1942 -33.739 75.4748 GPRESSAVG: 102360 -12.4411 131.965 41.97 248.342 10.1822 -12.0004 89.3925 -38.527 76.3626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102360 CPU: 269.076, 0.00256727/step Wall: 269.076, 0.00256727/step, 0.000171151 hours remaining, 209.593750 MB of memory in use. ENERGY: 102360 482.9228 1369.9392 1748.5265 90.8118 -234691.1220 23096.9259 93.0933 0.0000 26047.8883 -181761.0142 225.9008 -207808.9025 -181689.7659 225.7723 -44.1826 -5.7996 537225.3017 24.3295 24.7013 PRESSURE: 102400 -358.7 -60.2798 34.8264 56.3973 -99.4613 41.558 33.3986 40.8053 -155.621 GPRESSURE: 102400 -288.568 -81.3221 145.018 140.328 -102.722 13.0243 -45.5 50.845 -103.076 PRESSAVG: 102400 -97.0539 -44.6611 13.3509 104.695 -14.8037 142.743 38.4598 154.199 120.3 GPRESSAVG: 102400 -97.2849 -41.2832 8.26642 98.6452 -16.6566 142.281 42.5102 157.479 121.901 TIMING: 102400 CPU: 269.179, 0.00256479/step Wall: 269.179, 0.00256479/step, 0.000142489 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: 102400 489.6149 1446.0090 1725.1896 88.9306 -234502.8031 22803.8569 95.1902 0.0000 26077.3406 -181776.6713 226.1562 -207854.0119 -181701.8528 225.7412 -204.5941 -164.7886 537710.0916 2.8140 2.6533 PRESSURE: 102440 220.044 -51.822 15.0446 -11.1373 -83.3806 -86.6177 -63.9439 -67.6207 130.243 GPRESSURE: 102440 221.338 -11.2217 12.9686 41.263 -24.2787 -60.042 -79.5063 -83.8381 173.063 PRESSAVG: 102440 -55.0544 61.3784 20.5357 144.335 45.5568 -23.572 -24.1225 -11.7665 -30.2409 GPRESSAVG: 102440 -58.7966 62.658 14.7948 143.985 44.348 -24.3486 -12.3532 -16.5288 -25.2188 TIMING: 102440 CPU: 269.281, 0.00256347/step Wall: 269.281, 0.00256347/step, 0.000113932 hours remaining, 209.593750 MB of memory in use. ENERGY: 102440 470.0494 1423.0339 1729.6745 80.2076 -234950.0532 23182.4716 93.0529 0.0000 26207.7264 -181763.8369 227.2870 -207971.5633 -181688.2276 226.6806 88.9689 123.3743 537620.7554 -13.2462 -13.2225 PRESSURE: 102480 207.557 -160.846 53.8304 -164.752 -291.58 -122.494 -28.9738 -73.4478 115.522 GPRESSURE: 102480 225.526 -115.951 46.396 -139.357 -233.982 -181.172 -58.4457 -146.367 157.813 PRESSAVG: 102480 116.247 -16.1704 11.0274 11.9773 -165.897 -4.50088 -76.5892 30.034 72.8007 GPRESSAVG: 102480 123.776 -21.4986 12.7794 16.7267 -169.138 -15.2147 -82.5999 27.9947 68.9152 TIMING: 102480 CPU: 269.383, 0.00255671/step Wall: 269.383, 0.00255671/step, 8.52236e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 102480 483.7264 1397.8927 1733.5541 89.5276 -234730.9799 23083.3800 86.3571 0.0000 26096.9224 -181759.6195 226.3260 -207856.5419 -181688.7824 226.4338 10.4998 49.7857 537311.9630 7.7167 7.8511 PRESSURE: 102520 68.254 67.5167 -35.954 -1.85278 2.90734 121.68 -143.069 202.097 88.6334 GPRESSURE: 102520 80.7253 35.0847 -41.2659 4.84733 51.9914 157.881 -183.854 221.702 125.826 PRESSAVG: 102520 61.9111 32.8568 34.1355 -2.28925 -146.483 -20.0598 -62.158 50.4318 129.633 GPRESSAVG: 102520 58.8094 32.4374 43.3337 -3.78459 -138.765 -17.0777 -65.0251 53.2525 124.761 TIMING: 102520 CPU: 269.486, 0.00255665/step Wall: 269.486, 0.00255665/step, 5.68145e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 102520 478.2981 1376.2329 1727.4841 77.0209 -234630.2878 23019.5557 96.8159 0.0000 26102.0499 -181752.8303 226.3705 -207854.8802 -181673.6711 226.6272 53.2649 86.1810 537459.2543 15.0202 14.9351 PRESSURE: 102560 -103.951 28.236 13.969 -78.4292 207.692 -63.7345 -62.8069 -24.1967 134.907 GPRESSURE: 102560 -43.1056 -1.83497 35.1964 -37.8815 177.821 -84.3407 -106.511 16.4503 205.949 PRESSAVG: 102560 -22.9151 40.4564 5.57817 -48.3728 34.8411 -57.4885 -86.5537 -0.329478 -70.1779 GPRESSAVG: 102560 -25.8891 39.7763 -6.54382 -51.4887 31.6907 -49.5809 -80.3768 1.50111 -64.4261 TIMING: 102560 CPU: 269.588, 0.00256049/step Wall: 269.588, 0.00256049/step, 2.84499e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 102560 480.1763 1378.1507 1725.6680 76.8823 -234753.5352 23182.3835 89.6607 0.0000 26135.2725 -181685.3412 226.6586 -207820.6138 -181605.8063 226.8234 79.5495 113.5550 536964.4260 -19.4173 -19.5415 PRESSURE: 102600 -53.8045 -151.144 -43.485 -299.081 148.876 -61.833 -110.723 -35.0881 -60.0299 GPRESSURE: 102600 12.9704 -81.1848 -92.0082 -367.013 196.928 -78.3155 -101.225 110.977 -71.7796 PRESSAVG: 102600 -100.378 -2.26842 -20.3362 -140.64 85.2783 80.2453 -89.0237 110.76 61.0665 GPRESSAVG: 102600 -100.685 2.87567 -20.8005 -146.577 83.8242 79.1507 -90.6561 105.659 62.36 TIMING: 102600 CPU: 269.69, 0.00255986/step Wall: 269.69, 0.00255986/step, 0 hours remaining, 209.593750 MB of memory in use. ENERGY: 102600 448.2791 1453.5025 1726.6594 77.9851 -234740.5742 23166.5119 94.9034 0.0000 26106.9597 -181665.7730 226.4131 -207772.7327 -181592.5954 227.0329 11.6805 46.0395 537435.3902 15.3223 15.1664 TCL: Setting parameter langevintemp to 230 TCL: Setting parameter langevinpistontemp to 230 TCL: Running for 600 steps PRESSURE: 102600 -55.5404 -152.41 -44.9395 -300.346 152.115 -61.5434 -112.178 -34.7982 -63.3467 GPRESSURE: 102600 12.52 -81.2159 -91.8411 -367.044 197.353 -78.2088 -101.058 111.084 -71.4539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 102600 448.2791 1453.5025 1726.6594 77.9851 -234740.5734 23166.5119 94.9034 0.0000 26106.1643 -181666.5677 226.4062 -207772.7320 -181594.4357 226.4062 11.0760 46.1396 537435.3902 11.0760 46.1396 PRESSURE: 102640 18.5603 198.714 121.081 95.1625 -67.5693 -5.52733 73.3524 9.94196 -230.232 GPRESSURE: 102640 45.1883 228.722 129.678 78.9743 -24.5837 -21.9453 41.8591 37.868 -200.144 PRESSAVG: 102640 -57.2094 41.1836 45.7036 -82.4931 75.9441 63.9772 -18.517 86.4857 -47.7721 GPRESSAVG: 102640 -57.1129 38.9182 50.8616 -73.6293 78.3332 67.6248 -21.674 81.7838 -50.2626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102640 CPU: 269.799, 0.00256111/step Wall: 269.799, 0.00256111/step, 0.000398396 hours remaining, 209.593750 MB of memory in use. ENERGY: 102640 496.6603 1465.4075 1744.9699 80.5100 -234468.3301 22947.8811 103.0380 0.0000 25953.4136 -181676.4495 225.0815 -207629.8632 -181605.1448 226.4436 -93.0805 -59.8466 537829.6888 -9.6791 -9.6808 PRESSURE: 102680 -37.0969 -62.0177 39.4354 -88.3764 32.929 221.916 36.8954 249.056 -59.2014 GPRESSURE: 102680 -26.8194 -85.5104 18.7626 -109.277 47.3207 255.014 21.5095 360.726 17.13 PRESSAVG: 102680 -2.16251 33.2167 -56.7156 -35.5793 98.3675 0.175991 -81.2372 11.6825 -89.53 GPRESSAVG: 102680 -6.33292 23.4438 -58.3708 -26.3879 100.078 -9.15394 -78.1185 21.8428 -87.8711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102680 CPU: 269.901, 0.00256527/step Wall: 269.901, 0.00256527/step, 0.000370539 hours remaining, 209.593750 MB of memory in use. ENERGY: 102680 477.3542 1384.3592 1752.9015 81.9895 -234412.9506 22953.1445 94.6726 0.0000 25954.2782 -181714.2508 225.0890 -207668.5290 -181641.1071 225.6063 -21.1231 12.5438 537360.4198 2.2250 1.9579 PRESSURE: 102720 41.4136 -79.7762 -149.692 -36.4186 181.004 -60.1566 -119.714 -62.6387 64.792 GPRESSURE: 102720 76.4629 -1.82631 -263.483 -39.6101 199.118 -38.3948 -48.0729 -56.2831 115.9 PRESSAVG: 102720 30.6709 -29.8409 6.90052 -16.9416 -116.554 99.1059 19.488 114.502 -26.1669 GPRESSAVG: 102720 33.8792 -13.9531 6.97244 -31.7041 -116.94 103.992 15.5887 106.53 -28.5536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102720 CPU: 270.003, 0.00255456/step Wall: 270.003, 0.00255456/step, 0.000340608 hours remaining, 209.593750 MB of memory in use. ENERGY: 102720 499.9790 1422.1254 1701.1816 79.5135 -234654.1386 22932.7338 81.7523 0.0000 26288.1987 -181648.6544 227.9849 -207936.8531 -181580.3716 226.6801 95.7366 130.4936 536928.3978 -37.3499 -37.2049 PRESSURE: 102760 253.4 35.297 38.7359 97.3948 -137.503 -124.963 68.3309 -138.942 17.9201 GPRESSURE: 102760 277.874 20.9168 -132.142 75.0173 -107.287 -89.2371 190.328 -131.278 83.5092 PRESSAVG: 102760 40.1755 -27.8722 -51.4899 26.7092 15.1279 -19.9204 -6.52622 -31.301 24.9787 GPRESSAVG: 102760 41.8759 -24.3888 -53.4726 32.0602 13.541 -16.8376 3.85696 -35.7014 25.2596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102760 CPU: 270.106, 0.00256825/step Wall: 270.106, 0.00256825/step, 0.000313897 hours remaining, 209.593750 MB of memory in use. ENERGY: 102760 489.8594 1400.0751 1732.7436 86.7932 -234556.1813 23011.6006 93.3631 0.0000 26014.8965 -181726.8499 225.6147 -207741.7464 -181648.8896 226.4415 44.6057 84.6987 537235.1829 26.7607 26.8922 PRESSURE: 102800 -197.445 113.875 40.246 165.82 -136.545 202.645 12.3369 166.361 -359.036 GPRESSURE: 102800 -158.25 64.3516 2.07078 180.901 -91.4127 117.997 19.6683 183.021 -330.946 PRESSAVG: 102800 42.0286 23.0437 -41.4058 76.8862 -117.748 9.7126 -34.7091 -14.9769 -20.0638 GPRESSAVG: 102800 39.5356 10.0203 -39.8501 75.9813 -113.761 -7.86699 -42.5703 4.99867 -21.0678 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102800 CPU: 270.208, 0.00255394/step Wall: 270.208, 0.00255394/step, 0.000283771 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: 102800 485.7021 1382.2773 1737.6220 85.4727 -234511.1275 22734.9695 99.0994 0.0000 26296.9624 -181689.0223 228.0609 -207985.9846 -181606.7036 226.1750 -231.0084 -193.5363 537680.8620 -31.9277 -31.7642 PRESSURE: 102840 135.093 96.6454 8.2513 118.399 111.167 -88.1893 -61.7173 -130.464 171.285 GPRESSURE: 102840 212.195 98.9004 -29.5432 162.144 110.382 -80.2593 -15.8354 -137.855 199.223 PRESSAVG: 102840 193.829 108.032 7.10113 148.062 -18.0139 109.357 -43.2154 71.4234 61.7169 GPRESSAVG: 102840 195.581 110.651 16.0321 150.992 -20.1177 123.594 -50.5589 65.9899 63.1711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102840 CPU: 270.311, 0.00256328/step Wall: 270.311, 0.00256328/step, 0.000256328 hours remaining, 209.593750 MB of memory in use. ENERGY: 102840 472.4950 1446.5504 1707.9447 78.2290 -234669.8040 23059.1523 94.1790 0.0000 26189.3639 -181621.8899 227.1277 -207811.2537 -181545.6942 226.0962 139.1819 173.9336 536913.1706 79.1773 79.5449 PRESSURE: 102880 122.994 68.1375 0.0675978 170.289 -116.441 -6.01565 -51.949 9.02159 -202.936 GPRESSURE: 102880 204.868 117.779 -15.3421 101.81 -66.961 -20.3211 -75.0353 -20.9268 -225.424 PRESSAVG: 102880 115.442 85.3779 -27.6799 147.177 -63.4767 26.9884 -91.8891 13.3166 -105.56 GPRESSAVG: 102880 124.297 84.2357 -35.3717 145.996 -63.64 27.3226 -87.5569 -1.53837 -113.572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102880 CPU: 270.414, 0.00257293/step Wall: 270.414, 0.00257293/step, 0.000228705 hours remaining, 209.593750 MB of memory in use. ENERGY: 102880 486.1340 1429.9114 1723.6932 80.9927 -234221.4932 22706.1010 96.1076 0.0000 26105.7147 -181592.8386 226.4023 -207698.5533 -181520.7280 225.8316 -65.4610 -29.1722 536817.1214 -17.8649 -17.6384 PRESSURE: 102920 -13.2801 12.2265 23.3683 146.677 75.0552 94.7021 -33.7007 133.007 68.2887 GPRESSURE: 102920 10.8304 -4.62484 64.9919 172.224 82.4656 140.019 -88.6832 155.805 123.69 PRESSAVG: 102920 31.6958 10.8259 -41.2616 146.877 -28.7337 62.8198 -94.5642 94.9206 69.5617 GPRESSAVG: 102920 24.3006 16.885 -34.4597 146.696 -29.9926 62.4039 -98.6086 100.32 77.6059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102920 CPU: 270.516, 0.00256585/step Wall: 270.516, 0.00256585/step, 0.000199566 hours remaining, 209.593750 MB of memory in use. ENERGY: 102920 475.2025 1465.9880 1712.2526 79.0148 -234557.4627 22987.8722 92.6711 0.0000 26147.6987 -181596.7627 226.7664 -207744.4614 -181517.9713 226.3507 43.3546 72.3286 536242.1236 24.1746 23.9713 PRESSURE: 102960 20.3629 125.994 -66.8437 186.075 21.418 49.8745 -123.768 98.2106 28.0462 GPRESSURE: 102960 35.2229 86.0976 -54.7293 110.219 108.77 11.7037 -142.119 149.035 28.7553 PRESSAVG: 102960 -27.3344 8.14716 -48.3607 114.816 92.8242 53.8853 -105.561 105.061 -47.7944 GPRESSAVG: 102960 -25.8481 11.5431 -53.3163 109.195 97.503 43.3365 -104.041 112.724 -53.3207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102960 CPU: 270.619, 0.00255789/step Wall: 270.619, 0.00255789/step, 0.000170526 hours remaining, 209.593750 MB of memory in use. ENERGY: 102960 441.3790 1424.9905 1743.0770 71.8709 -234303.7950 22845.9042 93.9169 0.0000 26129.0540 -181553.6026 226.6047 -207682.6566 -181479.5896 225.9322 23.2757 57.5826 536092.7570 5.8985 6.1114 PRESSURE: 103000 -348.564 14.2654 30.8752 -16.5436 -68.7171 181.297 -12.416 201.091 52.2868 GPRESSURE: 103000 -303.904 15.157 -33.1395 -60.2412 -17.4844 158.501 83.8484 230.69 62.588 PRESSAVG: 103000 -7.04845 85.0298 58.6842 87.4993 -34.4779 62.678 0.0805442 94.0595 83.5904 GPRESSAVG: 103000 -10.0869 81.6145 57.2093 89.2889 -35.5411 71.2667 6.05166 92.757 87.5986 TIMING: 103000 CPU: 270.723, 0.00259688/step Wall: 270.723, 0.00259688/step, 0.000144271 hours remaining, 209.593750 MB of memory in use. ENERGY: 103000 489.9820 1432.8736 1740.1258 78.8792 -233915.0135 22492.7899 96.4053 0.0000 26006.9606 -181576.9972 225.5458 -207583.9578 -181500.2616 225.6633 -121.6648 -86.2668 535930.6337 14.0213 13.9902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103040 -150.073 69.6238 65.0018 -39.9421 -55.1255 -47.5857 79.6703 -52.2302 82.4885 GPRESSURE: 103040 -157.109 67.0584 17.5777 -16.3188 -18.5482 -36.7955 88.7099 -40.228 152.637 PRESSAVG: 103040 -112.576 83.0551 -47.6763 9.91671 24.3985 100.442 -71.5891 106.203 83.1673 GPRESSAVG: 103040 -113.115 81.8752 -44.1101 13.5199 25.6656 105.27 -74.9332 110.178 83.5669 TIMING: 103040 CPU: 270.874, 0.00378608/step Wall: 270.874, 0.00378608/step, 0.00016827 hours remaining, 209.593750 MB of memory in use. ENERGY: 103040 508.1951 1447.5745 1725.5516 89.2933 -234223.4544 22733.1935 88.0989 0.0000 26027.3420 -181604.2054 225.7226 -207631.5474 -181532.6886 225.4888 -40.9033 -7.6733 536042.8215 -1.6702 -1.2941 PRESSURE: 103080 -104.447 74.1835 103.059 -22.7643 71.756 65.6322 150.921 47.4921 342.641 GPRESSURE: 103080 -22.9002 64.803 57.6378 51.4874 97.4632 32.9423 185.364 101.332 333.821 PRESSAVG: 103080 -152.259 -22.5402 -6.0838 -136.46 -35.4399 6.04906 40.1519 2.25074 140.52 GPRESSAVG: 103080 -149.257 -30.9293 -0.477654 -137.299 -38.5257 -13.0319 35.5006 6.75328 139.675 TIMING: 103080 CPU: 270.977, 0.00258312/step Wall: 270.977, 0.00258312/step, 8.61042e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 103080 473.6908 1418.2851 1730.8275 82.6546 -234519.8949 23011.5140 90.8723 0.0000 26141.2242 -181570.8264 226.7103 -207712.0506 -181490.0770 226.4368 103.3166 136.1282 535557.1575 -15.7264 -16.0358 PRESSURE: 103120 42.3537 123.75 -84.5257 151.522 -241.382 105.3 -67.5752 81.6556 71.291 GPRESSURE: 103120 54.4845 91.4692 -81.0078 107.211 -200.725 144.566 -72.0694 140.517 117.374 PRESSAVG: 103120 -67.0344 65.6966 0.480252 35.0909 -110.336 74.5941 30.625 52.6715 182.568 GPRESSAVG: 103120 -70.4728 68.5535 -6.24333 33.4532 -110.575 85.7254 32.7893 44.5518 186.873 TIMING: 103120 CPU: 271.08, 0.00257127/step Wall: 271.08, 0.00257126/step, 5.71392e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 103120 499.6775 1460.3169 1742.5907 88.1358 -234419.4533 22838.8773 93.4482 0.0000 26095.1385 -181601.2683 226.3106 -207696.4068 -181525.5909 226.5920 -42.5793 -9.6223 536191.9461 1.7325 1.9415 PRESSURE: 103160 -96.4372 -5.45862 196.8 87.8834 61.1537 40.8497 183.847 -7.70253 175.213 GPRESSURE: 103160 -115.46 -8.9911 149.934 43.4282 160.802 17.2168 171.575 50.9641 191.401 PRESSAVG: 103160 -79.5585 -49.628 97.5317 18.9731 -50.1605 66.4644 98.987 33.222 103.277 GPRESSAVG: 103160 -78.926 -40.9472 91.1292 11.519 -51.6867 77.0506 107.62 29.6041 103.528 TIMING: 103160 CPU: 271.183, 0.00257542/step Wall: 271.183, 0.00257542/step, 2.86158e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 103160 498.5338 1390.0529 1738.2089 78.5351 -234447.8487 22964.0555 97.0584 0.0000 26073.7871 -181607.6169 226.1254 -207681.4041 -181534.9002 226.3123 46.6431 78.9141 536612.2763 -8.8140 -9.0282 PRESSURE: 103200 116.472 -26.996 76.4113 36.3807 127.623 96.4844 102.735 26.3655 72.8211 GPRESSURE: 103200 195.243 -47.9917 64.8861 52.6741 146.851 87.7843 124.396 94.9179 76.894 PRESSAVG: 103200 -2.98338 -65.0428 41.0463 27.0275 -3.56933 30.7826 44.641 -32.5355 11.657 GPRESSAVG: 103200 0.811968 -69.4231 44.3604 25.196 -1.41663 24.211 45.797 -31.7922 4.88058 TIMING: 103200 CPU: 271.286, 0.00256052/step Wall: 271.286, 0.00256052/step, 0 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: 103200 458.7888 1442.5393 1719.8328 84.7186 -234574.0437 23012.8760 93.1439 0.0000 26095.1501 -181666.9943 226.3107 -207762.1445 -181597.2538 225.6922 105.6387 139.6625 536223.9673 1.7014 1.4253 TCL: Setting parameter langevintemp to 231 TCL: Setting parameter langevinpistontemp to 231 TCL: Running for 600 steps PRESSURE: 103200 110.313 -22.6163 74.259 40.7604 124.717 93.9431 100.583 23.8239 70.765 GPRESSURE: 103200 194.705 -47.2575 64.7189 53.4082 146.416 87.399 124.228 94.5324 76.4608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103200 458.7888 1442.5393 1719.8328 84.7186 -234574.0444 23012.8760 93.1439 0.0000 26094.3687 -181667.7763 226.3039 -207762.1451 -181592.8216 226.3039 101.9315 139.1941 536223.9673 101.9315 139.1941 PRESSURE: 103240 145.244 14.7276 121.994 46.9884 -94.9218 135.648 190.778 75.8092 -136.121 GPRESSURE: 103240 175.35 7.55338 64.0613 -23.6388 -90.7104 120.253 225.71 46.2226 -62.1231 PRESSAVG: 103240 81.8578 -1.3713 32.4119 45.243 -25.128 41.5476 75.0786 -29.6849 -79.2275 GPRESSAVG: 103240 80.842 -10.9984 44.1098 55.7448 -27.2409 42.3426 60.1616 -28.0934 -76.0459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103240 CPU: 271.394, 0.00257039/step Wall: 271.394, 0.00257039/step, 0.000399838 hours remaining, 209.593750 MB of memory in use. ENERGY: 103240 486.5659 1422.3783 1730.9680 82.1951 -234219.0408 22683.6175 89.5485 0.0000 26064.7572 -181659.0103 226.0471 -207723.7675 -181581.1052 225.8618 -28.5999 7.5055 536707.9103 -7.4992 -7.4816 PRESSURE: 103280 -86.6642 -71.145 76.4107 6.10993 78.9606 -204.282 196.94 -256.574 -147.425 GPRESSURE: 103280 -90.7143 17.8251 116.719 -38.784 169.781 -156.422 211.352 -201.676 -128.24 PRESSAVG: 103280 21.6846 4.47239 146.405 62.4961 36.2925 -38.9502 255.935 -88.6168 22.2104 GPRESSAVG: 103280 19.0315 11.8457 142.849 53.6502 40.6077 -37.0939 269.696 -92.566 20.2546 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103280 CPU: 271.497, 0.00256415/step Wall: 271.497, 0.00256415/step, 0.000370377 hours remaining, 209.593750 MB of memory in use. ENERGY: 103280 518.6736 1459.2109 1721.0685 85.6186 -234494.7139 22930.8805 94.3103 0.0000 25959.5066 -181725.4450 225.1343 -207684.9516 -181652.0565 226.1092 -51.7097 -16.3912 535616.2061 26.7292 26.6313 PRESSURE: 103320 -70.7781 167.423 -73.226 221.062 -73.9242 57.9593 -27.1346 2.33032 64.4038 GPRESSURE: 103320 -19.6615 194.641 -121.599 180.588 -33.1567 52.3568 -5.58086 -19.8559 82.7849 PRESSAVG: 103320 7.39183 5.10309 -26.8129 76.1745 13.0665 7.82965 71.4683 -49.1527 -0.932844 GPRESSAVG: 103320 11.201 9.93971 -30.1417 72.0791 10.6853 8.87406 66.4297 -46.521 -1.81049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103320 CPU: 271.6, 0.00258775/step Wall: 271.6, 0.00258775/step, 0.000345033 hours remaining, 209.593750 MB of memory in use. ENERGY: 103320 474.4800 1443.9483 1731.1048 77.1313 -234331.9232 22788.8816 91.3985 0.0000 26073.3289 -181651.6499 226.1214 -207724.9788 -181571.5218 225.4303 -26.7662 9.9889 535634.1902 6.5085 6.6919 PRESSURE: 103360 -22.2632 -19.3937 15.6854 -11.9479 7.14935 48.8244 -72.0404 29.8995 -154.942 GPRESSURE: 103360 4.91523 -8.36538 77.8128 31.3922 44.6631 39.7192 -33.9097 23.8458 -117.733 PRESSAVG: 103360 46.0697 -77.5557 -48.0572 -38.7615 27.6313 -56.5058 -75.7393 -98.2795 -118.255 GPRESSAVG: 103360 41.1831 -78.112 -48.3603 -32.1105 28.865 -65.481 -72.6019 -104.086 -114.382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103360 CPU: 271.703, 0.00256009/step Wall: 271.703, 0.00256009/step, 0.0003129 hours remaining, 209.593750 MB of memory in use. ENERGY: 103360 467.9093 1451.9426 1731.6413 82.0012 -234338.0299 22839.8048 92.9356 0.0000 26123.7765 -181548.0185 226.5589 -207671.7951 -181465.1945 226.4421 -56.6852 -22.7181 536050.9856 -14.8513 -14.7781 PRESSURE: 103400 -125.328 166.533 41.8628 110.858 10.2141 43.1702 -114.246 16.7303 -0.437873 GPRESSURE: 103400 -113.51 175.759 22.5501 153.619 35.8913 -0.942337 -106.306 35.4948 59.6701 PRESSAVG: 103400 -64.0958 10.223 27.6605 -29.6556 90.9245 12.453 -96.3401 -6.39851 82.1542 GPRESSAVG: 103400 -62.3837 15.8249 31.8851 -22.3849 87.3786 17.0604 -105.383 4.22168 83.2602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103400 CPU: 271.805, 0.00256211/step Wall: 271.805, 0.00256211/step, 0.000284679 hours remaining, 209.593750 MB of memory in use. ENERGY: 103400 463.9303 1447.1781 1732.2869 73.7349 -234203.2226 22751.8811 93.4719 0.0000 26109.7704 -181530.9690 226.4375 -207640.7394 -181458.4332 226.7322 -38.5171 -5.9828 536198.7695 36.3276 36.0850 PRESSURE: 103440 301.188 -70.915 -24.6397 -111.933 -2.32727 69.5933 -164.89 69.5652 -106.799 GPRESSURE: 103440 348.83 20.032 -90.5613 -88.8904 56.5044 73.8017 -71.0316 84.5192 -103.78 PRESSAVG: 103440 28.2466 -7.04011 47.967 -63.2603 -7.82054 -7.01177 -121.557 -23.4225 -83.3688 GPRESSAVG: 103440 26.0747 -10.0705 47.4568 -71.698 -2.29442 -5.2024 -118.402 -30.8578 -86.8031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103440 CPU: 271.908, 0.00255903/step Wall: 271.908, 0.00255903/step, 0.000255903 hours remaining, 209.593750 MB of memory in use. ENERGY: 103440 464.6308 1454.7981 1732.3313 77.1944 -234124.8175 22796.1565 92.3617 0.0000 26049.1411 -181458.2035 225.9117 -207507.3446 -181384.9888 226.9245 64.0208 100.5182 536149.6570 -20.9809 -21.0076 PRESSURE: 103480 98.6518 19.148 -44.0827 2.46735 -16.7441 136.29 -39.1325 112.165 187.287 GPRESSURE: 103480 160.78 47.1413 -77.0293 -3.62784 16.5363 142.923 -78.4078 35.1787 202.035 PRESSAVG: 103480 190.155 56.2168 -34.3854 18.0423 -52.5272 81.4269 -96.3406 74.2245 8.00985 GPRESSAVG: 103480 196.14 53.0261 -38.2131 25.642 -55.5979 79.026 -99.7618 73.1907 4.16976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103480 CPU: 272.01, 0.00255078/step Wall: 272.01, 0.00255078/step, 0.000226736 hours remaining, 209.593750 MB of memory in use. ENERGY: 103480 490.1732 1490.0940 1728.7431 75.5480 -234414.9522 22968.8823 87.2014 0.0000 26108.6230 -181465.6871 226.4275 -207574.3101 -181392.2323 227.0186 89.7316 126.4503 536277.5625 48.5460 48.2374 PRESSURE: 103520 -42.5359 81.1048 -176.546 103.388 -134.759 -1.97643 -65.9944 -25.7541 -82.1051 GPRESSURE: 103520 -20.795 89.2836 -198.689 138.504 -95.7124 -71.1931 15.1655 10.9024 -29.6418 PRESSAVG: 103520 90.764 14.5054 -72.8719 20.7122 27.2295 -87.0581 -4.87304 -112.546 -12.3686 GPRESSAVG: 103520 84.8282 9.37478 -76.5286 27.0003 33.0488 -84.7094 -2.7026 -117.157 -10.3152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103520 CPU: 272.112, 0.00255775/step Wall: 272.112, 0.00255775/step, 0.000198936 hours remaining, 209.593750 MB of memory in use. ENERGY: 103520 462.1389 1487.9724 1720.8610 79.2765 -234111.3129 22804.4451 90.1581 0.0000 26057.1216 -181409.3392 225.9809 -207466.4608 -181334.7203 226.7185 -86.4665 -48.7164 537670.8999 35.2083 35.8540 PRESSURE: 103560 262.135 33.2794 -94.4217 150.309 -276.873 -126.012 34.9399 -178.828 -61.2464 GPRESSURE: 103560 302.593 10.1029 -128.785 203.571 -216.528 -63.7752 -12.6479 -189.236 -67.4156 PRESSAVG: 103560 162.551 89.6381 -56.5514 163.937 -18.7864 -54.0283 68.3741 -93.9158 -136.426 GPRESSAVG: 103560 164.34 90.9814 -58.4438 163.137 -25.0049 -59.4345 69.0579 -78.5942 -131.394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103560 CPU: 272.215, 0.00257295/step Wall: 272.215, 0.00257295/step, 0.00017153 hours remaining, 209.593750 MB of memory in use. ENERGY: 103560 467.2932 1439.7191 1745.1977 68.2575 -234353.6263 22923.5979 96.2231 0.0000 26273.3412 -181339.9966 227.8560 -207613.3379 -181264.7402 227.5454 -25.3280 6.2165 537624.0344 2.4463 2.6472 PRESSURE: 103600 -153.184 -93.5686 -152.365 -3.79585 -230.53 -46.7394 -100.32 -115.968 -57.5259 GPRESSURE: 103600 -118.489 -37.5095 -212.948 -79.7398 -167.157 -148.142 -25.6072 -104.987 -40.6312 PRESSAVG: 103600 29.2927 -51.5968 -86.2561 55.9865 -150.504 31.1275 6.69389 -27.2168 39.6665 GPRESSAVG: 103600 29.7242 -51.5053 -87.146 52.7607 -151.301 34.6259 10.7255 -36.9788 39.795 TIMING: 103600 CPU: 272.317, 0.00255946/step Wall: 272.317, 0.00255946/step, 0.000142192 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: 103600 487.3614 1395.2998 1725.5467 77.4108 -233934.8601 22644.2783 97.3311 0.0000 26153.4282 -181354.2038 226.8161 -207507.6320 -181279.0664 227.2539 -147.0798 -108.7589 537479.5783 -27.1814 -27.2607 PRESSURE: 103640 288.84 -51.3063 100.466 31.113 161.693 64.391 132.193 -32.7127 -86.2036 GPRESSURE: 103640 329.575 -135.798 75.836 70.7124 185.539 159.09 177.876 -80.794 -52.1655 PRESSAVG: 103640 114.72 -28.4304 16.7256 65.6375 -92.8861 19.3197 57.6231 -68.1708 -44.7006 GPRESSAVG: 103640 119.972 -32.776 21.0065 64.7353 -98.5528 17.4636 49.4814 -68.158 -44.2535 TIMING: 103640 CPU: 272.42, 0.00256492/step Wall: 272.42, 0.00256492/step, 0.000113997 hours remaining, 209.593750 MB of memory in use. ENERGY: 103640 472.5670 1460.1826 1738.9385 74.6795 -234089.1727 22928.3593 95.4652 0.0000 25938.3509 -181380.6298 224.9508 -207318.9807 -181313.1326 226.0962 121.4431 154.3161 536831.0256 -7.6221 -7.6115 PRESSURE: 103680 144.62 22.8755 -24.8908 38.1166 -63.4681 -68.621 -48.822 -147.981 -49.231 GPRESSURE: 103680 167.353 -41.4972 0.0845842 102.888 11.0457 -23.8948 3.49622 -136.341 -46.7062 PRESSAVG: 103680 81.8321 -7.90816 -1.60032 40.2555 -22.4067 31.0255 9.85016 -56.4829 -138.103 GPRESSAVG: 103680 77.612 1.31089 -7.4222 33.9359 -15.3049 28.5649 21.0038 -51.6245 -139.879 TIMING: 103680 CPU: 272.522, 0.00256385/step Wall: 272.522, 0.00256385/step, 8.54618e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 103680 463.1400 1470.7947 1713.6080 77.7428 -234290.0363 22870.3696 99.3599 0.0000 26172.3850 -181422.6363 226.9805 -207595.0214 -181349.8124 226.4965 10.6405 43.8977 536797.5510 -26.2260 -25.8574 PRESSURE: 103720 302.633 -77.4658 57.2671 -46.0815 236.869 -194.797 13.7884 -273.788 40.2421 GPRESSURE: 103720 306.993 -118.949 14.5992 -30.3154 290.286 -258.791 34.617 -257.398 85.2899 PRESSAVG: 103720 77.8494 38.0751 -45.6391 61.6127 34.6583 -72.1813 -88.9507 -151.273 -117.175 GPRESSAVG: 103720 75.9618 32.0905 -38.3918 67.0417 34.1435 -75.5065 -95.6914 -147.271 -113.654 TIMING: 103720 CPU: 272.625, 0.0025561/step Wall: 272.625, 0.0025561/step, 5.68023e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 103720 476.5634 1453.4419 1730.6240 73.3284 -234465.6717 23138.4050 99.6774 0.0000 26082.4967 -181411.1349 226.2009 -207493.6316 -181337.1939 226.7570 193.2480 227.5229 536100.5702 -1.5559 -1.1828 PRESSURE: 103760 -1.52784 -36.5544 27.7113 16.6649 87.2088 32.4961 24.7057 -14.571 -270.812 GPRESSURE: 103760 -20.3154 -74.5138 92.2185 93.3991 144.082 -64.3894 22.7223 2.92972 -195.899 PRESSAVG: 103760 104.811 -109.095 40.0438 -64.3316 112.283 22.5115 17.1542 -46.1825 -147.371 GPRESSAVG: 103760 109.88 -111.209 49.0249 -63.6627 106.431 31.9108 10.5494 -56.9926 -145.934 TIMING: 103760 CPU: 272.727, 0.00255387/step Wall: 272.727, 0.00255387/step, 2.83763e-05 hours remaining, 209.593750 MB of memory in use. ENERGY: 103760 477.3573 1436.9933 1715.8533 87.1908 -233973.1162 22708.7674 89.7316 0.0000 26063.9129 -181393.3096 226.0398 -207457.2225 -181315.5227 226.3846 -61.7103 -24.0443 536945.5720 23.2410 23.4592 PRESSURE: 103800 134.624 -99.352 108.719 -75.3337 110.643 -80.7979 110.8 -91.2438 76.7143 GPRESSURE: 103800 160.737 -147.628 135.974 -53.4951 129.053 -36.1354 92.8129 -52.6255 139.474 PRESSAVG: 103800 -48.3349 -68.6205 19.7285 -20.9309 33.3066 -24.9848 16.117 -48.1639 -39.6045 GPRESSAVG: 103800 -47.7708 -67.7668 13.8933 -24.6568 36.6665 -21.138 25.6581 -38.9925 -42.5661 TIMING: 103800 CPU: 272.829, 0.00255314/step Wall: 272.829, 0.00255314/step, 0 hours remaining, 209.593750 MB of memory in use. ENERGY: 103800 462.7066 1456.5080 1734.0702 70.3680 -234386.1929 22978.7582 84.4590 0.0000 26250.8557 -181348.4673 227.6610 -207599.3230 -181280.0048 226.4889 107.3272 143.0881 537079.5478 -18.2109 -17.8901 TCL: Setting parameter langevintemp to 232 TCL: Setting parameter langevinpistontemp to 232 TCL: Running for 600 steps PRESSURE: 103800 133.595 -102.104 110.244 -78.0862 112.096 -81.3984 112.324 -91.8448 74.5355 GPRESSURE: 103800 159.861 -148.027 135.606 -53.8945 128.512 -36.5623 92.444 -53.0529 139.134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 103800 462.7066 1456.5080 1734.0702 70.3680 -234386.1929 22978.7581 84.4590 0.0000 26250.0602 -181349.2629 227.6541 -207599.3231 -181273.8374 227.6541 106.7424 142.5022 537079.5478 106.7424 142.5022 PRESSURE: 103840 58.8928 -75.987 -26.6516 -86.4932 155.1 39.3395 22.642 72.4239 247.07 GPRESSURE: 103840 130.654 -74.9331 7.40324 11.5467 204.857 116.877 -87.544 -48.8701 245.62 PRESSAVG: 103840 -47.5324 4.23978 -106.826 17.6415 -49.2322 -37.5057 -72.8368 -26.0523 205.751 GPRESSAVG: 103840 -52.5589 6.25854 -104.404 28.741 -43.4535 -46.4067 -81.6365 -31.5127 205.903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103840 CPU: 272.938, 0.00257452/step Wall: 272.938, 0.00257452/step, 0.000400481 hours remaining, 209.593750 MB of memory in use. ENERGY: 103840 468.6482 1441.1927 1732.2611 78.5883 -234364.2783 23093.8512 88.7316 0.0000 26090.9313 -181370.0738 226.2741 -207461.0052 -181295.0191 226.1375 153.6875 193.7101 536551.7088 36.3288 36.6301 PRESSURE: 103880 -257.062 32.8035 -18.1345 19.8288 -274.454 -151.427 11.1366 -63.1326 -13.3232 GPRESSURE: 103880 -213.154 15.7202 21.7578 6.70454 -224.768 -95.3614 -19.1099 -60.4865 5.20462 PRESSAVG: 103880 -29.8378 9.21332 -30.6224 -14.3719 -21.3117 -40.8772 14.5575 19.6247 -23.0574 GPRESSAVG: 103880 -28.7716 10.7516 -25.0142 -19.3872 -22.9176 -29.7437 5.95194 12.6362 -22.7501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103880 CPU: 273.04, 0.00256189/step Wall: 273.04, 0.00256189/step, 0.000370051 hours remaining, 209.593750 MB of memory in use. ENERGY: 103880 456.1087 1452.3751 1723.6187 81.1712 -233850.3296 22548.4209 97.4278 0.0000 26235.2658 -181255.9414 227.5258 -207491.2072 -181187.5716 226.6722 -181.6132 -144.2390 537785.1696 -24.7356 -24.8131 PRESSURE: 103920 202.83 139.434 27.7732 149.74 68.269 -30.117 81.3645 27.757 150.477 GPRESSURE: 103920 253.813 111.676 69.9846 171.962 68.542 -68.0257 168.124 93.0905 208.917 PRESSAVG: 103920 -28.8466 42.7801 -6.87558 38.1377 71.5461 -77.2001 43.5117 -5.66135 16.6103 GPRESSAVG: 103920 -22.5083 45.2685 -25.6126 41.4119 65.3941 -82.5723 67.6733 -4.44222 16.5626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103920 CPU: 273.143, 0.00256348/step Wall: 273.143, 0.00256348/step, 0.000341797 hours remaining, 209.593750 MB of memory in use. ENERGY: 103920 467.8037 1418.2077 1733.6920 84.2067 -234327.9719 23044.9758 91.2642 0.0000 26336.7242 -181151.0975 228.4057 -207487.8218 -181078.8549 226.9272 140.5253 177.0906 536612.6689 19.7699 19.8161 PRESSURE: 103960 157.917 51.5563 93.4845 118.096 -68.6656 -94.0755 80.8254 -80.247 -69.2995 GPRESSURE: 103960 157.164 -42.053 65.2435 144.523 -2.2099 -96.6796 157.072 -35.8979 -41.3205 PRESSAVG: 103960 6.70165 76.8815 82.8433 122.107 -126.813 -17.093 99.7128 12.0761 99.7288 GPRESSAVG: 103960 5.96091 75.5696 87.4982 112.033 -125.95 -25.2779 89.1735 21.1508 99.2326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103960 CPU: 273.246, 0.0025742/step Wall: 273.246, 0.0025742/step, 0.000314625 hours remaining, 209.593750 MB of memory in use. ENERGY: 103960 473.1252 1450.1049 1725.6976 79.6136 -234006.4786 22807.3595 91.0044 0.0000 26229.5308 -181150.0426 227.4761 -207379.5734 -181075.8969 227.6195 6.6507 37.8779 536954.4371 -6.7941 -6.9189 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES PRESSURE: 104000 -266.178 -34.4076 47.9445 -68.1792 -243.292 -132.692 -21.7964 -137.257 -150.218 GPRESSURE: 104000 -232.16 -1.28305 20.3328 -151.817 -181.672 -115.691 -29.1981 -72.9771 -148.382 PRESSAVG: 104000 -27.0447 97.6398 77.0938 131.923 50.5678 -130.312 35.5636 -129.872 -23.8572 GPRESSAVG: 104000 -30.1935 88.8973 71.3676 142.261 56.086 -128.022 40.1593 -130.136 -27.9839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104000 CPU: 273.388, 0.00357162/step Wall: 273.388, 0.00357162/step, 0.000396847 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: 104000 497.5827 1437.8662 1745.3358 82.0023 -233817.1620 22675.9639 85.2060 0.0000 26140.5648 -181152.6402 226.7045 -207293.2051 -181079.6147 227.1319 -219.8961 -187.4049 538202.8139 -0.1113 -0.6971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104040 95.5436 24.3555 15.7965 -43.3634 103.79 -0.287956 -86.0204 30.1706 147.848 GPRESSURE: 104040 124.063 -28.6578 99.3359 -145.812 165.799 -73.2366 -101.313 49.6234 165.156 PRESSAVG: 104040 7.39918 32.7012 80.2031 -41.2108 -139.874 -31.2147 -6.50648 -18.7909 111.442 GPRESSAVG: 104040 9.95044 31.3213 82.9497 -37.6133 -140.701 -36.3455 -9.22167 -18.7892 109.951 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104040 CPU: 273.497, 0.00271566/step Wall: 273.497, 0.00271567/step, 0.000271567 hours remaining, 209.593750 MB of memory in use. ENERGY: 104040 443.3115 1482.6168 1721.8616 81.8611 -233910.1498 22842.5576 91.2705 0.0000 26185.9810 -181060.6898 227.0984 -207246.6708 -180983.2368 227.2832 115.7273 151.6727 537883.0668 -7.0112 -6.9332 PRESSURE: 104080 47.8153 -3.62671 15.6673 -14.0334 -305.926 -9.23164 -42.0892 50.7634 -74.5434 GPRESSURE: 104080 117.213 79.3238 -11.1287 -49.0335 -267.895 5.5908 -48.4537 91.4774 -81.8396 PRESSAVG: 104080 15.5285 42.4359 100.9 11.2438 -170.814 -29.2695 6.30725 15.1795 151.023 GPRESSAVG: 104080 14.606 54.3164 101.412 8.46755 -166.383 -17.5533 8.7386 7.69347 147.656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104080 CPU: 273.6, 0.00256412/step Wall: 273.6, 0.00256412/step, 0.000227922 hours remaining, 209.593750 MB of memory in use. ENERGY: 104080 478.8493 1485.5119 1726.8504 80.7299 -233954.7144 22814.3751 88.5003 0.0000 26171.4115 -181108.4859 226.9721 -207279.8974 -181031.3111 227.1371 -110.8847 -77.5072 537878.0200 -1.4208 -1.3735 PRESSURE: 104120 26.1964 -69.0591 -76.5495 -54.3419 145.543 -24.6655 -199.425 33.7395 51.8875 GPRESSURE: 104120 84.2821 -72.8248 -51.9068 -101.771 170.486 -4.62974 -223.788 -44.8866 91.331 PRESSAVG: 104120 22.1858 -100.083 -13.3845 -85.4187 -62.1042 -9.5578 -86.6487 58.0376 70.5469 GPRESSAVG: 104120 22.1272 -98.7128 -11.3504 -89.0702 -67.1708 -11.4349 -93.0606 63.8121 76.0023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104120 CPU: 273.702, 0.00255711/step Wall: 273.702, 0.00255711/step, 0.000198886 hours remaining, 209.593750 MB of memory in use. ENERGY: 104120 457.0993 1465.7991 1707.8571 82.9156 -233991.1673 22956.2579 92.2734 0.0000 26162.2788 -181066.6861 226.8928 -207228.9649 -180991.1548 227.4708 74.5423 115.3664 537650.7925 10.2095 10.3196 LDB: ============= START OF LOAD BALANCING ============== 277.223 LDB: ============== END OF LOAD BALANCING =============== 277.223 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 277.225 PRESSURE: 104160 -184.272 -132.071 35.2503 -124.161 22.5895 -32.9524 -106.648 -56.9389 -52.2899 GPRESSURE: 104160 -132.01 -33.3505 -20.7832 -119.89 88.8603 -38.5765 -76.1897 -26.872 -73.0338 PRESSAVG: 104160 -93.2677 -16.5869 23.9109 -7.30778 -23.001 -33.0977 -118.335 -14.8566 113.959 GPRESSAVG: 104160 -91.8211 -24.846 30.3311 -3.887 -28.0246 -27.8641 -117.78 -18.4463 117.28 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104160 CPU: 273.807, 0.00261929/step Wall: 273.807, 0.00261929/step, 0.000174619 hours remaining, 208.425781 MB of memory in use. ENERGY: 104160 469.0244 1445.8257 1723.2365 77.9701 -233846.9313 22764.1986 89.1473 0.0000 26252.3736 -181025.1551 227.6742 -207277.5287 -180948.4562 227.1084 -71.3241 -38.7277 538663.1915 -0.7700 -0.8553 PRESSURE: 104200 319.459 124.726 154.061 149.812 28.0217 75.3152 84.9459 19.7326 -62.7793 GPRESSURE: 104200 344.845 115.629 147.285 210.244 55.8626 68.6764 90.7014 18.2776 -5.78346 PRESSAVG: 104200 -3.18846 -104.797 26.8639 -93.3729 63.0157 20.5138 -83.319 -22.5423 -123.553 GPRESSAVG: 104200 -5.54238 -95.8463 24.9969 -104.008 67.1821 14.0939 -82.9277 -26.6537 -124.431 TIMING: 104200 CPU: 273.909, 0.00256845/step Wall: 273.909, 0.00256845/step, 0.000142692 hours remaining, 208.425781 MB of memory in use. ENERGY: 104200 475.4453 1423.1084 1710.4995 81.6881 -234128.8928 23022.4615 91.5682 0.0000 26320.4412 -181003.6805 228.2645 -207324.1217 -180931.4085 227.3060 94.9005 131.6413 537060.4051 -21.2421 -20.9305 LDB: ============= START OF LOAD BALANCING ============== 277.482 LDB: Largest compute 5841 load 0.017888 is 15.0% of average load 0.118888 LDB: Average compute 0.001333 is 1.1% of average load 0.118888 LDB: TIME 277.485 LOAD: AVG 0.118888 MAX 0.164651 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.426 MB LDB: TIME 277.485 LOAD: AVG 0.118888 MAX 0.164651 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 277.485 LOAD: AVG 0.118888 MAX 0.164651 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: ============== END OF LOAD BALANCING =============== 277.487 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 277.492 PRESSURE: 104240 18.3143 -70.8134 -49.4828 37.7344 -92.909 33.4171 -91.0338 -66.7526 149.1 GPRESSURE: 104240 77.9136 -13.5682 -56.7435 46.119 -83.7615 92.7428 -87.1261 7.88838 179.295 PRESSAVG: 104240 0.727242 -72.0266 -19.5414 -9.71834 -27.8101 107.417 -68.3048 28.1314 49.0169 GPRESSAVG: 104240 -0.28368 -77.5391 -13.0906 -2.57918 -22.7132 107.514 -68.8288 28.7785 45.8293 TIMING: 104240 CPU: 274.023, 0.00283665/step Wall: 274.023, 0.00283665/step, 0.000126073 hours remaining, 208.113281 MB of memory in use. ENERGY: 104240 500.0571 1436.7685 1720.7484 66.4854 -233903.2583 22825.4238 89.2810 0.0000 26245.5791 -181018.9149 227.6153 -207264.4940 -180941.2126 227.6637 24.8351 57.8157 537033.2942 7.3114 7.6108 PRESSURE: 104280 162.512 -31.4927 -5.01329 78.5337 -155.11 91.7374 8.24409 -1.36097 92.2186 GPRESSURE: 104280 197.204 -9.39717 71.7454 21.2871 -126.948 219.196 -37.2135 -57.6447 133.725 PRESSAVG: 104280 8.97305 25.6087 -92.2876 132.311 -91.9051 33.4981 -101.263 -68.6833 62.4188 GPRESSAVG: 104280 14.4695 27.4984 -94.4091 125.197 -94.5073 36.0546 -103.704 -71.625 58.9731 TIMING: 104280 CPU: 274.125, 0.00256035/step Wall: 274.125, 0.00256035/step, 8.53449e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 104280 485.0182 1446.9136 1731.4474 77.6702 -233864.3020 22832.2854 90.9899 0.0000 26210.6613 -180989.3160 227.3124 -207199.9773 -180908.1981 227.9113 33.2070 67.9937 537590.0290 -6.8378 -7.0216 PRESSURE: 104320 -180.498 91.5931 76.9364 213.023 -15.6158 15.5353 117.495 -82.071 -89.1903 GPRESSURE: 104320 -145.898 130.471 104.002 244.59 22.6991 101.703 35.1249 -15.4097 -53.6439 PRESSAVG: 104320 6.73461 20.5886 105.771 139.059 -86.3967 78.019 125.18 -21.5442 22.7057 GPRESSAVG: 104320 5.47926 17.9221 102.061 135.289 -90.7709 77.0777 131.281 -16.1212 30.2756 TIMING: 104320 CPU: 274.228, 0.00255936/step Wall: 274.228, 0.00255936/step, 5.68747e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 104320 467.9819 1453.7475 1735.8120 79.4916 -233564.6901 22622.3660 93.2998 0.0000 26168.8450 -180943.1463 226.9498 -207111.9913 -180869.6313 227.3840 -95.1015 -58.9477 537676.3464 -18.9855 -18.3387 PRESSURE: 104360 -147.018 -161.328 -76.4913 -63.762 94.0791 -56.8905 -3.3003 -123.213 32.0086 GPRESSURE: 104360 -105.271 -134.677 -90.0605 1.19651 112.044 -22.4482 -0.582389 -208.204 77.4939 PRESSAVG: 104360 -77.8305 -85.9742 -70.8235 17.4046 -69.1185 5.13439 -10.8313 -86.3335 76.7395 GPRESSAVG: 104360 -79.4378 -84.1968 -78.7776 28.8125 -64.8798 -2.81854 -7.6765 -83.7039 73.2595 TIMING: 104360 CPU: 274.331, 0.00257311/step Wall: 274.331, 0.0025731/step, 2.859e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 104360 480.4032 1452.1386 1716.5474 76.9408 -233453.5436 22747.0773 97.7758 0.0000 26035.6577 -180847.0028 225.7947 -206882.6605 -180776.7305 227.2952 -6.9769 28.0891 537353.9409 -23.4032 -23.6860 PRESSURE: 104400 -163.785 89.6211 -3.22185 115.798 -299.612 96.7179 76.1459 76.0648 79.7854 GPRESSURE: 104400 -95.6447 108.189 -121.524 100.766 -283.677 126.979 70.7949 100.044 105.754 PRESSAVG: 104400 10.6549 17.2601 -90.4881 85.513 -33.9348 99.5964 -18.9345 62.4692 58.8941 GPRESSAVG: 104400 7.73314 17.0899 -78.0341 86.7661 -34.2797 108.634 -27.3522 63.5879 61.8529 TIMING: 104400 CPU: 274.433, 0.00256306/step Wall: 274.433, 0.00256306/step, 0 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104400 489.8503 1450.1054 1712.8223 74.7971 -233498.6429 22523.0178 96.3050 0.0000 26362.8455 -180788.8994 228.6323 -207151.7449 -180718.0580 227.8289 -127.8706 -91.1894 538100.4553 11.8714 11.7688 TCL: Setting parameter langevintemp to 233 TCL: Setting parameter langevinpistontemp to 233 TCL: Running for 600 steps PRESSURE: 104400 -160.883 92.0571 -1.753 118.234 -302.554 93.3118 77.6147 72.6592 80.1122 GPRESSURE: 104400 -96.9527 108.32 -121.24 100.897 -284.495 126.805 71.0786 99.8701 106.703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104400 489.8503 1450.1054 1712.8223 74.7971 -233498.6420 22523.0178 96.3050 0.0000 26362.0568 -180789.6873 228.6254 -207151.7441 -180714.1256 228.6254 -127.7749 -91.5814 538100.4553 -127.7749 -91.5814 PRESSURE: 104440 -200.299 39.6327 -34.0346 64.343 -67.3696 86.0311 2.56762 79.9174 99.222 GPRESSURE: 104440 -142.594 66.789 -49.1034 61.3157 -4.5501 -29.8349 3.0982 95.8144 75.4937 PRESSAVG: 104440 -107.247 -28.0638 -38.0069 10.1785 -22.1715 35.5075 31.08 22.3536 4.03462 GPRESSAVG: 104440 -106.213 -30.923 -48.6147 5.54275 -20.2065 34.1837 37.3858 23.2402 0.900212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104440 CPU: 274.542, 0.00256962/step Wall: 274.542, 0.00256962/step, 0.000399719 hours remaining, 208.312500 MB of memory in use. ENERGY: 104440 511.2031 1493.1834 1726.9662 80.5699 -233358.5527 22517.2176 88.8872 0.0000 26233.2937 -180707.2315 227.5087 -206940.5252 -180631.7579 228.9992 -56.1488 -23.8834 537454.6826 -41.7946 -41.8396 PRESSURE: 104480 105.983 72.1331 137.368 32.8417 -207.809 -37.6847 167.08 -8.65127 233.26 GPRESSURE: 104480 114.633 93.3296 134.821 34.5835 -114.442 0.19436 204.856 -55.3286 237.161 PRESSAVG: 104480 85.9785 38.3494 -68.9812 17.5026 -134.083 39.6684 -46.1498 52.9677 38.5008 GPRESSAVG: 104480 87.9994 44.5845 -59.5516 17.4835 -135.106 36.5887 -47.1739 53.5857 38.1706 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104480 CPU: 274.644, 0.00256992/step Wall: 274.644, 0.00256992/step, 0.00037121 hours remaining, 208.312500 MB of memory in use. ENERGY: 104480 473.6976 1431.7319 1732.7557 77.5468 -233496.4888 22714.8436 89.2799 0.0000 26342.4958 -180634.1375 228.4558 -206976.6333 -180558.7991 227.9785 43.8111 79.1173 536826.1136 -3.2011 -2.9786 PRESSURE: 104520 -95.4002 31.6503 -142.3 -126.555 56.1528 -93.442 -127.524 -77.9087 -88.5159 GPRESSURE: 104520 -63.7748 -7.44606 -129.399 -107.249 71.0496 -149.569 -76.4507 -57.3377 -33.2494 PRESSAVG: 104520 30.8095 79.1746 -40.7243 -19.0291 -102.111 -22.6865 -11.4372 -11.9095 74.7997 GPRESSAVG: 104520 29.5924 75.8915 -41.0912 -15.9445 -102.197 -23.7269 -14.4337 -12.3408 75.9751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104520 CPU: 274.747, 0.00256096/step Wall: 274.747, 0.00256096/step, 0.000341461 hours remaining, 208.312500 MB of memory in use. ENERGY: 104520 494.8177 1443.7515 1729.0591 86.8863 -233369.3576 22493.1723 91.3205 0.0000 26430.7358 -180599.6143 229.2210 -207030.3501 -180529.5559 228.4178 -42.5878 -8.6582 536824.8851 1.1660 1.1235 PRESSURE: 104560 -111.479 213.091 -112.799 47.4184 25.9277 63.9024 -86.2626 107.922 128.525 GPRESSURE: 104560 -107.164 215.765 -171.531 88.6737 48.6226 100.249 -38.1576 26.9165 193.127 PRESSAVG: 104560 8.3052 134.427 -113.141 -36.752 68.4702 -56.5638 -98.9316 -17.5418 -20.6267 GPRESSAVG: 104560 8.57667 132.549 -115.38 -35.9374 64.1513 -57.8134 -94.2313 -21.7816 -18.2908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104560 CPU: 274.849, 0.00254454/step Wall: 274.849, 0.00254454/step, 0.000310999 hours remaining, 208.312500 MB of memory in use. ENERGY: 104560 482.5758 1438.4717 1706.0268 81.7257 -233519.7166 22646.4717 90.8411 0.0000 26485.1633 -180588.4405 229.6931 -207073.6038 -180514.0637 229.0648 14.3244 44.8621 536865.2657 18.7162 18.1457 PRESSURE: 104600 -84.2407 124.838 -46.3877 -1.17655 -99.6189 -29.7801 -6.97987 -4.16594 99.9654 GPRESSURE: 104600 -56.6801 167.129 -18.4664 -51.9553 -42.598 22.4911 -32.2904 -76.8541 113.625 PRESSAVG: 104600 -11.3655 112.482 -3.77265 -43.344 -84.0593 3.51754 28.9462 31.4876 165.596 GPRESSAVG: 104600 -12.7076 118.934 -9.17201 -42.7871 -89.5152 -3.66927 28.3626 37.7603 171.994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104600 CPU: 274.95, 0.00254052/step Wall: 274.95, 0.00254052/step, 0.00028228 hours remaining, 208.312500 MB of memory in use. ENERGY: 104600 489.2322 1476.2591 1727.8084 85.7279 -233200.4391 22508.9248 85.4883 0.0000 26275.9645 -180551.0338 227.8788 -206826.9983 -180475.9550 229.2600 -27.9647 4.7824 536778.7356 23.3902 23.2571 PRESSURE: 104640 26.9293 -56.2153 153.052 -102.998 -146.477 -41.8712 154.831 -23.3672 -41.1667 GPRESSURE: 104640 66.0694 -107.751 181.543 -88.7812 -84.6885 31.6712 19.7854 -16.4639 -46.1351 PRESSAVG: 104640 41.8868 -30.2653 7.41181 -118.964 -17.2959 -74.0803 27.3907 -59.4409 -6.71298 GPRESSAVG: 104640 45.0191 -29.5603 18.569 -119.831 -12.1393 -55.0316 19.9022 -73.7867 -15.6907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104640 CPU: 275.052, 0.0025435/step Wall: 275.052, 0.0025435/step, 0.00025435 hours remaining, 208.312500 MB of memory in use. ENERGY: 104640 483.2089 1462.4805 1743.9005 77.6049 -233371.6674 22610.5356 88.2419 0.0000 26445.8646 -180459.8306 229.3523 -206905.6952 -180386.8806 228.6738 -53.5715 -21.5847 536879.3494 5.9593 5.7297 PRESSURE: 104680 -78.4314 66.8004 115.259 152.905 -118.081 12.5721 124.238 71.1823 132.579 GPRESSURE: 104680 -85.1788 61.3737 137.205 96.1422 -41.8264 79.1135 75.8473 53.9675 159.011 PRESSAVG: 104680 -39.8878 -18.7027 87.0029 12.212 41.4667 14.9949 101.309 56.4717 6.02236 GPRESSAVG: 104680 -46.3309 -25.8146 76.3771 10.8537 42.1557 3.83403 103.874 64.1727 11.8696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104680 CPU: 275.154, 0.00255854/step Wall: 275.154, 0.00255854/step, 0.000227426 hours remaining, 208.312500 MB of memory in use. ENERGY: 104680 503.5776 1479.5624 1724.0447 79.5875 -233254.5373 22600.3519 98.3176 0.0000 26414.7035 -180354.3922 229.0820 -206769.0957 -180277.8089 229.6821 -21.3111 10.6687 537507.7427 2.5338 2.5648 PRESSURE: 104720 -40.612 -41.7967 41.6214 61.1478 61.1703 247.499 67.1761 272.188 -67.9347 GPRESSURE: 104720 -44.3502 -23.696 15.2233 33.8664 86.9429 283.473 65.2622 273.715 20.0155 PRESSAVG: 104720 -142.534 -36.5816 5.604 66.6873 -27.3386 45.077 10.8399 87.7614 64.6427 GPRESSAVG: 104720 -135.332 -33.573 6.48247 62.9517 -30.5204 53.9818 14.7438 85.1075 62.1402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104720 CPU: 275.257, 0.00255332/step Wall: 275.257, 0.00255332/step, 0.000198592 hours remaining, 208.312500 MB of memory in use. ENERGY: 104720 501.3959 1417.1930 1725.1353 78.0989 -233273.0073 22642.9968 91.0514 0.0000 26393.6503 -180423.4857 228.8994 -206817.1360 -180350.2942 229.7081 -15.7921 20.8694 537522.0340 -35.0767 -34.5706 PRESSURE: 104760 -187.267 -56.3581 -82.0023 6.6332 10.5779 -55.9174 -61.4009 -42.129 -48.4082 GPRESSURE: 104760 -165.17 -65.6235 -79.8361 -20.0853 54.5396 -71.7439 -6.9137 -10.9726 -10.0631 PRESSAVG: 104760 -51.9416 -52.4829 39.9825 31.3791 118.983 85.2464 63.5729 102.8 -6.59471 GPRESSAVG: 104760 -61.5547 -54.1737 43.8065 33.5761 131.508 71.9588 57.4749 106.825 -9.84021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104760 CPU: 275.359, 0.00256247/step Wall: 275.359, 0.00256247/step, 0.000170831 hours remaining, 208.312500 MB of memory in use. ENERGY: 104760 513.6328 1439.7939 1765.5824 78.0189 -233298.6365 22624.1186 88.4359 0.0000 26403.9531 -180385.1008 228.9888 -206789.0539 -180313.7934 229.8909 -75.0324 -40.2312 537175.2652 20.1490 20.0376 PRESSURE: 104800 -107.019 5.99416 -98.036 44.7063 -44.7684 77.7638 -135.024 72.3923 -216.694 GPRESSURE: 104800 12.4358 -59.1499 -120.355 14.3963 -81.0943 47.7929 -124.102 111.328 -184.946 PRESSAVG: 104800 -14.5567 -106.065 -65.5228 -68.2573 51.0052 25.4718 -77.0686 21.1793 -61.1421 GPRESSAVG: 104800 -11.8761 -106.863 -66.3229 -64.2204 43.2928 29.1638 -71.7276 23.1627 -55.9213 TIMING: 104800 CPU: 275.462, 0.00256483/step Wall: 275.462, 0.00256483/step, 0.000142491 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104800 503.9869 1466.9029 1711.3138 74.3876 -233359.7562 22670.4121 86.2324 0.0000 26510.5486 -180335.9719 229.9132 -206846.5205 -180256.9396 229.6760 -122.8272 -84.5347 537219.4357 -8.2312 -8.1682 PRESSURE: 104840 24.5998 -8.4694 132.812 59.6125 8.77219 -19.5737 70.8966 -29.6641 -102.988 GPRESSURE: 104840 22.8845 16.224 109.001 -9.21587 130.926 -62.4216 40.5413 -37.2927 -120.343 PRESSAVG: 104840 97.9056 67.4503 7.29978 128.475 30.309 102.697 -41.1982 99.2659 -49.9864 GPRESSAVG: 104840 104.701 63.3197 -1.485 130.289 31.216 101.63 -40.231 100.337 -57.8232 TIMING: 104840 CPU: 275.565, 0.00258411/step Wall: 275.565, 0.00258411/step, 0.00011485 hours remaining, 208.312500 MB of memory in use. ENERGY: 104840 459.8717 1449.3955 1753.1806 76.2719 -233256.4839 22548.2405 94.9083 0.0000 26514.7679 -180359.8475 229.9498 -206874.6154 -180283.2501 229.8544 -23.2052 11.1557 537007.9924 26.0761 26.0312 PRESSURE: 104880 -19.579 -154.665 -142.623 -126.606 118.916 -11.5537 -183.469 -16.2644 -65.621 GPRESSURE: 104880 -8.33495 -57.1591 -121.269 -172.459 160.781 18.9416 -178.878 24.6254 -15.7693 PRESSAVG: 104880 75.148 -49.1665 12.0361 2.78638 38.9693 7.29796 -40.0651 1.13959 -80.9445 GPRESSAVG: 104880 71.1428 -39.6043 23.3628 -3.10098 37.3307 8.87315 -45.5751 4.4726 -75.2676 TIMING: 104880 CPU: 275.667, 0.00255914/step Wall: 275.667, 0.00255914/step, 8.53048e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 104880 516.6608 1465.1707 1744.2405 79.7897 -233238.8422 22535.5860 91.4231 0.0000 26529.7832 -180276.1883 230.0800 -206805.9714 -180197.8766 230.3563 11.2386 45.5590 536704.9333 11.0576 11.0686 PRESSURE: 104920 75.0715 -5.49141 -75.0956 50.7688 200.933 61.4206 -17.8804 0.0135254 -79.4566 GPRESSURE: 104920 137.109 -17.002 -68.9779 -7.11931 235.048 87.4706 -17.9564 -85.2203 -74.5973 PRESSAVG: 104920 -11.8292 -88.0112 -46.2015 -53.3532 141.21 31.5682 -40.5632 5.64566 -159.125 GPRESSAVG: 104920 -10.7865 -95.6995 -56.1876 -48.2544 141.933 44.09 -27.8745 -10.8101 -159.444 TIMING: 104920 CPU: 275.769, 0.00254942/step Wall: 275.769, 0.00254942/step, 5.66538e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 104920 467.1514 1479.1060 1728.5296 85.9809 -233330.0397 22698.1000 91.4266 0.0000 26533.2469 -180246.4983 230.1101 -206779.7452 -180163.9178 230.8550 65.5160 99.1866 537149.6264 -9.9149 -9.4327 PRESSURE: 104960 261.842 -115.711 130.975 -73.2557 -50.6827 27.6076 262.717 -13.7347 -281.839 GPRESSURE: 104960 366.945 -120.11 99.156 -164.134 -89.1582 63.9653 287.324 -69.3487 -241.998 PRESSAVG: 104960 170.112 -6.35892 13.285 40.3529 -68.5882 91.6055 121.332 26.328 -36.6354 GPRESSAVG: 104960 173.135 -2.44812 29.8282 40.1953 -73.2676 75.5378 101.359 35.1172 -34.6876 TIMING: 104960 CPU: 275.872, 0.0025593/step Wall: 275.872, 0.0025593/step, 2.84366e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 104960 490.4068 1456.3971 1741.3699 79.5609 -233348.3478 22739.8544 89.5141 0.0000 26502.9026 -180248.3420 229.8469 -206751.2446 -180174.2729 230.8418 -23.5599 11.9295 537829.5017 21.6293 21.7268 PRESSURE: 105000 -135.491 -90.1124 82.9167 -28.571 -230.708 94.2778 222.948 74.0404 -460.909 GPRESSURE: 105000 -146.038 -85.2019 4.453 -77.7522 -154.754 112.434 248.199 5.89183 -407.834 PRESSAVG: 105000 80.4502 13.271 5.24108 62.812 27.5706 -18.8446 129.941 -41.7995 -150.796 GPRESSAVG: 105000 79.5213 8.75019 -8.22653 57.4161 30.3725 -18.1801 138.952 -35.8672 -152.013 TIMING: 105000 CPU: 275.976, 0.00261006/step Wall: 275.976, 0.00261006/step, 0 hours remaining, 208.312500 MB of memory in use. ENERGY: 105000 488.6882 1480.6235 1749.6853 79.8133 -232995.5725 22337.9994 88.6711 0.0000 26522.9045 -180247.1873 230.0204 -206770.0918 -180168.2642 230.3444 -275.7030 -236.2089 538331.5743 -14.2584 -14.0397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE Annealing.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 TCL: Setting parameter langevintemp to 234 TCL: Setting parameter langevinpistontemp to 234 TCL: Running for 600 steps PRESSURE: 105000 -129.765 -87.9312 83.2943 -26.3898 -233.705 94.1167 223.325 73.8793 -455.976 GPRESSURE: 105000 -146.157 -85.6416 4.39792 -78.1921 -153.775 112.885 248.144 6.34325 -407.63 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 105000 488.6882 1480.6235 1749.6853 79.8133 -232995.5734 22337.9994 88.6711 0.0000 26522.1235 -180247.9691 230.0136 -206770.0926 -180173.5405 230.0136 -273.1485 -235.8538 538331.5743 -273.1485 -235.8538 PRESSURE: 105040 71.1349 96.2339 22.3188 116.441 362.185 146.288 109.578 133.713 175.064 GPRESSURE: 105040 160.777 44.4762 33.8623 120.961 378.217 169.227 84.2507 163.91 177.19 PRESSAVG: 105040 -64.3559 -7.14298 33.5613 54.2499 61.2674 115.091 152.273 104.022 -84.2912 GPRESSAVG: 105040 -63.2528 -5.88161 44.91 60.4887 65.2841 118.513 147.456 97.1952 -88.7928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105040 CPU: 276.103, 0.0025657/step Wall: 276.103, 0.0025657/step, 0.000399109 hours remaining, 208.312500 MB of memory in use. ENERGY: 105040 467.8219 1453.8778 1727.7427 91.7425 -233585.7614 22898.4594 82.1708 0.0000 26615.6156 -180248.3306 230.8244 -206863.9462 -180171.9993 230.1615 202.7947 238.7279 537123.3933 -29.1266 -28.9205 PRESSURE: 105080 38.588 41.7166 44.3027 32.4723 -131.661 14.2106 123.505 11.21 -148.508 GPRESSURE: 105080 16.5889 79.8221 -28.0312 -27.1866 -30.7985 57.1889 141.283 -16.0831 -134.949 PRESSAVG: 105080 84.5993 19.017 32.9246 8.40304 -11.8078 35.7528 110.171 31.1109 74.7406 GPRESSAVG: 105080 79.5065 12.5817 24.5757 11.3599 -14.7751 39.8968 116.81 34.7932 82.2239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105080 CPU: 276.206, 0.00256702/step Wall: 276.206, 0.00256702/step, 0.000370792 hours remaining, 208.312500 MB of memory in use. ENERGY: 105080 483.4893 1466.9343 1750.1170 82.3596 -233226.7053 22544.0443 87.7015 0.0000 26525.7048 -180286.3545 230.0447 -206812.0594 -180205.5042 230.6220 -80.5270 -49.7196 537733.5064 49.1774 48.9851 PRESSURE: 105120 -76.9466 -49.1192 88.3106 -53.8772 2.1122 47.4277 141.722 6.67498 -82.8757 GPRESSURE: 105120 -49.1287 -105.03 -3.27938 -2.80431 74.9785 24.7197 136.55 -9.6634 -76.9502 PRESSAVG: 105120 -67.8561 168.198 54.5765 159.505 -7.21008 89.3072 116.049 57.6457 16.1461 GPRESSAVG: 105120 -67.5841 174.909 59.6321 161.901 -4.93385 80.0106 110.104 59.3907 14.0013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105120 CPU: 276.308, 0.00256042/step Wall: 276.308, 0.00256042/step, 0.00034139 hours remaining, 208.312500 MB of memory in use. ENERGY: 105120 487.0331 1454.0889 1742.6749 82.5805 -233169.8029 22609.7259 91.4568 0.0000 26490.4628 -180211.7800 229.7390 -206702.2428 -180134.5995 229.8883 -52.5700 -17.0335 537492.7186 -19.6400 -19.5056 PRESSURE: 105160 189.598 9.60138 -118.209 53.6386 161.26 -38.8224 -34.8407 -1.97842 80.579 GPRESSURE: 105160 215.997 -61.8587 -88.0568 118.289 195.414 -29.356 -38.9886 -55.8526 127.93 PRESSAVG: 105160 -129.64 31.7446 43.8362 67.6558 127.46 33.5248 118.014 37.7108 19.094 GPRESSAVG: 105160 -125.966 31.6683 42.7191 66.5876 119.964 41.8872 129.355 30.8184 23.2994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105160 CPU: 276.411, 0.00255959/step Wall: 276.411, 0.00255959/step, 0.000312839 hours remaining, 208.312500 MB of memory in use. ENERGY: 105160 484.9444 1448.4993 1741.9495 76.2985 -233691.9014 22958.1385 98.5510 0.0000 26712.0518 -180171.4684 231.6608 -206883.5202 -180092.1624 230.7058 143.8125 179.7803 536928.3902 5.6380 5.7659 PRESSURE: 105200 -266.763 -52.2498 120.371 -9.70778 33.3081 -148.42 183.403 -131.25 -115.177 GPRESSURE: 105200 -245.343 -58.1378 150.641 -37.4607 83.283 -136.287 151.145 -118.308 -71.4179 PRESSAVG: 105200 42.0896 -53.1988 -33.1207 -13.3417 60.3448 -89.2985 34.4827 -55.0902 -7.65471 GPRESSAVG: 105200 41.1469 -40.6985 -37.1353 -23.0903 62.8826 -92.8546 27.3824 -41.8972 -9.06716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105200 CPU: 276.513, 0.00256756/step Wall: 276.513, 0.00256756/step, 0.000285284 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105200 469.3565 1428.8539 1742.1780 79.7351 -233068.5668 22575.8648 92.1112 0.0000 26533.7877 -180146.6796 230.1148 -206680.4673 -180066.4734 230.6359 -116.2108 -77.8259 538322.5506 31.5932 31.6541 PRESSURE: 105240 213.971 -48.3772 125.714 -29.4925 -16.9027 -57.1777 172.796 -74.5272 171.564 GPRESSURE: 105240 260.806 -96.5912 86.9817 -117.337 -6.79048 -81.9702 221.48 -67.363 208.631 PRESSAVG: 105240 63.0214 19.9558 26.1539 52.9838 -115.032 -36.3514 90.6022 -34.8272 -76.8385 GPRESSAVG: 105240 62.0019 10.5119 36.0479 48.9812 -115.023 -40.6018 93.2112 -47.7809 -76.3482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105240 CPU: 276.615, 0.00255016/step Wall: 276.615, 0.00255016/step, 0.000255016 hours remaining, 208.312500 MB of memory in use. ENERGY: 105240 481.1687 1480.0733 1742.5526 90.4806 -233169.4962 22719.6648 87.5106 0.0000 26486.0535 -180081.9920 229.7008 -206568.0456 -180007.2420 230.5367 122.8773 154.2155 538220.4990 -42.9496 -43.1229 PRESSURE: 105280 223.542 -157.266 -19.8453 -125.148 -92.8446 -170.108 -1.65239 -218.764 -78.5411 GPRESSURE: 105280 230.357 -172.044 -12.6359 -87.9409 -14.7185 -175.778 10.3371 -199.693 -60.5556 PRESSAVG: 105280 62.9818 -93.7099 53.9237 -79.0677 -36.2749 -141.267 85.2966 -178.192 31.4792 GPRESSAVG: 105280 66.2554 -90.6123 45.2663 -81.2573 -33.1984 -136.254 80.2466 -172.724 25.1164 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105280 CPU: 276.718, 0.00256448/step Wall: 276.718, 0.00256448/step, 0.000227954 hours remaining, 208.312500 MB of memory in use. ENERGY: 105280 501.7414 1470.9200 1754.9069 82.9011 -233107.4473 22747.0328 88.6006 0.0000 26486.1171 -179975.2274 229.7013 -206461.3445 -179899.7337 230.3285 17.3854 51.6944 537988.6497 19.3954 19.3911 PRESSURE: 105320 129.334 30.8128 184.854 72.6493 -26.8688 -57.5635 192.848 -72.1989 48.91 GPRESSURE: 105320 204.531 -16.3956 266.982 32.6912 -21.5746 -16.7187 123.131 69.0359 70.9713 PRESSAVG: 105320 69.9525 -65.5744 45.862 -19.9201 -75.0774 -84.8708 71.048 -116.071 -87.2526 GPRESSAVG: 105320 65.5464 -66.7641 48.0174 -22.448 -74.58 -82.7685 76.8002 -119.791 -83.6279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105320 CPU: 276.82, 0.00255525/step Wall: 276.82, 0.00255524/step, 0.000198741 hours remaining, 208.312500 MB of memory in use. ENERGY: 105320 463.6748 1453.7160 1749.6527 83.0296 -233017.9874 22675.6307 86.2620 0.0000 26533.8068 -179972.2146 230.1149 -206506.0215 -179887.4701 230.0833 50.4584 84.6427 538385.7988 -30.7925 -30.8872 PRESSURE: 105360 -130.639 7.61548 91.5891 5.3057 -118.554 46.2902 45.0018 51.6694 -164.257 GPRESSURE: 105360 -110.643 82.1842 45.8042 -35.4692 -18.4149 30.2197 36.2996 59.6838 -181.173 PRESSAVG: 105360 20.0221 -24.4838 59.3684 -1.69501 -5.00258 60.703 34.7171 44.313 -9.8334 GPRESSAVG: 105360 19.7592 -33.828 56.1336 8.63196 -2.73319 55.4882 24.7764 51.4737 -12.6264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105360 CPU: 276.922, 0.0025448/step Wall: 276.922, 0.0025448/step, 0.000169653 hours remaining, 208.312500 MB of memory in use. ENERGY: 105360 513.8238 1431.2886 1765.2970 84.4039 -232856.3240 22533.2434 74.1470 0.0000 26491.8915 -179962.2288 229.7514 -206454.1203 -179885.9422 230.8628 -137.8166 -103.4101 539185.6097 1.7287 1.4665 PRESSURE: 105400 122.818 36.0295 74.9191 43.1755 -222.695 -158.095 6.07899 -100.912 -92.1467 GPRESSURE: 105400 143.134 40.2076 32.7011 40.4604 -152.593 -168.829 72.5341 -66.5359 -76.2314 PRESSAVG: 105400 59.1661 -67.4426 27.4274 -65.0087 -134.707 -90.3669 -19.6831 -57.5516 14.5826 GPRESSAVG: 105400 60.9552 -58.2491 31.4375 -64.8411 -136.373 -88.2441 -24.1377 -56.3459 15.5807 TIMING: 105400 CPU: 277.024, 0.0025507/step Wall: 277.024, 0.0025507/step, 0.000141706 hours remaining, 208.312500 MB of memory in use. ENERGY: 105400 487.2425 1496.6320 1723.8995 83.3813 -232765.4666 22443.8209 90.3526 0.0000 26423.2957 -180016.8421 229.1565 -206440.1378 -179942.5339 230.4058 -64.0079 -28.5634 538003.1629 -20.3195 -19.9456 PRESSURE: 105440 207.601 -123.713 36.508 -66.1393 -84.5305 13.9852 -45.789 129.613 52.4546 GPRESSURE: 105440 237.64 -134.658 30.8981 -133.458 -17.1134 60.8555 -27.2017 108.917 60.9662 PRESSAVG: 105440 42.3566 -53.5514 42.0779 -19.0968 -52.3748 -65.0326 -49.1781 21.5255 -6.11409 GPRESSAVG: 105440 44.167 -54.7913 39.1588 -25.2234 -52.746 -67.1809 -42.0481 24.1995 -8.84425 TIMING: 105440 CPU: 277.126, 0.0025589/step Wall: 277.126, 0.0025589/step, 0.000113729 hours remaining, 208.312500 MB of memory in use. ENERGY: 105440 477.1553 1420.8503 1744.7905 82.8798 -233062.4023 22575.5963 95.2720 0.0000 26724.7549 -179941.1032 231.7709 -206665.8581 -179861.8774 230.8492 58.5083 93.8309 538054.5552 -5.3774 -5.8077 PRESSURE: 105480 234.881 -45.7669 65.23 82.3451 -143.814 -104.667 7.1265 -33.2766 -1.79555 GPRESSURE: 105480 256.94 -57.1257 140.659 106.052 -93.4246 -80.3797 0.596513 -43.7545 16.9151 PRESSAVG: 105480 91.8692 -19.393 37.1205 70.7692 -105.243 19.0364 -24.193 114.043 -19.357 GPRESSAVG: 105480 90.1953 -25.6255 39.0669 77.3984 -105.265 20.0876 -31.0929 101.137 -18.3562 TIMING: 105480 CPU: 277.229, 0.00256411/step Wall: 277.229, 0.00256411/step, 8.54703e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 105480 501.0184 1478.4924 1750.0526 78.0743 -233218.8400 22672.8877 96.9385 0.0000 26726.3202 -179915.0559 231.7845 -206641.3760 -179834.7938 230.9196 29.7572 60.1434 538095.8780 -10.9102 -11.1421 PRESSURE: 105520 -61.7894 69.7972 12.9241 232.594 45.3667 104.478 54.2822 91.916 -173.579 GPRESSURE: 105520 3.72877 96.0806 36.2169 210.989 68.9765 174.138 55.0422 39.2097 -157.989 PRESSAVG: 105520 -57.3602 5.03958 81.3122 152.376 -45.847 -6.12375 72.8588 25.2743 118.155 GPRESSAVG: 105520 -59.6266 10.4364 76.8883 145.83 -51.4333 -6.35902 85.7222 33.9042 127.487 TIMING: 105520 CPU: 277.331, 0.00255459/step Wall: 277.331, 0.00255459/step, 5.67686e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 105520 496.4720 1466.1430 1742.2041 75.7970 -233126.9593 22607.2223 97.9163 0.0000 26736.2984 -179904.9063 231.8710 -206641.2047 -179825.3160 231.3146 -63.3338 -28.4279 538186.5343 4.9825 5.4757 PRESSURE: 105560 163.925 -45.5641 9.71465 105.992 21.564 76.931 97.0271 18.5392 -253.994 GPRESSURE: 105560 188.166 -26.4251 42.1114 137.056 94.8225 113.632 21.4659 21.7523 -255.869 PRESSAVG: 105560 139.732 41.087 -34.1994 206.81 66.3875 181.656 35.1348 139.918 -85.8773 GPRESSAVG: 105560 136.103 47.8315 -28.6742 207.943 68.0533 190.494 26.3767 128.106 -85.2083 TIMING: 105560 CPU: 277.433, 0.00254852/step Wall: 277.433, 0.00254852/step, 2.83169e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 105560 470.4223 1459.6776 1739.9603 85.0392 -232901.3816 22581.8373 92.1893 0.0000 26627.6268 -179844.6288 230.9286 -206472.2556 -179767.9845 231.6648 -22.8351 9.0400 539398.8435 40.0807 39.6494 PRESSURE: 105600 41.547 170.679 52.5697 238.016 78.2375 91.1606 177.232 38.1951 -58.5264 GPRESSURE: 105600 39.5219 181.968 -50.4892 207.518 87.4366 97.3556 176.24 -36.0613 32.1627 PRESSAVG: 105600 -24.2626 73.5187 46.445 181.219 35.1783 67.0456 152.08 16.1518 -2.93245 GPRESSAVG: 105600 -23.4643 66.8591 48.251 181.433 38.8317 58.4872 148.318 27.306 -7.70834 TIMING: 105600 CPU: 277.535, 0.00254613/step Wall: 277.535, 0.00254613/step, 0 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105600 500.1387 1444.5692 1745.9482 81.4659 -233208.5295 22760.6641 90.5405 0.0000 26733.6626 -179851.5404 231.8482 -206585.2030 -179769.9512 231.6694 20.4194 53.0404 538249.6786 2.6611 2.5530 TCL: Setting parameter langevintemp to 235 TCL: Setting parameter langevinpistontemp to 235 TCL: Running for 600 steps PRESSURE: 105600 43.7322 169.292 48.5859 236.629 76.9477 89.746 173.248 36.78 -60.1467 GPRESSURE: 105600 39.736 182.081 -50.1757 207.631 88.2988 97.7491 176.553 -35.6683 32.3027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105600 500.1387 1444.5692 1745.9482 81.4659 -233208.5297 22760.6640 90.5405 0.0000 26732.8712 -179852.3320 231.8413 -206585.2032 -179776.9522 231.8413 20.1778 53.4459 538249.6786 20.1778 53.4459 PRESSURE: 105640 -248.637 36.8669 28.6941 3.21199 -293.872 10.4239 221.048 -1.95486 -126.812 GPRESSURE: 105640 -222.202 -57.0204 58.4178 62.7136 -253.069 22.4354 184.901 -80.2854 -100.144 PRESSAVG: 105640 -40.1179 141.43 19.3365 158.503 3.55917 25.9596 188.582 -14.1862 -5.54487 GPRESSAVG: 105640 -33.1739 145.246 14.7993 151.962 -1.63767 37.3717 195.608 -22.2749 -6.9138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105640 CPU: 277.643, 0.00255802/step Wall: 277.643, 0.00255801/step, 0.000397913 hours remaining, 208.312500 MB of memory in use. ENERGY: 105640 500.0159 1448.8482 1747.5167 83.6776 -232765.5872 22352.7376 93.1341 0.0000 26633.6382 -179906.0190 230.9807 -206539.6572 -179826.3155 231.1595 -223.1072 -191.8052 538500.9228 -14.0345 -13.9085 PRESSURE: 105680 -15.3019 209.385 -20.9185 169.854 104.591 3.9271 123.725 35.9357 -22.4481 GPRESSURE: 105680 60.9453 119.782 -20.5244 209.342 122.849 -6.6599 61.0665 84.8151 3.4667 PRESSAVG: 105680 -67.0717 205.492 -6.53482 164.151 48.8733 -44.9382 157.665 -36.3532 -57.8245 GPRESSAVG: 105680 -64.7278 196.059 -1.04885 176.806 49.9311 -55.7131 164.613 -30.8058 -61.2429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105680 CPU: 277.745, 0.00254932/step Wall: 277.745, 0.00254933/step, 0.000368236 hours remaining, 208.312500 MB of memory in use. ENERGY: 105680 453.0730 1450.2505 1724.0673 78.7320 -232998.1185 22601.2967 84.8822 0.0000 26730.1206 -179875.6963 231.8175 -206605.8169 -179798.8035 231.0976 22.2802 62.4202 538049.0651 -25.3410 -25.3465 PRESSURE: 105720 -143.363 26.344 -75.219 17.0976 36.5079 6.97811 48.5768 62.9915 -36.3504 GPRESSURE: 105720 -135.807 46.383 -66.4287 -23.952 70.6003 92.7545 -73.192 -36.4616 28.2758 PRESSAVG: 105720 -67.786 2.53811 30.7499 -19.8384 37.8943 -49.4396 169.759 8.06705 35.7958 GPRESSAVG: 105720 -73.4398 5.03242 18.8541 -19.9224 39.2382 -52.0951 160.616 9.44355 39.2013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105720 CPU: 277.847, 0.00255491/step Wall: 277.847, 0.00255491/step, 0.000340654 hours remaining, 208.312500 MB of memory in use. ENERGY: 105720 479.7968 1499.7555 1718.9238 77.0877 -232695.7797 22395.3244 84.1029 0.0000 26584.2068 -179856.5819 230.5520 -206440.7887 -179783.5934 230.9499 -47.7352 -12.3105 538481.0164 1.9680 1.6666 PRESSURE: 105760 40.7808 -62.7833 -67.5065 -108.155 83.8457 142.829 -29.5484 144.799 303.41 GPRESSURE: 105760 123.186 -90.5654 -35.8251 -128.886 109.192 138.532 -107.161 100.345 302.422 PRESSAVG: 105760 -60.7834 -8.93737 -42.0162 -39.1604 -15.1545 -10.4348 43.0906 16.2714 63.1883 GPRESSAVG: 105760 -62.507 -2.06371 -41.9152 -56.2395 -14.1729 -9.05716 51.9346 17.8056 63.6835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105760 CPU: 277.949, 0.00254396/step Wall: 277.949, 0.00254396/step, 0.000310929 hours remaining, 208.312500 MB of memory in use. ENERGY: 105760 485.8998 1446.9591 1719.0881 78.2951 -232731.1296 22502.8175 89.0345 0.0000 26629.4180 -179779.6174 230.9441 -206409.0353 -179701.8769 231.3411 142.6790 178.2663 538089.8501 -4.2498 -4.3321 PRESSURE: 105800 188.762 14.7207 -35.4501 -56.2566 170.017 160.062 -77.4312 111.157 264.271 GPRESSURE: 105800 141.668 1.58624 -56.8725 -76.9761 255.444 88.7343 -84.47 137.05 325.115 PRESSAVG: 105800 -139.959 4.49709 2.34225 -66.7556 59.1534 22.5629 -7.25545 2.20811 64.8479 GPRESSAVG: 105800 -137.743 2.46577 10.1284 -56.975 61.2889 27.9446 -17.2126 1.88199 60.7451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105800 CPU: 278.051, 0.00254585/step Wall: 278.051, 0.00254585/step, 0.000282872 hours remaining, 208.312500 MB of memory in use. ENERGY: 105800 477.8614 1447.9599 1724.6351 85.1719 -233076.4458 22852.0104 99.5031 0.0000 26659.0127 -179730.2913 231.2008 -206389.3040 -179661.6454 231.9793 207.6836 240.7421 538266.0072 -5.3192 -5.2362 PRESSURE: 105840 -200.757 -53.5125 -117.334 -72.8778 -108.699 61.6236 -144.57 -39.3276 -292.803 GPRESSURE: 105840 -152.356 -66.1927 -100.495 -37.4132 -83.9123 68.2852 -116.561 -4.93465 -260.459 PRESSAVG: 105840 -142.468 -65.9851 -40.9458 -103.474 200.919 26.5299 -87.8898 -53.5371 13.8348 GPRESSAVG: 105840 -140.457 -65.5922 -43.7443 -99.6424 198.184 19.9932 -86.0164 -54.9632 16.3085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105840 CPU: 278.153, 0.00256475/step Wall: 278.153, 0.00256475/step, 0.000256475 hours remaining, 208.312500 MB of memory in use. ENERGY: 105840 494.4365 1497.6109 1719.0668 86.2509 -232661.6807 22438.7043 102.0703 0.0000 26611.9201 -179711.6209 230.7924 -206323.5409 -179636.6065 231.6389 -200.7531 -165.5759 539723.8224 24.0951 24.6788 PRESSURE: 105880 30.7367 -141.033 -191.186 -130.576 130.682 -110.17 -124.518 -214.287 269.45 GPRESSURE: 105880 111.083 -162.36 -208.099 -119.425 127.389 -73.8363 -107.104 -228.939 312.482 PRESSAVG: 105880 -54.0492 -69.513 -62.4195 -63.7013 61.2249 96.5506 -31.7854 -4.80541 -142.22 GPRESSAVG: 105880 -53.4835 -75.8843 -61.5793 -60.5332 56.5959 99.6332 -33.9618 -7.56929 -139.192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105880 CPU: 278.256, 0.00256031/step Wall: 278.256, 0.00256031/step, 0.000227583 hours remaining, 208.312500 MB of memory in use. ENERGY: 105880 490.6926 1463.7379 1714.6453 73.9032 -233102.8607 22807.9121 91.4223 0.0000 26766.6940 -179693.8534 232.1347 -206460.5474 -179614.8875 231.0155 143.6230 183.6511 539292.0920 -45.0149 -45.3598 PRESSURE: 105920 -75.6733 65.2733 45.1531 67.5351 -79.2978 91.2011 109.798 -18.6364 -165.352 GPRESSURE: 105920 -63.3805 9.8603 -0.584886 105.282 -66.5375 112.23 157.388 -98.892 -95.7708 PRESSAVG: 105920 -21.0324 -35.3206 -59.4645 -17.9626 57.8278 -0.565657 0.727742 -107.668 43.6106 GPRESSAVG: 105920 -26.7538 -33.8776 -65.298 -29.2485 61.1053 -4.00912 3.94156 -105.259 46.0887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105920 CPU: 278.358, 0.00255226/step Wall: 278.358, 0.00255226/step, 0.000198509 hours remaining, 208.312500 MB of memory in use. ENERGY: 105920 488.4251 1455.7400 1745.3321 79.4664 -232675.5256 22543.6601 89.5485 0.0000 26646.0897 -179627.2636 231.0887 -206273.3533 -179551.3689 231.4375 -106.7743 -75.2296 539686.5973 26.8020 26.8134 PRESSURE: 105960 9.53094 110.55 -98.5232 82.983 -23.0645 70.9511 -100.623 4.89495 44.7708 GPRESSURE: 105960 73.9756 98.3386 -135.198 47.6251 -3.2484 19.7432 -21.4608 11.9628 65.5046 PRESSAVG: 105960 28.6616 69.2635 22.7404 46.6596 -33.8084 -65.662 63.4624 -156.928 -86.8173 GPRESSAVG: 105960 37.8696 71.411 23.8295 43.4622 -33.6831 -64.2119 60.9214 -159.221 -96.2169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105960 CPU: 278.459, 0.00254681/step Wall: 278.459, 0.00254681/step, 0.000169787 hours remaining, 208.312500 MB of memory in use. ENERGY: 105960 499.6132 1446.8220 1719.7605 81.9936 -232634.2159 22467.5439 85.3863 0.0000 26736.7061 -179596.3903 231.8746 -206333.0964 -179515.0483 231.7655 10.4124 45.4106 538947.4492 -30.6547 -30.6768 PRESSURE: 106000 249.347 47.1396 61.5331 100.922 89.5586 -156.237 64.3681 -210.589 193.233 GPRESSURE: 106000 299.059 91.2615 -113.425 53.3585 98.015 -209.794 211.5 -125.79 245.231 PRESSAVG: 106000 157.609 32.4581 2.37956 41.0632 -73.7103 -2.94329 -9.57082 -66.4448 23.546 GPRESSAVG: 106000 155.28 33.2886 1.06408 52.9094 -77.8488 -3.96157 -11.8214 -60.0523 30.1849 TIMING: 106000 CPU: 278.563, 0.00257925/step Wall: 278.563, 0.00257925/step, 0.000143292 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106000 478.8441 1427.5718 1749.3978 89.4149 -233132.0207 22812.8756 93.1786 0.0000 26840.6590 -179640.0790 232.7761 -206480.7380 -179559.0644 231.6119 177.3796 214.1015 537677.9100 35.8149 35.8720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106040 -367.499 -20.2654 -55.943 73.9437 -221.354 -80.3474 -6.45805 -144.798 -61.4418 GPRESSURE: 106040 -274.027 -92.6107 -146.904 198.652 -201.829 0.719336 94.6548 -165.543 -53.4126 PRESSAVG: 106040 -9.74337 10.9071 -35.7703 92.3108 -63.2853 12.9096 -14.3605 -40.4298 8.29168 GPRESSAVG: 106040 -3.88187 14.844 -40.3 93.3819 -62.406 19.1206 -4.00306 -48.2598 2.53282 TIMING: 106040 CPU: 278.695, 0.00330283/step Wall: 278.695, 0.00330283/step, 0.000146793 hours remaining, 208.312500 MB of memory in use. ENERGY: 106040 499.6298 1430.8307 1725.7517 84.3484 -232458.3744 22138.0892 92.9516 0.0000 26913.8181 -179572.9548 233.4106 -206486.7729 -179488.6557 232.4808 -216.7647 -176.4229 538270.1162 -21.5790 -21.2517 PRESSURE: 106080 -122.606 -15.9751 -186.135 25.6571 8.72273 49.7238 -186.48 19.8261 1.8867 GPRESSURE: 106080 -75.6804 -133.209 -289.847 98.6338 13.2945 38.2087 -127.776 -19.4373 57.8484 PRESSAVG: 106080 -134.88 -8.53792 -67.8606 67.1349 50.1638 -102.222 -40.9519 -156.618 19.2163 GPRESSAVG: 106080 -140.721 -20.6478 -58.0564 63.5915 48.7647 -104.212 -47.7034 -159.749 25.35 TIMING: 106080 CPU: 278.797, 0.00256634/step Wall: 278.797, 0.00256634/step, 8.55447e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 106080 482.5415 1457.2541 1759.5290 87.4244 -232799.1688 22563.5186 86.2768 0.0000 26768.9250 -179593.6993 232.1540 -206362.6243 -179520.0873 231.9989 -37.3322 -1.5125 537810.7325 -21.8335 -22.2022 PRESSURE: 106120 -193.368 -52.1252 -22.2428 -97.6856 -29.2206 23.0178 -37.2237 35.5722 -253.882 GPRESSURE: 106120 -175.426 15.0954 51.7031 -123.457 5.9818 37.3615 -49.0227 65.9461 -186.179 PRESSAVG: 106120 -59.6811 -37.4785 32.8924 -48.1111 152.755 43.7549 27.1248 33.4325 -31.9757 GPRESSAVG: 106120 -62.2772 -28.1176 34.7581 -48.3547 152.888 41.3309 33.3047 31.6791 -29.9297 TIMING: 106120 CPU: 278.9, 0.00256511/step Wall: 278.9, 0.00256511/step, 5.70024e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 106120 478.4522 1444.7765 1732.6088 76.9927 -232486.2953 22290.7461 88.4475 0.0000 26787.4024 -179586.8690 232.3142 -206374.2715 -179511.3035 232.7028 -158.8236 -118.5409 538320.6369 20.3660 20.2270 PRESSURE: 106160 -204.897 -127.841 -153.641 -269.62 -28.9409 -144.843 -175.269 -62.1388 1.91688 GPRESSURE: 106160 -120.637 -13.9623 -117.88 -355.493 -3.41345 -139.98 -318.045 -15.9828 -13.2527 PRESSAVG: 106160 -95.5288 -101.019 -98.441 -201.868 53.4298 -15.57 -128.551 37.241 -58.8494 GPRESSAVG: 106160 -90.1229 -107.169 -98.3332 -196.936 55.9719 -10.4469 -138.37 42.8868 -66.9498 TIMING: 106160 CPU: 279.003, 0.00256345/step Wall: 279.003, 0.00256345/step, 2.84828e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 106160 479.8038 1468.1822 1719.8290 76.3422 -232400.0094 22330.7159 88.8327 0.0000 26647.9950 -179588.3086 231.1052 -206236.3036 -179510.4778 231.9628 -77.3070 -45.7677 538146.3666 -33.6495 -33.7003 PRESSURE: 106200 -292.059 -53.2682 -22.1296 -103.187 180.398 -52.7543 44.5916 -9.10474 -251.464 GPRESSURE: 106200 -240.617 -17.6293 -17.4787 -134.353 165.662 20.2744 103.646 9.93769 -184.363 PRESSAVG: 106200 -129.397 8.69907 -29.8484 -95.4192 63.9174 -61.6291 -4.00036 5.44584 107.564 GPRESSAVG: 106200 -128.921 16.4801 -35.4471 -100.554 63.6286 -61.7364 3.41309 6.07526 106.782 TIMING: 106200 CPU: 279.105, 0.00255787/step Wall: 279.105, 0.00255787/step, 0 hours remaining, 208.312500 MB of memory in use. ENERGY: 106200 455.5569 1451.5812 1741.3553 87.3732 -232265.0840 22239.0430 89.3356 0.0000 26654.7344 -179546.1043 231.1637 -206200.8387 -179471.4742 231.1410 -121.0416 -86.4397 538573.5524 14.0279 13.8298 TCL: Setting parameter langevintemp to 236 TCL: Setting parameter langevinpistontemp to 236 TCL: Running for 600 steps PRESSURE: 106200 -295.423 -55.972 -22.7433 -105.891 182.196 -49.943 43.9778 -6.29335 -252.238 GPRESSURE: 106200 -240.595 -17.4784 -18.2634 -134.202 165.84 20.8968 102.861 10.5602 -184.726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 106200 455.5569 1451.5812 1741.3553 87.3732 -232265.0841 22239.0429 89.3356 0.0000 26653.9157 -179546.9232 231.1566 -206200.8389 -179472.5557 231.1566 -121.8217 -86.4938 538573.5524 -121.8217 -86.4938 PRESSURE: 106240 -4.83703 -33.2941 -100.968 55.2497 92.3636 185.788 55.575 166.476 133.995 GPRESSURE: 106240 14.8546 -18.6796 -130.535 92.664 140.008 142.178 74.7027 189.855 175.068 PRESSAVG: 106240 -50.302 -87.172 -102.675 -57.3787 94.0888 -39.4171 15.0575 -31.4963 11.8815 GPRESSAVG: 106240 -53.3863 -81.0866 -100.841 -67.5746 93.937 -43.7018 17.9988 -29.208 16.4463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106240 CPU: 279.214, 0.00258067/step Wall: 279.214, 0.00258067/step, 0.000401437 hours remaining, 208.312500 MB of memory in use. ENERGY: 106240 500.4527 1424.0400 1732.3086 82.7553 -232862.4568 22740.8765 89.8444 0.0000 26744.0999 -179548.0795 231.9387 -206292.1794 -179474.5123 231.7641 73.8405 109.9767 537732.1967 18.5561 18.9990 PRESSURE: 106280 -242.971 -171.692 -67.5669 -73.1138 102.732 -106.832 124.32 -178.275 -202.021 GPRESSURE: 106280 -208.447 -227.314 -63.5356 -36.7295 81.4393 -140.227 147.982 -205.866 -117.49 PRESSAVG: 106280 -65.4549 -125.897 -69.5956 -33.0382 80.5857 32.578 119.677 -14.5458 -36.2936 GPRESSAVG: 106280 -66.4792 -138.803 -68.0211 -25.6764 84.485 27.08 120.351 -11.2107 -40.4502 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106280 CPU: 279.316, 0.00255823/step Wall: 279.316, 0.00255823/step, 0.000369522 hours remaining, 208.312500 MB of memory in use. ENERGY: 106280 497.9015 1419.1133 1745.5669 78.1910 -232564.7012 22408.3394 94.5850 0.0000 26760.8164 -179560.1878 232.0837 -206321.0042 -179488.2958 232.2161 -114.0867 -81.4993 538640.7903 -7.0543 -7.4815 PRESSURE: 106320 69.2052 -119.133 -75.1702 17.9154 -132.873 -86.7731 22.9258 -145.261 5.46521 GPRESSURE: 106320 193.019 -99.9078 -155.941 50.8014 -148.919 -62.6458 105.094 -144.84 1.06 PRESSAVG: 106320 11.7967 -108.02 37.1593 15.9343 8.80144 -76.118 180.45 -150.231 -43.3354 GPRESSAVG: 106320 11.9213 -108.256 36.1278 18.6553 5.6648 -76.4094 182.493 -153.48 -40.2746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106320 CPU: 279.418, 0.00255503/step Wall: 279.418, 0.00255503/step, 0.000340671 hours remaining, 208.312500 MB of memory in use. ENERGY: 106320 508.1874 1448.5494 1718.2984 74.7127 -232804.4748 22635.7735 93.3526 0.0000 26793.8413 -179531.7595 232.3701 -206325.6008 -179459.1507 232.1619 -19.4008 15.0532 538972.1628 -7.5791 -7.5628 PRESSURE: 106360 -123.519 73.3424 -106.875 160.203 -52.9939 60.8984 -57.9669 64.3194 -309.771 GPRESSURE: 106360 -93.2341 37.797 -110.732 185.563 -58.0858 11.3506 -12.9948 143.192 -229.902 PRESSAVG: 106360 -12.1364 32.8118 -27.515 145.596 25.2756 -95.7279 55.5048 -125.828 1.31932 GPRESSAVG: 106360 -16.5436 40.473 -28.4276 141.194 34.333 -94.6401 52.205 -123.462 -3.55273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106360 CPU: 279.521, 0.00256208/step Wall: 279.521, 0.00256208/step, 0.000313143 hours remaining, 208.312500 MB of memory in use. ENERGY: 106360 491.9458 1405.8801 1719.4302 67.5723 -232383.8249 22331.0030 102.8639 0.0000 26760.2940 -179504.8356 232.0791 -206265.1296 -179429.0111 232.3330 -162.0946 -127.0739 538847.3914 4.8195 4.7456 PRESSURE: 106400 353.336 -40.3325 65.1835 -89.9048 33.7343 57.1358 88.7901 69.1582 16.6542 GPRESSURE: 106400 408.24 -10.9281 -0.352453 -146.532 39.8486 72.4767 95.7391 39.0222 59.3941 PRESSAVG: 106400 134.201 11.1368 142.691 37.54 44.4977 15.9156 176.748 17.7752 -124.394 GPRESSAVG: 106400 142.168 7.1978 139.732 36.9491 31.4633 21.9523 176.622 16.5991 -119.815 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106400 CPU: 279.623, 0.00255764/step Wall: 279.623, 0.00255764/step, 0.000284182 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106400 510.3731 1454.3635 1731.4766 85.1330 -232924.9052 22891.0780 99.5817 0.0000 26653.6143 -179499.2849 231.1540 -206152.8993 -179428.9791 232.2489 134.5750 169.1609 537629.3560 18.1016 17.9385 PRESSURE: 106440 -211.29 127.671 29.2153 103.661 -158.497 192.225 10.0984 147.592 -261.501 GPRESSURE: 106440 -242.495 25.0358 8.43152 111.274 -94.7961 120.491 30.8052 163.193 -193.028 PRESSAVG: 106440 0.00696204 8.32552 135.239 -53.422 -14.5315 79.8398 126.79 68.4036 66.901 GPRESSAVG: 106440 -1.87442 -0.441468 141.052 -48.9469 -12.7654 82.0767 116.858 62.5587 67.2616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106440 CPU: 279.725, 0.00255228/step Wall: 279.725, 0.00255228/step, 0.000255228 hours remaining, 208.312500 MB of memory in use. ENERGY: 106440 468.9609 1479.5652 1724.1716 77.5647 -232362.1373 22199.5637 93.6710 0.0000 26880.2841 -179438.3562 233.1198 -206318.6403 -179359.8859 232.7554 -210.4295 -176.7730 538111.3882 17.4588 17.5406 PRESSURE: 106480 202.877 64.1071 18.9722 63.0548 -89.0717 6.35008 40.8185 -42.8701 -96.1333 GPRESSURE: 106480 261.076 53.1626 4.35495 98.8154 -68.064 48.8389 25.3164 -83.1674 -69.4877 PRESSAVG: 106480 -16.1098 -32.3573 16.0309 -30.9017 64.95 55.7276 17.8013 -0.825145 -77.5264 GPRESSAVG: 106480 -19.2041 -33.0751 9.84667 -31.1847 65.8793 59.07 15.1574 5.01579 -75.5155 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106480 CPU: 279.828, 0.00256151/step Wall: 279.828, 0.00256151/step, 0.00022769 hours remaining, 208.312500 MB of memory in use. ENERGY: 106480 475.7683 1423.9551 1733.7506 85.1082 -232410.8923 22444.4149 95.4550 0.0000 26772.5216 -179379.9185 232.1852 -206152.4401 -179300.2895 232.2854 5.8905 41.1749 538125.2139 -9.5620 -9.6134 PRESSURE: 106520 8.95171 86.2844 55.3058 72.9541 200.969 55.0176 53.6936 26.0674 -34.3386 GPRESSURE: 106520 51.4878 154.249 56.4477 17.7428 211.72 100.209 21.9991 -35.1002 15.8223 PRESSAVG: 106520 37.4708 14.9287 64.9551 16.9986 -91.8691 60.9378 82.3965 23.7748 29.3737 GPRESSAVG: 106520 44.5865 26.9832 63.8684 14.3168 -95.7972 56.2977 95.2168 21.2014 25.22 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106520 CPU: 279.931, 0.00257472/step Wall: 279.931, 0.00257472/step, 0.000200256 hours remaining, 208.312500 MB of memory in use. ENERGY: 106520 505.0793 1415.1867 1740.4558 78.3113 -232547.6828 22503.8575 91.3666 0.0000 26827.7697 -179385.6560 232.6643 -206213.4257 -179311.3179 232.7773 58.5274 93.0100 537428.7993 -8.3416 -8.6636 PRESSURE: 106560 -86.9071 127.761 -93.8348 157.962 238.995 73.9938 -68.5325 52.5295 -146.247 GPRESSURE: 106560 -61.6797 89.0657 -81.2024 160.544 234.133 38.8521 19.6554 31.7019 -60.6385 PRESSAVG: 106560 -86.7498 14.482 59.5837 5.31695 24.4429 54.8948 69.6977 25.305 -6.43079 GPRESSAVG: 106560 -91.0191 14.5569 67.1622 3.9578 27.8616 59.3941 65.0522 25.5571 -5.77819 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106560 CPU: 280.033, 0.00257047/step Wall: 280.033, 0.00257047/step, 0.000171365 hours remaining, 208.312500 MB of memory in use. ENERGY: 106560 476.3701 1484.0856 1735.7054 76.7493 -232289.6706 22178.5957 86.7813 0.0000 26903.1014 -179348.2818 233.3176 -206251.3832 -179278.2088 233.0298 1.9470 37.2716 537549.2893 -22.9126 -22.9786 PRESSURE: 106600 99.1501 -84.5303 -45.4027 17.3037 -51.6413 -93.318 -25.0506 -117.632 176.088 GPRESSURE: 106600 141.257 -94.2193 -128.118 48.4185 -53.006 -113.748 9.9351 -146.937 229.607 PRESSAVG: 106600 91.911 -19.9542 17.9928 49.0339 -63.794 -1.51135 43.0759 -21.4211 67.4507 GPRESSAVG: 106600 93.4652 -19.597 22.6806 49.0528 -64.2863 -12.5384 38.3059 -20.7779 65.7362 TIMING: 106600 CPU: 280.136, 0.0025661/step Wall: 280.136, 0.0025661/step, 0.000142561 hours remaining, 208.312500 MB of memory in use. ENERGY: 106600 511.3303 1470.7947 1738.0023 78.0123 -232513.2494 22468.8391 95.3026 0.0000 26829.0630 -179321.9051 232.6755 -206150.9681 -179248.8188 233.0652 74.5323 105.9527 537152.7349 31.8559 31.6384 PRESSURE: 106640 62.9515 -49.5326 -180.685 28.8218 80.3814 -28.1395 -154.939 -41.6174 -215.473 GPRESSURE: 106640 128.14 -84.0504 -245.914 41.5755 82.5341 -24.6771 -114.505 -24.8994 -188.431 PRESSAVG: 106640 8.51092 -13.6078 -67.7758 84.3036 -2.08251 -31.8083 -48.9194 -48.7495 -2.72213 GPRESSAVG: 106640 4.89347 -22.1408 -67.9574 81.5179 -3.31374 -21.2847 -47.8311 -54.3378 1.24892 TIMING: 106640 CPU: 280.239, 0.00257246/step Wall: 280.239, 0.00257246/step, 0.000114332 hours remaining, 208.312500 MB of memory in use. ENERGY: 106640 471.7937 1435.9535 1736.9633 82.3630 -232413.3413 22345.7305 98.1232 0.0000 26927.6101 -179314.8040 233.5302 -206242.4141 -179236.4784 232.6828 -24.0468 7.4142 538005.4015 1.2354 0.9429 PRESSURE: 106680 -146.579 4.36821 85.3886 62.4633 -159.098 -65.9971 112.866 -75.5124 61.3288 GPRESSURE: 106680 -118.913 80.8358 90.9822 35.1288 -95.806 -160.042 183.679 -56.9188 75.5403 PRESSAVG: 106680 -23.1428 32.3902 74.7559 92.6884 28.2784 14.9756 98.7682 6.86411 8.58657 GPRESSAVG: 106680 -16.3545 45.8486 67.7824 88.2676 24.4589 8.24681 106.169 9.26104 5.93943 TIMING: 106680 CPU: 280.342, 0.00256644/step Wall: 280.342, 0.00256644/step, 8.5548e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 106680 488.3492 1431.6231 1739.5884 90.2462 -232430.7371 22445.1029 91.8152 0.0000 26873.2262 -179270.7860 233.0586 -206144.0121 -179197.5884 233.1283 -81.4497 -46.3930 538125.5773 4.5741 4.6813 PRESSURE: 106720 87.2551 13.1646 60.8195 17.3325 -39.8129 -37.816 59.4822 -27.8609 119.655 GPRESSURE: 106720 96.6842 0.262184 82.9516 14.8635 -18.5997 -121.708 -8.10143 65.9471 189.252 PRESSAVG: 106720 -22.3792 -46.3869 63.6485 -5.67978 -35.1135 -19.3768 68.5644 -21.9235 72.5088 GPRESSAVG: 106720 -32.2219 -59.5484 60.1518 7.77955 -29.2155 -19.2137 64.6959 -22.6103 75.8518 TIMING: 106720 CPU: 280.444, 0.00255804/step Wall: 280.444, 0.00255804/step, 5.68453e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 106720 465.2933 1450.0499 1737.9131 77.6151 -232272.9758 22402.9744 83.7489 0.0000 26857.7021 -179197.6790 232.9239 -206055.3810 -179130.2896 233.2271 55.6991 89.1123 537696.1278 5.0053 4.8048 PRESSURE: 106760 -72.5714 25.6407 151.639 -44.8827 -83.4456 -51.2873 119.164 -14.008 84.8087 GPRESSURE: 106760 -62.0996 27.2619 144.238 12.4072 -17.0312 -31.5375 79.0847 7.86808 115.729 PRESSAVG: 106760 51.9722 -9.28097 159.975 -59.2384 -39.6067 -37.9963 140.966 -15.915 89.7815 GPRESSAVG: 106760 54.8472 5.06368 155.139 -68.1115 -40.7674 -28.8081 139.709 -24.8237 87.5517 TIMING: 106760 CPU: 280.547, 0.00257155/step Wall: 280.547, 0.00257155/step, 2.85727e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 106760 499.1570 1469.8372 1737.7310 74.8395 -232340.0051 22462.4961 93.7176 0.0000 26891.3082 -179110.9184 233.2154 -206002.2267 -179032.5358 233.1096 -23.7361 12.1993 537797.2138 34.0490 33.8772 PRESSURE: 106800 -22.936 -70.4729 202.836 -111.506 -45.877 102.641 167.85 171.015 -158.228 GPRESSURE: 106800 6.33094 -42.8416 161.884 -157.842 -61.7571 -41.8555 192.482 257.586 -85.0617 PRESSAVG: 106800 -27.563 -56.5641 98.5695 -109.849 -8.59844 0.00104964 68.3098 55.4767 -56.5366 GPRESSAVG: 106800 -28.6295 -63.0233 111.307 -100.931 -5.67721 -8.94448 69.0584 72.047 -59.0065 TIMING: 106800 CPU: 280.648, 0.00252982/step Wall: 280.648, 0.00252982/step, 0 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106800 465.0324 1481.9451 1744.6057 92.1198 -232172.3596 22256.6282 89.2885 0.0000 26969.6240 -179073.1159 233.8946 -206042.7398 -178995.1509 233.1424 -75.6803 -46.8293 538061.7264 -30.8994 -31.1044 TCL: Setting parameter langevintemp to 237 TCL: Setting parameter langevinpistontemp to 237 TCL: Running for 600 steps PRESSURE: 106800 -27.8694 -70.9183 202.834 -111.951 -46.0589 100.48 167.848 168.853 -160.659 GPRESSURE: 106800 6.03002 -42.7981 161.599 -157.798 -60.4817 -42.477 192.197 256.965 -85.2575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106800 465.0324 1481.9451 1744.6057 92.1198 -232172.3600 22256.6284 89.2885 0.0000 26968.8179 -179073.9223 233.8876 -206042.7402 -178999.5092 233.8876 -78.1956 -46.5697 538061.7264 -78.1956 -46.5697 PRESSURE: 106840 37.9519 115.441 101.969 109.592 165.302 32.6236 47.8188 79.5118 221.677 GPRESSURE: 106840 22.5328 232.519 138.445 76.5066 234.74 66.6454 13.4629 -14.6642 268.014 PRESSAVG: 106840 -117.157 -136.724 128.938 -164.65 63.7546 12.5973 81.9235 75.7663 -19.3174 GPRESSAVG: 106840 -114.867 -139.523 118.902 -165.333 60.2169 14.9991 76.7828 74.0199 -18.0319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106840 CPU: 280.756, 0.0025592/step Wall: 280.756, 0.0025592/step, 0.000398098 hours remaining, 208.312500 MB of memory in use. ENERGY: 106840 481.9661 1442.8970 1730.7270 78.6722 -232533.6270 22539.3762 90.9562 0.0000 27052.7066 -179116.3257 234.6151 -206169.0323 -179025.5767 233.6311 141.6436 175.0955 537735.2082 -24.2398 -24.2273 PRESSURE: 106880 -248.761 49.7518 194.879 50.5685 316.387 38.1799 56.6141 -4.82033 118.421 GPRESSURE: 106880 -241.305 88.6717 181.774 90.8017 336.419 3.18437 41.6837 1.32366 187.64 PRESSAVG: 106880 -264.493 118.788 129.312 128.922 260.062 91.2368 30.2993 89.539 10.1777 GPRESSAVG: 106880 -264.706 118.858 136.36 122.343 258.385 90.16 26.1125 87.7714 11.1208 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106880 CPU: 280.858, 0.00255702/step Wall: 280.858, 0.00255702/step, 0.000369347 hours remaining, 208.312500 MB of memory in use. ENERGY: 106880 513.1915 1426.3170 1724.7797 72.0375 -232447.7497 22563.0282 92.9964 0.0000 27003.0648 -179052.3346 234.1846 -206055.3994 -178974.7152 233.8828 62.0159 94.2510 538025.6027 1.9158 1.6002 PRESSURE: 106920 123.651 -27.6986 -90.163 -27.1057 89.7421 146.787 -217.335 97.9909 -13.8843 GPRESSURE: 106920 128.417 -9.75552 -32.8692 -53.7874 176.586 179.669 -223.062 27.9871 -1.45598 PRESSAVG: 106920 -94.7565 -14.0768 47.2023 -30.9405 125.267 69.6874 -94.2279 16.9611 -20.4096 GPRESSAVG: 106920 -100.374 -14.7239 40.9268 -26.8942 127.725 63.6694 -87.5298 15.7412 -15.1725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106920 CPU: 280.961, 0.00255517/step Wall: 280.961, 0.00255517/step, 0.000340689 hours remaining, 208.312500 MB of memory in use. ENERGY: 106920 488.8087 1414.2447 1736.5767 95.4725 -232465.4796 22601.6246 89.1119 0.0000 26941.7272 -179097.9134 233.6526 -206039.6406 -179017.9142 233.5958 66.5030 101.1823 538090.4291 3.3670 4.0593 PRESSURE: 106960 110.156 35.6005 -65.887 -11.1718 -77.8211 -120.168 -128.578 -185.276 -238.172 GPRESSURE: 106960 126.468 2.39853 -54.612 -78.3452 -20.758 -79.8204 -150.039 -224.915 -207.027 PRESSAVG: 106960 -34.5385 5.13639 -2.4943 -19.6088 5.67417 22.7863 -104.602 -31.6978 -44.4579 GPRESSAVG: 106960 -29.1197 4.9068 -1.99983 -14.6878 0.360948 32.6377 -98.2357 -33.0822 -45.059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106960 CPU: 281.064, 0.00257246/step Wall: 281.064, 0.00257246/step, 0.000314412 hours remaining, 208.312500 MB of memory in use. ENERGY: 106960 522.6718 1422.3572 1727.2545 80.0236 -232301.9304 22277.2408 95.0349 0.0000 27043.9138 -179133.4338 234.5388 -206177.3476 -179051.9374 233.1853 -68.6121 -33.7722 537731.9893 -24.4407 -24.6059 PRESSURE: 107000 -157.828 15.0497 60.3851 -5.12349 52.4569 74.2337 75.302 -13.0535 -133.061 GPRESSURE: 107000 -85.142 62.9955 77.4962 -19.6883 72.5165 94.023 119.728 -75.5001 -130.574 PRESSAVG: 107000 63.5626 -68.9837 18.7416 -111.532 107.99 57.349 -0.326749 -24.0954 -80.0233 GPRESSAVG: 107000 60.485 -64.9345 22.7441 -110.275 113.735 56.7454 -4.29239 -24.5769 -83.5428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107000 CPU: 281.167, 0.00259731/step Wall: 281.167, 0.00259731/step, 0.000288589 hours remaining, 208.312500 MB of memory in use. ENERGY: 107000 506.7813 1457.9178 1733.6506 76.8721 -232103.0044 22259.5498 89.6758 0.0000 26876.3290 -179102.2281 233.0855 -205978.5571 -179027.1606 233.7331 -79.4772 -47.7330 538461.4334 30.5097 30.2257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES PRESSURE: 107040 -277.856 -21.2175 -146.23 -4.76524 5.66953 27.8404 19.0201 -18.8183 -166.853 GPRESSURE: 107040 -193.463 -30.927 -39.2733 -40.6594 23.7782 62.8979 36.4442 -75.7945 -156.61 PRESSAVG: 107040 -43.1005 -97.1259 -49.5261 -97.7181 68.3797 1.22504 32.484 -68.8799 37.7585 GPRESSAVG: 107040 -41.6351 -94.8322 -45.0877 -103.941 66.119 -1.9812 25.7986 -68.0324 39.7954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107040 CPU: 281.307, 0.00348309/step Wall: 281.307, 0.00348309/step, 0.000348309 hours remaining, 208.312500 MB of memory in use. ENERGY: 107040 505.9158 1446.4202 1751.4944 74.3600 -231975.2886 22180.1395 89.4889 0.0000 26800.8359 -179126.6339 232.4307 -205927.4698 -179045.4044 232.9837 -146.3463 -108.7651 537756.6897 21.0126 21.4264 PRESSURE: 107080 -58.4552 -277.666 -36.3691 -222.431 456.978 204.943 118.96 186.896 138.765 GPRESSURE: 107080 -25.5043 -233.176 -46.4905 -247.507 466.794 227.162 89.1511 140.574 188.039 PRESSAVG: 107080 -128.573 -54.7751 -6.00339 -22.6566 140.347 37.7283 173.716 13.0941 23.3409 GPRESSAVG: 107080 -128.432 -66.4805 -12.4225 -21.2682 143.459 36.2271 180.192 11.1004 19.3836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107080 CPU: 281.409, 0.00255833/step Wall: 281.409, 0.00255833/step, 0.000227408 hours remaining, 208.312500 MB of memory in use. ENERGY: 107080 456.8278 1447.3111 1748.2970 85.3629 -232556.8877 22601.1617 91.2146 0.0000 27102.9111 -179023.8014 235.0505 -206126.7125 -178943.3839 234.0490 179.0958 209.7763 537441.8913 11.7050 11.4701 PRESSURE: 107120 -136.591 238.862 62.4491 307.406 -18.5556 -42.9189 162.9 -55.6948 -485.068 GPRESSURE: 107120 -140.635 219.635 79.1053 296.707 23.0517 -61.7812 151.35 -0.139727 -424.78 PRESSAVG: 107120 13.9482 2.68701 20.8162 70.8572 189.836 -5.17187 147.636 -30.4682 -148.595 GPRESSAVG: 107120 9.06573 7.79047 25.6542 68.1478 192.26 -3.27606 146.616 -28.5138 -146.136 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107120 CPU: 281.511, 0.00254033/step Wall: 281.511, 0.00254033/step, 0.000197581 hours remaining, 208.312500 MB of memory in use. ENERGY: 107120 502.7749 1418.2275 1714.1033 83.0071 -231743.4903 22042.9849 87.1153 0.0000 26927.0959 -178968.1815 233.5257 -205895.2774 -178888.2981 234.3460 -213.4048 -180.7876 538184.9859 18.3964 18.3966 PRESSURE: 107160 -69.8434 -44.0321 3.49602 -1.25846 -105.523 -96.4144 106.97 -96.9286 -93.4593 GPRESSURE: 107160 -77.3008 -58.823 24.6678 -60.6226 -91.5222 -158.266 126.004 -90.3679 -0.387675 PRESSAVG: 107160 -40.3201 -44.1831 -22.4813 13.5088 35.7005 -102.019 65.6614 -93.9424 19.7311 GPRESSAVG: 107160 -42.4141 -49.3607 -26.5068 18.276 31.5216 -100.542 62.4054 -89.0885 26.261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107160 CPU: 281.613, 0.00255166/step Wall: 281.613, 0.00255166/step, 0.000170111 hours remaining, 208.312500 MB of memory in use. ENERGY: 107160 502.4831 1492.7482 1721.6484 81.0425 -232139.3873 22298.6634 93.8905 0.0000 27029.5556 -178919.3556 234.4143 -205948.9112 -178833.2153 233.8028 -89.6087 -56.4036 538080.6463 5.0371 5.1228 PRESSURE: 107200 81.5027 -148.864 -13.3108 -83.8624 -44.2773 10.0399 111.103 2.93683 -239.795 GPRESSURE: 107200 108.708 -236.471 68.6303 -157.876 12.8355 23.9475 108.248 -51.481 -228.077 PRESSAVG: 107200 -67.7633 -64.4146 22.9377 -18.4623 72.3018 -1.23596 135.197 -9.88627 -57.2305 GPRESSAVG: 107200 -62.3733 -48.036 25.1631 -30.1041 68.1493 -5.31062 138.244 -19.112 -60.9348 TIMING: 107200 CPU: 281.715, 0.00254838/step Wall: 281.715, 0.00254838/step, 0.000141577 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107200 457.4834 1461.2368 1732.7459 78.6573 -232100.5182 22290.4851 95.3540 0.0000 27091.7336 -178892.8223 234.9536 -205984.5558 -178810.6571 233.8232 -67.5234 -35.5111 538598.3346 -17.5640 -18.3863 PRESSURE: 107240 -212.062 -59.7521 66.0613 34.0085 -141.694 7.59649 206.218 -7.51378 -174.561 GPRESSURE: 107240 -166.458 -82.041 43.4235 -6.41641 -146.935 59.3368 267.28 -23.4599 -120.907 PRESSAVG: 107240 66.4895 -66.2514 42.4007 15.5063 67.9803 23.0426 185.837 7.33701 -101.262 GPRESSAVG: 107240 63.4888 -78.6571 41.1423 24.3588 74.2202 27.4016 178.613 7.7081 -105.403 TIMING: 107240 CPU: 281.817, 0.00256048/step Wall: 281.817, 0.00256048/step, 0.000113799 hours remaining, 208.312500 MB of memory in use. ENERGY: 107240 503.6981 1427.5295 1755.7389 83.9014 -231863.5354 22240.9776 103.3532 0.0000 26926.5310 -178821.8055 233.5208 -205748.3366 -178747.0250 234.4930 -176.1055 -144.7666 539664.4660 11.0693 10.7688 PRESSURE: 107280 83.0523 -45.5241 -84.4968 90.0493 -34.102 20.8252 -20.9365 -48.1952 -378.631 GPRESSURE: 107280 154.578 -30.339 -108.305 100.164 -22.8026 77.5638 34.3868 -6.19724 -352.15 PRESSAVG: 107280 76.8195 -100.973 -38.5313 7.29402 -16.1997 104.223 67.6067 70.3869 -116.7 GPRESSAVG: 107280 79.1179 -90.7999 -36.1107 -5.76477 -20.8014 110.831 75.0349 72.1593 -115.131 TIMING: 107280 CPU: 281.92, 0.0025596/step Wall: 281.92, 0.00255961/step, 8.53202e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 107280 502.2139 1432.0902 1750.8213 82.6695 -231859.5016 22261.4028 95.7143 0.0000 26922.3119 -178812.2778 233.4843 -205734.5897 -178734.2923 234.3551 -109.8936 -73.4580 539028.6641 -18.6934 -18.9381 PRESSURE: 107320 -87.2492 -103.307 -116.521 22.7057 294.936 109.975 -162.653 -5.65308 249.628 GPRESSURE: 107320 -41.4239 -125.857 -137.984 75.1062 338.745 112.743 -178.065 23.7567 255.762 PRESSAVG: 107320 -76.4526 -121.328 -20.0686 13.351 -10.18 44.782 -10.8411 -46.9503 -8.30121 GPRESSAVG: 107320 -75.8429 -126.19 -23.5466 26.2307 -12.4272 43.9751 -17.3914 -39.1488 -7.8596 TIMING: 107320 CPU: 282.022, 0.00255663/step Wall: 282.022, 0.00255663/step, 5.68139e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 107320 465.8756 1489.2033 1750.5526 82.6131 -232203.6715 22561.0413 90.2525 0.0000 26982.5161 -178781.6171 234.0064 -205764.1332 -178706.3953 234.2704 152.4383 184.3610 538258.5530 -31.6446 -32.0432 PRESSURE: 107360 44.9804 -86.4423 -104.124 34.5117 51.9176 -139.337 -195.517 -249.101 184.9 GPRESSURE: 107360 74.8957 -74.6653 -115.786 -6.96014 116.472 -121.664 -191.609 -240.926 203.45 PRESSAVG: 107360 21.0807 -87.8849 -19.1631 43.4382 82.2771 -8.39461 -84.129 -130.52 52.4986 GPRESSAVG: 107360 16.1714 -85.0734 -16.2916 31.4919 88.9012 -11.3916 -84.2169 -136.473 51.0978 TIMING: 107360 CPU: 282.124, 0.00255252/step Wall: 282.124, 0.00255252/step, 2.83613e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 107360 490.1367 1433.5934 1735.8201 79.0758 -232028.0437 22458.7827 90.6698 0.0000 26982.8233 -178757.1418 234.0090 -205739.9652 -178673.9169 233.5619 93.9327 131.6058 538075.4870 51.9521 52.0568 PRESSURE: 107400 -249.401 -88.1547 -2.2005 -27.557 -79.7416 -77.2256 -120.718 -140 -142.006 GPRESSURE: 107400 -199.459 -72.3822 26.9003 36.5192 -77.6861 -60.795 -106.692 -106.153 -88.5975 PRESSAVG: 107400 -137.979 -9.61064 -123.915 73.5299 4.13493 -1.99237 -234.159 -87.6507 43.4285 GPRESSAVG: 107400 -130.183 -11.8279 -129.187 78.066 3.30368 0.81687 -223.21 -86.9429 37.5773 TIMING: 107400 CPU: 282.226, 0.00254733/step Wall: 282.226, 0.00254733/step, 0 hours remaining, 208.312500 MB of memory in use. ENERGY: 107400 500.5587 1492.9120 1725.7081 72.0348 -231799.5395 22143.9315 93.0151 0.0000 26992.5086 -178778.8707 234.0930 -205771.3793 -178700.8931 234.0297 -157.0495 -121.9142 538720.1412 -30.1387 -29.7672 TCL: Setting parameter langevintemp to 238 TCL: Setting parameter langevinpistontemp to 238 TCL: Running for 600 steps PRESSURE: 107400 -251.054 -89.2941 -1.96424 -28.696 -79.5042 -79.1608 -120.482 -141.935 -138.947 GPRESSURE: 107400 -199.078 -71.9294 27.0366 36.9723 -77.6052 -59.7426 -106.555 -105.1 -88.1364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 107400 500.5587 1492.9120 1725.7081 72.0348 -231799.5402 22143.9316 93.0151 0.0000 26991.6890 -178779.6909 234.0859 -205771.3799 -178705.4621 234.0859 -156.5017 -121.6066 538720.1412 -156.5017 -121.6066 PRESSURE: 107440 52.2642 14.0715 -90.6479 56.481 95.4775 -48.6323 -199.951 -37.3339 150.968 GPRESSURE: 107440 91.5542 34.2818 -0.950628 41.1258 144.849 -73.0526 -198.004 -48.313 160.757 PRESSAVG: 107440 -78.4677 4.00401 -19.0143 67.4939 -17.371 -57.0038 -141.931 -86.4858 101.815 GPRESSAVG: 107440 -76.9753 4.93025 -16.1472 71.5229 -22.1336 -59.6233 -150.301 -81.8971 104.798 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107440 CPU: 282.334, 0.00255818/step Wall: 282.334, 0.00255818/step, 0.000397939 hours remaining, 208.312500 MB of memory in use. ENERGY: 107440 466.2154 1464.2830 1736.9959 74.5730 -232231.7892 22499.6434 94.9411 0.0000 27162.1013 -178733.0361 235.5638 -205895.1373 -178655.0825 234.5538 99.5700 132.3865 537347.6541 1.9921 1.8964 PRESSURE: 107480 -249.574 -15.5328 -41.8957 -34.7406 -74.6452 -24.6919 -104.656 32.0965 -26.2164 GPRESSURE: 107480 -188.355 -136.684 34.3819 20.3389 -64.0733 -39.364 -103.027 74.9103 4.23866 PRESSAVG: 107480 -95.4225 -23.1091 -49.1495 -26.3999 57.9701 -26.8795 -131.663 19.1417 112.589 GPRESSAVG: 107480 -96.7661 -35.4984 -52.7612 -17.7647 60.3891 -37.8703 -129.862 19.4772 112.503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107480 CPU: 282.436, 0.00256545/step Wall: 282.436, 0.00256545/step, 0.000370565 hours remaining, 208.312500 MB of memory in use. ENERGY: 107480 477.3951 1449.9729 1719.7080 80.6000 -231726.8876 22125.7104 88.0383 0.0000 27057.6797 -178727.7830 234.6582 -205785.4627 -178651.6563 234.3691 -116.8121 -82.7300 538320.6177 25.0456 25.3752 PRESSURE: 107520 77.4783 41.5387 37.4732 13.3568 169.016 -5.97206 17.2725 79.1089 206.57 GPRESSURE: 107520 66.0694 77.0404 0.281059 14.5717 281.6 -21.2516 29.9867 164.774 209.626 PRESSAVG: 107520 -83.8522 44.8349 46.6226 18.4866 4.95163 -102.484 5.9197 -28.8145 36.0761 GPRESSAVG: 107520 -83.7192 51.3978 46.6178 14.6455 4.85492 -101.847 9.78824 -27.0696 36.1956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107520 CPU: 282.539, 0.00255618/step Wall: 282.539, 0.00255618/step, 0.000340823 hours remaining, 208.312500 MB of memory in use. ENERGY: 107520 493.7137 1459.0058 1715.2497 76.1793 -231856.1875 22326.6558 91.9341 0.0000 27006.1482 -178687.3010 234.2113 -205693.4492 -178608.6718 235.0466 151.0213 185.7653 537685.0779 -14.2748 -14.2229 PRESSURE: 107560 -28.6998 -84.6546 30.3319 -83.919 -114.161 -192.741 17.5736 -157.853 -19.3635 GPRESSURE: 107560 -24.2518 -99.5862 28.4791 -91.6296 7.9058 -232.322 -40.9845 -127.873 -28.9161 PRESSAVG: 107560 -10.3534 -121.59 57.6128 -127.694 64.296 -64.682 52.7668 1.33339 79.8212 GPRESSAVG: 107560 -14.0655 -115.55 58.9538 -129.713 64.3842 -58.642 51.7345 2.62391 81.5462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107560 CPU: 282.64, 0.00254178/step Wall: 282.64, 0.00254177/step, 0.000310661 hours remaining, 208.312500 MB of memory in use. ENERGY: 107560 451.1665 1435.0092 1741.2134 83.6190 -231585.9162 22101.3310 92.5945 0.0000 26994.4538 -178686.5288 234.1099 -205680.9826 -178605.8173 235.3306 -54.0747 -15.0873 538789.6428 44.5879 43.9549 PRESSURE: 107600 2.65706 -27.1028 75.4351 -30.6274 47.756 82.3048 88.7242 25.8014 -228.637 GPRESSURE: 107600 47.2663 -0.409121 112.793 20.6566 67.5743 58.041 127.051 29.4237 -189.891 PRESSAVG: 107600 61.9883 70.202 39.0663 75.0725 33.1634 -16.9643 31.3084 -28.0317 -109.311 GPRESSAVG: 107600 60.9764 69.1886 35.4573 71.501 32.327 -9.68621 25.8471 -39.8954 -107.623 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107600 CPU: 282.743, 0.0025563/step Wall: 282.743, 0.0025563/step, 0.000284034 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107600 492.1310 1491.4813 1732.6621 82.7025 -232044.2051 22383.1828 94.9559 0.0000 27091.4529 -178675.6367 234.9511 -205767.0896 -178608.2833 234.0828 -59.4080 -25.0168 538343.8318 -4.7199 -4.7731 PRESSURE: 107640 98.4365 114.261 -87.0345 138.132 -23.5471 -80.4752 54.5551 -193.118 -97.4496 GPRESSURE: 107640 63.7459 30.4483 -87.4441 107.176 42.3804 79.4972 50.3532 -310.367 -15.7446 PRESSAVG: 107640 65.3184 135.902 -22.5766 133.276 7.2591 65.4304 58.2235 -32.0769 -69.3399 GPRESSAVG: 107640 62.8724 128.944 -23.0277 133.854 8.76411 60.613 66.1856 -29.9363 -68.2201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107640 CPU: 282.845, 0.00254962/step Wall: 282.845, 0.00254962/step, 0.000254962 hours remaining, 208.312500 MB of memory in use. ENERGY: 107640 490.8633 1466.2978 1754.8364 78.4343 -231665.2208 22251.7190 93.7415 0.0000 26896.3274 -178633.0011 233.2589 -205529.3285 -178559.1480 234.5992 -7.5201 30.1272 539157.6040 1.0792 1.1388 PRESSURE: 107680 167.315 -10.4141 -91.1321 97.1676 23.2692 55.8195 96.7633 -38.2259 -89.1484 GPRESSURE: 107680 220.178 113.508 -51.6579 4.82333 51.6231 112.577 98.324 -134.915 -79.092 PRESSAVG: 107680 148.841 -87.8555 -94.2402 -19.6664 54.7516 75.0065 68.8586 -23.1423 -164.074 GPRESSAVG: 107680 150.672 -90.1208 -92.7529 -20.7301 57.3187 81.0595 68.9954 -22.5411 -168.78 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107680 CPU: 282.947, 0.00256791/step Wall: 282.947, 0.00256791/step, 0.000228258 hours remaining, 208.312500 MB of memory in use. ENERGY: 107680 480.9132 1483.7403 1732.0160 82.7701 -231694.7723 22357.7403 96.4704 0.0000 26863.0904 -178598.0316 232.9707 -205461.1220 -178522.1162 233.7228 33.8120 64.2364 539188.2396 13.1730 13.0703 PRESSURE: 107720 -41.9814 218.752 -96.2499 321.966 -69.1965 33.1209 56.3077 -46.8775 -184.204 GPRESSURE: 107720 -75.7843 201.139 -94.5237 315.291 10.7672 -32.3548 55.5962 -25.4707 -125.848 PRESSAVG: 107720 52.0823 46.9345 -48.7917 166.726 87.4591 35.1792 133.151 -48.5947 -51.0318 GPRESSAVG: 107720 48.0263 54.6887 -44.8389 161.72 85.2615 38.2075 130.221 -49.3165 -42.8118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107720 CPU: 283.05, 0.00256323/step Wall: 283.05, 0.00256324/step, 0.000199363 hours remaining, 208.312500 MB of memory in use. ENERGY: 107720 475.1342 1453.5428 1736.4467 77.5071 -231703.2430 22195.5440 96.5086 0.0000 27086.2779 -178582.2819 234.9062 -205668.5598 -178510.9236 234.4168 -98.4607 -63.6217 539720.5799 29.5032 30.1587 PRESSURE: 107760 -101.053 -201.549 -88.5806 -63.6082 -67.2551 -24.7407 -10.6393 -55.9844 -62.6194 GPRESSURE: 107760 -48.3581 -235.151 -130.271 -50.6954 -60.7302 -81.5744 40.809 -69.5766 -16.1547 PRESSAVG: 107760 -61.0916 -63.215 -115.88 54.7005 -45.1427 0.446128 -1.77442 -59.0365 -40.4372 GPRESSAVG: 107760 -57.3537 -68.3245 -111.738 60.9283 -44.0012 -9.04082 -6.27361 -48.0873 -44.0284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107760 CPU: 283.152, 0.00256347/step Wall: 283.152, 0.00256347/step, 0.000170898 hours remaining, 208.312500 MB of memory in use. ENERGY: 107760 482.0665 1471.1334 1748.3862 92.5936 -231849.4147 22322.0539 95.3961 0.0000 27087.1894 -178550.5955 234.9142 -205637.7849 -178474.0127 234.4879 -76.9757 -41.7477 539623.3815 -48.8905 -48.4611 PRESSURE: 107800 35.8958 -78.6903 -198.7 93.6528 -83.4355 -139.815 -206.151 -137.614 112.971 GPRESSURE: 107800 31.4221 -161.55 -151.779 65.4256 -5.68932 -141.474 -161.436 -99.5367 147.851 PRESSAVG: 107800 -0.169725 -111.51 -111.292 43.0886 -54.812 16.4126 -85.4465 8.09597 106.527 GPRESSAVG: 107800 3.94108 -97.9044 -121.499 36.7515 -56.9466 19.1415 -87.2359 1.45101 104.741 TIMING: 107800 CPU: 283.255, 0.00256725/step Wall: 283.255, 0.00256725/step, 0.000142625 hours remaining, 208.312500 MB of memory in use. ENERGY: 107800 466.9742 1468.7064 1739.6322 75.7828 -231765.2035 22582.6321 92.8600 0.0000 26801.2151 -178537.4007 232.4340 -205338.6158 -178462.6035 234.2910 21.8105 57.8612 539556.3862 17.1816 17.2453 PRESSURE: 107840 -216.518 -239.046 -188.882 -98.1439 -189.52 -5.89845 -251.21 -13.4557 -75.558 GPRESSURE: 107840 -176.466 -222.301 -102.373 -124.373 -157.869 37.1433 -304.099 -69.7292 -40.1361 PRESSAVG: 107840 -5.90193 -197.063 -211.871 -38.4429 -75.906 -48.0899 -254.708 -58.6467 37.3123 GPRESSAVG: 107840 -11.2529 -207.228 -202.305 -31.5872 -73.9878 -51.4105 -251.154 -58.4025 39.9533 TIMING: 107840 CPU: 283.358, 0.00256335/step Wall: 283.358, 0.00256335/step, 0.000113927 hours remaining, 208.312500 MB of memory in use. ENERGY: 107840 485.4874 1461.2715 1739.3458 74.6176 -231719.3227 22278.3524 100.2804 0.0000 27086.0403 -178493.9272 234.9042 -205579.9676 -178414.9027 234.3244 -160.5319 -124.8236 539571.0619 -14.8319 -15.0958 PRESSURE: 107880 91.3873 -42.3321 -33.5553 55.3135 117.759 -25.1639 -83.0821 -6.39354 -55.1467 GPRESSURE: 107880 137.811 -45.0126 -106.322 44.4782 173.663 -60.6485 -17.7914 12.4023 -57.0289 PRESSAVG: 107880 -90.2101 -159.445 -96.1813 -38.4896 122.578 -64.9362 -155.071 -51.1898 47.685 GPRESSAVG: 107880 -87.7992 -161.867 -94.3 -35.27 120.432 -65.538 -160.176 -54.1974 46.917 TIMING: 107880 CPU: 283.46, 0.00255198/step Wall: 283.46, 0.00255198/step, 8.5066e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 107880 488.5987 1455.9725 1709.5789 81.1054 -231859.8864 22423.2628 97.9619 0.0000 27153.4019 -178450.0044 235.4884 -205603.4063 -178373.3092 235.2672 51.3332 84.8150 538693.3568 26.6843 26.5165 PRESSURE: 107920 -423.25 -43.7307 42.7281 -56.4997 39.0919 53.9484 67.8354 49.9015 -305.388 GPRESSURE: 107920 -351.616 -3.6024 -13.4649 -71.3182 85.2614 60.5881 32.25 25.3064 -323.32 PRESSAVG: 107920 -102.46 34.4255 -14.6253 79.2519 26.9183 67.7846 -20.8477 76.3572 39.1482 GPRESSAVG: 107920 -105.414 38.8355 -22.965 78.6804 30.4098 69.0146 -20.6571 71.7617 37.8391 TIMING: 107920 CPU: 283.562, 0.00255546/step Wall: 283.562, 0.00255546/step, 5.67881e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 107920 487.3304 1468.3370 1729.9123 82.4307 -231303.7130 21976.3224 93.7336 0.0000 26987.1901 -178478.4566 234.0469 -205465.6466 -178399.1043 235.5279 -229.8486 -196.5583 539383.8379 -12.1312 -12.3883 PRESSURE: 107960 -140.505 -84.711 -72.2482 -196.56 -47.7439 3.18873 -54.288 -46.6767 -80.3963 GPRESSURE: 107960 -148.609 -96.8898 -15.9026 -211.474 9.66135 83.1928 -108.021 -52.3885 -22.8166 PRESSAVG: 107960 -83.3786 -83.1322 -39.7597 -149.171 54.7457 84.6441 -17.1485 51.2983 1.50042 GPRESSAVG: 107960 -83.6194 -86.4767 -36.5419 -145.857 57.1983 91.0835 -15.7467 53.7089 0.765576 TIMING: 107960 CPU: 283.664, 0.00255601/step Wall: 283.664, 0.00255601/step, 2.84001e-05 hours remaining, 208.312500 MB of memory in use. ENERGY: 107960 506.2717 1486.5359 1750.5830 88.2632 -231525.3357 22105.3679 90.7513 0.0000 27050.1308 -178447.4319 234.5928 -205497.5627 -178366.5408 234.8572 -89.5484 -53.9215 538971.7047 -9.0442 -8.5518 PRESSURE: 108000 -95.1961 191.411 -135.331 60.8819 -189.187 -87.4442 -106.975 -143.768 -76.0476 GPRESSURE: 108000 -10.2064 138.773 -58.9308 53.619 -188.497 -67.0085 -183.665 -118.809 -63.7686 PRESSAVG: 108000 -100.137 88.6051 -34.9821 -35.159 -9.94295 66.248 -16.0213 12.9675 -6.45361 GPRESSAVG: 108000 -100.691 87.0955 -36.4787 -44.3245 -12.3403 59.7972 -13.238 13.658 -2.99482 TIMING: 108000 CPU: 283.768, 0.00259495/step Wall: 283.768, 0.00259494/step, 0 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 497.3352 1497.8207 1750.6153 80.6806 -231604.7604 22122.8448 91.1579 0.0000 27166.8316 -178397.4743 235.6049 -205564.3059 -178318.7701 234.8944 -120.1437 -87.4907 538329.3363 -38.8444 -38.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 239 TCL: Setting parameter langevinpistontemp to 239 TCL: Running for 600 steps PRESSURE: 108000 -93.7123 191.731 -134.991 61.2023 -190.838 -88.2201 -106.635 -144.544 -77.2689 GPRESSURE: 108000 -9.69461 138.26 -58.4667 53.1064 -188.825 -66.9399 -183.201 -118.741 -63.1218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 497.3352 1497.8207 1750.6153 80.6806 -231604.7612 22122.8448 91.1579 0.0000 27166.0209 -178398.2858 235.5978 -205564.3067 -178322.8416 235.5978 -120.6063 -87.2137 538329.3363 -120.6063 -87.2137 PRESSURE: 108040 -7.28554 118.927 -82.8594 72.3531 70.3607 -31.6018 -36.6293 -54.2683 -76.7869 GPRESSURE: 108040 10.0679 172.905 -5.39404 83.8732 104.825 -4.67614 -53.521 -87.9313 -12.8221 PRESSAVG: 108040 112.351 113.281 -104.207 18.9104 -8.9469 4.26055 -49.5977 -43.995 -25.3973 GPRESSAVG: 108040 117.152 109.737 -105.528 24.4765 -12.5116 5.90952 -48.8025 -44.9848 -27.5382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108040 CPU: 284.129, 0.00254956/step Wall: 284.129, 0.00254956/step, 0.000396597 hours remaining, 208.312500 MB of memory in use. ENERGY: 108040 489.1760 1469.0273 1736.5197 72.5132 -231641.1306 22150.7839 94.9493 0.0000 27167.2448 -178460.9165 235.6084 -205628.1614 -178385.4105 235.1868 -4.5706 34.0236 538162.9652 26.0022 25.7007 PRESSURE: 108080 -219.494 63.2103 -123.677 116.335 -184.817 82.0308 -48.8185 47.5444 -113.013 GPRESSURE: 108080 -123.746 17.3789 -159.243 102.918 -193.166 84.4093 -54.6158 -41.4245 -101.278 PRESSAVG: 108080 35.8423 127.243 -82.2877 130.972 -13.9558 -41.6103 -46.5767 -63.6451 -66.7571 GPRESSAVG: 108080 25.9438 126.024 -80.7388 131.746 -14.9562 -42.8125 -44.6204 -61.5684 -56.0903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108080 CPU: 284.23, 0.00254786/step Wall: 284.23, 0.00254787/step, 0.000368025 hours remaining, 208.312500 MB of memory in use. ENERGY: 108080 502.0437 1447.2949 1731.5045 86.5026 -231273.0755 21937.1850 94.2123 0.0000 27036.8127 -178437.5197 234.4773 -205474.3324 -178357.3135 234.6561 -172.4417 -139.3966 538752.4170 -14.9569 -15.0342 LDB: ============= START OF LOAD BALANCING ============== 287.835 LDB: ============== END OF LOAD BALANCING =============== 287.835 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 287.836 PRESSURE: 108120 43.3126 81.8393 9.48787 190.577 -95.8279 41.4225 72.0167 -55.5235 -215.19 GPRESSURE: 108120 94.0521 181.432 -88.8867 87.8366 -37.0926 38.598 113.774 -47.782 -217.827 PRESSAVG: 108120 6.71538 0.619005 -1.74471 101.038 67.8898 98.1789 81.1378 27.4006 -50.8897 GPRESSAVG: 108120 13.5179 8.25629 1.95513 94.2367 71.3874 91.9894 81.9512 33.851 -60.5692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108120 CPU: 284.335, 0.00261003/step Wall: 284.335, 0.00261003/step, 0.000348004 hours remaining, 206.574219 MB of memory in use. ENERGY: 108120 497.8292 1485.4224 1732.9408 83.2989 -231495.7972 22168.4063 96.8445 0.0000 27040.6733 -178390.3818 234.5107 -205431.0551 -178314.5577 234.4421 -89.2353 -53.6226 538304.8825 7.9052 8.1120 PRESSURE: 108160 43.6328 -155.552 -50.3172 -59.0505 -77.5659 17.6433 5.01995 -90.8377 -223.514 GPRESSURE: 108160 92.3936 -128.294 -43.4507 -68.7596 -46.3628 59.3523 -30.0176 -73.1523 -202.475 PRESSAVG: 108160 187.718 34.796 -68.6785 142.933 -7.65858 -8.13717 -10.1072 -100.98 -204.459 GPRESSAVG: 108160 183.255 27.2859 -77.9275 155.399 -6.07603 -1.95518 -13.9303 -100.366 -201.884 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108160 CPU: 284.437, 0.00255811/step Wall: 284.437, 0.00255811/step, 0.000312658 hours remaining, 206.574219 MB of memory in use. ENERGY: 108160 511.7798 1433.4672 1740.5478 70.9760 -231544.7406 22180.6048 95.2410 0.0000 27139.5703 -178372.5537 235.3684 -205512.1240 -178289.9527 234.8423 -85.8156 -52.1482 538466.3522 -8.1332 -8.2350 PRESSURE: 108200 -61.168 22.8761 -197.778 99.6568 -8.40875 -53.5954 -128.322 -172.367 -251.484 GPRESSURE: 108200 -0.588 -40.7615 -135.079 117.085 -8.17174 -19.9588 -115.853 -182.204 -208.532 PRESSAVG: 108200 -58.3834 -35.2334 -62.2913 56.4008 83.4217 -37.3515 -11.7744 -151.587 -75.7313 GPRESSAVG: 108200 -56.191 -31.7539 -54.0754 47.2912 78.0861 -31.707 -16.3245 -162.919 -72.8737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108200 CPU: 284.54, 0.00256439/step Wall: 284.54, 0.00256439/step, 0.000284932 hours remaining, 206.574219 MB of memory in use. ENERGY: 108200 497.5956 1454.0400 1706.3344 84.6870 -231608.2040 22138.4439 105.1083 0.0000 27265.6164 -178356.3784 236.4616 -205621.9948 -178274.0386 235.1798 -107.0203 -72.4305 539166.6975 -16.8977 -16.9929 LDB: ============= START OF LOAD BALANCING ============== 288.093 LDB: Largest compute 5788 load 0.018070 is 15.2% of average load 0.119041 LDB: Average compute 0.001333 is 1.1% of average load 0.119041 LDB: TIME 288.096 LOAD: AVG 0.119041 MAX 0.164907 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.574 MB LDB: TIME 288.096 LOAD: AVG 0.119041 MAX 0.164907 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: TIME 288.097 LOAD: AVG 0.119041 MAX 0.164907 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: ============== END OF LOAD BALANCING =============== 288.098 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 288.103 PRESSURE: 108240 136.612 -42.6489 33.8851 -22.7055 33.1536 -69.584 136.315 -179.206 -258.155 GPRESSURE: 108240 139.28 -14.0579 3.98454 1.49743 75.2765 -67.7973 149.46 -210.854 -201.521 PRESSAVG: 108240 111.985 -7.73546 -69.5808 36.9977 36.3885 -86.7884 17.4392 -207.323 -146.014 GPRESSAVG: 108240 116.327 -10.0127 -77.574 34.7699 34.1782 -89.7418 19.7515 -204.685 -148.758 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108240 CPU: 284.653, 0.00282464/step Wall: 284.653, 0.00282463/step, 0.000282463 hours remaining, 210.171875 MB of memory in use. ENERGY: 108240 464.1150 1442.7033 1739.9237 80.6703 -231646.2764 22281.0493 98.0425 0.0000 27230.0038 -178309.7684 236.1527 -205539.7722 -178232.6691 235.0458 -29.4633 4.3450 538689.0966 0.7867 0.5825 PRESSURE: 108280 51.689 98.5841 -43.8072 62.7935 24.1251 -39.6618 -1.45288 -104.915 -292.178 GPRESSURE: 108280 87.338 90.5286 -57.2661 66.2843 11.6616 -69.0541 40.5325 -89.954 -215.007 PRESSAVG: 108280 14.8778 -14.8336 -135.412 -18.5107 63.7286 -16.1713 -68.8693 -105.951 -159.765 GPRESSAVG: 108280 11.7258 -15.2693 -142.717 -12.8241 66.2638 -24.2262 -67.6554 -99.3709 -160.161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108280 CPU: 284.755, 0.00256353/step Wall: 284.755, 0.00256353/step, 0.000227869 hours remaining, 210.242188 MB of memory in use. ENERGY: 108280 503.7895 1475.8890 1755.4118 78.2439 -231518.8433 22292.7879 89.1723 0.0000 27088.1423 -178235.4067 234.9224 -205323.5490 -178159.5454 235.2744 -72.1213 -38.6691 539205.5890 -27.0530 -27.3906 PRESSURE: 108320 119.59 -54.5888 23.2048 -132.162 -101.598 -20.3911 6.0977 -69.4737 -69.2966 GPRESSURE: 108320 165.027 16.4971 39.8296 -143.643 -66.5312 88.9963 30.8996 -216.991 -48.8005 PRESSAVG: 108320 144.327 75.774 51.47 7.66733 -15.8267 -10.2257 64.3482 -61.4389 -148.885 GPRESSAVG: 108320 145.048 81.3689 63.7893 6.49007 -9.9117 -11.0484 58.904 -66.1608 -155.655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108320 CPU: 284.858, 0.00255777/step Wall: 284.858, 0.00255777/step, 0.000198938 hours remaining, 210.242188 MB of memory in use. ENERGY: 108320 486.2006 1505.7767 1732.1882 75.3186 -231859.4819 22313.9296 90.5324 0.0000 27355.2680 -178300.2680 237.2391 -205655.5359 -178226.0165 235.0417 -17.1017 16.5650 538412.7920 -6.7947 -6.8395 PRESSURE: 108360 231.282 45.8798 -79.0982 -31.5693 153.856 -18.9499 -149.743 -50.6152 95.2862 GPRESSURE: 108360 216.306 117.015 -29.7391 -90.1902 244.903 -52.3285 -188.972 -79.0193 120.375 PRESSAVG: 108360 76.939 89.7054 1.51932 16.8411 38.8537 -26.084 -32.1686 -59.3005 -56.0851 GPRESSAVG: 108360 73.4361 84.63 2.82612 20.221 43.515 -18.4947 -34.4524 -63.6254 -55.6874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108360 CPU: 284.96, 0.00255411/step Wall: 284.96, 0.00255411/step, 0.000170274 hours remaining, 210.242188 MB of memory in use. ENERGY: 108360 465.0066 1465.0487 1736.8775 89.1350 -232072.0905 22589.3618 96.0074 0.0000 27344.8130 -178285.8406 237.1484 -205630.6536 -178208.8472 236.2782 160.1415 193.8615 538120.5098 19.9025 20.4212 PRESSURE: 108400 82.2553 -124.18 269.345 -179.439 -40.8335 147.633 154.424 104.561 -16.1828 GPRESSURE: 108400 158.294 -22.6822 263.19 -195.354 -51.5718 84.4375 188.102 28.1449 25.3844 PRESSAVG: 108400 133.212 34.5986 67.3534 -42.4532 60.46 17.5789 -16.5047 -26.5378 -22.8883 GPRESSAVG: 108400 134.554 40.5292 67.4519 -47.7507 54.4654 20.2442 -6.49177 -21.512 -16.9228 TIMING: 108400 CPU: 285.063, 0.00257124/step Wall: 285.063, 0.00257124/step, 0.000142847 hours remaining, 210.242188 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: 108400 496.4142 1472.9777 1738.1986 86.1672 -231482.7450 22140.8940 91.6288 0.0000 27158.9279 -178297.5366 235.5363 -205456.4645 -178220.8219 236.2439 8.4130 44.0354 538408.8848 56.9280 57.3654 PRESSURE: 108440 -272.927 27.8367 80.4228 22.8055 -208.629 -90.0639 -55.3338 -139.47 -396.182 GPRESSURE: 108440 -260.413 -12.5968 149.16 16.7783 -161.54 -38.3272 -87.3217 -113.661 -341.445 PRESSAVG: 108440 -13.1714 -46.2622 54.7846 -72.5991 9.04041 74.4415 -76.2233 20.5768 -101.73 GPRESSAVG: 108440 -10.0635 -47.3727 59.0182 -59.2998 10.2916 68.6828 -76.4902 17.6656 -106.345 TIMING: 108440 CPU: 285.165, 0.00256248/step Wall: 285.165, 0.00256248/step, 0.000113888 hours remaining, 210.242188 MB of memory in use. ENERGY: 108440 518.7357 1484.8026 1748.1204 89.2618 -231483.5022 22046.1692 102.7465 0.0000 27138.2782 -178355.3878 235.3572 -205493.6660 -178284.6737 236.1054 -292.5793 -254.4660 538841.4892 -35.2870 -35.3724 PRESSURE: 108480 139.758 104.782 60.086 149.319 -282.954 -50.7566 -39.4282 -95.8474 -52.6218 GPRESSURE: 108480 153.436 90.6516 87.2712 93.9068 -192.122 -37.5302 -15.6778 -118.75 -51.765 PRESSAVG: 108480 70.6082 64.9496 -37.0891 81.2864 -43.3407 -0.225033 -149.856 -48.9493 -88.8842 GPRESSAVG: 108480 69.6283 68.1563 -44.2604 64.8488 -45.6641 3.74015 -152.904 -41.4812 -86.5633 TIMING: 108480 CPU: 285.268, 0.00256673/step Wall: 285.268, 0.00256673/step, 8.55577e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 108480 505.5791 1479.1317 1737.3396 79.2070 -231661.5725 22283.7648 101.7846 0.0000 27136.9040 -178337.8617 235.3453 -205474.7657 -178264.0635 235.0313 -65.2727 -30.1502 538807.0170 -20.5389 -20.8664 PRESSURE: 108520 -145.843 -63.5912 128.592 37.5827 168.992 -31.7712 81.2649 -48.1058 112.185 GPRESSURE: 108520 -106.042 -112.735 55.6936 101.033 216.283 16.5678 155.908 -33.5132 140.634 PRESSAVG: 108520 60.7377 -32.2887 7.60429 48.9365 39.7312 -9.70973 -67.5751 -35.6128 33.2155 GPRESSAVG: 108520 63.3823 -35.6487 -2.7544 54.9242 38.8572 -10.2759 -62.533 -44.6373 32.1967 TIMING: 108520 CPU: 285.37, 0.00256661/step Wall: 285.37, 0.00256661/step, 5.70357e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 108520 474.1946 1511.4518 1739.2410 73.1324 -231684.5348 22372.9194 100.8732 0.0000 27043.3357 -178369.3867 234.5338 -205412.7224 -178289.3471 235.3972 45.1112 83.6248 538737.7224 44.5615 44.8121 PRESSURE: 108560 -55.8589 -207.145 -22.5946 -63.8167 -13.2745 -61.3978 16.0256 -55.1985 -329.47 GPRESSURE: 108560 -52.9036 -288.762 61.5023 -27.1509 108.376 -104.387 -71.6646 -29.3838 -349.445 PRESSAVG: 108560 -58.2365 -136.05 27.6506 -9.7093 86.3773 -28.08 25.4015 -40.5505 -64.0854 GPRESSAVG: 108560 -61.11 -134.876 36.6384 -16.0171 89.1448 -31.4075 21.5545 -29.8991 -65.0121 TIMING: 108560 CPU: 285.473, 0.00257224/step Wall: 285.473, 0.00257224/step, 2.85805e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 108560 484.7346 1497.9245 1707.7915 84.3975 -231463.7347 22116.7545 98.9741 0.0000 27082.8202 -178390.3378 234.8763 -205473.1580 -178319.3445 234.8714 -132.8678 -97.9910 539463.7935 -11.9815 -12.3257 PRESSURE: 108600 340.254 -33.5928 52.9293 61.8907 452.078 113.429 74.5755 108.391 -116.448 GPRESSURE: 108600 361.832 -64.136 28.6771 74.6612 517.031 96.5934 125.969 93.4465 -103.061 PRESSAVG: 108600 -32.376 -61.8005 -21.9396 63.3598 67.7578 0.426812 14.8841 -2.15237 -106.592 GPRESSAVG: 108600 -33.3023 -67.7002 -16.4724 70.2183 68.5734 2.43539 17.3692 -7.93284 -106.537 TIMING: 108600 CPU: 285.575, 0.00255012/step Wall: 285.575, 0.00255012/step, 0 hours remaining, 210.242188 MB of memory in use. ENERGY: 108600 461.2900 1510.1960 1735.8945 78.0496 -232029.3982 22600.2922 96.0213 0.0000 27188.4629 -178359.1917 235.7925 -205547.6546 -178288.4521 234.6997 225.2947 258.6009 538452.8709 -23.7368 -23.7552 TCL: Setting parameter langevintemp to 240 TCL: Setting parameter langevinpistontemp to 240 TCL: Running for 600 steps PRESSURE: 108600 343.137 -35.7643 51.5275 59.7197 451.616 114.303 73.174 109.264 -120.269 GPRESSURE: 108600 361.854 -64.4597 28.3496 74.338 516.391 96.7097 125.641 93.5626 -103.591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 108600 461.2900 1510.1960 1735.8945 78.0496 -232029.3988 22600.2923 96.0213 0.0000 27187.6499 -178360.0052 235.7854 -205547.6551 -178284.2030 235.7854 224.8281 258.2179 538452.8709 224.8281 258.2179 PRESSURE: 108640 169.387 6.40655 49.2824 57.5204 75.5595 62.4298 -8.91052 85.3738 135.008 GPRESSURE: 108640 170.643 -44.9111 52.2109 65.1847 112.693 99.0622 -61.3834 76.2356 193.176 PRESSAVG: 108640 112.888 47.0283 33.9991 120.428 -46.1276 16.6208 28.035 23.8792 62.2374 GPRESSAVG: 108640 110.692 51.0547 25.4402 122.432 -46.7699 15.7553 26.8577 25.6895 64.3085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108640 CPU: 285.683, 0.00255887/step Wall: 285.683, 0.00255887/step, 0.000398047 hours remaining, 210.242188 MB of memory in use. ENERGY: 108640 515.4964 1439.0973 1735.9127 84.6697 -231724.9234 22461.1302 87.4731 0.0000 27086.4447 -178314.6993 234.9077 -205401.1441 -178239.1333 234.4242 126.6515 158.8372 539416.1786 42.9991 42.7436 PRESSURE: 108680 -94.6606 105.729 62.7267 125.55 28.4582 1.91229 -16.8682 53.4372 -178.208 GPRESSURE: 108680 -85.9816 105.517 70.4557 42.2303 82.4427 -21.4984 -8.18152 42.1364 -136.872 PRESSAVG: 108680 12.1771 -19.393 66.1707 20.8437 -38.8041 31.757 -11.8941 72.7199 -3.47928 GPRESSAVG: 108680 19.7806 -5.84483 70.6486 6.92302 -42.2715 35.777 -10.1845 67.5973 -6.87298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108680 CPU: 285.786, 0.00255857/step Wall: 285.786, 0.00255857/step, 0.000369571 hours remaining, 210.242188 MB of memory in use. ENERGY: 108680 497.7107 1495.5201 1723.3876 79.8027 -231318.0547 22110.6558 91.6716 0.0000 27112.6498 -178206.6564 235.1350 -205319.3062 -178133.5881 235.2139 -81.4700 -46.8037 539423.8844 -10.0354 -9.7880 PRESSURE: 108720 -30.9272 177.967 108.731 193.766 -164.807 -58.375 102.966 -17.6665 -226.734 GPRESSURE: 108720 4.39946 187.427 119.484 153.666 -111.776 -44.0369 64.307 40.049 -215.152 PRESSAVG: 108720 89.1795 110.261 -75.0768 140.018 -11.0081 -44.0357 -120.727 1.15369 14.9259 GPRESSAVG: 108720 85.2649 104.393 -78.8751 148.199 -6.83874 -42.5513 -123.927 3.87044 15.2458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108720 CPU: 285.888, 0.00255162/step Wall: 285.888, 0.00255162/step, 0.000340216 hours remaining, 210.242188 MB of memory in use. ENERGY: 108720 479.9784 1440.6129 1756.4292 96.1672 -231234.9901 21972.2168 98.8194 0.0000 27206.1961 -178184.5701 235.9462 -205390.7662 -178104.9891 235.6266 -140.8225 -107.5093 539908.5191 31.0324 31.2240 PRESSURE: 108760 -237.499 -4.68935 -77.1003 5.62181 -164.753 -148.426 -44.0377 -104.36 -254.092 GPRESSURE: 108760 -159.728 -5.97845 -58.9297 66.7704 -172.244 -108.658 -83.4086 -81.0257 -218.694 PRESSAVG: 108760 -9.00818 -40.679 -0.770484 -36.2603 26.9097 39.0644 10.7866 83.3019 -99.2596 GPRESSAVG: 108760 -7.64593 -43.8507 10.5754 -39.3877 25.2649 40.0666 2.25616 76.2889 -98.9707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108760 CPU: 285.99, 0.00255577/step Wall: 285.99, 0.00255577/step, 0.000312372 hours remaining, 210.242188 MB of memory in use. ENERGY: 108760 482.7984 1461.6388 1745.0900 83.8118 -230831.3865 21938.2358 100.1259 0.0000 26934.8730 -178084.8128 233.5932 -205019.6858 -178009.4224 234.2448 -218.7816 -183.5552 540380.5605 -27.1194 -27.1172 PRESSURE: 108800 -134.569 166.732 -0.888072 178.014 -279.471 87.7328 -5.90508 100.965 -64.5516 GPRESSURE: 108800 -75.6164 207.847 41.1287 188.55 -233.517 12.0277 -64.656 170.025 -64.6529 PRESSAVG: 108800 -43.9516 77.3954 -25.8504 83.4385 86.6538 -71.6201 -3.1846 -43.0704 -86.5851 GPRESSAVG: 108800 -45.6964 78.0804 -38.9322 81.6387 85.6515 -70.3033 10.6952 -32.0738 -83.8253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108800 CPU: 286.092, 0.00254753/step Wall: 286.092, 0.00254753/step, 0.000283059 hours remaining, 210.242188 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: 108800 503.2240 1456.3807 1744.4957 84.4781 -231188.4294 22210.3594 102.1005 0.0000 27078.9605 -178008.4305 234.8428 -205087.3909 -177933.2677 235.3347 -159.5305 -124.5953 539830.5488 -14.6276 -14.6234 PRESSURE: 108840 26.3551 149.26 127.898 120.299 92.9365 -7.63744 55.6879 -16.0553 91.1354 GPRESSURE: 108840 32.4667 160.519 174.329 91.123 146.25 0.310671 35.5035 -52.7329 141.722 PRESSAVG: 108840 81.8931 40.2249 105.155 37.8608 -8.27563 5.28061 66.4066 11.8978 38.6204 GPRESSAVG: 108840 84.7219 35.304 105.115 46.1974 -6.5206 1.0977 59.6986 6.61809 33.9629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108840 CPU: 286.194, 0.00254806/step Wall: 286.194, 0.00254806/step, 0.000254806 hours remaining, 210.242188 MB of memory in use. ENERGY: 108840 486.9823 1468.6928 1754.7362 81.2928 -231618.8856 22493.0802 101.5663 0.0000 27296.4092 -177936.1258 236.7286 -205232.5350 -177861.1656 236.1960 70.1424 106.8127 539282.1514 37.4126 37.3881 PRESSURE: 108880 -456.891 41.758 84.502 -29.3951 -456.929 -132.784 16.1659 -159.082 -261.745 GPRESSURE: 108880 -433.543 74.2727 93.2987 -111.723 -415.877 -152.543 -66.2651 -116.137 -223.088 PRESSAVG: 108880 -143.36 70.0092 -38.4633 19.5291 61.4519 23.4943 -114.962 3.29654 -31.5738 GPRESSAVG: 108880 -145.945 71.5344 -34.9917 18.7194 60.6839 13.4656 -109.778 10.9676 -26.6669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108880 CPU: 286.296, 0.00255837/step Wall: 286.296, 0.00255837/step, 0.000227411 hours remaining, 210.242188 MB of memory in use. ENERGY: 108880 509.4501 1518.3624 1733.4590 86.0678 -230866.1774 21731.7055 100.2158 0.0000 27308.3006 -177878.6162 236.8317 -205186.9167 -177801.4572 236.7454 -391.8551 -357.5028 540175.4986 -37.8272 -37.3092 PRESSURE: 108920 68.873 27.4864 55.1191 -4.42376 -20.9114 54.6164 48.4487 -18.2888 306.657 GPRESSURE: 108920 131.957 -57.9685 183.319 64.2683 28.1344 87.8658 83.0902 -28.7797 320.924 PRESSAVG: 108920 16.8805 18.619 22.6338 -38.5452 -8.29319 83.7118 -9.57576 32.7558 -60.7186 GPRESSAVG: 108920 20.9126 19.662 25.1653 -41.3805 -10.3321 93.5531 -4.48675 22.5031 -62.8246 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108920 CPU: 286.399, 0.00256174/step Wall: 286.399, 0.00256174/step, 0.000199247 hours remaining, 210.242188 MB of memory in use. ENERGY: 108920 488.6477 1477.7997 1761.6494 85.7375 -231589.4718 22454.6259 99.0215 0.0000 27267.0887 -177954.9014 236.4743 -205221.9901 -177880.4861 235.9476 118.2062 160.3385 538451.6773 -17.3771 -17.4147 PRESSURE: 108960 -245.325 -45.4263 -116.896 -21.5301 -73.1608 84.2719 -97.3067 -12.7 -62.5258 GPRESSURE: 108960 -245.255 -52.8661 -83.5743 -23.3079 -32.5769 155.088 -115.37 -55.8668 -2.201 PRESSAVG: 108960 -72.8059 40.647 -46.4269 36.0209 107.497 56.1539 -25.3981 -29.5664 76.8775 GPRESSAVG: 108960 -72.6274 39.1935 -38.3031 35.9376 105.938 52.893 -40.1667 -19.3177 79.0738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108960 CPU: 286.5, 0.00254465/step Wall: 286.5, 0.00254465/step, 0.000169644 hours remaining, 210.242188 MB of memory in use. ENERGY: 108960 479.8666 1454.0847 1745.9767 72.4537 -231054.5622 22023.2233 89.4916 0.0000 27242.0232 -177947.4424 236.2570 -205189.4656 -177866.3871 236.2171 -127.0038 -93.3444 539614.8367 37.1897 37.4616 WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109000 -159.079 15.1015 25.1013 83.8439 -178.462 6.28955 107.496 -97.2441 162.376 GPRESSURE: 109000 -135.26 -58.9539 23.4618 123.946 -144.181 16.506 176.388 -103.638 217.028 PRESSAVG: 109000 -10.513 -48.7408 -80.1073 -0.213916 -55.3792 78.62 -40.545 -23.483 -47.2372 GPRESSAVG: 109000 -13.7166 -47.5962 -84.3343 -0.147919 -53.3218 77.2967 -29.4156 -26.3966 -46.3066 TIMING: 109000 CPU: 286.61, 0.00274589/step Wall: 286.61, 0.00274589/step, 0.000152549 hours remaining, 210.242188 MB of memory in use. ENERGY: 109000 498.8180 1459.8829 1770.3828 88.6847 -231090.6228 22127.6347 93.5261 0.0000 27181.1096 -177870.5841 235.7287 -205051.6936 -177792.0644 236.0827 -58.3883 -20.8042 539707.2420 -37.7098 -37.7817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES PRESSURE: 109040 255.698 10.0794 -45.0159 139.303 264.879 -98.9079 9.0886 -182.152 109.317 GPRESSURE: 109040 316.24 39.4204 -49.7576 142.581 319.716 -117.145 -34.9262 -177.046 76.3609 PRESSAVG: 109040 58.1804 31.0733 -51.7042 135.599 -26.9581 35.2404 22.2509 -61.7378 73.6033 GPRESSAVG: 109040 57.8853 28.108 -55.8519 146.314 -23.3606 39.9652 19.3259 -69.3486 70.1712 TIMING: 109040 CPU: 286.761, 0.00377659/step Wall: 286.761, 0.00377659/step, 0.000167849 hours remaining, 210.242188 MB of memory in use. ENERGY: 109040 492.7248 1470.8844 1754.0399 87.4791 -231317.4241 22364.8534 94.9657 0.0000 27188.1475 -177864.3293 235.7897 -205052.4769 -177784.4972 235.9443 209.9650 237.4389 538826.1836 34.9419 34.8986 PRESSURE: 109080 -24.352 -4.17521 28.3893 126.429 -210.028 156.089 13.1589 123.599 -94.2372 GPRESSURE: 109080 25.051 -25.4893 -33.202 143.661 -208.825 135.672 35.4768 129.442 -51.011 PRESSAVG: 109080 -29.8482 -22.2087 27.932 105.332 17.9796 84.7655 44.3271 27.551 -68.5615 GPRESSAVG: 109080 -29.9926 -18.056 19.3227 95.3215 20.9184 78.138 34.5784 42.6872 -71.4054 TIMING: 109080 CPU: 286.863, 0.00255088/step Wall: 286.863, 0.00255088/step, 8.50292e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 109080 462.0091 1504.4178 1745.4859 84.9510 -231203.5760 21949.2452 102.7417 0.0000 27408.5387 -177946.1867 237.7011 -205354.7254 -177868.3763 236.4110 -109.5390 -78.2617 539545.2921 -26.8100 -26.8265 PRESSURE: 109120 -3.90274 -264.086 -64.2699 -135.611 183.466 31.4513 -76.5865 5.72597 229.435 GPRESSURE: 109120 56.3609 -207.226 -31.4794 -199.323 190.618 -25.7056 -31.1724 -28.8826 265.363 PRESSAVG: 109120 -84.2807 -51.0761 22.9906 85.9099 54.4723 69.5738 0.183999 42.4181 96.7935 GPRESSAVG: 109120 -83.3611 -59.185 33.9673 92.2308 52.2645 70.8487 11.9536 31.4194 98.4863 TIMING: 109120 CPU: 286.965, 0.0025456/step Wall: 286.965, 0.0025456/step, 5.6569e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 109120 491.4381 1492.2940 1746.8956 78.5846 -231609.9969 22476.7900 93.6875 0.0000 27338.8776 -177891.4294 237.0969 -205230.3070 -177819.3468 236.4122 136.3325 170.7804 539147.0434 22.3284 22.4632 PRESSURE: 109160 -180.516 114.051 -34.0371 159.814 30.8275 -8.01179 13.1723 13.4055 -2.234 GPRESSURE: 109160 -102.266 42.308 -108.847 153.706 59.2539 -85.5552 11.0952 52.4639 3.20863 PRESSAVG: 109160 -111.765 24.2554 -21.3853 114.202 17.1175 -74.2516 6.65625 -77.6547 24.5773 GPRESSAVG: 109160 -114.52 36.7805 -21.0163 107.871 13.206 -71.2625 6.48544 -78.6915 32.4282 TIMING: 109160 CPU: 287.067, 0.00255486/step Wall: 287.067, 0.00255486/step, 2.83874e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 109160 499.8282 1504.3429 1744.8429 76.8164 -231136.2326 22164.1700 96.4846 0.0000 27199.5039 -177850.2437 235.8882 -205049.7476 -177773.9016 236.6397 -50.6407 -13.2678 539584.0538 -23.3566 -22.9620 PRESSURE: 109200 -60.7676 -26.5955 -17.2785 -55.1309 -281.66 -74.72 27.6193 -24.6876 -370.795 GPRESSURE: 109200 14.5358 3.36399 2.88536 -107.823 -277.244 -114.652 100.62 -19.9643 -337.876 PRESSAVG: 109200 57.8435 54.779 -13.324 47.3919 -35.0821 -40.3723 25.4243 -3.49234 -69.1084 GPRESSAVG: 109200 62.7194 48.7633 -20.2883 49.9641 -37.5032 -46.1731 26.9491 4.23022 -70.0709 TIMING: 109200 CPU: 287.17, 0.00255232/step Wall: 287.17, 0.00255232/step, 0 hours remaining, 210.242188 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: 109200 495.6468 1524.1840 1743.2872 75.5090 -230816.5478 21784.1419 102.6402 0.0000 27341.8702 -177749.2684 237.1229 -205091.1386 -177667.2523 236.4745 -237.7410 -200.1949 539697.4191 -15.4490 -14.9516 TCL: Setting parameter langevintemp to 241 TCL: Setting parameter langevinpistontemp to 241 TCL: Running for 600 steps PRESSURE: 109200 -58.1568 -23.5097 -15.1564 -52.0453 -279.15 -75.5957 29.7414 -25.5631 -368.188 GPRESSURE: 109200 14.7399 3.67551 3.07913 -107.512 -276.633 -114.63 100.814 -19.9421 -337.7 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109200 495.6468 1524.1840 1743.2872 75.5090 -230816.5482 21784.1421 102.6402 0.0000 27341.0351 -177750.1037 237.1156 -205091.1388 -177672.6354 237.1156 -235.1648 -199.8647 539697.4191 -235.1648 -199.8647 PRESSURE: 109240 -34.8063 40.2363 -58.0687 6.69669 -129.294 83.2729 48.6729 140.038 -103.067 GPRESSURE: 109240 15.7432 131.154 -66.8415 -45.388 -121.953 125.986 -22.3246 113.143 -48.0545 PRESSAVG: 109240 119.348 -1.58711 27.0328 -26.279 -107.806 -25.9425 108.463 29.6483 -6.89107 GPRESSAVG: 109240 114.387 -3.16599 32.9932 -29.4515 -99.8625 -17.9077 107.878 17.5231 -10.3482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109240 CPU: 287.278, 0.0025583/step Wall: 287.278, 0.0025583/step, 0.000397957 hours remaining, 210.242188 MB of memory in use. ENERGY: 109240 503.1642 1497.1627 1749.1526 80.4934 -231007.6564 21990.9519 107.8840 0.0000 27361.6638 -177717.1837 237.2945 -205078.8475 -177641.6712 236.3559 -89.0558 -51.4214 539105.5505 1.5502 1.3922 PRESSURE: 109280 148.798 -43.7504 20.2362 -81.9307 161.598 47.3442 77.7597 93.8833 -185.697 GPRESSURE: 109280 219.868 -0.423941 2.25122 -112.708 210.698 43.0666 149.631 44.0177 -193.838 PRESSAVG: 109280 38.5785 57.4741 94.6258 26.7466 36.3737 6.44044 184.275 58.8927 -54.0826 GPRESSAVG: 109280 41.3106 53.1115 90.08 31.5603 35.4567 7.10508 180.82 57.8066 -53.9713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109280 CPU: 287.38, 0.00256715/step Wall: 287.38, 0.00256715/step, 0.000370811 hours remaining, 210.242188 MB of memory in use. ENERGY: 109280 486.5575 1493.9252 1730.4042 78.1885 -231193.9318 22289.7417 102.6833 0.0000 27281.1668 -177731.2645 236.5964 -205012.4313 -177651.2726 236.2776 41.5663 78.9093 538313.6488 6.9565 7.5987 PRESSURE: 109320 -193.772 2.37409 -70.0757 27.1207 110.819 -61.7554 -64.0003 -63.9546 -87.2225 GPRESSURE: 109320 -188.142 7.03581 -88.6229 -43.6707 164.938 -7.7851 -68.3825 -98.2381 -47.21 PRESSAVG: 109320 90.599 -0.822817 7.72891 -25.7561 53.8134 -63.1031 32.3734 -37.7197 -30.0958 GPRESSAVG: 109320 92.3283 4.5398 6.18538 -32.1775 51.4333 -67.339 40.1967 -32.9498 -27.6423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109320 CPU: 287.483, 0.00256405/step Wall: 287.483, 0.00256405/step, 0.000341874 hours remaining, 210.242188 MB of memory in use. ENERGY: 109320 487.0115 1513.6402 1728.6621 85.0811 -231026.5713 22144.2297 97.7068 0.0000 27260.2942 -177709.9457 236.4154 -204970.2399 -177632.2668 236.8930 -56.7255 -23.4712 538742.1074 38.1056 38.7064 PRESSURE: 109360 -127.878 -8.5256 178.602 115.434 -50.1426 -19.9956 244.528 -50.6781 -6.22131 GPRESSURE: 109360 -65.0351 26.3073 212.015 81.137 8.94742 -12.2079 217.799 -57.198 -28.7686 PRESSAVG: 109360 -105.799 -51.2931 -51.499 28.9998 78.6741 -48.4182 -19.0044 -61.0643 -22.6053 GPRESSAVG: 109360 -107.93 -53.8828 -42.0175 31.004 82.7835 -52.3911 -28.7548 -61.2924 -24.3318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109360 CPU: 287.586, 0.00256996/step Wall: 287.586, 0.00256996/step, 0.000314106 hours remaining, 210.242188 MB of memory in use. ENERGY: 109360 498.0327 1460.2030 1736.5433 80.0095 -230919.0756 22109.9887 100.4127 0.0000 27256.7356 -177677.1501 236.3845 -204933.8857 -177604.3570 236.7972 -61.4141 -28.2854 539142.8566 -16.5766 -16.4929 PRESSURE: 109400 -138.213 -78.8573 -222.135 -1.81865 -57.381 -32.1657 -151.257 -126.377 -237.047 GPRESSURE: 109400 -179.53 -0.372651 -187.153 -18.5671 20.435 -19.69 -153.406 -107.95 -169.847 PRESSAVG: 109400 -46.8504 28.451 -14.374 136.555 96.3052 7.16875 60.4813 -63.8787 43.7783 GPRESSAVG: 109400 -48.7239 31.5078 -22.3397 137.416 94.3763 5.32144 68.5037 -56.2095 46.9224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109400 CPU: 287.688, 0.00256206/step Wall: 287.688, 0.00256206/step, 0.000284673 hours remaining, 210.242188 MB of memory in use. ENERGY: 109400 502.1552 1439.1474 1732.8380 88.7461 -230828.4475 21922.1929 96.0858 0.0000 27321.7525 -177725.5298 236.9484 -205047.2822 -177648.8056 236.6696 -144.2134 -109.6472 539365.3831 31.0777 30.8583 PRESSURE: 109440 -29.2555 -22.032 45.0479 -20.728 38.654 28.7486 71.0567 -45.4635 38.9817 GPRESSURE: 109440 28.0908 43.5192 134.898 -78.2633 108.099 15.2887 45.0068 -111.256 34.7484 PRESSAVG: 109440 13.1082 11.6978 -36.6193 62.1909 -32.2846 79.3147 13.2802 -11.5066 -22.7941 GPRESSAVG: 109440 17.7617 12.2757 -33.6993 71.7567 -33.3073 87.8813 6.85773 -22.3971 -26.0431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109440 CPU: 287.791, 0.00256656/step Wall: 287.791, 0.00256656/step, 0.000256656 hours remaining, 210.242188 MB of memory in use. ENERGY: 109440 524.3533 1476.4804 1756.5227 83.2298 -230961.2226 22074.6392 90.9499 0.0000 27234.0423 -177721.0049 236.1877 -204955.0472 -177647.4433 236.8499 16.1267 56.9795 539336.2402 -13.9902 -13.8629 PRESSURE: 109480 192.186 89.7956 45.0941 43.1081 -126.106 -60.1525 81.1993 -109.45 100.534 GPRESSURE: 109480 204.345 114.15 55.9402 -30.4718 -30.9422 -2.62142 60.3443 -125.031 103.481 PRESSAVG: 109480 31.252 57.8865 82.7351 27.0133 -52.8333 2.38464 120.345 -57.6488 60.1038 GPRESSAVG: 109480 32.3896 68.327 83.1734 10.726 -54.5397 -1.16528 119.133 -51.4856 61.0081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109480 CPU: 287.893, 0.00256457/step Wall: 287.893, 0.00256457/step, 0.000227962 hours remaining, 210.242188 MB of memory in use. ENERGY: 109480 499.9999 1474.5694 1745.6813 82.8559 -231138.1655 21989.2903 93.9560 0.0000 27547.6826 -177704.1303 238.9078 -205251.8128 -177626.7622 237.2996 55.5381 92.2946 538976.9053 12.8408 12.9526 PRESSURE: 109520 -56.8282 -72.191 218.399 -136.353 -28.1484 -81.8815 195.898 -86.6939 362.119 GPRESSURE: 109520 -61.9305 -81.7586 210.581 -29.9453 69.9853 -149.276 207.053 -118.027 370.262 PRESSAVG: 109520 2.90195 66.1792 110.956 3.65004 -46.7009 -85.7834 119.066 -113.17 54.7722 GPRESSAVG: 109520 -3.49482 60.2049 101.873 8.12861 -42.2427 -81.9211 123.83 -123.578 56.8912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109520 CPU: 287.996, 0.00257598/step Wall: 287.996, 0.00257598/step, 0.000200354 hours remaining, 210.242188 MB of memory in use. ENERGY: 109520 498.8294 1481.5577 1732.7094 92.8729 -231278.6551 22200.6159 96.1860 0.0000 27518.0727 -177657.8110 238.6510 -205175.8837 -177576.0521 237.8105 92.3809 126.1057 538870.9885 3.6577 3.7179 PRESSURE: 109560 -85.7173 -192.144 133.97 -165.288 -52.0288 -217.476 143.518 -212.335 252.822 GPRESSURE: 109560 -48.0763 -281.176 193.926 -136.9 7.84147 -284.151 98.1832 -151.378 263.253 PRESSAVG: 109560 23.5039 -27.9364 152.268 -45.2335 -117.734 -125.993 136.43 -117.534 148.515 GPRESSAVG: 109560 28.1321 -34.3807 166.601 -44.5826 -116.577 -138.906 129.879 -106.517 143.05 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109560 CPU: 288.099, 0.00256133/step Wall: 288.099, 0.00256133/step, 0.000170755 hours remaining, 210.242188 MB of memory in use. ENERGY: 109560 526.6849 1499.7506 1728.6181 72.5578 -231011.8520 22164.0391 97.7258 0.0000 27292.5678 -177629.9078 236.6953 -204922.4756 -177553.0281 237.8261 38.3587 74.3393 539193.1563 18.0951 18.2018 PRESSURE: 109600 -84.5302 -51.6243 13.1493 0.546426 -189.227 -54.8959 0.715359 -30.2877 141.862 GPRESSURE: 109600 -56.7742 -75.6298 89.9869 13.6533 -123.875 -76.6123 -2.15538 -60.7353 141.579 PRESSAVG: 109600 -91.7542 -55.8246 139.76 -11.1819 -138.94 -41.8966 134.952 -26.0149 243.692 GPRESSAVG: 109600 -96.9623 -56.8388 139.609 -3.72255 -143.718 -25.1595 136.39 -40.3956 251.751 TIMING: 109600 CPU: 288.202, 0.00256477/step Wall: 288.202, 0.00256477/step, 0.000142487 hours remaining, 210.242188 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: 109600 499.1499 1456.9118 1740.9721 85.7569 -230938.8853 22151.7839 100.2589 0.0000 27356.1311 -177547.9206 237.2466 -204904.0517 -177469.5364 236.7689 -43.9649 -13.0236 539925.5759 4.3326 3.6903 PRESSURE: 109640 -163.124 -54.0505 86.4188 59.1253 -372.924 -196.363 56.5726 -159.566 -306.92 GPRESSURE: 109640 -142.026 -5.38297 101.933 37.1789 -294.301 -231.158 66.431 -143.33 -298.859 PRESSAVG: 109640 -58.6539 -44.2888 134.314 35.6303 -29.7532 -107.797 110.4 -76.1126 46.5402 GPRESSAVG: 109640 -57.8984 -39.152 124.642 32.3425 -26.3774 -114.837 115.303 -66.8462 42.1533 TIMING: 109640 CPU: 288.304, 0.00256941/step Wall: 288.304, 0.00256941/step, 0.000114196 hours remaining, 210.242188 MB of memory in use. ENERGY: 109640 514.2402 1465.7607 1736.9675 79.9508 -230610.7762 21928.1901 88.2915 0.0000 27226.5472 -177570.8281 236.1227 -204797.3753 -177496.5079 237.1253 -280.9894 -245.0620 540827.7576 -13.9556 -14.0408 PRESSURE: 109680 -54.8309 89.4437 -146.919 199.934 -79.1486 2.51849 -130.498 36.5896 -128.615 GPRESSURE: 109680 -65.9599 92.3293 -142.952 171.247 -18.9693 -25.4911 -121.481 47.2148 -69.7941 PRESSAVG: 109680 125.781 14.6442 27.6604 142.448 -130.258 -4.08038 16.6304 31.2086 -28.5222 GPRESSAVG: 109680 131.127 14.3496 33.0755 141.421 -132.97 -7.66718 15.0484 34.9628 -31.2537 TIMING: 109680 CPU: 288.407, 0.00255767/step Wall: 288.407, 0.00255768/step, 8.52559e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 109680 517.1916 1469.5472 1735.6522 79.6133 -231012.9984 22178.9862 90.8874 0.0000 27433.4259 -177507.6944 237.9169 -204941.1204 -177426.2956 237.1846 -87.5314 -51.5744 540138.5667 -10.9996 -11.0322 PRESSURE: 109720 240.44 174.134 146.255 184.982 -291.659 -71.8795 194.129 -56.4398 230.426 GPRESSURE: 109720 245.844 152.237 139.972 102.413 -226.557 -101.757 191.77 -42.5162 273.733 PRESSAVG: 109720 31.3674 26.3197 136.824 81.7724 -123.507 -40.6305 176.616 -12.684 70.9534 GPRESSAVG: 109720 28.8842 25.9496 140.097 77.8578 -121.18 -41.2376 166.494 -14.8466 71.8649 TIMING: 109720 CPU: 288.508, 0.00254729/step Wall: 288.508, 0.00254729/step, 5.66064e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 109720 489.9993 1503.2334 1729.8664 83.0948 -231021.2502 22180.2267 95.2466 0.0000 27463.2196 -177476.3633 238.1753 -204939.5829 -177405.2572 238.0548 59.7357 97.6733 540015.2084 -7.0619 -6.8104 PRESSURE: 109760 -91.89 -35.5605 48.2835 -50.4584 -234.994 125.568 90.4001 86.5699 54.0658 GPRESSURE: 109760 -92.5373 21.6775 72.5821 -33.5982 -180.621 135.261 82.1671 70.4665 99.1208 PRESSAVG: 109760 111.307 44.0003 -29.501 33.3917 -102.682 32.2904 14.4765 24.9345 18.4442 GPRESSAVG: 109760 112.366 45.3051 -36.0791 38.6984 -106.673 34.6084 30.0757 24.772 20.2595 TIMING: 109760 CPU: 288.61, 0.00254014/step Wall: 288.61, 0.00254014/step, 2.82238e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 109760 510.1522 1481.3760 1741.9927 82.9698 -230605.9353 21856.7854 95.0765 0.0000 27425.1912 -177412.3914 237.8455 -204837.5826 -177332.0607 238.0845 -90.9394 -58.0124 540248.5141 9.0232 8.6508 PRESSURE: 109800 80.0457 -26.7593 -150.097 13.0658 -66.0785 -13.292 -137.68 -76.8348 99.0846 GPRESSURE: 109800 90.096 -25.8779 -156.682 -0.811172 -26.1449 25.3215 -61.3938 -58.242 150.587 PRESSAVG: 109800 27.1864 -103.104 22.3743 -87.5525 -143.698 97.7568 52.391 37.4592 36.8645 GPRESSAVG: 109800 22.3752 -108.483 27.6976 -81.3265 -137.185 106.626 47.594 34.5615 34.7609 TIMING: 109800 CPU: 288.712, 0.00254239/step Wall: 288.712, 0.00254239/step, 0 hours remaining, 210.242188 MB of memory in use. ENERGY: 109800 503.0243 1491.8169 1751.7486 88.2143 -230953.6210 22203.0930 99.1899 0.0000 27407.5520 -177408.9820 237.6925 -204816.5340 -177334.4250 237.2668 37.6839 71.5126 539328.1366 -26.5491 -26.6829 TCL: Setting parameter langevintemp to 242 TCL: Setting parameter langevinpistontemp to 242 TCL: Running for 600 steps PRESSURE: 109800 78.6493 -31.9965 -151.801 7.82849 -65.3557 -11.104 -139.383 -74.6467 97.4953 GPRESSURE: 109800 90.07 -25.8006 -156.641 -0.734 -26.7355 26.0472 -61.3533 -57.5163 149.992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 109800 503.0243 1491.8169 1751.7486 88.2143 -230953.6197 22203.0929 99.1899 0.0000 27406.7204 -177409.8123 237.6853 -204816.5328 -177332.4787 237.6853 36.9296 71.1090 539328.1366 36.9296 71.1090 PRESSURE: 109840 -65.5686 -0.546084 -34.064 25.9995 88.0339 147.135 -82.9451 124.311 -123.216 GPRESSURE: 109840 -68.4671 -21.7633 -56.944 70.5093 161.687 108.209 -160.951 100.524 -83.227 PRESSAVG: 109840 27.3659 -55.2843 -62.3684 -14.3138 2.28383 28.7025 -78.3311 -11.4395 4.69775 GPRESSAVG: 109840 26.4377 -47.135 -68.3928 -20.3554 0.911018 19.4771 -85.8916 -12.0828 7.36561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109840 CPU: 288.82, 0.00255839/step Wall: 288.82, 0.00255839/step, 0.000397971 hours remaining, 210.242188 MB of memory in use. ENERGY: 109840 526.9641 1492.9965 1727.9336 84.7405 -230843.1558 22197.1737 95.7904 0.0000 27422.2241 -177295.3329 237.8197 -204717.5570 -177213.0564 238.4088 -33.5837 3.3310 540091.5596 11.4492 11.5714 PRESSURE: 109880 199.608 33.9246 -139.378 67.4947 -26.6626 -3.84717 -178.672 15.2777 97.3858 GPRESSURE: 109880 282.174 52.5088 -98.7842 93.9967 -0.290359 -26.4696 -248.04 13.697 90.7846 PRESSAVG: 109880 -77.0555 57.2534 -15.5319 81.1531 24.9016 65.818 -57.6754 57.6541 117.305 GPRESSAVG: 109880 -72.7589 56.195 -12.5218 74.9228 25.462 69.0921 -48.5911 61.4002 112.596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109880 CPU: 288.923, 0.0025663/step Wall: 288.923, 0.0025663/step, 0.000370687 hours remaining, 210.242188 MB of memory in use. ENERGY: 109880 491.5260 1523.6827 1728.9364 83.5713 -230904.9784 22243.7923 100.1112 0.0000 27484.6724 -177248.6861 238.3613 -204733.3585 -177174.7582 238.5719 90.1103 124.2226 540051.3575 21.7171 21.7662 PRESSURE: 109920 -198.1 -105.848 -49.4706 -80.7588 -204.943 -14.6607 10.5385 43.8621 -185.131 GPRESSURE: 109920 -150.499 -73.7935 60.7013 -125.782 -183.036 -6.01919 -50.0174 49.8649 -138.47 PRESSAVG: 109920 66.3106 -52.858 -169.911 -26.3085 -48.5455 23.892 -159.25 58.1319 -75.5679 GPRESSAVG: 109920 64.131 -50.5413 -173.574 -23.665 -48.1499 20.041 -152.257 60.4928 -73.0118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109920 CPU: 289.025, 0.00256273/step Wall: 289.025, 0.00256273/step, 0.000341697 hours remaining, 210.242188 MB of memory in use. ENERGY: 109920 528.9544 1508.1463 1731.4409 87.0660 -230430.9869 21909.3722 90.0016 0.0000 27334.9457 -177241.0599 237.0628 -204576.0056 -177163.6795 238.3906 -196.0581 -157.3349 540458.9905 -19.2676 -19.0102 PRESSURE: 109960 13.2728 104.307 -74.919 168.853 96.8269 -66.0749 9.11013 11.8561 70.826 GPRESSURE: 109960 30.6695 76.1475 -32.0509 140.511 113.872 -63.8693 -15.946 1.33278 148.552 PRESSAVG: 109960 -49.8623 26.9313 31.6103 78.7298 -47.6371 -42.0281 107.306 29.4822 98.6229 GPRESSAVG: 109960 -48.3717 20.6283 36.3518 81.2995 -44.8156 -38.9495 90.6003 27.3837 93.4518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109960 CPU: 289.128, 0.00256537/step Wall: 289.128, 0.00256537/step, 0.000313546 hours remaining, 210.242188 MB of memory in use. ENERGY: 109960 498.6491 1511.8214 1730.9582 66.2322 -230922.2884 22285.4056 93.1274 0.0000 27425.7444 -177310.3502 237.8503 -204736.0946 -177227.8610 237.9121 60.3086 97.6977 540026.7024 0.3745 0.0882 PRESSURE: 110000 -65.0774 -44.5997 117.77 -0.857086 -88.8708 -80.8295 144.611 -37.6588 4.77534 GPRESSURE: 110000 -33.0596 -50.3348 106.523 -15.0349 -84.8909 -80.7848 53.7729 -1.97196 90.8109 PRESSAVG: 110000 -0.111626 -73.7604 17.3567 -15.4886 -76.0689 -38.7016 103.356 19.2002 155.682 GPRESSAVG: 110000 2.87589 -72.6286 21.2246 -19.2952 -83.073 -33.8074 101.288 13.6978 159.738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110000 CPU: 289.232, 0.00260097/step Wall: 289.232, 0.00260097/step, 0.000288997 hours remaining, 210.242188 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: 110000 482.3430 1483.1668 1732.7637 77.2939 -230578.9754 21813.1961 88.1969 0.0000 27566.4507 -177335.5643 239.0706 -204902.0150 -177255.0587 238.8469 -49.7243 -9.0466 540109.2526 26.5004 26.5136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE Annealing.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: 110040 -199.322 -86.3243 113.299 -122.153 -167.229 49.5012 63.486 85.8168 34.2768 GPRESSURE: 110040 -193.331 -80.9542 108.257 -86.7748 -110.792 18.7482 40.1228 75.5125 86.1409 PRESSAVG: 110040 -41.333 -17.1288 43.0038 -16.0985 9.79464 36.104 12.4157 78.4839 52.2108 GPRESSAVG: 110040 -41.2729 -20.6873 35.0013 -5.64158 9.84034 30.917 7.14979 78.9944 51.8893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110040 CPU: 289.374, 0.00355832/step Wall: 289.374, 0.00355832/step, 0.000355832 hours remaining, 210.242188 MB of memory in use. ENERGY: 110040 488.2946 1503.3953 1725.9642 74.8796 -230397.4086 21842.0168 97.9759 0.0000 27444.8991 -177219.9831 238.0164 -204664.8821 -177142.9785 238.3211 -110.7583 -72.6606 540357.8635 6.8908 6.8189 PRESSURE: 110080 -47.1175 42.4814 -4.75456 -26.4378 -136.028 -40.0569 -118.363 -21.0547 -140.221 GPRESSURE: 110080 -40.8707 59.7208 -52.5085 -4.8457 -64.9681 -8.58487 -128.202 -35.9855 -98.5693 PRESSAVG: 110080 52.3977 28.9335 132.86 -31.9615 -136.784 -67.8888 50.4368 -42.0053 30.5679 GPRESSAVG: 110080 53.3801 28.6951 133.395 -37.0406 -136.93 -65.901 56.3821 -41.376 29.3728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110080 CPU: 289.476, 0.0025464/step Wall: 289.476, 0.0025464/step, 0.000226346 hours remaining, 210.242188 MB of memory in use. ENERGY: 110080 495.7138 1484.2272 1730.4473 76.4000 -230199.6406 21780.2238 94.4428 0.0000 27342.2853 -177195.9004 237.1265 -204538.1857 -177119.9310 238.0487 -107.7888 -68.1360 540832.7537 -17.9394 -18.0589 PRESSURE: 110120 -45.5489 -18.2167 43.0843 -24.6131 -199.242 -212.749 -13.2141 -177.771 -8.41532 GPRESSURE: 110120 -6.72072 91.3568 1.86134 -80.5759 -209.993 -265.181 35.9071 -129.1 60.0002 PRESSAVG: 110120 -117.018 16.9364 4.69357 -26.2095 -40.5202 -0.662015 -89.0385 23.9422 118.791 GPRESSAVG: 110120 -120.83 35.5222 11.9262 -34.4376 -40.5953 -0.101675 -83.4433 26.5499 122.08 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110120 CPU: 289.578, 0.00255293/step Wall: 289.578, 0.00255293/step, 0.000198561 hours remaining, 210.242188 MB of memory in use. ENERGY: 110120 532.3011 1475.3371 1735.2914 76.7896 -230606.8474 21953.0949 92.2267 0.0000 27633.6761 -177108.1304 239.6536 -204741.8065 -177038.0406 239.2035 -84.4022 -52.2377 539603.6167 -12.9159 -13.1152 PRESSURE: 110160 -30.1945 81.2078 -102.616 107.43 -119.407 61.0088 -35.3987 115.617 176.435 GPRESSURE: 110160 2.12991 31.0244 -110.73 37.145 -71.3324 84.3955 -66.9902 87.5244 201.902 PRESSAVG: 110160 81.1604 28.2433 -22.4027 49.2406 -40.4486 -108.175 -18.0793 -61.9849 31.1649 GPRESSAVG: 110160 79.1332 9.86885 -29.7646 58.973 -35.0267 -108.829 -17.5136 -63.708 28.3561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110160 CPU: 289.68, 0.00255436/step Wall: 289.68, 0.00255436/step, 0.00017029 hours remaining, 210.242188 MB of memory in use. ENERGY: 110160 483.0042 1476.1667 1749.7633 86.6852 -230592.7853 21987.2944 105.0496 0.0000 27588.8013 -177116.0206 239.2644 -204704.8219 -177034.1835 239.1724 8.9444 44.2331 539833.2148 23.9589 24.1542 PRESSURE: 110200 22.2179 96.8291 -110.114 120.214 -1.86251 -319.709 -9.97318 -307.585 21.4541 GPRESSURE: 110200 44.807 103.333 -78.8425 178.878 76.6538 -290.458 50.7709 -275.549 19.6026 PRESSAVG: 110200 -105.799 149.489 -42.1763 188.921 -12.6869 -63.8361 45.4714 -26.612 35.7417 GPRESSAVG: 110200 -99.6797 148.874 -38.113 188.133 -16.8681 -59.6585 37.9269 -31.1132 33.9787 TIMING: 110200 CPU: 289.782, 0.00255001/step Wall: 289.782, 0.00255001/step, 0.000141667 hours remaining, 210.242188 MB of memory in use. ENERGY: 110200 486.6435 1487.2316 1717.7904 71.9974 -230951.1508 22257.3887 97.8203 0.0000 27687.4252 -177144.8537 240.1197 -204832.2789 -177061.7024 238.6846 13.9365 47.0211 540051.4696 -27.5813 -27.5231 PRESSURE: 110240 -349.368 -30.7683 120.705 27.0632 -269.84 43.1378 235.305 43.1132 100.784 GPRESSURE: 110240 -354.493 -85.2716 170.309 -10.5084 -218.408 48.1003 259.193 58.8829 160.182 PRESSAVG: 110240 -30.6035 -15.8598 -56.5632 17.5108 -89.1679 -26.3095 64.9402 -27.4374 29.5988 GPRESSAVG: 110240 -33.2072 -8.67912 -51.4132 11.7565 -89.0964 -34.1394 67.9799 -22.4361 31.6326 TIMING: 110240 CPU: 289.885, 0.00256398/step Wall: 289.885, 0.00256398/step, 0.000113955 hours remaining, 210.242188 MB of memory in use. ENERGY: 110240 483.3393 1486.6774 1731.1462 81.4832 -230391.8384 21831.6451 95.6821 0.0000 27611.4185 -177070.4467 239.4605 -204681.8652 -176990.3127 238.8019 -172.8080 -137.5727 540572.3877 -30.0575 -30.2237 PRESSURE: 110280 47.8465 -124.191 7.41789 4.9577 44.3561 15.9426 -6.12097 37.3174 257.675 GPRESSURE: 110280 87.0794 -129.963 -25.0964 74.768 58.0248 -24.9786 16.9911 24.611 309.938 PRESSAVG: 110280 -163.597 -54.5588 -9.14982 34.7656 -27.4466 44.8856 27.6453 55.4563 224.866 GPRESSAVG: 110280 -164.802 -63.385 -18.535 40.1421 -26.7342 49.2495 41.5104 49.8851 224.995 TIMING: 110280 CPU: 289.988, 0.00257698/step Wall: 289.988, 0.00257698/step, 8.58994e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 110280 492.6761 1443.6574 1722.6222 83.2410 -230815.2497 22340.8513 91.5865 0.0000 27599.2069 -177041.4084 239.3546 -204640.6153 -176965.5338 238.7960 116.6258 151.6808 538960.9358 11.2742 11.1529 PRESSURE: 110320 17.1678 -23.027 -95.3117 100.612 123.596 61.1027 -114.396 79.7952 85.1934 GPRESSURE: 110320 98.7826 -24.605 -100.656 94.0762 107.01 60.6017 -68.5532 63.3672 128.708 PRESSAVG: 110320 -31.4416 -39.4041 -30.4891 93.3968 -49.4312 64.1961 -50.137 94.2032 124.364 GPRESSAVG: 110320 -29.5158 -38.2913 -32.7066 92.1975 -55.0019 64.625 -54.197 100.24 127.192 TIMING: 110320 CPU: 290.091, 0.00256867/step Wall: 290.091, 0.00256867/step, 5.70815e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 110320 493.1067 1499.1194 1748.5692 74.6030 -230524.5669 22002.0756 90.0914 0.0000 27598.3019 -177018.6997 239.3468 -204617.0016 -176944.4416 239.3658 75.3190 111.5001 539540.9055 14.4971 14.2247 PRESSURE: 110360 43.2124 -62.6439 -89.3625 35.1406 -183.81 58.2641 -82.2868 58.4763 -111.006 GPRESSURE: 110360 45.6864 -100.084 -161.903 36.347 -132.369 57.2827 -55.0002 2.37052 -54.8931 PRESSAVG: 110360 1.42385 -13.0992 -73.2934 98.9348 -80.7605 71.0091 -80.2089 79.6252 53.1298 GPRESSAVG: 110360 -0.766257 -11.9238 -70.0144 105.065 -79.8476 69.5222 -87.6375 73.8022 54.8817 TIMING: 110360 CPU: 290.193, 0.00255397/step Wall: 290.193, 0.00255398/step, 2.83775e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 110360 496.5389 1474.9927 1744.7614 75.7375 -230125.7205 21686.3804 94.7726 0.0000 27467.5020 -177085.0351 238.2124 -204552.5371 -177006.9574 239.0909 -83.8677 -47.1919 539081.7530 -8.7356 -8.5774 PRESSURE: 110400 -187.218 -95.0346 -5.78695 -1.78716 -108.103 47.0064 56.3301 66.1435 -59.8891 GPRESSURE: 110400 -146.128 -81.3986 -22.2613 -20.5202 -78.7068 51.6195 114.717 21.4801 -27.7876 PRESSAVG: 110400 87.2085 -131.939 -32.2602 -42.9082 -145.646 49.7855 -6.38156 57.7942 87.7393 GPRESSAVG: 110400 87.992 -140.834 -30.3944 -38.3098 -143.058 52.1676 -4.07297 67.7886 86.1738 TIMING: 110400 CPU: 290.295, 0.00255018/step Wall: 290.295, 0.00255018/step, 0 hours remaining, 210.242188 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: 110400 508.0078 1511.7093 1718.7923 80.7771 -230411.2292 21920.9783 92.7352 0.0000 27505.2219 -177073.0074 238.5395 -204578.2293 -176985.9398 238.8888 -118.4032 -84.2076 538653.2781 9.7672 10.3693 TCL: Setting parameter langevintemp to 243 TCL: Setting parameter langevinpistontemp to 243 TCL: Running for 600 steps PRESSURE: 110400 -188.768 -92.9313 -3.99783 0.316098 -106.649 47.1761 58.1191 66.3131 -56.127 GPRESSURE: 110400 -146.119 -80.1444 -21.7432 -19.266 -78.1245 51.1191 115.235 20.9796 -26.4896 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110400 508.0078 1511.7093 1718.7923 80.7771 -230411.2289 21920.9784 92.7352 0.0000 27504.3971 -177073.8319 238.5324 -204578.2289 -176996.1479 238.5324 -117.1813 -83.5776 538653.2781 -117.1813 -83.5776 PRESSURE: 110440 -202.01 214.298 -106.948 298.216 -343.898 -154.455 -27.596 -125.967 -134.587 GPRESSURE: 110440 -178.405 169.965 -133.373 318.483 -342.951 -126.401 -50.082 -138.089 -58.346 PRESSAVG: 110440 -41.2732 -79.4082 -57.5214 9.94173 -44.1528 9.15648 10.3842 36.7522 121.321 GPRESSAVG: 110440 -45.2781 -72.7701 -61.4173 -1.61981 -40.0669 -3.6646 0.584649 35.0174 121.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110440 CPU: 290.402, 0.0025427/step Wall: 290.402, 0.00254271/step, 0.000395532 hours remaining, 210.242188 MB of memory in use. ENERGY: 110440 499.0793 1461.7567 1752.2200 79.6584 -230146.9084 21684.3691 100.1145 0.0000 27598.7037 -176971.0067 239.3503 -204569.7104 -176894.5766 238.8922 -226.8316 -193.2339 539209.5065 11.9652 12.0217 PRESSURE: 110480 4.70722 -37.0514 39.3597 9.11477 23.6491 -131.755 133.306 -56.6896 79.0935 GPRESSURE: 110480 68.7071 44.8577 25.4475 13.2657 28.8454 39.6974 180.5 -108.751 117.952 PRESSAVG: 110480 53.0107 -1.19154 23.8467 59.9937 -42.6888 -76.025 117.192 -19.0205 83.6291 GPRESSAVG: 110480 61.0106 9.50015 29.6353 51.6893 -46.5032 -67.3623 121.564 -18.5134 79.2206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110480 CPU: 290.505, 0.00255632/step Wall: 290.505, 0.00255632/step, 0.000369246 hours remaining, 210.242188 MB of memory in use. ENERGY: 110480 488.4009 1506.3278 1715.5961 74.7362 -230275.7680 21944.2128 96.1458 0.0000 27483.9698 -176966.3787 238.3552 -204450.3485 -176891.0999 239.6935 35.8166 71.8347 539100.1002 31.3170 31.2427 PRESSURE: 110520 75.5377 112.039 11.5544 191.207 -270.296 69.4265 76.3002 98.4371 31.5119 GPRESSURE: 110520 114.629 42.578 -34.4058 190.237 -230.015 91.8573 57.8528 101.505 43.71 PRESSAVG: 110520 -4.81097 14.7159 13.987 77.0158 50.2042 -74.5214 88.2291 -15.211 13.8621 GPRESSAVG: 110520 -9.91132 4.85002 8.2798 82.7356 51.732 -81.3645 87.3124 -18.8977 17.4041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110520 CPU: 290.607, 0.0025653/step Wall: 290.607, 0.0025653/step, 0.00034204 hours remaining, 210.242188 MB of memory in use. ENERGY: 110520 489.0571 1516.3105 1738.0894 83.3137 -230352.6771 21831.5706 86.4376 0.0000 27692.8765 -176915.0217 240.1670 -204607.8982 -176836.1067 239.4370 -54.4155 -23.8920 539201.9950 19.7518 19.7416 PRESSURE: 110560 179.061 -78.0111 -11.1892 -16.2197 95.2132 -80.3474 4.91555 -109.104 118.049 GPRESSURE: 110560 192.065 -96.2686 -27.399 -7.00383 134.993 -34.6978 64.8484 -60.3421 159.107 PRESSAVG: 110560 56.2718 -75.7469 48.5871 1.34548 -89.1731 -29.6261 89.8509 -34.0415 5.01548 GPRESSAVG: 110560 54.3538 -72.9119 44.045 3.85313 -84.4063 -31.0776 96.3691 -23.094 3.78517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110560 CPU: 290.709, 0.00255602/step Wall: 290.709, 0.00255602/step, 0.000312402 hours remaining, 210.242188 MB of memory in use. ENERGY: 110560 502.9765 1538.6088 1736.4155 88.2634 -230468.4744 22121.0069 90.2648 0.0000 27517.9762 -176872.9623 238.6502 -204390.9385 -176795.5059 239.3146 130.7742 162.0550 539705.0455 -9.2953 -8.7558 PRESSURE: 110600 74.4798 55.643 69.4911 35.7076 -217.535 25.223 9.46606 -24.3218 132.279 GPRESSURE: 110600 77.0426 -14.0125 3.528 103.727 -170.017 19.7277 82.6734 20.5173 173.51 PRESSAVG: 110600 58.4608 -33.7549 -12.6398 -11.4706 -24.4405 77.9774 -41.2201 33.4127 12.7554 GPRESSAVG: 110600 59.5756 -35.0375 -8.1388 -13.2396 -28.8506 83.8472 -41.7389 38.5324 14.7279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110600 CPU: 290.812, 0.00257077/step Wall: 290.812, 0.00257078/step, 0.000285642 hours remaining, 210.242188 MB of memory in use. ENERGY: 110600 487.1524 1481.0740 1751.2003 87.3548 -230396.4777 21944.6703 91.1093 0.0000 27659.7524 -176894.1641 239.8797 -204553.9166 -176811.0009 239.1307 -3.5923 26.8455 540069.9952 15.5919 15.1510 PRESSURE: 110640 79.3482 -0.73172 114.062 -77.9492 -143.657 79.6528 59.8441 18.9596 120.939 GPRESSURE: 110640 136.645 54.1214 46.7359 -109.901 -95.184 94.1033 41.4217 -26.3825 118.685 PRESSAVG: 110640 120.635 -3.29335 34.0971 -54.0717 -134.898 26.5892 -11.2866 -28.6857 66.7729 GPRESSAVG: 110640 123.401 -2.92139 35.757 -58.6123 -133.264 20.5217 -12.0436 -24.6334 62.8846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110640 CPU: 290.914, 0.00255559/step Wall: 290.914, 0.00255559/step, 0.000255559 hours remaining, 210.242188 MB of memory in use. ENERGY: 110640 490.9762 1491.2391 1745.1270 87.0120 -230392.5024 21991.9866 90.4313 0.0000 27602.6288 -176893.1013 239.3843 -204495.7301 -176812.5018 239.1934 18.8768 53.3819 539737.3758 17.5033 17.6740 PRESSURE: 110680 -164.671 188.672 7.17955 78.6585 -96.7144 -58.5061 -14.3582 -124.21 25.0114 GPRESSURE: 110680 -65.8895 253.37 -50.9101 6.11921 -77.4126 -4.86281 -17.2161 -176.501 10.2452 PRESSAVG: 110680 9.86592 0.596402 4.91764 -94.8318 4.71908 56.397 -42.3532 -0.70457 121.149 GPRESSAVG: 110680 9.54909 -3.83009 9.73869 -87.5893 0.254445 60.37 -47.0117 -11.6859 125.563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110680 CPU: 291.017, 0.00256187/step Wall: 291.017, 0.00256187/step, 0.000227722 hours remaining, 210.242188 MB of memory in use. ENERGY: 110680 482.8480 1484.0268 1745.1336 78.9830 -230268.7425 21822.4565 88.6193 0.0000 27642.3819 -176924.2933 239.7291 -204566.6752 -176843.9623 239.2656 -78.7914 -44.3523 539543.0595 45.2448 45.1223 PRESSURE: 110720 -268.661 89.5106 18.9054 1.59926 -373.09 102.027 72.9854 108.452 -74.2893 GPRESSURE: 110720 -260.158 117.813 24.6729 17.2972 -329.552 85.1588 76.0014 205.489 -20.8605 PRESSAVG: 110720 -152.811 75.4985 -21.1536 -29.8235 -40.242 22.9064 6.71513 -11.3203 96.4425 GPRESSAVG: 110720 -152.776 86.5027 -23.7032 -39.0803 -39.506 21.0041 7.52236 -17.2846 94.9363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110720 CPU: 291.119, 0.0025532/step Wall: 291.119, 0.0025532/step, 0.000198582 hours remaining, 210.242188 MB of memory in use. ENERGY: 110720 511.3066 1507.3330 1744.0285 79.2077 -230033.3894 21600.6167 96.8233 0.0000 27677.0511 -176817.0225 240.0297 -204494.0735 -176739.3737 240.0411 -238.6801 -203.5237 539206.4777 -32.2037 -32.4485 PRESSURE: 110760 39.5566 37.9913 -74.6009 -6.78716 -27.7736 -63.0776 -21.9615 -14.3109 67.958 GPRESSURE: 110760 117.251 51.2269 -109.976 7.10327 -14.1049 -93.1638 10.5556 -6.20943 73.2716 PRESSAVG: 110760 15.9616 3.57237 -57.3142 -67.1586 7.65931 38.876 -6.80292 58.7244 24.7758 GPRESSAVG: 110760 17.0612 3.56828 -54.1477 -60.6297 3.47328 42.7024 -13.8536 64.5328 26.2894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110760 CPU: 291.221, 0.00254542/step Wall: 291.221, 0.00254542/step, 0.000169695 hours remaining, 210.242188 MB of memory in use. ENERGY: 110760 518.6615 1517.4648 1731.0889 83.9785 -230397.1388 22007.2533 111.6804 0.0000 27624.2784 -176802.7331 239.5721 -204427.0115 -176724.1969 239.8844 26.5803 58.8058 538999.4409 16.1322 15.6080 PRESSURE: 110800 -200.642 109.702 5.57079 118.028 -75.1662 -133.612 111.982 -38.9276 -215.92 GPRESSURE: 110800 -225.753 79.7387 -7.35026 63.9138 54.7678 -135.231 136.899 -7.70847 -214.198 PRESSAVG: 110800 -112.654 1.52833 -79.6479 -24.392 -69.6125 -34.0269 -2.80752 41.253 172.425 GPRESSAVG: 110800 -119.349 -3.69598 -86.0765 -24.2327 -66.6745 -27.9098 5.84857 31.5735 176.945 TIMING: 110800 CPU: 291.323, 0.00254938/step Wall: 291.323, 0.00254938/step, 0.000141632 hours remaining, 210.242188 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: 110800 500.9040 1515.0618 1725.6291 84.4971 -230049.0287 21744.4423 111.9629 0.0000 27501.7945 -176864.7370 238.5098 -204366.5315 -176786.8680 239.5496 -163.9093 -128.3944 539960.9178 -3.2806 -3.0262 PRESSURE: 110840 31.0937 -12.6969 -29.562 73.5105 -169.569 -212.941 48.7681 -146.147 217.595 GPRESSURE: 110840 63.3923 -69.62 -7.04078 153.79 -169.531 -321.031 33.3466 -51.582 273.764 PRESSAVG: 110840 50.155 -13.555 -50.0809 44.1982 -52.972 -128.809 56.1509 -45.4394 70.1446 GPRESSAVG: 110840 53.7707 -6.02669 -48.0421 31.4417 -53.9384 -137.142 54.8395 -41.3784 67.8646 TIMING: 110840 CPU: 291.425, 0.00254822/step Wall: 291.425, 0.00254822/step, 0.000113254 hours remaining, 210.242188 MB of memory in use. ENERGY: 110840 487.9924 1489.3293 1737.6197 74.1529 -230149.1987 21910.1953 96.2187 0.0000 27521.6690 -176832.0214 238.6822 -204353.6903 -176755.8572 239.4286 26.3732 55.8752 539606.5425 22.4425 22.5656 PRESSURE: 110880 7.83347 46.451 75.7096 104.004 -202.104 -48.0668 149.537 -2.26424 -5.66368 GPRESSURE: 110880 -37.4385 50.5335 22.2838 89.5294 -112.749 -59.1221 114.488 -16.8751 58.7838 PRESSAVG: 110880 119.738 59.3808 -14.4103 142.43 -116.657 -77.5428 59.7791 -22.9828 52.8926 GPRESSAVG: 110880 115.57 55.3571 -18.8811 160.709 -111.354 -82.451 61.2746 -14.38 53.6165 TIMING: 110880 CPU: 291.528, 0.00257432/step Wall: 291.528, 0.00257432/step, 8.58106e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 110880 519.9297 1452.9123 1749.7636 71.8199 -230102.8798 21820.9882 94.8989 0.0000 27671.7744 -176720.7927 239.9840 -204392.5671 -176643.9246 239.6236 -66.6448 -30.4680 539648.6253 18.6581 19.2774 PRESSURE: 110920 -46.8963 -76.1378 -14.8599 30.2045 44.0053 -46.1543 87.0969 -47.9807 148.546 GPRESSURE: 110920 -32.5017 -20.0708 -28.4093 -22.9562 77.3518 15.8693 89.3833 -38.014 200.656 PRESSAVG: 110920 -53.4099 -63.9221 39.9391 16.6684 -48.3654 36.1267 135.797 59.6278 183.325 GPRESSAVG: 110920 -48.3318 -62.4915 43.3395 2.08373 -48.7173 50.1443 135.686 49.8854 177.295 TIMING: 110920 CPU: 291.63, 0.00254883/step Wall: 291.63, 0.00254883/step, 5.66406e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 110920 520.3068 1492.4770 1729.6097 82.4909 -230229.9713 21945.4570 96.5449 0.0000 27650.0295 -176713.0554 239.7954 -204363.0849 -176633.4080 240.3574 48.5515 81.8353 539619.4464 27.1831 26.7486 PRESSURE: 110960 28.999 37.73 -25.0247 120.762 -202.651 63.879 20.577 60.6327 37.98 GPRESSURE: 110960 69.1405 -32.233 -91.7382 142.69 -104.071 97.495 68.4727 51.6236 -0.296934 PRESSAVG: 110960 -11.6443 -34.9298 -9.71553 53.8878 -31.5618 -14.7237 58.4476 -17.3514 -35.7891 GPRESSAVG: 110960 -8.0387 -41.3154 -18.2513 63.6756 -32.2998 -17.1338 63.6223 -12.1938 -37.63 TIMING: 110960 CPU: 291.732, 0.00255946/step Wall: 291.732, 0.00255946/step, 2.84384e-05 hours remaining, 210.242188 MB of memory in use. ENERGY: 110960 506.4180 1520.9513 1725.3780 89.9739 -229820.0883 21684.8722 95.8546 0.0000 27524.1231 -176672.5173 238.7035 -204196.6404 -176593.3763 239.6320 -45.2239 -11.7424 539524.1742 -26.3317 -25.9895 PRESSURE: 111000 69.1225 180.194 -21.8033 203.059 23.4122 54.6015 5.02042 16.5412 116.892 GPRESSURE: 111000 139.094 157.023 -16.4871 228.666 49.993 -28.2072 54.0569 44.2096 121.63 PRESSAVG: 111000 108.838 97.0195 -48.866 151.972 -127.076 18.7588 -6.48081 -4.66895 44.3768 GPRESSAVG: 111000 104.529 91.6029 -39.9526 153.991 -125.171 17.6167 -14.8834 -5.72179 46.8217 TIMING: 111000 CPU: 291.835, 0.0025823/step Wall: 291.835, 0.0025823/step, 0 hours remaining, 210.242188 MB of memory in use. ENERGY: 111000 517.0254 1532.5079 1729.2603 75.9019 -230267.2976 22037.9748 93.5173 0.0000 27687.5619 -176593.5481 240.1209 -204281.1101 -176520.9673 239.6048 69.8090 103.5723 538611.9572 8.7130 8.7267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 244 TCL: Setting parameter langevinpistontemp to 244 TCL: Running for 600 steps PRESSURE: 111000 62.7417 180.421 -20.5036 203.286 24.8458 56.0256 6.32026 17.9654 121.747 GPRESSURE: 111000 137.989 157.463 -16.4849 229.106 50.2935 -27.6773 54.0592 44.7396 121.766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 111000 517.0254 1532.5079 1729.2603 75.9019 -230267.2985 22037.9748 93.5173 0.0000 27686.7396 -176594.3714 240.1138 -204281.1110 -176518.7742 240.1138 69.7782 103.3496 538611.9572 69.7782 103.3496 PRESSURE: 111040 -77.1476 119.031 259.013 130.576 -266.2 28.441 292.52 -12.3681 -42.1354 GPRESSURE: 111040 -71.2874 126.589 251.776 89.0795 -187.121 41.9394 306.725 -73.5676 -24.0172 PRESSAVG: 111040 104.87 104.991 -104.951 119.588 -49.4738 70.9698 -83.7637 34.2231 -11.6847 GPRESSAVG: 111040 106.946 108.079 -106.219 115.781 -48.5591 74.2024 -86.0858 36.9528 -13.7409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111040 CPU: 292.009, 0.00257731/step Wall: 292.009, 0.00257732/step, 0.000400916 hours remaining, 210.367188 MB of memory in use. ENERGY: 111040 526.0892 1476.0508 1734.9918 70.3708 -230095.0208 21764.2890 103.3501 0.0000 27824.6848 -176595.1943 241.3101 -204419.8791 -176516.3761 240.1848 -128.4943 -94.1418 539645.8754 14.5704 14.8822 PRESSURE: 111080 -107.399 100.664 18.9605 93.5662 6.70375 -184.104 94.2791 -208.725 -235.918 GPRESSURE: 111080 -57.3499 111.004 -46.6718 41.8874 55.4274 -209.881 98.4786 -217.693 -238.016 PRESSAVG: 111080 49.1282 53.371 170.656 64.6514 -54.5666 -41.8892 232.35 -73.6971 -76.8069 GPRESSAVG: 111080 50.0251 51.9087 169.689 62.022 -63.8195 -52.1073 234.585 -72.4676 -68.7539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111080 CPU: 292.111, 0.00254264/step Wall: 292.111, 0.00254264/step, 0.00036727 hours remaining, 210.367188 MB of memory in use. ENERGY: 111080 531.7743 1514.3398 1735.6957 78.5610 -230133.6503 21811.7139 103.7289 0.0000 27910.9298 -176446.9069 242.0581 -204357.8367 -176370.0624 241.5004 -112.2045 -79.9796 539879.0879 -27.4151 -27.5161 PRESSURE: 111120 74.7274 64.4745 27.2616 70.2487 -47.1255 -2.27394 134.512 -30.324 26.8283 GPRESSURE: 111120 87.5614 142.138 2.84869 67.3265 2.41289 -100.63 129.669 64.3309 61.7286 PRESSAVG: 111120 138.141 145.652 50.1368 153.474 16.0635 24.4547 137.092 -4.85787 -114.823 GPRESSAVG: 111120 137.978 155.715 46.7834 154.039 20.1134 23.3492 143.652 -6.83103 -118.204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111120 CPU: 292.213, 0.00255059/step Wall: 292.213, 0.00255059/step, 0.000340078 hours remaining, 210.367188 MB of memory in use. ENERGY: 111120 486.1704 1559.4884 1717.9454 78.5058 -229766.4402 21671.8226 99.1050 0.0000 27718.7114 -176434.6911 240.3910 -204153.4026 -176350.9938 240.8523 18.1434 50.5676 540176.7904 13.1270 13.2961 PRESSURE: 111160 -156.336 145.21 38.2117 182.743 -68.9143 7.58861 148.846 4.74846 -171.299 GPRESSURE: 111160 -111.891 192.223 72.2938 169.684 -17.7638 -18.4123 130.812 34.8177 -152.265 PRESSAVG: 111160 87.6988 157.085 40.9725 159.117 7.44325 -24.6952 153.356 -35.5056 -99.6433 GPRESSAVG: 111160 85.1341 162.037 48.856 154.431 4.86967 -20.4871 145.655 -30.617 -95.4146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111160 CPU: 292.315, 0.00255854/step Wall: 292.315, 0.00255854/step, 0.00031271 hours remaining, 210.367188 MB of memory in use. ENERGY: 111160 520.5958 1512.6618 1731.6000 74.3352 -229668.6075 21561.2598 92.0876 0.0000 27727.7949 -176448.2724 240.4698 -204176.0673 -176362.7566 240.4292 -132.1831 -93.9734 540047.5878 -1.5004 -1.8036 PRESSURE: 111200 216.605 151.638 -95.0356 222.167 -31.9875 -158.549 -143.946 -155.018 56.8125 GPRESSURE: 111200 241.477 180.511 -80.8614 225.372 0.0480217 -166.723 -144.677 -146.587 101.211 PRESSAVG: 111200 59.5017 18.5375 -3.48418 60.5497 -106.293 32.0228 40.3799 28.9378 93.2885 GPRESSAVG: 111200 55.6164 14.4136 -10.9506 65.5634 -100.432 34.9561 51.4121 22.5191 92.0226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111200 CPU: 292.418, 0.00257766/step Wall: 292.418, 0.00257767/step, 0.000286407 hours remaining, 210.367188 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: 111200 491.9885 1537.2915 1729.1552 76.5641 -229996.9903 21978.9144 98.6658 0.0000 27577.3206 -176507.0902 239.1648 -204084.4109 -176428.7486 240.0426 80.4766 114.2452 539159.3192 15.4991 15.7357 PRESSURE: 111240 -101.313 34.4173 36.9442 144.256 -421.296 -115.496 -163.055 -87.1739 -47.9348 GPRESSURE: 111240 -83.2182 29.0764 22.9723 179.315 -374.244 -170.527 -189.747 -19.9591 -8.6672 PRESSAVG: 111240 97.7069 87.2262 -43.8817 196.531 -186.456 -130.244 -186.769 -117.061 106.292 GPRESSAVG: 111240 102.367 82.0941 -38.9678 198.557 -186.505 -135.466 -195.932 -114.64 102.689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111240 CPU: 292.521, 0.00255856/step Wall: 292.521, 0.00255856/step, 0.000255856 hours remaining, 210.367188 MB of memory in use. ENERGY: 111240 517.6860 1494.9820 1747.5244 77.7634 -229905.2420 21737.6580 101.3574 0.0000 27676.1025 -176552.1685 240.0215 -204228.2710 -176468.9240 240.2423 -190.1813 -155.3765 539676.4927 5.8476 6.1837 PRESSURE: 111280 11.7861 102.748 -141.418 225.675 126.643 85.8974 -354.94 168.099 -17.5459 GPRESSURE: 111280 65.7397 44.1637 -87.734 262.319 146.628 105.816 -401.766 166.859 22.3371 PRESSAVG: 111280 15.8113 12.579 -113.619 125.241 -102.713 -114.592 -319.71 -57.6483 13.3213 GPRESSAVG: 111280 14.3961 12.4362 -98.9175 125.15 -106.495 -112.949 -325.393 -53.2531 17.3626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111280 CPU: 292.623, 0.00255971/step Wall: 292.623, 0.00255971/step, 0.00022753 hours remaining, 210.367188 MB of memory in use. ENERGY: 111280 530.5750 1460.8664 1735.6840 77.8001 -230150.6136 22007.5729 97.9863 0.0000 27722.4908 -176517.6381 240.4238 -204240.1289 -176441.9033 239.4430 40.2944 78.2350 538666.5983 -24.5267 -24.9122 PRESSURE: 111320 -148.718 -104.958 -160.793 -12.2615 27.8691 -104.165 -315.215 18.835 -153.173 GPRESSURE: 111320 -95.0542 -89.8177 -178.268 4.79594 63.5479 -63.7497 -253.027 57.0557 -136.695 PRESSAVG: 111320 -85.6384 -12.3228 -17.5299 92.3009 31.8865 -61.4469 -203.344 46.3923 38.0516 GPRESSAVG: 111320 -78.9511 -7.58428 -27.0704 84.7564 32.4665 -61.6923 -202.04 38.6322 32.4823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111320 CPU: 292.726, 0.00257495/step Wall: 292.726, 0.00257495/step, 0.000200274 hours remaining, 210.367188 MB of memory in use. ENERGY: 111320 535.5726 1523.0723 1709.1476 74.0526 -229836.7993 21793.7822 100.9034 0.0000 27515.7048 -176584.5638 238.6305 -204100.2686 -176502.6135 239.8434 -91.3405 -56.0671 538824.3962 -5.2334 -4.6674 PRESSURE: 111360 164.378 35.7353 9.40644 126.868 75.6014 -126.143 -31.9625 -45.9448 184.4 GPRESSURE: 111360 186.54 7.49951 2.04383 141.391 107.215 -134.642 -5.08295 6.25396 223.915 PRESSAVG: 111360 -89.1955 -82.6179 21.1988 9.28212 77.48 -48.9569 -69.3784 57.8517 11.7845 GPRESSAVG: 111360 -86.9417 -92.1246 25.4381 21.3733 78.4471 -51.1103 -71.7427 67.7894 8.44904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111360 CPU: 292.829, 0.00256898/step Wall: 292.829, 0.00256898/step, 0.000171265 hours remaining, 210.367188 MB of memory in use. ENERGY: 111360 504.4785 1552.8419 1730.1281 81.3642 -230291.4992 22143.1761 99.3917 0.0000 27597.1999 -176582.9187 239.3372 -204180.1186 -176503.4143 239.8333 141.4599 172.5569 538038.9745 0.0230 -0.0152 PRESSURE: 111400 -235.491 128.529 -145.196 192.057 -286.156 -139.284 -49.3834 -94.1288 -1.13901 GPRESSURE: 111400 -211.762 196.071 29.592 145.114 -195.181 -144.404 -60.2936 -115.611 -10.9849 PRESSAVG: 111400 -65.0896 99.6463 -77.9911 178.863 -23.2616 -127.713 -58.9103 -75.6909 -22.0952 GPRESSAVG: 111400 -67.0853 100.872 -86.3487 172.619 -26.2187 -133.367 -50.1744 -83.2951 -16.0747 TIMING: 111400 CPU: 292.931, 0.00255722/step Wall: 292.931, 0.00255722/step, 0.000142068 hours remaining, 210.367188 MB of memory in use. ENERGY: 111400 517.6026 1496.8471 1711.8112 83.5230 -229774.6581 21653.1432 102.1662 0.0000 27613.8926 -176595.6722 239.4820 -204209.5648 -176512.1763 239.4857 -174.2621 -139.3093 539634.7905 -36.8155 -36.4596 PRESSURE: 111440 -182.207 96.9057 -57.5553 108.719 73.3392 9.6953 166.777 -0.912617 29.2988 GPRESSURE: 111440 -133.319 146.837 21.5092 117.841 155.337 35.822 100.613 -32.2816 8.83242 PRESSAVG: 111440 -13.9834 82.1413 -33.8626 107.642 -154.308 -77.6753 146.281 -61.7939 86.8311 GPRESSAVG: 111440 -15.6884 84.7516 -35.6407 104.379 -149.231 -69.207 144.768 -63.9049 83.5428 TIMING: 111440 CPU: 293.034, 0.00257219/step Wall: 293.034, 0.00257219/step, 0.000114319 hours remaining, 210.367188 MB of memory in use. ENERGY: 111440 491.2381 1509.4661 1742.7544 82.7742 -230047.6221 21866.4832 97.4845 0.0000 27673.7830 -176583.6386 240.0014 -204257.4216 -176505.2116 239.5744 -26.5229 10.2835 539634.7274 -27.1534 -27.1254 PRESSURE: 111480 66.1752 -27.8234 120.629 12.6889 18.0674 -159.439 366.322 -186.116 -51.1986 GPRESSURE: 111480 115.371 48.0693 48.9137 -4.7786 28.5386 -176.799 335.146 -209.125 -9.28796 PRESSAVG: 111480 -63.7045 28.6284 -41.7758 68.87 58.7655 30.047 194.193 11.5688 -33.0818 GPRESSAVG: 111480 -67.1164 32.2065 -49.7129 77.3538 55.9155 25.8001 199.79 18.8311 -26.1259 TIMING: 111480 CPU: 293.137, 0.00257315/step Wall: 293.137, 0.00257315/step, 8.57716e-05 hours remaining, 210.367188 MB of memory in use. ENERGY: 111480 495.6821 1501.7501 1714.5963 81.0647 -229957.2936 21861.8836 91.8096 0.0000 27596.2783 -176614.2289 239.3292 -204210.5072 -176536.8597 239.6580 11.0147 44.8738 540113.9145 -12.6736 -12.4423 PRESSURE: 111520 -2.53331 -77.2872 -26.4751 -80.0062 -27.5481 49.3818 142.656 5.60371 -13.2284 GPRESSURE: 111520 32.439 -84.8226 -66.5089 -81.5876 16.7542 117.587 166.137 -11.1142 21.6298 PRESSAVG: 111520 -38.0108 -30.0802 39.0241 -21.6786 5.6449 -47.451 250.014 -88.7207 55.7618 GPRESSAVG: 111520 -34.5197 -35.8654 41.1665 -29.2114 5.84412 -42.3189 250.553 -97.0098 53.1031 TIMING: 111520 CPU: 293.24, 0.00256361/step Wall: 293.24, 0.00256361/step, 5.69691e-05 hours remaining, 210.367188 MB of memory in use. ENERGY: 111520 497.2026 1456.1371 1724.2062 80.3544 -230000.4656 21836.3226 96.9121 0.0000 27761.6529 -176547.6778 240.7635 -204309.3307 -176468.7164 240.7323 -14.4366 23.6077 539301.1982 7.7986 8.1425 PRESSURE: 111560 -88.2522 68.0949 -34.0537 49.5379 -215.963 134.643 75.4579 138.219 -94.2022 GPRESSURE: 111560 -27.192 45.3309 -83.7264 23.3181 -197.544 109.21 141.422 166.306 -66.994 PRESSAVG: 111560 -51.2192 61.5276 -16.704 43.6918 50.3351 41.5084 120.64 23.5035 -24.9853 GPRESSAVG: 111560 -48.2648 67.9412 -14.0425 48.4048 50.9821 48.9945 121.568 19.6944 -27.5195 TIMING: 111560 CPU: 293.342, 0.00255804/step Wall: 293.342, 0.00255804/step, 2.84227e-05 hours remaining, 210.367188 MB of memory in use. ENERGY: 111560 495.5356 1483.5267 1737.9909 83.6325 -229906.6209 21803.5653 93.7248 0.0000 27742.1989 -176466.4461 240.5947 -204208.6450 -176381.0800 240.2043 -132.8057 -97.2432 539931.5653 -8.6231 -8.2674 PRESSURE: 111600 234.446 -93.8029 -71.15 -81.259 114.368 -1.14684 -47.8067 70.579 -85.4026 GPRESSURE: 111600 262.95 -114.718 -65.3878 -100.462 172.207 -6.63059 -87.8487 85.2927 -55.5603 PRESSAVG: 111600 144.698 -51.8945 -79.4523 -60.7445 8.79094 46.9007 -15.3767 83.0012 -107.362 GPRESSAVG: 111600 144.998 -56.2523 -90.7397 -60.5483 6.59697 34.4191 -8.18903 100.815 -105.383 TIMING: 111600 CPU: 293.444, 0.00256223/step Wall: 293.444, 0.00256223/step, 0 hours remaining, 210.367188 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: 111600 475.1121 1484.6684 1742.4821 85.7145 -229986.7926 21949.2440 99.5254 0.0000 27727.3862 -176422.6599 240.4663 -204150.0460 -176336.3825 239.7090 87.8036 126.5321 539846.4339 15.3756 15.4041 TCL: Setting parameter langevintemp to 245 TCL: Setting parameter langevinpistontemp to 245 TCL: Running for 600 steps PRESSURE: 111600 237.076 -95.1491 -71.0736 -82.6051 114.651 1.84396 -47.73 73.5697 -84.6123 GPRESSURE: 111600 264.342 -114.608 -65.4433 -100.351 172.761 -6.93504 -87.9039 84.9882 -55.0097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111600 475.1121 1484.6684 1742.4821 85.7145 -229986.7919 21949.2440 99.5254 0.0000 27726.5511 -176423.4942 240.4590 -204150.0453 -176347.0849 240.4590 89.0384 127.3645 539846.4339 89.0384 127.3645 PRESSURE: 111640 -41.2807 14.1887 149.279 80.22 214.515 46.4625 104.287 90.4405 84.8895 GPRESSURE: 111640 -3.80625 -56.9971 201.189 103.905 238.918 -27.2026 95.4199 203.635 125.575 PRESSAVG: 111640 -38.3609 -156.612 -8.24441 -110.513 60.3728 -6.50496 -22.9694 63.4894 -73.4012 GPRESSAVG: 111640 -41.4966 -150.221 15.5634 -112.173 63.3375 -8.44417 -37.1827 52.6561 -73.4942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111640 CPU: 293.553, 0.00257383/step Wall: 293.553, 0.00257383/step, 0.000400374 hours remaining, 210.367188 MB of memory in use. ENERGY: 111640 474.1889 1523.1777 1742.4065 78.5799 -229755.3613 21833.2550 99.2199 0.0000 27563.4822 -176441.0512 239.0448 -204004.5334 -176365.9833 240.0057 86.0414 120.2289 539829.2596 -17.1297 -17.2177 PRESSURE: 111680 -162.184 -61.0853 -48.3881 1.28318 -85.4359 174.509 -135.36 140.411 -151.948 GPRESSURE: 111680 -131.6 -81.8719 -80.9101 -49.2745 -41.1257 134.468 -53.4955 172.947 -125.011 PRESSAVG: 111680 -24.3982 -50.1195 -32.9667 14.3018 36.6782 135.869 -91.1609 145.592 40.1468 GPRESSAVG: 111680 -25.569 -63.4458 -40.2993 16.0917 38.1236 134.412 -92.4001 145.268 39.4187 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111680 CPU: 293.656, 0.0025793/step Wall: 293.656, 0.0025793/step, 0.000372565 hours remaining, 210.367188 MB of memory in use. ENERGY: 111680 516.0580 1541.0277 1731.3422 76.9846 -229660.8187 21550.3058 97.1350 0.0000 27763.0346 -176384.9309 240.7754 -204147.9655 -176307.4931 239.9324 -133.1891 -99.2453 539864.9595 17.4756 17.3244 PRESSURE: 111720 242.881 -65.3896 104.843 -55.5569 -11.021 93.0753 -14.3344 9.91259 71.2088 GPRESSURE: 111720 305.717 -67.8874 31.6193 -77.3353 3.21498 31.7534 7.95936 -48.1528 89.107 PRESSAVG: 111720 84.9766 -105.703 24.6907 -61.314 2.33522 98.1369 -86.925 28.8155 -68.7427 GPRESSAVG: 111720 85.8133 -100.33 28.5499 -62.518 3.03058 109.32 -84.9721 21.3451 -69.709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111720 CPU: 293.76, 0.00258588/step Wall: 293.76, 0.00258588/step, 0.000344783 hours remaining, 210.367188 MB of memory in use. ENERGY: 111720 506.0969 1536.9730 1712.7331 76.7557 -229879.5611 21868.8171 97.9023 0.0000 27737.9513 -176342.3316 240.5579 -204080.2830 -176261.4117 240.1797 101.0229 132.6797 539629.9881 6.1897 6.3783 PRESSURE: 111760 -321.934 38.6069 37.2354 -90.6447 -225.523 -102.93 -62.1665 -96.7592 -165.519 GPRESSURE: 111760 -303.225 75.9996 26.9898 -97.5216 -197.654 -148.38 30.4824 -85.8302 -99.8739 PRESSAVG: 111760 -34.0816 25.984 100.423 -52.6763 -144.402 28.7094 -17.4522 -21.3014 86.2653 GPRESSAVG: 111760 -39.9504 33.3798 90.4907 -56.2882 -143.41 25.4392 -21.4006 -17.3407 91.1384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111760 CPU: 293.863, 0.00257684/step Wall: 293.863, 0.00257684/step, 0.000314948 hours remaining, 210.367188 MB of memory in use. ENERGY: 111760 485.4392 1519.5434 1741.2218 87.9845 -229190.1940 21339.5208 100.7054 0.0000 27590.5157 -176325.2633 239.2793 -203915.7790 -176253.2603 240.3685 -237.6588 -200.2511 541308.4445 -30.7394 -30.7406 PRESSURE: 111800 97.8479 -54.0391 26.87 -207.057 -156.091 -20.2827 58.8386 50.1292 80.6439 GPRESSURE: 111800 107.407 -29.2384 -55.6026 -197.834 -75.0784 11.1451 156.905 43.1207 100.865 PRESSAVG: 111800 82.0171 3.28509 37.3429 -131.399 -152.101 -135 0.0405086 -81.3328 58.4369 GPRESSAVG: 111800 86.5763 2.65755 40.4346 -132.348 -152.234 -129.818 8.67227 -77.3964 55.0782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111800 CPU: 293.965, 0.00256052/step Wall: 293.965, 0.00256052/step, 0.000284502 hours remaining, 210.367188 MB of memory in use. ENERGY: 111800 468.0258 1541.8125 1734.4524 78.4106 -229629.8689 21790.2244 101.7974 0.0000 27533.1530 -176381.9929 238.7818 -203915.1458 -176305.1475 239.6373 7.4668 44.3977 540219.2555 -3.8823 -3.5264 PRESSURE: 111840 -153.833 -56.1771 203.117 -132.368 -113.592 3.80001 325.843 68.6042 105.873 GPRESSURE: 111840 -128.056 -54.3232 197.028 -145.556 -79.3467 7.79218 285.26 27.2565 146.281 PRESSAVG: 111840 101.283 48.2671 93.9241 -69.4914 -80.1245 41.4227 180.408 110.975 42.1928 GPRESSAVG: 111840 101.068 41.2803 98.245 -65.1057 -81.3526 42.5974 176.815 102.1 43.724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111840 CPU: 294.068, 0.00257457/step Wall: 294.068, 0.00257457/step, 0.000257457 hours remaining, 210.367188 MB of memory in use. ENERGY: 111840 499.1015 1522.5482 1751.9048 78.6537 -229770.1695 21803.2679 95.1081 0.0000 27654.4771 -176365.1082 239.8340 -204019.5854 -176288.7233 240.3705 -53.8509 -20.3739 540101.9382 21.1172 21.1466 PRESSURE: 111880 156.292 -79.9658 -16.1556 -156.262 -78.2594 14.3133 141.165 52.8262 -217.085 GPRESSURE: 111880 163.992 -120.219 -22.7447 -96.1822 -71.0674 -59.0717 99.6329 65.6856 -128.852 PRESSAVG: 111880 12.3015 -82.7047 42.1058 -147.119 -71.691 -12.2097 187.09 41.7954 11.2789 GPRESSAVG: 111880 12.0415 -82.0212 37.2896 -145.521 -71.3084 -18.1131 189.811 50.9539 11.6653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111880 CPU: 294.171, 0.0025602/step Wall: 294.171, 0.0025602/step, 0.000227573 hours remaining, 210.367188 MB of memory in use. ENERGY: 111880 503.7824 1492.5649 1736.7251 74.0698 -230024.7929 22020.7505 96.2668 0.0000 27768.2690 -176332.3645 240.8208 -204100.6335 -176252.0193 240.8907 -46.3508 -11.9757 540432.0461 -16.0369 -15.8672 PRESSURE: 111920 -28.7544 89.8347 -2.37977 38.5187 -174.316 -59.9979 97.7146 -37.2358 -16.0946 GPRESSURE: 111920 43.7161 153.817 47.8968 11.1584 -169.696 -63.861 103.943 -101.705 13.8042 PRESSAVG: 111920 44.051 -66.3649 -11.5614 -148.995 -52.6098 -63.1215 120.335 -43.4627 33.8023 GPRESSAVG: 111920 45.7108 -67.5085 -6.50308 -145.895 -51.3024 -57.2239 116.407 -46.9565 31.6375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111920 CPU: 294.274, 0.00258524/step Wall: 294.274, 0.00258524/step, 0.000201074 hours remaining, 210.367188 MB of memory in use. ENERGY: 111920 503.5961 1519.3762 1741.0454 89.7883 -229861.4339 21751.2181 98.0261 0.0000 27889.8464 -176268.5372 241.8752 -204158.3836 -176182.8182 241.7633 -73.0550 -37.3920 540180.6811 8.4145 8.6819 PRESSURE: 111960 249.264 -16.8604 25.409 9.33931 185.554 72.3687 36.6681 97.593 281.64 GPRESSURE: 111960 276.786 -14.1364 12.7689 23.1422 178.652 8.14734 49.3323 91.321 376.854 PRESSAVG: 111960 81.036 4.90614 -18.8496 -8.44091 -62.8032 24.6484 24.6198 47.6326 25.819 GPRESSAVG: 111960 82.9701 11.3668 -34.0558 -8.78528 -64.8635 26.3203 30.3383 48.349 26.5729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111960 CPU: 294.377, 0.00257466/step Wall: 294.377, 0.00257466/step, 0.000171644 hours remaining, 210.367188 MB of memory in use. ENERGY: 111960 469.9740 1547.1406 1743.8133 75.8925 -229913.0572 22104.1736 93.0803 0.0000 27631.5139 -176247.4692 239.6348 -203878.9831 -176167.2472 241.2798 238.8194 277.4308 540001.0792 14.6839 14.8932 PRESSURE: 112000 88.2384 73.4851 67.0836 178.474 -255.094 -10.8533 50.378 -3.22169 -138.873 GPRESSURE: 112000 82.1901 75.2268 55.7931 124.747 -159.744 23.1731 42.9561 7.10649 -120.638 PRESSAVG: 112000 126.069 56.3264 71.38 141.207 -122.436 0.19338 77.7717 21.5922 44.568 GPRESSAVG: 112000 122.475 61.2638 71.9733 128.761 -119.147 -0.45011 82.9686 19.5152 44.3922 TIMING: 112000 CPU: 294.481, 0.002597/step Wall: 294.481, 0.00259699/step, 0.000144277 hours remaining, 210.367188 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: 112000 485.4057 1468.1722 1733.6348 81.8155 -229474.1381 21538.7606 97.4478 0.0000 27816.3015 -176252.6000 241.2374 -204068.9015 -176167.7085 240.9812 -101.9095 -66.0639 540998.7097 16.0669 15.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112040 101.354 -205.559 49.581 -92.993 -77.9534 -21.3529 39.6263 -28.341 -110.358 GPRESSURE: 112040 43.6666 -194.688 53.4902 -145.476 -10.3876 21.5907 101.199 -51.6023 -9.61382 PRESSAVG: 112040 88.686 -0.977088 105.787 115.32 -34.5817 38.4185 92.8889 39.4711 -30.6975 GPRESSAVG: 112040 83.8566 -10.6938 112.349 119.071 -36.3886 24.0087 91.3272 46.8424 -24.9136 TIMING: 112040 CPU: 294.62, 0.00347908/step Wall: 294.62, 0.00347908/step, 0.000154626 hours remaining, 210.367188 MB of memory in use. ENERGY: 112040 507.7345 1518.5985 1746.1232 75.6263 -229944.7142 21906.1967 98.6983 0.0000 27886.9414 -176204.7953 241.8500 -204091.7367 -176128.9497 240.6665 -28.9856 7.8884 539981.3478 7.8023 7.5182 PRESSURE: 112080 211.2 -81.4446 131.21 -19.9536 232.517 95.8716 157.892 35.4937 124.063 GPRESSURE: 112080 290.249 -126.74 184.222 24.3188 263.955 47.2994 103.885 8.89095 117.744 PRESSAVG: 112080 45.7425 -102.303 -27.2525 -4.08131 -42.3892 81.6905 -17.6936 38.2079 -8.3286 GPRESSAVG: 112080 56.3676 -107.177 -11.9244 0.162724 -45.3131 95.4562 -31.9556 25.2435 -16.4045 TIMING: 112080 CPU: 294.723, 0.00258088/step Wall: 294.723, 0.00258088/step, 8.60294e-05 hours remaining, 210.367188 MB of memory in use. ENERGY: 112080 500.3936 1480.6349 1738.7796 71.3079 -229963.3001 22081.3969 96.0593 0.0000 27796.1293 -176198.5986 241.0624 -203994.7280 -176122.5239 241.4849 189.2601 223.9827 539581.9438 -1.6585 -1.7833 LDB: ============= START OF LOAD BALANCING ============== 298.313 LDB: ============== END OF LOAD BALANCING =============== 298.313 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 298.314 PRESSURE: 112120 105.304 -70.2165 167.627 -60.8714 38.4096 -10.6631 247.282 -82.8089 3.48387 GPRESSURE: 112120 112.103 -60.9229 142.81 -38.6659 89.9259 7.77917 187.42 -29.7298 46.1579 PRESSAVG: 112120 90.7721 -28.3437 92.6229 6.41864 28.2059 27.1768 151.228 -45.2053 54.2944 GPRESSAVG: 112120 90.8446 -19.2691 87.6749 -0.657418 31.516 17.0124 164.426 -37.3507 50.719 TIMING: 112120 CPU: 294.828, 0.00261556/step Wall: 294.828, 0.00261556/step, 5.81235e-05 hours remaining, 208.257812 MB of memory in use. ENERGY: 112120 511.7565 1485.6958 1752.9966 80.6131 -229978.9280 21917.6208 103.1901 0.0000 27868.7870 -176258.2680 241.6926 -204127.0550 -176178.6606 241.5517 49.0657 82.7290 539462.3579 57.7575 57.6932 PRESSURE: 112160 -259.781 56.3526 -77.9811 78.3456 -204.675 -233.278 10.2302 -254.228 -161.219 GPRESSURE: 112160 -202.606 -3.50797 -46.6158 114.738 -180.347 -197.06 -38.3518 -303.883 -141.571 PRESSAVG: 112160 19.5847 -14.0955 8.25198 5.19531 -16.5582 -0.925147 100.239 -45.5056 38.2517 GPRESSAVG: 112160 20.0104 -1.79636 -5.5718 0.96298 -16.8588 1.66734 94.0641 -43.4688 37.564 TIMING: 112160 CPU: 294.931, 0.00257364/step Wall: 294.931, 0.00257364/step, 2.8596e-05 hours remaining, 208.328125 MB of memory in use. ENERGY: 112160 501.5309 1484.9538 1736.0571 75.4597 -229506.9660 21648.6233 100.9283 0.0000 27710.2806 -176249.1323 240.3179 -203959.4129 -176168.5817 241.3654 -208.5582 -174.8413 540038.1033 13.7594 13.5719 PRESSURE: 112200 -207.537 -154.73 59.4772 -186.476 -268.48 -47.2309 87.582 -1.11297 -98.5968 GPRESSURE: 112200 -227.691 -110.948 42.4973 -143.794 -223.182 17.7197 87.2739 -3.45642 -24.5755 PRESSAVG: 112200 6.89542 27.4399 2.02127 3.26128 -144.351 -44.0415 56.6457 -39.5579 89.4852 GPRESSAVG: 112200 3.24532 12.1931 4.41953 10.268 -143.152 -45.3539 62.187 -39.5058 91.4058 TIMING: 112200 CPU: 295.033, 0.0025637/step Wall: 295.033, 0.0025637/step, 0 hours remaining, 208.328125 MB of memory in use. ENERGY: 112200 514.4138 1506.4315 1705.9699 76.5554 -229421.5458 21597.3445 93.2918 0.0000 27670.2167 -176257.3221 239.9705 -203927.5388 -176177.1508 241.0639 -191.5378 -158.4829 539148.0033 -15.9901 -16.1670 TCL: Setting parameter langevintemp to 246 TCL: Setting parameter langevinpistontemp to 246 TCL: Running for 600 steps PRESSURE: 112200 -204.822 -155.161 61.3938 -186.908 -269.923 -46.4333 89.4986 -0.315819 -97.2563 GPRESSURE: 112200 -227.716 -111.789 42.777 -144.635 -222.948 18.393 87.5536 -2.78352 -24.2071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 112200 514.4138 1506.4315 1705.9699 76.5554 -229421.5449 21597.3445 93.2918 0.0000 27669.3703 -176258.1676 239.9631 -203927.5379 -176179.3270 239.9631 -190.6670 -158.2904 539148.0033 -190.6670 -158.2904 LDB: ============= START OF LOAD BALANCING ============== 298.576 LDB: Largest compute 5788 load 0.018097 is 14.9% of average load 0.121327 LDB: Average compute 0.001347 is 1.1% of average load 0.121327 LDB: TIME 298.58 LOAD: AVG 0.121327 MAX 0.168167 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 298.58 LOAD: AVG 0.121327 MAX 0.168167 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 298.58 LOAD: AVG 0.121327 MAX 0.168167 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 298.582 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 298.587 PRESSURE: 112240 -6.06157 -172.146 144.315 -244.653 -303.967 -180.313 194.079 -58.0377 -46.1068 GPRESSURE: 112240 43.8759 -161.449 82.8452 -91.7862 -281.883 -162.295 278.774 -21.8123 -4.25557 PRESSAVG: 112240 100.014 -86.1504 89.171 -133.584 -186.784 -35.139 134.549 55.4107 97.9501 GPRESSAVG: 112240 101.222 -87.4569 99.3395 -129.172 -188.53 -35.5072 123.547 59.2415 98.6161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112240 CPU: 295.154, 0.00287245/step Wall: 295.154, 0.00287245/step, 0.000446825 hours remaining, 208.515625 MB of memory in use. ENERGY: 112240 512.3601 1488.6704 1726.2311 78.3332 -229529.1282 21611.7505 92.2630 0.0000 27805.8628 -176213.6570 241.1469 -204019.5198 -176126.5871 240.9900 -118.7119 -80.7543 539356.0774 3.7266 3.7694 PRESSURE: 112280 113.555 -14.5365 -51.603 -40.9894 -40.9872 -78.6191 -20.435 25.4275 146.392 GPRESSURE: 112280 113.146 -40.5293 -23.6557 -66.4755 6.85532 -48.2878 -13.4738 20.9195 204.005 PRESSAVG: 112280 235.566 -67.0587 45.9183 -129.901 -171.437 -86.1992 90.6842 30.4905 49.1709 GPRESSAVG: 112280 235.105 -70.3874 50.9497 -130.956 -174.816 -85.1907 87.2063 25.3598 53.7265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112280 CPU: 295.257, 0.00258274/step Wall: 295.257, 0.00258274/step, 0.000373063 hours remaining, 208.718750 MB of memory in use. ENERGY: 112280 489.8257 1474.3890 1739.6577 79.2497 -229933.2582 21967.8374 93.6436 0.0000 27932.6679 -176155.9871 242.2466 -204088.6550 -176079.5179 241.7378 72.9867 108.0022 539062.2826 37.7669 38.0053 PRESSURE: 112320 71.4208 -25.4594 -74.149 -59.2419 -132.273 41.6706 -98.9213 109.4 148.343 GPRESSURE: 112320 108.075 -4.29107 -159.115 -59.4926 -84.9982 6.59831 -13.8042 60.4354 170.277 PRESSAVG: 112320 0.519785 -56.9492 -34.337 -90.1201 -50.72 -17.0717 -37.4583 68.2473 96.9326 GPRESSAVG: 112320 0.665194 -50.567 -41.2016 -91.0082 -46.9888 -23.204 -22.7884 74.312 93.2966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112320 CPU: 295.36, 0.00257046/step Wall: 295.36, 0.00257046/step, 0.000342728 hours remaining, 208.718750 MB of memory in use. ENERGY: 112320 509.9198 1456.5475 1742.5783 75.8845 -229613.0571 21698.9434 98.5997 0.0000 27859.2145 -176171.3693 241.6096 -204030.5838 -176093.1421 241.4830 29.1637 64.4514 538953.0653 15.5775 15.6577 PRESSURE: 112360 -13.5243 -12.8558 143.039 58.2326 115.105 -67.3712 112.332 -21.9399 -97.1039 GPRESSURE: 112360 3.95069 -71.7731 153.981 46.7075 164.551 -113.612 138.719 -53.5748 -67.7128 PRESSAVG: 112360 -24.7865 -27.1056 11.3546 -18.4712 -2.56797 11.1084 -15.7565 72.5475 2.2452 GPRESSAVG: 112360 -29.8519 -23.6353 4.38796 -15.7365 1.99388 12.3768 -19.6957 71.9368 1.79307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112360 CPU: 295.464, 0.00258278/step Wall: 295.464, 0.00258277/step, 0.000315672 hours remaining, 208.718750 MB of memory in use. ENERGY: 112360 523.8374 1453.8602 1738.4489 81.5788 -229647.8930 21741.6895 96.0422 0.0000 27816.6218 -176195.8143 241.2402 -204012.4361 -176114.5129 241.2121 1.4922 33.5963 538620.6944 -8.3698 -8.6883 PRESSURE: 112400 -285.288 -100.559 42.7368 -2.52765 -250.241 175.264 -16.2216 193.273 -176.635 GPRESSURE: 112400 -274.496 -152.174 -14.4176 39.2357 -169.405 174.775 -34.0673 128.895 -164.823 PRESSAVG: 112400 -112.539 -14.1561 228.296 87.2121 18.9649 89.806 173.933 115.929 -33.1976 GPRESSAVG: 112400 -102.814 -31.2853 237.853 86.387 12.7463 88.3572 168.18 117.274 -36.2924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112400 CPU: 295.567, 0.00257484/step Wall: 295.567, 0.00257485/step, 0.000286094 hours remaining, 208.718750 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: 112400 482.8977 1489.6506 1754.5453 90.0162 -229180.9226 21359.6084 95.2203 0.0000 27745.8208 -176163.1632 240.6261 -203908.9841 -176084.1577 240.3272 -237.3882 -202.9084 540023.8206 -42.2573 -42.1199 PRESSURE: 112440 -75.3552 -151.135 -106.549 -127.515 4.66798 -116.773 -139.141 -158.597 124.943 GPRESSURE: 112440 -22.7275 -120.949 -107.265 -100.992 46.3074 -102.756 -70.9505 -183.617 140.58 PRESSAVG: 112440 -18.8172 -64.752 128.928 -12.519 19.0997 2.45229 74.9603 -9.99555 24.7888 GPRESSAVG: 112440 -21.1299 -49.0225 121.522 -17.6491 24.2295 9.67539 76.5444 -19.5694 20.9123 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112440 CPU: 295.67, 0.00257341/step Wall: 295.67, 0.00257341/step, 0.000257341 hours remaining, 208.718750 MB of memory in use. ENERGY: 112440 496.9668 1488.0287 1713.0073 79.7814 -229746.0718 21828.6820 92.7617 0.0000 27845.7575 -176201.0864 241.4928 -204046.8439 -176120.8535 240.5748 18.0851 54.7201 539226.6042 8.3571 8.0040 PRESSURE: 112480 -10.3321 45.4925 90.8216 73.0323 -333.925 -191.327 119.999 -261.178 -6.82799 GPRESSURE: 112480 10.8116 45.4099 40.8629 82.5234 -323.206 -270.705 162.675 -148.139 78.0125 PRESSAVG: 112480 -79.4731 -1.35373 8.07074 17.3087 -156.93 -150.611 19.5151 -214.52 37.3575 GPRESSAVG: 112480 -76.5902 -5.18495 8.04493 23.1125 -165.5 -153.636 21.5523 -206.564 44.9485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112480 CPU: 295.773, 0.00257974/step Wall: 295.773, 0.00257974/step, 0.00022931 hours remaining, 208.718750 MB of memory in use. ENERGY: 112480 526.5142 1493.3385 1731.1962 96.8278 -229648.9362 21625.8684 88.5523 0.0000 27919.1708 -176167.4681 242.1295 -204086.6388 -176087.5163 241.3705 -117.0285 -78.1271 539274.3869 -66.3486 -65.7138 PRESSURE: 112520 -2.72169 -120.693 166.801 -138.331 0.373926 -82.6658 199.352 -125.051 -196.219 GPRESSURE: 112520 88.9524 -90.3392 88.7482 -154.14 10.2798 -96.3996 276.604 -195.455 -187.379 PRESSAVG: 112520 88.4755 7.71855 153.383 15.4107 -24.4769 13.9847 187.624 -39.67 -59.962 GPRESSAVG: 112520 84.5212 17.4117 144.462 1.48827 -20.2466 11.2864 187.158 -43.2257 -60.9172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112520 CPU: 295.876, 0.00257103/step Wall: 295.876, 0.00257103/step, 0.000199969 hours remaining, 208.718750 MB of memory in use. ENERGY: 112520 520.6132 1448.1319 1716.2538 93.5872 -229563.9388 21691.1785 94.9059 0.0000 27871.6571 -176127.6112 241.7175 -203999.2683 -176053.7291 241.5624 -66.1890 -29.3823 539224.6048 1.3455 1.1191 PRESSURE: 112560 -326.246 5.9049 -70.1469 -7.03292 -361.051 143.255 62.2546 124.215 -80.9068 GPRESSURE: 112560 -335.346 -8.96403 -55.8924 -40.4156 -308.482 185.131 70.3229 86.0509 -29.2046 PRESSAVG: 112560 100.429 -17.8751 25.5194 -24.1194 -74.5315 -49.5693 95.6993 -75.1402 -57.0682 GPRESSAVG: 112560 97.5335 -21.3882 36.428 -17.7944 -75.5012 -44.0909 87.6302 -72.3325 -54.2203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112560 CPU: 295.978, 0.00255882/step Wall: 295.978, 0.00255882/step, 0.000170588 hours remaining, 208.718750 MB of memory in use. ENERGY: 112560 493.4329 1528.5013 1750.0567 86.0616 -229133.5936 21334.9020 97.1020 0.0000 27814.1677 -176029.3693 241.2189 -203843.5370 -175954.1552 241.6092 -256.0681 -224.3441 540090.1868 -10.3903 -10.7294 PRESSURE: 112600 50.3348 23.3112 -3.75997 -64.1061 28.4308 4.04786 164.296 -14.4486 -101.585 GPRESSURE: 112600 75.4754 3.25139 65.7554 -6.99935 59.9497 -1.53189 190.966 -21.646 -48.8029 PRESSAVG: 112600 -40.0625 7.97674 15.644 -36.2007 -0.200678 61.7941 180.1 46.3606 -59.2443 GPRESSAVG: 112600 -40.0301 1.42847 16.806 -35.0467 3.11159 64.5234 193.882 42.8924 -62.8577 TIMING: 112600 CPU: 296.08, 0.00256204/step Wall: 296.08, 0.00256204/step, 0.000142336 hours remaining, 208.718750 MB of memory in use. ENERGY: 112600 484.1657 1498.8896 1755.5859 82.8339 -229182.3822 21550.9241 97.3885 0.0000 27719.6705 -175992.9240 240.3994 -203712.5945 -175916.5087 240.3182 -7.6065 28.8741 539217.6347 -33.1692 -33.2587 PRESSURE: 112640 124.876 91.4333 -204.232 -8.14312 214.456 39.844 -142.405 39.3289 -165.716 GPRESSURE: 112640 96.4883 171.661 -147.14 -74.7117 277.184 103.578 -154.211 20.4334 -96.5586 PRESSAVG: 112640 111.468 53.901 -89.4293 -46.8661 144.318 -37.6054 25.6947 -49.6729 -133.256 GPRESSAVG: 112640 115.019 57.2051 -88.1101 -47.8655 136.003 -33.0081 20.6514 -54.6207 -128.223 TIMING: 112640 CPU: 296.183, 0.00257225/step Wall: 296.183, 0.00257225/step, 0.000114322 hours remaining, 208.718750 MB of memory in use. ENERGY: 112640 478.4597 1452.0470 1736.2912 90.0117 -229432.1829 21820.5869 94.8249 0.0000 27810.2361 -175949.7255 241.1848 -203759.9616 -175867.3482 241.7798 57.8720 92.3712 539780.6048 40.8432 40.9331 PRESSURE: 112680 -247.051 83.5437 84.1339 31.4759 40.5382 -8.13659 46.2891 30.0731 172.247 GPRESSURE: 112680 -216.486 164.395 108.52 -29.0194 109.799 45.1185 -1.61688 -72.0314 173.081 PRESSAVG: 112680 -105.445 30.9222 -24.0746 -46.1749 12.4941 3.30404 -13.3398 24.2881 96.7979 GPRESSAVG: 112680 -108.945 27.9222 -36.7196 -50.4656 21.078 -7.23927 -9.03521 29.768 89.3139 TIMING: 112680 CPU: 296.286, 0.00256604/step Wall: 296.286, 0.00256604/step, 8.55347e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 112680 498.4151 1485.7070 1735.6223 85.0089 -229249.8960 21516.2773 84.6622 0.0000 27899.8124 -175944.3908 241.9616 -203844.2032 -175869.6105 242.0176 -11.4217 22.1313 540031.3376 1.2825 0.4823 PRESSURE: 112720 -155.803 41.6523 -57.872 27.8017 -91.1937 -26.9838 -94.5898 -29.9156 -131.496 GPRESSURE: 112720 -110.132 52.3184 -58.2468 20.6439 -59.7139 25.4544 -87.8302 -39.9959 -94.1789 PRESSAVG: 112720 -41.3093 -18.2681 -11.4954 -58.6889 -63.748 -111.594 -67.7669 -90.989 36.5558 GPRESSAVG: 112720 -41.9133 -24.1637 -2.19679 -42.8567 -65.8698 -105.402 -69.1606 -91.516 40.6341 TIMING: 112720 CPU: 296.389, 0.00256676/step Wall: 296.389, 0.00256676/step, 5.70391e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 112720 504.4621 1510.2927 1740.6107 79.2754 -228994.4832 21347.2317 94.0275 0.0000 27830.9128 -175887.6705 241.3641 -203718.5833 -175807.9314 241.6369 -126.1640 -88.0082 540936.6086 -22.8338 -22.3830 PRESSURE: 112760 24.8168 -6.29029 105.399 40.3481 61.5155 44.9105 137.895 3.59418 78.547 GPRESSURE: 112760 68.7803 -2.95863 95.7194 -68.0566 55.5172 37.4559 111.637 -26.7171 149.841 PRESSAVG: 112760 41.9623 -128.394 -24.0462 -118.656 76.4004 -19.0537 -20.4018 -45.9363 -42.5293 GPRESSAVG: 112760 49.8991 -117.977 -34.2789 -132.922 71.2562 -13.7414 -20.3442 -53.7187 -44.4781 TIMING: 112760 CPU: 296.491, 0.00255297/step Wall: 296.491, 0.00255297/step, 2.83663e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 112760 523.0461 1524.0697 1725.9707 84.8920 -229623.0906 21914.3667 100.9476 0.0000 27878.8011 -175870.9967 241.7794 -203749.7978 -175792.9278 242.3820 54.9598 91.3797 540901.3790 25.2778 25.5591 PRESSURE: 112800 -363.086 1.74586 63.5357 120.605 -21.8378 -80.1455 146.485 -65.9265 -106.011 GPRESSURE: 112800 -278.656 64.3559 42.6168 70.8174 -23.4245 -147.017 80.4023 -1.231 -72.2317 PRESSAVG: 112800 -25.3634 -7.651 5.86031 68.5966 62.3149 56.0554 58.2432 45.74 59.6585 GPRESSAVG: 112800 -33.9738 -10.7929 9.96926 75.244 66.6062 45.7682 57.856 55.6566 63.4706 TIMING: 112800 CPU: 296.592, 0.00254413/step Wall: 296.592, 0.00254413/step, 0 hours remaining, 208.718750 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: 112800 511.5359 1529.5006 1735.9465 90.0580 -229124.3139 21510.3054 101.5505 0.0000 27894.2038 -175751.2133 241.9130 -203645.4170 -175669.9675 242.1988 -163.6451 -124.7707 541448.4238 32.2033 32.0344 TCL: Setting parameter langevintemp to 247 TCL: Setting parameter langevinpistontemp to 247 TCL: Running for 600 steps PRESSURE: 112800 -363.514 4.95094 64.1053 123.81 -21.5476 -81.5577 147.054 -67.3384 -101.645 GPRESSURE: 112800 -279.065 64.8786 42.6506 71.3402 -22.794 -147.155 80.4358 -1.36925 -71.3819 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112800 511.5359 1529.5006 1735.9465 90.0580 -229124.3143 21510.3056 101.5505 0.0000 27893.3594 -175752.0578 241.9057 -203645.4173 -175675.6817 241.9057 -162.2357 -124.4138 541448.4238 -162.2357 -124.4138 PRESSURE: 112840 2.57804 -58.4731 139.817 112.121 69.5177 28.1945 210.897 110.71 217.195 GPRESSURE: 112840 19.4478 -77.0832 100.56 126.731 114.3 12.3727 270.177 90.1927 267.595 PRESSAVG: 112840 -82.8873 -71.3469 86.3435 84.2244 -10.3547 -117.458 170.623 -63.9166 30.2313 GPRESSAVG: 112840 -81.0705 -71.9745 92.9056 78.2584 -14.3976 -116.92 171.744 -65.4862 31.7565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112840 CPU: 296.701, 0.00255836/step Wall: 296.701, 0.00255836/step, 0.000397967 hours remaining, 208.718750 MB of memory in use. ENERGY: 112840 505.4454 1527.1974 1736.9778 80.0542 -229227.2945 21745.6927 103.4597 0.0000 27838.0050 -175690.4622 241.4256 -203528.4672 -175614.6093 241.7314 96.4302 133.7809 540546.7442 -21.0036 -21.2372 PRESSURE: 112880 -335.142 121.074 -13.2947 184.567 -221.183 -120.173 -44.3636 -21.6507 -89.1343 GPRESSURE: 112880 -329.033 194.347 21.2848 133.956 -181.504 -143.432 -53.319 -141.542 -42.5023 PRESSAVG: 112880 -51.7413 -9.40287 -17.0698 108.908 70.7538 -50.0564 7.14628 40.2154 28.3719 GPRESSAVG: 112880 -54.7909 -8.28227 -10.3732 115.331 78.1561 -47.9633 -0.651538 37.9209 24.5127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112880 CPU: 296.803, 0.00256395/step Wall: 296.803, 0.00256395/step, 0.000370349 hours remaining, 208.718750 MB of memory in use. ENERGY: 112880 515.5516 1504.2521 1741.5059 82.0225 -229068.2497 21536.5428 103.7277 0.0000 27920.5832 -175664.0638 242.1418 -203584.6470 -175584.2504 242.0493 -215.1532 -184.3463 541322.8242 15.7948 15.9593 PRESSURE: 112920 -286.368 34.3765 149.22 13.6722 -53.4887 22.4676 26.3935 74.2562 -96.3212 GPRESSURE: 112920 -244.887 72.2605 87.0498 -4.9228 20.09 -26.2229 71.2207 82.8968 -103.119 PRESSAVG: 112920 10.4861 -11.0858 43.7458 4.85807 -91.3896 16.8086 -40.1868 90.2396 46.7068 GPRESSAVG: 112920 14.3466 -21.0662 36.2732 9.58007 -95.2753 19.5614 -34.4938 91.9224 46.9853 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112920 CPU: 296.905, 0.00254983/step Wall: 296.905, 0.00254983/step, 0.000339978 hours remaining, 208.718750 MB of memory in use. ENERGY: 112920 513.7423 1541.3412 1719.3638 80.7703 -229074.5126 21613.8034 99.4812 0.0000 27855.9142 -175650.0962 241.5809 -203506.0104 -175569.4145 241.9768 -145.3927 -109.3053 540865.9477 -11.3989 -11.3145 PRESSURE: 112960 50.8854 -15.2188 -99.7306 -82.2971 61.0029 -127.954 -290.546 -86.6117 117.605 GPRESSURE: 112960 69.5144 14.4895 -124.439 -82.3132 178.922 -164.65 -267.447 -115.192 77.3903 PRESSAVG: 112960 -84.9965 66.9463 130.589 15.8617 40.9492 -67.1421 -27.6078 -20.1146 84.3989 GPRESSAVG: 112960 -84.1643 75.1791 133.66 7.81127 40.6275 -71.1162 -33.0626 -26.2775 84.7791 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112960 CPU: 297.008, 0.00256352/step Wall: 297.008, 0.00256352/step, 0.000313319 hours remaining, 208.718750 MB of memory in use. ENERGY: 112960 498.1662 1521.8063 1726.4129 84.1964 -229503.3567 21870.8267 105.2252 0.0000 28089.0838 -175607.6393 243.6031 -203696.7230 -175526.8878 242.6523 76.4976 108.6087 540047.6074 13.4505 13.7474 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES PRESSURE: 113000 -70.0436 74.1669 189.556 -22.8922 -31.6082 57.7499 -18.198 50.2355 33.2201 GPRESSURE: 113000 -43.1907 75.0824 146.317 18.1644 30.1864 44.7205 -14.3926 -7.76141 48.4581 PRESSAVG: 113000 -38.581 -26.508 67.2952 -109.23 -39.787 -59.1651 -148.882 -37.4711 -22.5957 GPRESSAVG: 113000 -34.5099 -28.2467 70.0882 -103.521 -39.3049 -54.5644 -143.077 -33.9051 -27.4333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113000 CPU: 297.122, 0.00284476/step Wall: 297.122, 0.00284475/step, 0.000316084 hours remaining, 208.718750 MB of memory in use. ENERGY: 113000 499.3382 1481.7993 1725.2924 85.8793 -229153.6667 21711.6644 92.4948 0.0000 27968.9171 -175588.2812 242.5610 -203557.1983 -175504.6255 243.3168 -22.8106 11.8179 539961.0382 -33.6546 -33.7494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113040 -205.859 -83.5836 114.466 -154.775 175.236 4.37512 -37.403 -14.8412 -6.24054 GPRESSURE: 113040 -153.183 -55.6574 161.43 -190.355 160.425 -23.5265 -39.2406 19.8773 49.6132 PRESSAVG: 113040 -32.1772 40.1526 153.097 -48.7012 79.9754 -0.764235 -26.2631 -28.0153 -34.9399 GPRESSAVG: 113040 -37.1326 42.2272 152.957 -51.862 85.8569 -4.52882 -32.3212 -28.0831 -35.4738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113040 CPU: 297.232, 0.00275699/step Wall: 297.232, 0.00275699/step, 0.000275699 hours remaining, 208.718750 MB of memory in use. ENERGY: 113040 513.9354 1477.9427 1732.1034 77.5749 -229038.8177 21616.4689 90.1760 0.0000 27949.4921 -175581.1243 242.3925 -203530.6164 -175496.5367 242.6151 -12.2879 18.9517 539823.7631 4.2861 4.4169 PRESSURE: 113080 27.2047 -33.2923 66.0767 -27.6083 -6.81838 -49.6457 10.9949 -48.7908 -182.081 GPRESSURE: 113080 17.9315 -66.7584 45.2378 4.57456 57.0013 -45.4078 15.7451 87.3493 -131.02 PRESSAVG: 113080 40.8714 -39.4125 119.409 -72.1091 36.8312 -104.065 8.94388 -104.271 -106.462 GPRESSAVG: 113080 42.4981 -41.9014 121.048 -72.6153 35.608 -105.712 10.6696 -94.3139 -105.105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113080 CPU: 297.334, 0.00255435/step Wall: 297.334, 0.00255435/step, 0.000227054 hours remaining, 208.718750 MB of memory in use. ENERGY: 113080 514.4437 1472.1467 1740.8612 77.7758 -229068.3761 21575.9334 87.9306 0.0000 28026.2494 -175573.0354 243.0582 -203599.2847 -175494.3973 243.3381 -53.8982 -18.6956 540035.9185 -9.5864 -8.9996 PRESSURE: 113120 213.127 -211.339 5.27528 -178.824 56.77 -48.3092 -27.1536 -73.8686 46.6565 GPRESSURE: 113120 222.358 -170.966 92.406 -222.364 98.946 -102.294 -56.2453 -43.889 92.1729 PRESSAVG: 113120 42.7643 -11.0122 25.469 6.72795 36.3 -10.2696 -6.34436 -22.8116 -107.365 GPRESSAVG: 113120 47.8242 -6.85036 29.0376 5.71174 30.7297 -3.85909 -13.0258 -30.5161 -108.847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113120 CPU: 297.436, 0.0025566/step Wall: 297.436, 0.0025566/step, 0.000198847 hours remaining, 208.718750 MB of memory in use. ENERGY: 113120 482.9482 1536.8028 1745.6002 88.0171 -229343.5308 21760.1593 95.8354 0.0000 28153.1866 -175480.9812 244.1590 -203634.1678 -175393.9985 242.6611 105.5177 137.8256 539903.6514 -9.4336 -10.0978 PRESSURE: 113160 -16.6699 81.3486 118.492 94.4429 -25.3868 35.9099 98.1003 -14.9361 -226.675 GPRESSURE: 113160 50.1682 119.802 91.5462 95.4512 -16.2004 3.47216 54.8739 -42.4176 -197.278 PRESSAVG: 113160 138.034 -112.308 -52.1308 -79.1551 -23.6859 -84.2118 -65.1488 -124.6 -85.271 GPRESSAVG: 113160 137.045 -118.498 -58.7985 -71.3883 -26.5709 -87.6774 -53.4374 -125.783 -81.3241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113160 CPU: 297.539, 0.00256209/step Wall: 297.539, 0.00256209/step, 0.000170806 hours remaining, 208.718750 MB of memory in use. ENERGY: 113160 521.5969 1527.5665 1722.1586 88.2729 -229020.5278 21633.1426 98.8709 0.0000 28016.9298 -175411.9896 242.9773 -203428.9194 -175334.1461 243.0641 -89.5771 -54.4366 540742.9937 9.6923 9.7168 PRESSURE: 113200 245.106 -109.283 5.35601 -115.391 -120.949 -211.018 -93.8015 -226.208 -23.391 GPRESSURE: 113200 269.84 -92.7312 46.8286 -88.4396 -104.735 -262.294 -95.7157 -148.118 40.1047 PRESSAVG: 113200 41.9044 -33.2732 98.2734 -32.3554 -63.7256 -44.8183 21.9533 -80.9786 -55.9662 GPRESSAVG: 113200 36.0747 -25.5969 95.0798 -42.3773 -55.9647 -45.5108 18.1138 -77.5558 -56.3277 TIMING: 113200 CPU: 297.641, 0.00255584/step Wall: 297.641, 0.00255584/step, 0.000141991 hours remaining, 208.718750 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: 113200 514.8190 1515.6778 1729.5318 75.4042 -229031.0283 21683.0490 100.0141 0.0000 28028.6529 -175383.8795 243.0790 -203412.5324 -175303.9250 243.0480 33.5887 68.4031 540135.5569 -25.9291 -25.4059 PRESSURE: 113240 -11.4899 -27.2287 168.881 -49.0134 155.3 -19.3181 -19.124 16.0108 -178.133 GPRESSURE: 113240 14.6221 -0.280192 221.113 -84.784 206.046 -83.5776 -65.8415 24.1036 -150.916 PRESSAVG: 113240 30.4272 -94.6765 4.6912 -112.818 23.1491 -99.6911 -131.548 -85.2854 -52.1901 GPRESSAVG: 113240 35.821 -98.2501 7.78147 -110.648 20.4835 -101.394 -123.905 -88.5613 -55.4242 TIMING: 113240 CPU: 297.745, 0.0025979/step Wall: 297.745, 0.0025979/step, 0.000115462 hours remaining, 208.718750 MB of memory in use. ENERGY: 113240 485.8527 1539.1101 1735.8094 75.8390 -229027.8380 21577.7203 103.7021 0.0000 28056.2752 -175453.5291 243.3186 -203509.8043 -175371.4005 242.7756 -11.4410 23.2507 540309.1378 0.4621 0.2934 PRESSURE: 113280 -153.815 -64.4493 -7.31027 -71.4974 64.3217 103.992 -186.306 115.934 -237.599 GPRESSURE: 113280 -82.4205 -34.9754 -55.7396 -35.0634 67.9656 83.391 -200.542 214.28 -203.713 PRESSAVG: 113280 -61.4403 -89.2968 24.2586 -103.788 107.941 42.7604 -159.144 67.8628 -141.189 GPRESSAVG: 113280 -59.7852 -91.3202 21.786 -103.304 102.994 44.0948 -168.686 64.2487 -137.173 TIMING: 113280 CPU: 297.847, 0.00256055/step Wall: 297.847, 0.00256055/step, 8.53516e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 113280 495.7901 1530.2935 1735.6389 84.4572 -228728.3799 21424.4680 101.4560 0.0000 27886.7595 -175469.5167 241.8484 -203356.2762 -175388.6289 242.9219 -109.0308 -72.7227 540291.2668 -31.5626 -31.3214 PRESSURE: 113320 -85.22 45.753 -56.1315 41.9424 16.1813 -200.919 -213.303 -188.276 -186.192 GPRESSURE: 113320 -88.962 105.435 -92.5707 -13.336 90.7915 -169.275 -169.498 -222.923 -160.718 PRESSAVG: 113320 -50.8105 -0.805744 4.86397 -13.2683 152.259 -86.8301 -176.039 -80.4649 -73.6847 GPRESSAVG: 113320 -57.5564 3.44246 8.74354 -15.1865 157.447 -84.3512 -168.836 -80.1834 -72.5283 TIMING: 113320 CPU: 297.949, 0.00254769/step Wall: 297.949, 0.00254769/step, 5.66154e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 113320 510.2555 1543.9402 1729.2974 85.4650 -229144.5754 21571.4198 100.0083 0.0000 28173.0301 -175431.1591 244.3311 -203604.1892 -175349.7584 243.1429 -85.0769 -52.9630 539995.1531 9.2548 9.1207 PRESSURE: 113360 1.20639 83.5656 -8.23421 99.9358 -40.8274 151.965 -69.4547 159.311 212.381 GPRESSURE: 113360 9.32392 80.6263 -47.5363 124.465 -18.8153 125.06 -53.5397 180.376 283.095 PRESSAVG: 113360 -111.734 58.2802 20.0683 77.7289 92.7967 -44.4163 -84.0272 -29.8574 32.0011 GPRESSAVG: 113360 -107.545 53.331 15.9569 76.2505 89.6328 -44.4147 -90.4006 -36.6326 31.1393 TIMING: 113360 CPU: 298.052, 0.00257264/step Wall: 298.052, 0.00257264/step, 2.85849e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 113360 477.7603 1541.9595 1735.2485 76.9385 -229094.0956 21621.9295 94.8851 0.0000 28211.9243 -175333.4499 244.6684 -203545.3742 -175248.7474 243.0054 57.5866 91.2011 539412.1837 4.3545 4.4090 PRESSURE: 113400 -108.458 33.8832 96.451 16.1303 -214.053 85.7904 100.853 95.1807 -150.401 GPRESSURE: 113400 -83.6512 -12.1547 106.358 53.9924 -143.694 29.3916 98.4995 116.259 -143.565 PRESSAVG: 113400 83.5155 2.79138 103.876 2.99914 -88.9607 49.4279 85.071 51.4795 11.814 GPRESSAVG: 113400 82.7129 7.94999 106.425 1.51249 -84.8975 54.5339 94.1528 58.8866 7.73515 TIMING: 113400 CPU: 298.154, 0.00255446/step Wall: 298.154, 0.00255447/step, 0 hours remaining, 208.718750 MB of memory in use. ENERGY: 113400 497.3385 1514.0410 1737.0178 82.2460 -228588.8334 21343.2952 96.7551 0.0000 28003.4202 -175314.7197 242.8602 -203318.1399 -175234.1045 243.6490 -157.6374 -123.6367 540252.5818 2.1229 1.8502 TCL: Setting parameter langevintemp to 248 TCL: Setting parameter langevinpistontemp to 248 TCL: Running for 600 steps PRESSURE: 113400 -110.692 34.1204 93.5098 16.3673 -209.367 86.2943 97.912 95.6844 -147.043 GPRESSURE: 113400 -83.4507 -12.1333 107.042 54.0137 -143.666 29.8477 99.1838 116.714 -143.415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 113400 497.3385 1514.0410 1737.0178 82.2460 -228588.8335 21343.2952 96.7551 0.0000 28002.5714 -175315.5686 242.8528 -203318.1400 -175237.6690 242.8528 -155.7006 -123.5105 540252.5818 -155.7006 -123.5105 PRESSURE: 113440 4.06117 -57.5094 89.5799 -62.0323 52.2034 -38.152 111.383 -13.1765 10.7418 GPRESSURE: 113440 -2.10232 -34.5796 65.2602 -111.506 115.528 -35.3158 31.549 -34.829 49.1213 PRESSAVG: 113440 -102.336 17.3952 43.4764 -5.67661 42.6845 52.1261 64.9976 74.3022 34.3426 GPRESSAVG: 113440 -105.545 18.3661 49.7574 1.44416 44.0995 50.0333 58.3641 79.1507 37.4411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113440 CPU: 298.263, 0.00256924/step Wall: 298.263, 0.00256924/step, 0.00039966 hours remaining, 208.718750 MB of memory in use. ENERGY: 113440 464.0732 1488.2007 1753.6539 82.1030 -228773.8052 21495.4411 94.2259 0.0000 28117.5650 -175278.5424 243.8501 -203396.1074 -175191.5612 242.8802 22.3354 54.1824 539966.3001 -8.4363 -8.0014 PRESSURE: 113480 305.223 3.01643 6.38019 5.22122 22.8706 20.69 -6.6448 -7.12618 143.623 GPRESSURE: 113480 332.446 -4.90478 -19.0179 39.5448 52.4953 -17.6632 -64.1156 39.8813 190.213 PRESSAVG: 113480 113.163 -69.8896 25.6631 -62.1943 -151.105 24.2949 26.4847 22.0646 56.2842 GPRESSAVG: 113480 117.055 -81.463 28.7629 -61.1478 -155.921 25.6181 29.9515 19.59 57.287 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113480 CPU: 298.366, 0.00257103/step Wall: 298.366, 0.00257103/step, 0.000371371 hours remaining, 208.718750 MB of memory in use. ENERGY: 113480 491.0700 1515.1603 1734.6132 83.1019 -228959.5120 21778.0618 94.9681 0.0000 27969.8141 -175292.7227 242.5687 -203262.5368 -175218.3744 242.6670 157.2387 191.7180 539510.7845 6.1140 6.1406 PRESSURE: 113520 90.7061 2.17662 -1.41668 41.055 -110.225 -45.9571 5.33294 -74.5149 3.12704 GPRESSURE: 113520 127.68 -18.4374 -22.2723 6.86525 -90.2101 -42.5131 65.1541 -67.0908 61.6839 PRESSAVG: 113520 35.483 -9.36492 12.7516 7.94491 33.7221 -47.9108 10.1193 -84.5495 43.6937 GPRESSAVG: 113520 31.915 -4.30906 2.37217 -5.18733 39.8575 -53.9747 3.96521 -84.1637 41.7027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113520 CPU: 298.469, 0.00257413/step Wall: 298.469, 0.00257413/step, 0.000343217 hours remaining, 208.718750 MB of memory in use. ENERGY: 113520 510.8811 1493.1767 1739.6788 79.0629 -228980.2642 21585.0806 90.3009 0.0000 28175.3203 -175306.7629 244.3510 -203482.0832 -175226.7356 243.4398 -5.4639 33.0511 539381.1844 37.6329 37.8250 PRESSURE: 113560 111.67 -5.80425 184.177 51.6547 -416.216 -108.946 110.764 -110.165 33.1197 GPRESSURE: 113560 97.4249 4.29626 150.4 53.6772 -393.268 -140.5 155.632 -90.1289 120.493 PRESSAVG: 113560 99.4088 -35.4652 54.098 21.9715 -147.455 -44.9906 21.1213 -58.622 11.6102 GPRESSAVG: 113560 100.424 -34.351 54.2743 34.7067 -149.27 -47.7001 24.4064 -57.486 13.3265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113560 CPU: 298.572, 0.00257923/step Wall: 298.572, 0.00257923/step, 0.00031524 hours remaining, 208.718750 MB of memory in use. ENERGY: 113560 469.2664 1508.2377 1743.4636 74.5231 -228489.7279 21320.5112 96.0356 0.0000 28003.9629 -175273.7274 242.8649 -203277.6904 -175194.4828 242.6180 -90.4757 -58.4499 539841.9454 -12.1455 -11.8397 PRESSURE: 113600 -3.09278 -65.2817 41.1403 -61.3927 -71.726 -81.5093 -66.0369 -51.5507 57.8043 GPRESSURE: 113600 44.546 -9.4748 -8.3823 -78.4812 -39.941 -71.7754 -5.46466 -42.9769 84.7665 PRESSAVG: 113600 -40.5135 -35.8378 146.149 -17.4895 -5.8052 -96.2863 55.0114 -82.3989 89.2223 GPRESSAVG: 113600 -40.3132 -34.6373 149.787 -28.0954 -6.3576 -92.0977 57.6029 -80.1739 87.8627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113600 CPU: 298.674, 0.00256427/step Wall: 298.674, 0.00256427/step, 0.000284919 hours remaining, 208.718750 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: 113600 503.1991 1513.4185 1730.8148 84.8237 -229038.5682 21704.0516 94.9858 0.0000 28164.5614 -175242.7132 244.2577 -203407.2746 -175169.1851 243.7856 -5.6715 29.7905 539837.4445 14.3012 13.7306 PRESSURE: 113640 -94.8591 140.205 176.992 139.866 114.276 -136.995 156.007 -108.746 -75.4931 GPRESSURE: 113640 -59.4965 102.691 157.977 171.866 117.708 -89.8573 119.335 -105.286 -17.4311 PRESSAVG: 113640 -57.1086 55.4643 139.57 62.6005 65.5483 -77.7928 66.6662 -48.6502 -38.5378 GPRESSAVG: 113640 -54.3848 47.7041 137.199 69.3683 61.912 -70.4545 67.5515 -58.4452 -38.9731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113640 CPU: 298.778, 0.00257764/step Wall: 298.778, 0.00257764/step, 0.000257764 hours remaining, 208.718750 MB of memory in use. ENERGY: 113640 520.2418 1550.9538 1724.7323 73.5107 -228899.4963 21577.8827 101.4682 0.0000 28159.0517 -175191.6551 244.2099 -203350.7069 -175114.5275 243.8854 -18.6921 13.5935 539728.7034 -10.0327 -10.4820 PRESSURE: 113680 109.569 18.1092 -97.7386 -10.4166 -148.231 -94.1387 -4.11396 -107.691 -323.049 GPRESSURE: 113680 143.331 43.7755 -124.059 -13.1662 -96.1718 -98.0906 9.23115 -149.717 -296.527 PRESSAVG: 113680 84.2818 66.8719 -14.9899 46.8176 -124.471 -12.6477 18.1571 2.25791 -46.36 GPRESSAVG: 113680 81.2478 76.5921 -19.1962 45.6773 -122.244 -25.7576 22.1991 13.0042 -45.1498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113680 CPU: 298.88, 0.00256889/step Wall: 298.88, 0.00256889/step, 0.000228346 hours remaining, 208.718750 MB of memory in use. ENERGY: 113680 502.2459 1556.2301 1749.3820 81.3584 -228719.0639 21447.5523 99.5344 0.0000 28239.3719 -175043.3891 244.9065 -203282.7610 -174959.6137 244.5994 -120.5702 -83.1225 540136.6467 -28.8497 -28.7154 PRESSURE: 113720 -83.9551 18.6377 -70.7118 50.7988 -265.357 -56.0835 139.631 -85.4654 112.327 GPRESSURE: 113720 -51.9117 26.4881 -54.8135 123.74 -204.998 -76.464 101.731 17.7215 107.573 PRESSAVG: 113720 118.943 61.0829 -89.8329 54.2482 -114.612 -26.4198 66.3676 -52.5147 4.35296 GPRESSAVG: 113720 120.196 55.7626 -91.287 59.5761 -111.485 -21.734 70.456 -56.0439 -0.890277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113720 CPU: 298.982, 0.00255412/step Wall: 298.982, 0.00255412/step, 0.000198654 hours remaining, 208.718750 MB of memory in use. ENERGY: 113720 494.3810 1569.7852 1744.9110 74.5063 -228692.7838 21502.0553 98.5883 0.0000 28250.0179 -174958.5389 244.9988 -203208.5568 -174877.3435 244.5496 -78.9951 -49.7790 540710.0592 2.8947 2.6071 PRESSURE: 113760 -8.90665 -59.8767 50.2888 -44.9203 4.8093 -11.9939 307.311 -28.835 -35.3238 GPRESSURE: 113760 9.56353 -21.8831 102.326 -100.931 46.0813 27.9399 345.734 -49.3764 13.4781 PRESSAVG: 113760 0.684059 -56.4194 -61.1541 -25.5166 -55.8998 -42.8708 188.977 -73.1892 -49.009 GPRESSAVG: 113760 -2.70986 -49.9876 -54.9652 -30.445 -51.8642 -40.55 185.372 -73.6297 -49.372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113760 CPU: 299.085, 0.00256469/step Wall: 299.085, 0.00256469/step, 0.000170979 hours remaining, 208.718750 MB of memory in use. ENERGY: 113760 512.4740 1476.5350 1743.3258 79.7755 -228557.8256 21469.8764 97.9089 0.0000 28229.0445 -174948.8855 244.8169 -203177.9300 -174871.1724 244.4112 -13.1404 23.0410 540834.3486 -34.7416 -34.6487 PRESSURE: 113800 -46.9608 -103.49 78.8101 -129.854 173.795 21.7583 217.934 -14.7989 117.007 GPRESSURE: 113800 -30.5674 -175.856 -9.45994 -120.766 196.48 -67.7108 240.823 73.5737 169.639 PRESSAVG: 113800 -35.8896 -27.8346 55.1473 -39.8069 -4.55736 -1.26906 248.186 -28.804 69.9963 GPRESSAVG: 113800 -35.578 -40.1281 53.9491 -29.9985 -8.47276 -4.27837 247.998 -24.6217 73.4171 TIMING: 113800 CPU: 299.187, 0.00255527/step Wall: 299.187, 0.00255527/step, 0.000141959 hours remaining, 208.718750 MB of memory in use. ENERGY: 113800 499.9454 1550.7798 1729.7683 67.2844 -228702.4680 21606.5969 98.1591 0.0000 28266.4038 -174883.5302 245.1409 -203149.9341 -174806.3781 244.7213 81.2803 111.8504 540172.4806 9.8498 9.7888 PRESSURE: 113840 -85.4775 59.7429 75.6629 37.1365 44.8069 -91.5188 106.374 -91.6558 -128.867 GPRESSURE: 113840 -37.2369 69.7851 117.864 -9.4791 95.9728 -97.0434 40.7922 -74.7422 -131.112 PRESSAVG: 113840 -53.9417 20.3888 3.15205 -2.20681 88.0027 -79.349 86.3043 -97.3485 -51.8043 GPRESSAVG: 113840 -53.1204 17.9481 -8.10036 -8.80562 90.2591 -78.0039 90.8355 -101.492 -54.6173 TIMING: 113840 CPU: 299.29, 0.00256689/step Wall: 299.29, 0.0025669/step, 0.000114084 hours remaining, 208.718750 MB of memory in use. ENERGY: 113840 481.5788 1497.8623 1717.0781 80.8708 -228640.3514 21436.5748 106.3781 0.0000 28431.1139 -174888.8946 246.5694 -203320.0085 -174807.8471 245.2587 -56.5126 -24.1253 540624.2550 -5.9144 -5.8262 PRESSURE: 113880 -35.7034 -94.5467 46.0246 -85.4349 111.245 -72.3676 63.3755 -84.1559 -9.51954 GPRESSURE: 113880 13.4754 -186.079 37.8465 -24.5948 128.379 -59.6725 64.9115 -99.7129 27.1344 PRESSAVG: 113880 -32.6613 -3.55738 94.0122 -16.1266 29.5523 -117.33 101.649 -119.825 -74.5167 GPRESSAVG: 113880 -31.9004 8.30685 107.253 -23.9634 24.4285 -112.633 87.4419 -124.494 -70.3111 TIMING: 113880 CPU: 299.392, 0.0025591/step Wall: 299.392, 0.0025591/step, 8.53034e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 113880 523.4142 1513.9747 1751.7898 83.4586 -228530.9479 21496.8786 94.3761 0.0000 28264.1150 -174802.9409 245.1211 -203067.0559 -174725.3849 245.5180 22.0075 56.3296 540575.6609 -25.8752 -25.9277 PRESSURE: 113920 -84.4529 46.1593 -90.0406 59.1957 287.211 -172.551 -82.4374 -150.587 208.225 GPRESSURE: 113920 -41.5327 10.7123 -4.29822 42.0016 305.277 -91.5893 -14.5324 -215.82 242.681 PRESSAVG: 113920 -26.4174 -47.9648 48.847 -27.5499 30.8156 -116.93 68.7573 -118.718 60.8471 GPRESSAVG: 113920 -28.357 -50.0609 54.8488 -18.8709 28.2624 -118.292 70.7616 -118.919 65.2862 TIMING: 113920 CPU: 299.495, 0.00257872/step Wall: 299.495, 0.00257872/step, 5.73049e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 113920 468.8391 1542.9048 1739.8455 81.6128 -228466.6431 21690.4746 100.9777 0.0000 28114.7651 -174727.2236 243.8258 -202841.9887 -174649.5913 244.7895 136.9942 168.8086 540302.3758 21.7484 21.7305 PRESSURE: 113960 -404.479 -142.352 -37.8628 -201.866 -226.391 -10.8021 -62.9616 16.03 -451.946 GPRESSURE: 113960 -400.752 -121.735 -22.4005 -226.983 -201.101 91.2175 -21.2256 -110.964 -384.525 PRESSAVG: 113960 -71.3363 -54.6958 -73.1466 -71.2534 39.0747 -149.557 -78.5305 -116.281 26.0847 GPRESSAVG: 113960 -68.6985 -61.0664 -80.1813 -67.8092 44.6839 -150.4 -77.531 -111.681 17.5554 TIMING: 113960 CPU: 299.598, 0.00256285/step Wall: 299.598, 0.00256285/step, 2.84761e-05 hours remaining, 208.718750 MB of memory in use. ENERGY: 113960 530.5976 1566.0189 1731.3754 82.1992 -228084.6435 21095.1975 100.2815 0.0000 28282.9753 -174695.9981 245.2846 -202978.9734 -174619.5710 244.8301 -360.9385 -328.7926 540465.2341 -2.0590 -2.1531 PRESSURE: 114000 66.7393 20.8752 64.3403 -73.2845 -10.4575 -97.7049 36.7768 -107.725 19.4391 GPRESSURE: 114000 99.7819 -20.5059 61.2018 -64.7743 36.7997 -84.8173 -33.7282 -154.996 46.136 PRESSAVG: 114000 -50.318 -54.7567 63.7144 -131.291 22.8361 -21.3309 25.0632 -11.9905 4.46718 GPRESSAVG: 114000 -53.4865 -48.0102 68.8347 -135.183 21.2974 -26.4772 23.3678 -13.8404 9.97179 TIMING: 114000 CPU: 299.702, 0.00260165/step Wall: 299.702, 0.00260165/step, 0 hours remaining, 208.718750 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: 114000 550.1803 1529.6788 1741.9667 86.5578 -228430.3945 21419.3826 96.2653 0.0000 28367.2426 -174639.1205 246.0154 -203006.3631 -174566.3006 245.8648 25.2403 60.9059 539361.0136 -7.6716 -7.4058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 249 TCL: Setting parameter langevinpistontemp to 249 TCL: Running for 600 steps PRESSURE: 114000 66.5199 22.6918 64.4155 -71.4677 -5.4076 -97.2187 36.8517 -107.239 21.9635 GPRESSURE: 114000 99.2404 -20.7977 61.6965 -65.0659 36.6394 -83.8783 -33.2338 -154.058 45.4129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114000 550.1803 1529.6788 1741.9667 86.5578 -228430.3948 21419.3826 96.2653 0.0000 28366.3970 -174639.9663 246.0081 -203006.3633 -174562.8715 246.0081 27.6919 60.4309 539361.0136 27.6919 60.4309 PRESSURE: 114040 -99.6895 171.567 108.684 78.8273 11.3683 -48.0479 88.4166 -58.3141 59.2278 GPRESSURE: 114040 -112.091 180.528 125.2 57.793 116.347 -81.2727 55.1263 -29.0393 73.6296 PRESSAVG: 114040 -35.7426 71.4205 16.1161 -24.8639 -93.3874 -104.948 -4.56724 -113.673 102.397 GPRESSAVG: 114040 -36.0918 71.1463 17.7158 -31.4024 -92.5948 -98.8593 -3.91832 -107.114 100.937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114040 CPU: 300.045, 0.00255967/step Wall: 300.045, 0.00255967/step, 0.000398171 hours remaining, 208.843750 MB of memory in use. ENERGY: 114040 496.5073 1518.7625 1744.8286 76.9228 -228299.9983 21424.0705 100.9758 0.0000 28325.1809 -174612.7499 245.6507 -202937.9308 -174530.2700 244.9301 -9.6978 25.9619 539461.2045 -8.9111 -9.2500 PRESSURE: 114080 -289.464 -47.6608 42.3408 -139.706 -369.787 -2.35179 85.558 28.9533 -316.329 GPRESSURE: 114080 -277.385 -64.2682 85.2845 -181.344 -317.863 -22.7147 58.9923 -41.1725 -274.54 PRESSAVG: 114080 -20.8717 38.901 53.6001 -57.5605 -47.4064 9.03367 57.6349 15.4281 -35.6673 GPRESSAVG: 114080 -17.5972 30.9164 50.8729 -58.1597 -49.5847 15.6573 64.9037 7.95167 -36.0378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114080 CPU: 300.148, 0.00256534/step Wall: 300.148, 0.00256534/step, 0.000370549 hours remaining, 208.843750 MB of memory in use. ENERGY: 114080 513.3181 1520.2256 1759.9095 95.0438 -228135.3886 21177.3455 111.7406 0.0000 28421.1993 -174536.6062 246.4834 -202957.8054 -174459.4139 245.4442 -325.1932 -289.9293 540012.5106 -34.6485 -34.4066 PRESSURE: 114120 164.538 -119.186 183.241 -154.893 -148.532 -202.712 263.741 -139.78 61.4376 GPRESSURE: 114120 174.309 -56.2464 147.605 -166.303 -77.3829 -156.481 282.772 -196.138 76.3907 PRESSAVG: 114120 -27.8229 9.06119 32.9929 -57.9957 -105.169 -144.171 92.8805 -89.1072 108.398 GPRESSAVG: 114120 -29.4499 9.13284 31.7138 -60.9737 -100.329 -152.025 89.0929 -95.7217 105.163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114120 CPU: 300.251, 0.00256877/step Wall: 300.251, 0.00256877/step, 0.000342502 hours remaining, 208.843750 MB of memory in use. ENERGY: 114120 531.5395 1479.7183 1764.5218 96.0817 -228467.6824 21632.2963 106.1191 0.0000 28310.0265 -174547.3793 245.5192 -202857.4058 -174460.5512 245.0320 25.8147 57.7723 538755.0398 -8.1979 -8.2052 PRESSURE: 114160 -169.792 39.2808 -36.0982 101.402 65.8288 -19.8933 56.1153 54.463 -58.7806 GPRESSURE: 114160 -163.067 -0.38377 -85.2107 160.189 121.295 -47.5183 173.323 99.7256 -12.4544 PRESSAVG: 114160 -21.004 29.3148 62.7289 35.9575 60.877 -98.9258 155.394 -33.7643 139.995 GPRESSAVG: 114160 -16.2569 33.8955 65.3124 42.9282 53.8224 -105.588 152.217 -21.92 140.815 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114160 CPU: 300.354, 0.00257664/step Wall: 300.354, 0.00257665/step, 0.000314923 hours remaining, 208.843750 MB of memory in use. ENERGY: 114160 536.7079 1518.6403 1744.5172 88.1394 -228449.3505 21546.6919 105.1941 0.0000 28390.6206 -174518.8391 246.2182 -202909.4597 -174435.3921 244.8627 -54.2479 -18.0754 538560.7807 59.9559 59.4601 PRESSURE: 114200 -83.1392 -3.61962 81.3761 51.7477 -308.347 -280.787 146.468 -168.481 -169.384 GPRESSURE: 114200 -56.9459 4.80861 42.8752 98.9727 -281.329 -227.132 196.7 -183.509 -105.153 PRESSAVG: 114200 -74.6039 88.8911 47.1333 155.632 -56.3432 -131.405 120.404 -40.4359 86.5096 GPRESSAVG: 114200 -75.7971 92.478 45.1432 157.248 -49.8158 -127.167 123.186 -40.6232 80.4283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114200 CPU: 300.456, 0.00257133/step Wall: 300.456, 0.00257133/step, 0.000285703 hours remaining, 208.843750 MB of memory in use. ENERGY: 114200 510.3577 1529.4263 1735.1627 87.1455 -228144.0449 21348.2753 110.0258 0.0000 28402.0491 -174421.6026 246.3173 -202823.6517 -174339.3127 245.8527 -186.9567 -147.8093 540104.1794 -14.8125 -15.0616 PRESSURE: 114240 -157.622 -5.86455 -21.758 27.1495 -269.369 -180.207 22.934 -114.554 -187.139 GPRESSURE: 114240 -112.541 43.3004 26.3536 -24.0019 -205.193 -185.773 71.826 -101.857 -189.692 PRESSAVG: 114240 -42.5507 42.7669 17.4091 102.319 -120.005 -159.461 69.0598 -57.6903 88.2511 GPRESSAVG: 114240 -42.9986 40.6506 16.428 101.995 -120.81 -161.977 74.7345 -56.4643 89.4085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114240 CPU: 300.56, 0.00258251/step Wall: 300.56, 0.00258251/step, 0.000258251 hours remaining, 208.843750 MB of memory in use. ENERGY: 114240 519.2842 1556.6424 1741.7041 101.1513 -227703.1665 21034.3687 96.2912 0.0000 28212.3935 -174441.3310 244.6725 -202653.7245 -174360.3011 245.9188 -204.7100 -169.1420 540881.9332 -24.7683 -24.7999 PRESSURE: 114280 57.3216 26.9976 -122.577 -16.9173 -97.7795 -182.503 3.83838 -238.272 -66.3687 GPRESSURE: 114280 73.4409 8.73913 -191.862 -14.9933 -49.4467 -130.644 53.3129 -236.617 -21.9939 PRESSAVG: 114280 86.1397 -42.3878 -42.0923 -42.3495 -137.745 -125.608 43.1632 -117.432 -36.3123 GPRESSAVG: 114280 87.8873 -43.6218 -36.2394 -40.384 -140.44 -115.78 37.7022 -124.153 -33.1695 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114280 CPU: 300.663, 0.00257199/step Wall: 300.663, 0.00257199/step, 0.000228622 hours remaining, 208.843750 MB of memory in use. ENERGY: 114280 502.7580 1509.9219 1736.1698 91.9755 -227925.6352 21159.9039 98.4761 0.0000 28462.2155 -174364.2145 246.8391 -202826.4300 -174279.5053 246.0019 -35.6089 0.6668 540617.5154 -29.3060 -28.5742 PRESSURE: 114320 129.708 4.91005 -40.5113 -140.944 39.4989 139.055 17.6867 -10.8141 -106.91 GPRESSURE: 114320 176.569 20.9969 -94.9611 -136.766 95.1787 146.034 85.8792 16.1287 -104.842 PRESSAVG: 114320 3.39848 42.2812 -49.5977 -71.1743 -33.5872 -17.8577 60.0128 -128.482 10.8713 GPRESSAVG: 114320 3.3687 32.1997 -64.7952 -66.492 -32.3184 -26.6819 60.6162 -124.612 10.0169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114320 CPU: 300.766, 0.00257431/step Wall: 300.766, 0.00257431/step, 0.000200224 hours remaining, 208.843750 MB of memory in use. ENERGY: 114320 508.2495 1511.8357 1744.9215 73.7868 -228103.9169 21432.1382 99.3387 0.0000 28381.1944 -174352.4520 246.1364 -202733.6464 -174270.1657 245.9426 20.7656 55.6350 540364.9635 -6.4391 -6.3110 PRESSURE: 114360 5.65066 80.4448 145.902 -40.957 -212.65 34.5038 101.079 -106.521 102.143 GPRESSURE: 114360 -4.77027 55.6867 58.1468 6.13833 -128.473 61.5714 135.041 -14.1465 141.961 PRESSAVG: 114360 44.2933 73.6708 108.688 -60.3858 4.65752 110.327 106.944 -41.5946 19.2413 GPRESSAVG: 114360 46.7464 85.1899 121.599 -61.9667 1.04557 114.193 109.834 -40.8445 20.5889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114360 CPU: 300.868, 0.00256589/step Wall: 300.868, 0.00256589/step, 0.000171059 hours remaining, 208.843750 MB of memory in use. ENERGY: 114360 493.8385 1577.0124 1740.0460 80.8966 -227969.1927 21258.5897 102.2221 0.0000 28382.9269 -174333.6605 246.1515 -202716.5875 -174254.4507 245.8725 -34.9521 2.9061 540543.9405 22.7307 22.7936 PRESSURE: 114400 -125.271 76.2272 -10.8993 -5.6235 0.212528 23.5503 -60.8582 -74.2821 16.2914 GPRESSURE: 114400 -84.0027 93.5139 -57.8226 9.02852 16.3127 34.9776 -108.017 -51.3014 49.7118 PRESSAVG: 114400 -39.8143 104.092 10.459 5.49887 -22.0638 106.748 -42.9952 -20.005 47.6786 GPRESSAVG: 114400 -46.6712 106.913 15.8324 4.01531 -20.0682 100.789 -52.6473 -22.4779 51.3755 TIMING: 114400 CPU: 300.971, 0.00257778/step Wall: 300.971, 0.00257779/step, 0.00014321 hours remaining, 208.843750 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: 114400 502.4380 1551.2443 1746.6398 84.1391 -227932.3987 21395.2131 99.3433 0.0000 28286.5309 -174266.8500 245.3155 -202553.3810 -174181.2008 245.4459 -36.2556 -5.9927 540863.9716 -4.7332 -5.1213 PRESSURE: 114440 -75.7597 -41.958 -136.924 -48.0079 -274.603 28.0184 -128.842 25.2666 186.96 GPRESSURE: 114440 28.0462 26.3131 -209.75 -154.395 -269.477 45.0294 -51.6825 122.819 195.953 PRESSAVG: 114440 -27.8451 -22.6454 -36.4224 -77.0433 -93.7845 113.271 -54.7811 63.1444 131.27 GPRESSAVG: 114440 -20.8244 -23.7031 -46.3663 -77.328 -96.8423 118.295 -52.1701 65.0284 128.761 TIMING: 114440 CPU: 301.074, 0.00257775/step Wall: 301.074, 0.00257775/step, 0.000114567 hours remaining, 208.843750 MB of memory in use. ENERGY: 114440 485.8417 1533.4379 1748.6216 80.2752 -227738.2373 21262.8906 93.5428 0.0000 28301.6442 -174231.9834 245.4465 -202533.6276 -174154.0812 246.2657 -54.4675 -15.1594 540896.5016 3.2136 3.6982 PRESSURE: 114480 -257.697 234.971 -5.15852 239.494 -180.888 60.4349 -27.5561 142.638 0.340278 GPRESSURE: 114480 -181.312 300.242 -25.4694 164.913 -153.891 81.6202 -77.7862 138.302 1.18825 PRESSAVG: 114480 19.535 77.4663 -35.926 82.3419 29.4215 33.0152 -52.0548 79.4449 32.0684 GPRESSAVG: 114480 18.7766 76.5645 -35.7589 83.3961 31.9589 28.7409 -48.764 75.1484 29.6021 TIMING: 114480 CPU: 301.178, 0.00257768/step Wall: 301.178, 0.00257768/step, 8.59228e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 114480 489.7022 1569.1208 1759.2603 74.7793 -227611.0199 21179.9685 91.3921 0.0000 28269.3361 -174177.4606 245.1663 -202446.7967 -174096.7414 245.8068 -146.0813 -111.3383 541365.3997 27.0083 26.7792 PRESSURE: 114520 -57.5845 60.1528 -10.0048 63.5363 85.0389 184.324 -25.254 303.563 30.1701 GPRESSURE: 114520 -79.2866 9.49795 77.8006 105.089 175.39 247.537 -90.4533 349.292 72.6171 PRESSAVG: 114520 -73.4604 138.343 1.49942 138.702 -5.75179 101.833 -20.8713 202.375 56.129 GPRESSAVG: 114520 -71.0274 133.888 -4.76366 137.587 -5.82894 105.56 -20.6223 200.782 54.0205 TIMING: 114520 CPU: 301.281, 0.00258487/step Wall: 301.281, 0.00258487/step, 5.74415e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 114520 492.0987 1540.3591 1731.9761 86.4219 -227964.6827 21470.3359 97.7576 0.0000 28324.9315 -174220.8020 245.6485 -202545.7335 -174142.1568 245.7295 19.2081 56.2402 540527.6714 -7.6944 -7.6119 PRESSURE: 114560 -50.4754 30.2571 -24.1274 145.577 -32.0996 -46.1012 -41.4155 89.2169 -17.6581 GPRESSURE: 114560 18.6882 45.2494 31.1034 140.207 -19.0711 -134.626 -73.8412 137.888 13.7339 PRESSAVG: 114560 14.0496 25.26 22.925 83.5975 93.0285 33.3876 10.4695 164.081 -45.1686 GPRESSAVG: 114560 12.115 34.9082 27.0616 86.6969 87.3123 40.6942 12.3841 161.353 -36.3799 TIMING: 114560 CPU: 301.384, 0.00257447/step Wall: 301.384, 0.00257447/step, 2.86053e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 114560 499.7995 1549.2932 1730.8610 81.9403 -227766.3079 21241.9423 100.2757 0.0000 28411.1396 -174151.0563 246.3961 -202562.1959 -174071.0880 246.8229 -33.4110 4.4503 540717.4473 20.6365 21.0158 PRESSURE: 114600 -24.3668 -34.0866 -177.626 165.557 145.13 -123.431 -103.462 -17.6023 -50.5048 GPRESSURE: 114600 13.9651 -14.4197 -162.704 135.096 199.433 -69.1473 -106.531 -92.8301 -40.9251 PRESSAVG: 114600 -34.8649 14.5658 -93.2527 174.39 13.6081 -63.4657 -80.1294 57.9212 15.8793 GPRESSAVG: 114600 -37.7376 19.3653 -88.2659 167.705 21.2772 -75.5235 -83.9186 60.5669 10.1606 TIMING: 114600 CPU: 301.487, 0.00258692/step Wall: 301.487, 0.00258693/step, 0 hours remaining, 208.843750 MB of memory in use. ENERGY: 114600 496.4855 1563.1705 1727.0180 84.2367 -228059.3354 21445.2708 105.8301 0.0000 28416.7308 -174220.5930 246.4446 -202637.3238 -174137.8506 246.0942 23.4196 57.4910 541126.3920 -1.7925 -2.0999 TCL: Setting parameter langevintemp to 250 TCL: Setting parameter langevinpistontemp to 250 TCL: Running for 600 steps PRESSURE: 114600 -27.1031 -33.2967 -172.894 166.347 143.515 -123.282 -98.7301 -17.4534 -47.1727 GPRESSURE: 114600 13.0887 -14.9656 -162.297 134.55 199.88 -68.9752 -106.124 -92.6576 -40.3107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 114600 496.4855 1563.1705 1727.0180 84.2367 -228059.3361 21445.2708 105.8301 0.0000 28415.8719 -174221.4526 246.4372 -202637.3245 -174140.4907 246.4372 23.0798 57.5527 541126.3920 23.0798 57.5527 PRESSURE: 114640 -114.307 -74.8851 -83.7572 69.285 267.081 -7.48996 52.7403 24.2088 -59.8895 GPRESSURE: 114640 -91.4924 -59.2825 -65.8627 118.183 319.103 13.5684 158.777 -2.45768 -18.19 PRESSAVG: 114640 -18.8371 -58.4196 -61.5177 122.869 153.54 -55.3951 55.2015 16.3125 -16.3874 GPRESSAVG: 114640 -17.522 -58.8519 -63.9837 125.982 153.401 -56.5331 55.5799 17.8599 -16.8948 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114640 CPU: 301.596, 0.00258298/step Wall: 301.596, 0.00258298/step, 0.000401798 hours remaining, 208.843750 MB of memory in use. ENERGY: 114640 476.9298 1534.4111 1732.0801 81.2367 -228143.3910 21463.7504 99.4228 0.0000 28534.2191 -174221.3409 247.4635 -202755.5600 -174138.6209 246.0804 30.9615 69.8067 540494.9251 39.4386 39.6612 PRESSURE: 114680 -83.7413 -151.512 -160.843 -142.121 0.93814 -12.1096 -93.6278 -79.0503 -139.682 GPRESSURE: 114680 -25.3361 -222.512 -194.528 -86.5579 -14.7879 -26.0927 -16.0722 -86.5112 -83.1189 PRESSAVG: 114680 -69.1416 -67.9398 -62.3408 -8.75886 179.541 73.0842 49.0295 52.2148 -38.4958 GPRESSAVG: 114680 -75.1228 -74.4347 -64.1593 -13.1694 185.567 73.207 53.0858 47.1994 -39.2387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114680 CPU: 301.699, 0.00256931/step Wall: 301.699, 0.00256931/step, 0.000371123 hours remaining, 208.843750 MB of memory in use. ENERGY: 114680 513.6583 1524.6354 1723.2038 77.3636 -227681.5607 21218.2022 90.0341 0.0000 28268.2082 -174266.2551 245.1566 -202534.4633 -174186.3514 245.8303 -74.1618 -41.0809 540464.0640 23.9678 23.7353 PRESSURE: 114720 -24.1147 31.0965 -12.2554 -41.7303 15.4356 9.44513 31.9811 -58.5673 24.9652 GPRESSURE: 114720 18.4759 16.5286 74.0633 -1.1153 58.6297 56.7832 32.6967 -46.3062 58.9749 PRESSAVG: 114720 113.332 -88.3973 -55.8897 -130.356 43.2078 81.2674 -9.89482 8.61063 -156.637 GPRESSAVG: 114720 120.242 -88.9767 -58.2196 -127.229 32.5978 85.3422 -14.1972 16.2631 -153.911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114720 CPU: 301.803, 0.00259198/step Wall: 301.803, 0.00259198/step, 0.000345597 hours remaining, 208.843750 MB of memory in use. ENERGY: 114720 509.8878 1512.8295 1726.6753 82.7436 -227761.7379 21354.6319 95.5815 0.0000 28229.8800 -174249.5083 244.8242 -202479.3883 -174171.9662 245.7983 5.4287 45.3602 540572.8557 -0.0326 -0.3570 PRESSURE: 114760 -64.8718 -40.1152 41.9966 -94.0708 -163.927 201.707 74.1307 191.032 -275.47 GPRESSURE: 114760 -29.7345 -15.2088 44.1627 -128.958 -84.4734 152.658 58.003 206.468 -296.162 PRESSAVG: 114760 141.099 -72.3479 -111.968 -141.809 28.7469 63.7016 -66.8585 16.6792 -153.555 GPRESSAVG: 114760 135.994 -64.887 -106.417 -139.914 36.9598 62.6744 -67.9708 17.5087 -156.919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114760 CPU: 301.906, 0.00256927/step Wall: 301.906, 0.00256927/step, 0.000314021 hours remaining, 208.843750 MB of memory in use. ENERGY: 114760 511.3135 1555.9362 1729.8857 83.7777 -227688.2679 21150.8264 102.5154 0.0000 28426.1257 -174127.8873 246.5261 -202554.0130 -174044.6315 246.3973 -168.0895 -136.7900 540667.4178 5.4305 5.3451 PRESSURE: 114800 -143.963 173.104 -204.722 198.174 -364.106 -99.6604 -189.299 -64.9053 -46.941 GPRESSURE: 114800 -127.02 192.545 -176.533 68.7099 -250.464 -48.3882 -146.363 7.53885 -61.3895 PRESSAVG: 114800 33.5606 -10.1651 96.8212 -34.3892 -64.0849 6.49078 119.329 21.5084 -77.5409 GPRESSAVG: 114800 33.7127 -16.6697 89.0718 -42.3056 -65.1443 12.0217 129.175 13.1557 -77.7829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114800 CPU: 302.008, 0.00255972/step Wall: 302.008, 0.00255972/step, 0.000284413 hours remaining, 208.843750 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: 114800 508.5382 1527.7936 1755.0038 89.6285 -227747.2704 21166.5981 102.1281 0.0000 28453.0817 -174144.4984 246.7599 -202597.5801 -174065.1013 246.7525 -185.0035 -146.2910 540785.5662 -36.0217 -36.4048 PRESSURE: 114840 -88.0226 -127.619 242.071 -29.4386 165.826 65.6001 276.431 101.885 272.998 GPRESSURE: 114840 9.36956 -209.121 323.496 20.7957 170.102 -38.0931 257.643 139.803 250.559 PRESSAVG: 114840 69.1114 -29.1609 -26.1113 33.8393 -166.926 -84.4252 -7.59435 -49.9021 67.1698 GPRESSAVG: 114840 73.7876 -27.5661 -22.9267 44.7035 -174.66 -94.7555 -8.99931 -43.1294 70.826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114840 CPU: 302.111, 0.00256565/step Wall: 302.111, 0.00256565/step, 0.000256565 hours remaining, 208.843750 MB of memory in use. ENERGY: 114840 481.5619 1547.6542 1737.2417 86.5885 -227896.7370 21468.5528 91.2760 0.0000 28333.3549 -174150.5071 245.7215 -202483.8620 -174066.6023 246.8236 116.9338 143.3436 540519.1030 -10.2148 -10.0154 PRESSURE: 114880 -309.902 -36.9125 41.3071 18.2325 -58.3741 -49.293 91.3091 12.6081 -416.702 GPRESSURE: 114880 -236.559 -70.8234 28.2008 -2.53034 -61.273 -103.816 74.3648 65.3233 -383.8 PRESSAVG: 114880 -38.4011 -110.856 77.1168 -30.5632 38.9455 49.2487 124.923 99.4713 -57.3444 GPRESSAVG: 114880 -36.8152 -110.36 83.0956 -33.5992 40.1 39.7789 117.386 106.175 -59.9191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114880 CPU: 302.213, 0.00256041/step Wall: 302.213, 0.00256041/step, 0.000227592 hours remaining, 208.843750 MB of memory in use. ENERGY: 114880 512.2721 1539.9055 1730.5078 87.7434 -227518.5023 20999.1104 92.8001 0.0000 28417.8533 -174138.3099 246.4544 -202556.1632 -174066.9166 246.6553 -261.6594 -227.2106 541471.5929 -18.9333 -18.8781 PRESSURE: 114920 111.682 93.6621 81.1691 135.489 -144.1 94.3836 95.7171 148.968 67.4727 GPRESSURE: 114920 126.506 122.502 40.4568 167.627 -65.817 62.8187 157.873 177.897 65.1552 PRESSAVG: 114920 -95.9107 74.8197 47.2905 119.487 124.058 -43.2339 71.7214 19.7077 -54.5711 GPRESSAVG: 114920 -96.7499 75.03 45.3365 117.525 129.415 -30.5968 68.8144 14.5483 -58.7191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114920 CPU: 302.315, 0.0025589/step Wall: 302.315, 0.0025589/step, 0.000199026 hours remaining, 208.843750 MB of memory in use. ENERGY: 114920 496.3251 1515.2087 1751.8490 80.0238 -227736.6551 21338.2691 106.0885 0.0000 28329.0523 -174119.8387 245.6842 -202448.8910 -174042.8976 246.0987 11.6851 41.9480 540703.6694 -8.8079 -8.6847 PRESSURE: 114960 -111.086 87.794 -84.5447 96.8416 -81.3905 22.8954 -64.6921 100.033 -55.3063 GPRESSURE: 114960 -58.0145 55.4181 -72.6514 122.323 -18.8188 49.4613 -90.9239 117.943 -63.7133 PRESSAVG: 114960 26.0098 -31.9867 18.5743 1.98224 -84.9245 -12.4815 35.5195 51.4539 -18.1262 GPRESSAVG: 114960 26.9452 -32.2319 19.1699 0.307198 -91.5186 -14.8511 39.6741 56.2003 -13.0387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114960 CPU: 302.418, 0.00256073/step Wall: 302.418, 0.00256073/step, 0.000170715 hours remaining, 208.843750 MB of memory in use. ENERGY: 114960 528.6441 1552.2540 1744.8583 97.3850 -227812.9954 21324.2555 103.8794 0.0000 28413.5487 -174048.1703 246.4170 -202461.7190 -173972.7442 246.5317 -82.5943 -46.8489 540186.8394 -25.6803 -25.8707 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 115000 109.442 98.8409 177.922 9.19729 -106.82 -34.89 78.9222 53.7654 147.87 GPRESSURE: 115000 158.454 140.556 131.279 -43.2685 -93.633 -26.1796 102.87 -6.53617 192.71 PRESSAVG: 115000 131.834 60.5548 142.258 23.1838 -65.9396 -36.7763 104.674 56.3646 0.366705 GPRESSAVG: 115000 131.77 56.0865 139.753 26.2829 -64.8636 -40.0301 114.205 59.407 0.628627 TIMING: 115000 CPU: 302.565, 0.0036856/step Wall: 302.565, 0.0036856/step, 0.000204755 hours remaining, 208.843750 MB of memory in use. ENERGY: 115000 521.0104 1534.5423 1738.6384 92.6316 -227804.3630 21256.1779 100.0756 0.0000 28501.5273 -174059.7597 247.1800 -202561.2870 -173979.6211 246.6267 50.1643 85.8438 539542.4173 22.0870 22.5118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115040 -116.123 169.463 -50.5514 60.9649 106.621 -130.244 -164.417 -83.0342 69.0957 GPRESSURE: 115040 -62.362 130.247 -8.33486 70.7159 113.34 -120.033 -213.036 -16.4961 105.017 PRESSAVG: 115040 -113.69 32.046 -16.082 -80.6128 -104.629 -11.2592 -121.989 52.3166 244.016 GPRESSAVG: 115040 -114.526 32.0602 -14.8747 -83.8717 -100.389 -10.4751 -126.36 41.0538 241.006 TIMING: 115040 CPU: 302.682, 0.00293006/step Wall: 302.682, 0.00293007/step, 0.000130225 hours remaining, 208.843750 MB of memory in use. ENERGY: 115040 525.9487 1572.7566 1734.9678 78.3181 -227900.6198 21426.3283 90.6667 0.0000 28348.9992 -174122.6343 245.8572 -202471.6335 -174043.3748 246.9329 19.8644 51.9983 540249.8208 8.5654 8.6970 PRESSURE: 115080 -271.76 70.1484 -87.0039 -18.5471 -53.9313 -111.441 -178.941 -81.3226 -270.288 GPRESSURE: 115080 -270.886 46.893 25.2452 54.4645 0.854947 -135.256 -218.698 -81.9409 -214.14 PRESSAVG: 115080 -57.1862 58.396 23.8404 -43.4443 98.1236 -75.3821 -88.6383 -34.2522 -8.33896 GPRESSAVG: 115080 -62.5942 59.3213 21.0578 -42.1931 98.9975 -80.3044 -93.4363 -31.6119 -2.43563 TIMING: 115080 CPU: 302.785, 0.002566/step Wall: 302.785, 0.002566/step, 8.55333e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 115080 523.5002 1552.4569 1730.0788 80.4295 -227757.8219 21186.6336 99.3576 0.0000 28420.6044 -174164.7608 246.4782 -202585.3652 -174084.9138 246.7287 -198.6599 -161.3905 540512.9784 10.8662 11.3225 PRESSURE: 115120 -462.375 180.01 85.5725 150.434 -270.486 54.2545 52.2235 52.8775 19.7347 GPRESSURE: 115120 -421.658 171.868 75.7406 145.453 -233.52 45.5254 75.7033 38.054 61.3228 PRESSAVG: 115120 -235.885 89.032 -7.08306 24.1806 103.47 -20.5158 -60.1549 -6.59346 133.054 GPRESSAVG: 115120 -234.544 93.9692 -6.9198 20.1765 101.954 -11.7094 -59.1807 -9.50817 134.106 TIMING: 115120 CPU: 302.888, 0.00256091/step Wall: 302.888, 0.00256091/step, 5.69092e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 115120 515.4581 1527.7342 1726.5204 79.4116 -227737.1016 21177.5490 95.4810 0.0000 28421.8433 -174193.1040 246.4890 -202614.9473 -174108.6790 246.6114 -237.7088 -197.9518 540723.4416 0.2130 0.5053 PRESSURE: 115160 -299.648 84.5848 91.2379 82.5502 -23.8784 -100.726 84.9716 -140.187 -2.8381 GPRESSURE: 115160 -262.274 149.071 47.5368 73.1906 18.353 -123.794 156.854 -159.687 26.3982 PRESSAVG: 115160 -107.055 36.1173 -18.3086 35.2311 -1.55394 -95.9452 -39.1847 -127.141 86.5647 GPRESSAVG: 115160 -109.814 39.2075 -12.8419 30.7836 2.7723 -98.1743 -35.4457 -122.397 85.3919 TIMING: 115160 CPU: 302.99, 0.00256315/step Wall: 302.99, 0.00256315/step, 2.84795e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 115160 473.4523 1530.3010 1747.4001 82.8196 -227500.1956 21130.3019 105.0160 0.0000 28285.8270 -174145.0778 245.3094 -202430.9048 -174060.9333 246.1910 -108.7883 -72.5076 541588.0514 -7.3480 -7.2168 PRESSURE: 115200 150.293 80.6743 57.8966 0.348473 -7.62298 -164.022 69.7059 -221.358 156.948 GPRESSURE: 115200 179.91 75.7037 -5.81186 21.6894 51.3647 -217.062 27.9648 -269.611 173.38 PRESSAVG: 115200 -26.359 178.384 68.7078 134.945 105.082 -17.3324 71.5744 -67.0144 -58.9958 GPRESSAVG: 115200 -22.9499 172.057 70.7371 138.601 101.752 -8.19817 63.7806 -67.5564 -58.6837 TIMING: 115200 CPU: 303.093, 0.00256125/step Wall: 303.093, 0.00256125/step, 0 hours remaining, 208.843750 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: 115200 502.6716 1532.0241 1763.4312 93.3177 -228066.9559 21575.4585 96.0677 0.0000 28341.7688 -174162.2162 245.7945 -202503.9850 -174081.6455 245.9598 99.8726 134.8851 540300.4589 6.5759 6.7060 TCL: Setting parameter langevintemp to 251 TCL: Setting parameter langevinpistontemp to 251 TCL: Running for 600 steps PRESSURE: 115200 154.429 82.8078 55.9192 2.48184 -5.68186 -164.27 67.7283 -221.606 158.537 GPRESSURE: 115200 179.661 75.4607 -6.50872 21.4463 50.9841 -216.156 27.2677 -268.705 173.696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 115200 502.6716 1532.0241 1763.4312 93.3177 -228066.9559 21575.4586 96.0677 0.0000 28340.9067 -174163.0782 245.7870 -202503.9849 -174082.0125 245.7870 102.4281 134.7804 540300.4589 102.4281 134.7804 PRESSURE: 115240 46.7036 -58.7985 78.3211 -155.752 -100.384 14.2505 142.832 33.6188 -143.89 GPRESSURE: 115240 73.4607 -16.5135 -51.8765 -175.333 -80.988 -16.0184 202.106 35.8633 -79.4968 PRESSAVG: 115240 -43.8885 -39.8496 47.0362 -136.693 -98.5225 11.1208 92.8205 -9.62743 136.996 GPRESSAVG: 115240 -41.8903 -45.4321 36.9298 -128.054 -99.0112 3.45646 93.8247 -12.9565 135.373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115240 CPU: 303.202, 0.0025803/step Wall: 303.202, 0.0025803/step, 0.00040138 hours remaining, 208.843750 MB of memory in use. ENERGY: 115240 514.6201 1549.7085 1724.7415 82.4795 -227772.1482 21247.9232 95.2557 0.0000 28433.0091 -174124.4107 246.5858 -202557.4198 -174046.0341 246.2075 -65.8567 -29.0080 541094.1306 -1.8049 -1.8427 PRESSURE: 115280 -82.2515 65.0057 65.6283 33.7484 60.1845 -17.9603 88.4522 39.364 128.209 GPRESSURE: 115280 -48.7808 60.7064 53.5293 45.695 79.2824 -37.679 113.597 73.9248 178.753 PRESSAVG: 115280 -59.6382 53.8937 65.6549 -10.1191 -60.2355 -42.4472 113.762 4.84394 17.6324 GPRESSAVG: 115280 -62.2421 66.4703 65.6381 -15.7819 -57.8372 -41.2152 116.286 4.52973 18.7494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115280 CPU: 303.304, 0.0025566/step Wall: 303.304, 0.0025566/step, 0.000369287 hours remaining, 208.843750 MB of memory in use. ENERGY: 115280 529.6045 1495.4702 1747.7292 85.5192 -227647.7315 21242.2425 96.5814 0.0000 28327.5667 -174123.0178 245.6713 -202450.5845 -174044.3354 245.9888 35.3806 69.7516 540943.7239 -34.0804 -33.7766 PRESSURE: 115320 -109.957 22.9357 4.73674 36.9048 -289.028 -69.9478 -89.1455 -25.4938 -64.8473 GPRESSURE: 115320 -83.7851 34.6503 -15.2215 17.9905 -284.683 -80.1924 -52.3382 -109.45 12.2329 PRESSAVG: 115320 94.6274 68.1451 51.7135 54.5545 -81.6362 -21.7937 20.1524 37.3823 80.5258 GPRESSAVG: 115320 92.7416 61.4624 54.8563 56.8636 -80.2632 -19.4894 15.0727 42.6438 80.1462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115320 CPU: 303.406, 0.00256627/step Wall: 303.406, 0.00256627/step, 0.00034217 hours remaining, 208.843750 MB of memory in use. ENERGY: 115320 493.4526 1556.1564 1749.6775 95.3850 -227515.5485 21170.8079 107.3846 0.0000 28296.7157 -174045.9689 245.4038 -202342.6846 -173962.2659 246.0113 -154.6108 -118.7450 542207.6047 31.1723 30.8749 PRESSURE: 115360 96.328 70.0257 -94.8178 225.317 -132.446 -8.9177 -247.726 -8.43135 100.198 GPRESSURE: 115360 116.362 64.1855 -113.553 244.554 -80.5507 -34.9567 -220.152 -13.2051 144.308 PRESSAVG: 115360 8.18719 -13.8158 93.0615 79.7076 -130.314 9.72397 -39.0194 32.7704 83.8703 GPRESSAVG: 115360 8.23479 -12.4264 95.323 77.5688 -131.766 0.576009 -31.0984 25.4743 84.8057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115360 CPU: 303.509, 0.00255523/step Wall: 303.509, 0.00255523/step, 0.000312306 hours remaining, 208.843750 MB of memory in use. ENERGY: 115360 514.7044 1523.4044 1742.1893 89.3338 -227524.3952 21257.2700 96.7119 0.0000 28300.4514 -174000.3301 245.4362 -202300.7815 -173922.9777 245.7057 21.3603 60.0395 541696.5714 -12.7521 -12.9084 PRESSURE: 115400 65.0707 105.199 39.4037 224.56 -283.086 -19.5585 -105.889 -51.1496 -131.199 GPRESSURE: 115400 114.297 86.4519 80.8099 194.3 -272.53 -36.2394 -108.377 -11.7613 -88.7696 PRESSAVG: 115400 294.984 114.21 36.3935 268.776 -176.235 110.491 -117.903 91.2965 -23.3988 GPRESSAVG: 115400 290.525 117.212 46.7222 271.968 -172.124 116.867 -124.602 94.2651 -24.3837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115400 CPU: 303.611, 0.00256445/step Wall: 303.611, 0.00256445/step, 0.000284939 hours remaining, 208.843750 MB of memory in use. ENERGY: 115400 536.2278 1566.9724 1745.2335 82.4906 -227639.1970 21153.2547 94.4289 0.0000 28456.3232 -174004.2658 246.7880 -202460.5891 -173920.3427 246.6781 -116.4048 -82.3339 541711.5355 31.7834 31.3389 PRESSURE: 115440 -169.364 105.219 49.6967 114.914 -449.459 -38.7511 -110.344 -64.0895 -217.026 GPRESSURE: 115440 -79.4314 80.1849 41.9611 72.8952 -446.063 -112.829 -126.591 -19.6635 -210.224 PRESSAVG: 115440 149.611 71.2317 66.9573 124.523 -209.663 -13.2806 -86.8218 -44.3358 -4.87946 GPRESSAVG: 115440 155.408 71.8302 51.4626 118.569 -215.348 -19.4608 -86.0365 -46.939 -5.20636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115440 CPU: 303.714, 0.00256204/step Wall: 303.714, 0.00256204/step, 0.000256204 hours remaining, 208.843750 MB of memory in use. ENERGY: 115440 507.1535 1558.0253 1733.9635 86.1782 -227475.5268 20900.0565 99.7688 0.0000 28587.8099 -174002.5711 247.9283 -202590.3810 -173922.1249 246.8899 -278.6162 -245.2396 541440.3835 -21.6439 -21.7154 PRESSURE: 115480 -152.085 -12.2216 -64.7656 -100.924 -285.002 62.2394 -149.071 56.0148 -105.067 GPRESSURE: 115480 -143.592 0.55124 -121.694 -103.463 -197.9 51.8171 -50.9954 72.559 -85.7624 PRESSAVG: 115480 47.0491 44.9236 -59.0503 8.78148 -138.492 -1.84332 -184.419 -22.032 7.1068 GPRESSAVG: 115480 48.0865 38.3944 -54.94 12.0971 -139.437 5.94034 -186.089 -14.2965 6.18664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115480 CPU: 303.816, 0.00256363/step Wall: 303.816, 0.00256363/step, 0.000227878 hours remaining, 208.843750 MB of memory in use. ENERGY: 115480 494.2926 1524.8642 1734.2013 85.7435 -227313.0484 21080.2675 100.8416 0.0000 28388.0563 -173904.7814 246.1959 -202292.8377 -173830.7025 246.7138 -180.7180 -142.4181 541515.5308 -28.1120 -28.3881 PRESSURE: 115520 13.9049 58.753 58.108 -77.1237 -194.73 99.7563 58.3539 126.681 67.5641 GPRESSURE: 115520 54.9336 -41.688 37.8633 -67.4056 -185.245 3.50994 108.663 123.201 110.451 PRESSAVG: 115520 106.195 6.02474 -41.5206 -112.324 -119.51 11.4724 -88.7229 18.8282 74.2935 GPRESSAVG: 115520 101.267 4.14349 -42.3437 -112.764 -113.663 6.09299 -92.3844 19.0357 72.5754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115520 CPU: 303.919, 0.00256952/step Wall: 303.919, 0.00256952/step, 0.000199851 hours remaining, 208.843750 MB of memory in use. ENERGY: 115520 524.9601 1536.5332 1743.7455 84.3048 -227856.6657 21437.7735 100.2817 0.0000 28526.3876 -173902.6792 247.3956 -202429.0668 -173819.6949 247.1190 -37.7537 -6.6204 540601.9509 20.3264 20.0599 PRESSURE: 115560 -12.6399 -60.4894 -92.8359 -101.491 -38.3389 -87.4693 30.3006 -34.0028 -26.4041 GPRESSURE: 115560 38.5422 -74.1683 -103.075 -84.014 1.18096 -144.301 93.8661 44.4471 -16.597 PRESSAVG: 115560 -4.12153 -100.901 -75.8689 -191.482 -36.7544 -100.421 -6.56032 -53.242 0.492601 GPRESSAVG: 115560 -0.503146 -99.7332 -67.2979 -191.584 -40.3125 -99.7234 -0.606129 -49.1263 0.527319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115560 CPU: 304.022, 0.0025701/step Wall: 304.022, 0.0025701/step, 0.00017134 hours remaining, 208.843750 MB of memory in use. ENERGY: 115560 473.7712 1534.8654 1730.8344 81.0500 -227590.8165 21310.1432 97.1230 0.0000 28469.9972 -173893.0321 246.9066 -202363.0293 -173812.4128 247.5335 -25.7943 7.7087 540273.9054 -13.4611 -13.4295 PRESSURE: 115600 -27.1959 -15.7029 167.456 7.64566 -72.2726 -51.789 350.096 33.0098 97.6717 GPRESSURE: 115600 -8.67159 -0.771209 115.178 -26.0733 -40.7891 -93.6115 277.132 43.6197 146.249 PRESSAVG: 115600 -27.6934 -86.8365 -8.03244 -88.4239 -2.70498 -16.1948 143.631 47.5604 33.433 GPRESSAVG: 115600 -28.9151 -85.1984 -15.8568 -93.1384 -2.18213 -15.6748 142.513 43.202 33.3496 TIMING: 115600 CPU: 304.124, 0.00255645/step Wall: 304.124, 0.00255645/step, 0.000142025 hours remaining, 208.843750 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: 115600 493.1640 1516.2276 1712.1031 88.7111 -227925.3968 21412.2856 97.8616 0.0000 28659.5538 -173945.4900 248.5505 -202605.0438 -173860.9405 246.8460 -0.5990 32.2629 540109.3294 1.0115 0.7508 PRESSURE: 115640 29.122 -46.2881 -195.66 -44.5034 3.94613 -88.3343 -15.6549 81.2522 -38.4416 GPRESSURE: 115640 17.4342 -25.9237 -135.06 77.8742 82.4174 -126.075 -0.81281 83.7344 -12.2858 PRESSAVG: 115640 -107.405 -68.2966 -103.204 -42.8984 44.3257 -42.8608 84.1229 93.4037 85.2719 GPRESSAVG: 115640 -107.813 -66.2918 -100.316 -31.88 42.2046 -47.6001 82.6037 92.1334 87.6978 TIMING: 115640 CPU: 304.226, 0.00254924/step Wall: 304.226, 0.00254924/step, 0.0001133 hours remaining, 208.843750 MB of memory in use. ENERGY: 115640 534.9152 1513.7890 1726.1813 83.9763 -227683.7370 21379.4742 100.1226 0.0000 28447.9148 -173897.3636 246.7151 -202345.2784 -173816.0205 247.3191 -1.7912 29.1886 540559.3714 7.3974 7.3632 PRESSURE: 115680 -87.7052 120.495 139.452 98.0434 27.5318 -189.667 282.439 -55.31 119.125 GPRESSURE: 115680 -10.1586 168.738 174.34 48.8632 21.3501 -145.906 279.327 -110.576 144.356 PRESSAVG: 115680 -154.118 16.7457 -60.8386 7.38843 -6.28554 -151.897 100.531 5.72654 39.1182 GPRESSAVG: 115680 -156.34 16.3805 -58.2425 8.25148 -0.394395 -148.362 104.992 7.25847 35.7341 TIMING: 115680 CPU: 304.329, 0.00256444/step Wall: 304.329, 0.00256444/step, 8.54814e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 115680 481.8074 1485.1799 1739.4899 81.6432 -227739.8859 21299.7226 92.4495 0.0000 28667.2111 -173892.3824 248.6169 -202559.5934 -173815.8343 247.4238 19.6505 51.8492 540746.2877 -40.4286 -40.3334 PRESSURE: 115720 206.7 63.6025 -126.637 72.8155 195.634 -105.62 -14.248 -35.5629 13.3082 GPRESSURE: 115720 207.612 137.775 -134.966 142.281 231.191 -115.434 -8.49257 24.8904 75.4432 PRESSAVG: 115720 -63.3092 55.2571 -13.2052 42.0386 113.263 -117.614 113.206 -22.6744 7.90971 GPRESSAVG: 115720 -60.9375 61.5467 -17.5747 41.5668 107.865 -129.504 102.163 -15.6141 11.192 TIMING: 115720 CPU: 304.431, 0.0025647/step Wall: 304.431, 0.00256469/step, 5.69932e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 115720 503.9541 1546.5892 1708.5413 85.1672 -227801.0766 21382.5929 90.5867 0.0000 28561.8613 -173921.7838 247.7033 -202483.6451 -173838.8262 246.9808 138.5474 171.4153 541299.3177 19.2877 19.3731 PRESSURE: 115760 264.605 211.971 20.0181 249.58 294.021 105.372 78.7109 105.853 -44.3292 GPRESSURE: 115760 379.821 133.595 -46.2043 241.603 328.648 127.56 148.341 -3.30428 -81.9297 PRESSAVG: 115760 34.5408 50.3369 -63.693 89.2777 -66.401 24.2518 35.6588 67.0452 -11.7076 GPRESSAVG: 115760 39.6612 44.1068 -64.1062 83.14 -68.23 33.2684 42.4906 59.1857 -15.1516 TIMING: 115760 CPU: 304.533, 0.0025526/step Wall: 304.533, 0.0025526/step, 2.83622e-05 hours remaining, 208.843750 MB of memory in use. ENERGY: 115760 502.9373 1514.6138 1720.4127 96.3982 -227842.9639 21518.2268 87.2459 0.0000 28541.7805 -173861.3486 247.5291 -202403.1291 -173788.6676 246.5172 171.4322 208.8464 541788.4240 -14.5226 -14.5735 PRESSURE: 115800 -160.138 60.5585 140.503 56.8581 -138.956 200.605 180.993 133.914 -226.721 GPRESSURE: 115800 -161.317 -18.0726 113.093 120.89 -72.7404 155.895 250.644 228.13 -185.414 PRESSAVG: 115800 108.046 52.9691 136.113 59.1197 54.3605 65.8763 173.628 30.785 -93.9407 GPRESSAVG: 115800 102.143 61.7924 133.433 60.7033 60.2239 70.0933 173.029 26.0918 -95.3153 TIMING: 115800 CPU: 304.635, 0.00254534/step Wall: 304.635, 0.00254534/step, 0 hours remaining, 208.843750 MB of memory in use. ENERGY: 115800 515.1105 1482.2672 1743.6085 93.4430 -227549.9411 21186.2584 95.4768 0.0000 28575.1065 -173858.6703 247.8181 -202433.7769 -173771.2489 247.4259 -175.2717 -139.8236 542807.0046 22.8218 22.3504 TCL: Setting parameter langevintemp to 252 TCL: Setting parameter langevinpistontemp to 252 TCL: Running for 600 steps PRESSURE: 115800 -159.721 57.181 141.133 53.4806 -137.627 200.27 181.623 133.578 -230.228 GPRESSURE: 115800 -160.773 -18.1353 113.189 120.828 -72.4721 155.771 250.739 228.005 -184.961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 115800 515.1105 1482.2672 1743.6085 93.4430 -227549.9398 21186.2584 95.4768 0.0000 28574.2406 -173859.5349 247.8106 -202433.7755 -173780.1337 247.8106 -175.8588 -139.4023 542807.0046 -175.8588 -139.4023 PRESSURE: 115840 -7.94707 -91.0383 -42.7762 -119.602 -198.309 36.5232 50.6691 -43.4699 -314.756 GPRESSURE: 115840 -32.1814 -146.087 4.31477 -57.4996 -90.5017 26.0612 16.7843 -64.5815 -291.425 PRESSAVG: 115840 -76.8166 -20.5669 -11.9669 -54.2773 2.34653 67.094 47.5281 -20.3288 25.6176 GPRESSAVG: 115840 -79.389 -24.185 -5.22141 -55.3282 3.02794 66.2877 45.1563 -12.3259 28.1907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115840 CPU: 304.743, 0.00255901/step Wall: 304.743, 0.00255901/step, 0.000398068 hours remaining, 208.843750 MB of memory in use. ENERGY: 115840 495.0658 1588.6437 1735.3387 98.8509 -227316.1864 21055.6447 92.8030 0.0000 28429.3600 -173820.4797 246.5542 -202249.8397 -173736.6633 247.8023 -173.6708 -138.0359 542823.9677 -16.2842 -16.0568 PRESSURE: 115880 -68.6158 67.6625 -20.9344 -1.21241 29.1038 -65.182 74.5879 -128.43 -126.614 GPRESSURE: 115880 -63.1979 29.1922 11.6708 -27.502 94.5334 -22.5635 32.5041 -108.121 -103.995 PRESSAVG: 115880 51.5405 -37.9406 -61.3718 -78.2593 -34.3686 54.0533 38.5417 -11.947 -58.8019 GPRESSAVG: 115880 54.28 -50.9415 -57.9094 -74.9785 -36.4914 60.3008 36.5127 -16.6358 -58.8066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115880 CPU: 304.846, 0.00255626/step Wall: 304.846, 0.00255626/step, 0.000369237 hours remaining, 208.843750 MB of memory in use. ENERGY: 115880 509.1775 1527.9336 1722.6368 88.5817 -227663.8108 21289.2366 98.0328 0.0000 28642.2439 -173785.9679 248.4004 -202428.2118 -173702.7124 247.9584 -55.3753 -24.2197 542553.6181 -13.8767 -13.6727 PRESSURE: 115920 9.77893 98.8775 -131.049 41.1023 84.1746 -59.3942 -126.585 -114.254 55.6315 GPRESSURE: 115920 72.0478 77.9205 -131.513 40.5097 105.945 -79.5841 -158.27 -109.126 73.2818 PRESSAVG: 115920 -31.5703 16.2398 -99.2958 -46.5816 66.2464 -59.6779 -44.6559 -125.843 -96.5655 GPRESSAVG: 115920 -33.9585 23.1517 -98.0306 -47.9901 67.0912 -66.7941 -37.3597 -122.622 -94.9633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115920 CPU: 304.948, 0.00256508/step Wall: 304.948, 0.00256508/step, 0.000342011 hours remaining, 208.843750 MB of memory in use. ENERGY: 115920 501.4345 1545.1654 1733.7143 74.7884 -227647.0092 21404.7411 96.8667 0.0000 28500.7264 -173789.5724 247.1731 -202290.2988 -173715.8324 247.2016 49.8617 83.7583 542070.7988 -20.6298 -20.6102 PRESSURE: 115960 66.3097 -64.9465 -15.6435 -97.1641 132.216 -44.4603 -5.13995 -94.9409 116.681 GPRESSURE: 115960 126.238 -41.6737 73.3723 -84.4674 170.738 -34.5061 -77.6693 -78.8544 125.055 PRESSAVG: 115960 124.655 0.466209 -58 -46.4453 -97.387 22.7272 -51.6196 -22.7169 58.3918 GPRESSAVG: 115960 125.958 -0.774991 -64.4488 -42.1734 -98.9655 22.8331 -51.9602 -21.5442 59.4239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115960 CPU: 305.051, 0.00256561/step Wall: 305.051, 0.00256561/step, 0.000313574 hours remaining, 208.843750 MB of memory in use. ENERGY: 115960 521.5787 1532.9975 1722.2038 85.8575 -227695.4501 21442.0639 87.8904 0.0000 28620.6945 -173682.1638 248.2135 -202302.8583 -173600.1675 247.8143 105.0689 140.6768 541897.2308 28.5534 28.8055 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116000 -136.456 -163.298 44.1005 -217.816 -208.329 70.6593 74.083 52.4582 -29.4694 GPRESSURE: 116000 -155.617 -59.9005 38.7304 -304.146 -151.002 54.3085 45.9324 -19.8152 30.6913 PRESSAVG: 116000 -5.58207 -6.83868 15.5991 -46.1578 54.9795 -88.5296 24.9873 -123.129 -80.9729 GPRESSAVG: 116000 -7.49927 -3.02036 12.0829 -44.5985 56.5259 -90.8655 19.2351 -124.403 -80.9879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116000 CPU: 305.21, 0.00397297/step Wall: 305.21, 0.00397297/step, 0.000441441 hours remaining, 208.843750 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: 116000 512.0951 1537.9151 1733.7791 78.9246 -227494.6900 21131.2632 92.7798 0.0000 28741.0324 -173666.9006 249.2571 -202407.9331 -173583.2280 247.7633 -124.7514 -91.9758 542322.3680 -10.5252 -10.6538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 PRESSURE: 116040 255.18 -62.1917 9.23238 -122.749 -85.2332 30.9946 78.5878 44.0617 4.12278 GPRESSURE: 116040 288.317 -106.088 73.0295 -120.177 -70.2383 17.1442 5.11866 -34.3791 66.4555 PRESSAVG: 116040 6.47209 -61.8755 2.99523 -118.948 -109.041 -5.93906 56.4394 -1.32883 36.7381 GPRESSAVG: 116040 9.74309 -62.3919 7.61478 -115.446 -112.246 -2.43196 56.2787 -9.68753 36.5384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116040 CPU: 305.314, 0.00261739/step Wall: 305.314, 0.00261739/step, 0.000261739 hours remaining, 208.843750 MB of memory in use. ENERGY: 116040 511.9546 1503.7864 1735.1801 85.1110 -227710.0774 21354.3034 98.0616 0.0000 28727.6275 -173694.0527 249.1409 -202421.6802 -173610.9948 248.1547 58.0232 94.8446 541571.2454 -21.9436 -21.9881 PRESSURE: 116080 -121.27 88.37 -118.631 96.8207 -189.566 -96.8442 -103.366 -108.308 7.11207 GPRESSURE: 116080 -76.7711 42.8422 -166.187 74.1251 -155.362 -130.477 -89.9081 -163.071 35.2048 PRESSAVG: 116080 39.7487 -48.9294 36.8491 -74.4372 -15.6195 -62.3716 82.3375 -68.644 61.8632 GPRESSAVG: 116080 36.1599 -47.5256 32.1265 -86.3229 -12.9507 -57.3113 90.7356 -62.5669 62.0339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116080 CPU: 305.417, 0.00255878/step Wall: 305.417, 0.00255878/step, 0.000227447 hours remaining, 208.843750 MB of memory in use. ENERGY: 116080 502.6202 1524.2610 1741.7643 91.3810 -227516.2363 21054.8702 96.0321 0.0000 28762.5194 -173742.7881 249.4435 -202505.3075 -173661.4839 247.4926 -101.2415 -65.6427 541847.5008 28.6641 28.4144 LDB: ============= START OF LOAD BALANCING ============== 308.989 LDB: ============== END OF LOAD BALANCING =============== 308.989 LDB: =============== DONE WITH MIGRATION ================ 308.991 Info: useSync: 0 useProxySync: 0 PRESSURE: 116120 -16.2409 -0.353522 91.6173 -81.8569 -14.9878 -138.137 92.0614 -101.664 -7.2293 GPRESSURE: 116120 6.49908 -45.746 82.3675 -107.643 11.1663 -112.068 95.297 -96.3997 42.776 PRESSAVG: 116120 -15.7462 27.9922 42.4593 -3.24335 -62.5165 -32.5794 46.6111 -21.6129 40.1228 GPRESSAVG: 116120 -13.107 24.9139 39.9977 5.70364 -64.5012 -43.0375 40.2518 -17.5822 38.717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116120 CPU: 305.522, 0.00262806/step Wall: 305.522, 0.00262806/step, 0.000204405 hours remaining, 208.203125 MB of memory in use. ENERGY: 116120 486.3961 1534.5815 1733.2940 76.0171 -227551.7673 21133.3186 92.5042 0.0000 28851.1592 -173644.4967 250.2122 -202495.6559 -173568.3447 248.5511 -12.8193 20.1471 541215.6346 -12.7133 -12.9637 PRESSURE: 116160 87.4965 88.6193 -28.2802 -9.02856 -37.1404 -151.505 -132.239 -92.746 32.8503 GPRESSURE: 116160 116.926 122.195 -3.44597 12.7637 12.4797 -201.615 -102.443 -42.6992 63.2795 PRESSAVG: 116160 62.6471 16.8813 85.3931 -65.1 -7.3793 -141.396 42.276 -83.0359 18.1656 GPRESSAVG: 116160 62.7221 16.0997 84.865 -69.0751 -10.1302 -129.988 53.8312 -88.5282 23.025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116160 CPU: 305.625, 0.00256926/step Wall: 305.625, 0.00256926/step, 0.000171284 hours remaining, 208.406250 MB of memory in use. ENERGY: 116160 507.1856 1509.8593 1727.8702 74.4202 -227466.8026 21279.1496 97.9994 0.0000 28676.1829 -173594.1355 248.6947 -202270.3183 -173516.7808 248.8707 27.7355 64.2283 541730.2394 24.4778 25.2056 PRESSURE: 116200 -154.651 -20.6385 -23.0348 -76.5555 -128.197 43.9771 -237.248 50.0653 -359.008 GPRESSURE: 116200 -97.9617 33.5363 -64.5104 -84.7761 -143.486 73.8494 -199.092 21.1749 -297.256 PRESSAVG: 116200 -49.8502 55.8809 20.4848 -31.177 78.4908 -82.0029 -161.871 -50.8068 -41.9025 GPRESSAVG: 116200 -52.5895 64.7428 23.7099 -34.7091 81.846 -92.847 -173.501 -47.3234 -42.5768 TIMING: 116200 CPU: 305.729, 0.00259911/step Wall: 305.729, 0.00259911/step, 0.000144395 hours remaining, 208.406250 MB of memory in use. ENERGY: 116200 520.8772 1538.5194 1735.1851 92.9602 -227009.2100 20968.8825 101.9554 0.0000 28478.1789 -173572.6513 246.9775 -202050.8303 -173491.1707 248.7020 -213.9522 -179.5679 542309.7979 -4.4206 -4.4401 LDB: ============= START OF LOAD BALANCING ============== 309.25 LDB: Largest compute 5788 load 0.017501 is 14.7% of average load 0.119173 LDB: Average compute 0.001335 is 1.1% of average load 0.119173 LDB: TIME 309.253 LOAD: AVG 0.119173 MAX 0.165992 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 309.254 LOAD: AVG 0.119173 MAX 0.165992 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 309.254 LOAD: AVG 0.119173 MAX 0.165992 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 309.256 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 309.26 PRESSURE: 116240 -191.055 -51.0382 -73.8704 -11.6559 -240.805 23.9979 -161.656 14.5303 -162.004 GPRESSURE: 116240 -144.045 -79.9705 -50.2904 7.24307 -257.014 9.7424 -131.776 16.3911 -85.8841 PRESSAVG: 116240 95.7443 -34.0379 -16.5556 -40.8903 -84.6278 -21.3572 -172.884 -22.7425 -139.535 GPRESSAVG: 116240 96.6815 -44.3393 -10.4517 -30.0521 -87.3141 -14.2488 -163.015 -26.791 -138.018 TIMING: 116240 CPU: 305.842, 0.00283527/step Wall: 305.842, 0.00283527/step, 0.000126012 hours remaining, 208.000000 MB of memory in use. ENERGY: 116240 530.8779 1527.9956 1721.3770 78.3550 -226921.8100 20875.9847 94.6246 0.0000 28604.6371 -173487.9581 248.0742 -202092.5952 -173406.2193 248.5016 -197.9547 -162.3143 541612.6052 -42.8062 -42.8837 PRESSURE: 116280 110.805 -67.3116 -68.2662 -12.955 -68.0111 65.4235 -5.85243 31.9104 -182.287 GPRESSURE: 116280 130.715 10.2405 -109.973 -5.44604 -53.7334 24.2243 2.11462 9.6715 -113.394 PRESSAVG: 116280 -32.4732 -5.65671 -10.1188 45.0399 59.3112 43.7513 -21.5719 18.0127 26.8347 GPRESSAVG: 116280 -34.5342 -2.38197 -14.5284 30.6652 59.6375 35.1049 -29.1605 18.7971 27.4295 TIMING: 116280 CPU: 305.945, 0.0025664/step Wall: 305.945, 0.0025664/step, 8.55468e-05 hours remaining, 208.000000 MB of memory in use. ENERGY: 116280 575.0455 1601.0937 1743.2814 90.0200 -227326.6735 21147.7717 87.7555 0.0000 28666.3603 -173415.3453 248.6095 -202081.7056 -173335.1083 248.3268 -46.4978 -12.1373 540786.5059 17.8909 17.5109 PRESSURE: 116320 -40.8791 -0.450055 82.0671 57.6076 72.8635 -97.546 181.969 -115.52 -134.906 GPRESSURE: 116320 -51.1605 3.52519 60.8304 87.7474 127.425 -1.8727 82.5164 -182.038 -78.9658 PRESSAVG: 116320 10.3973 48.6268 -78.0849 105.483 63.738 18.6684 4.77731 -9.64438 -166.541 GPRESSAVG: 116320 13.578 41.2484 -74.0852 109.188 61.5871 33.2288 -3.66691 -11.5147 -167.526 TIMING: 116320 CPU: 306.047, 0.00256386/step Wall: 306.047, 0.00256386/step, 5.69747e-05 hours remaining, 208.000000 MB of memory in use. ENERGY: 116320 503.5104 1581.0682 1744.1801 83.6769 -226976.3596 20961.6351 87.6256 0.0000 28653.6514 -173361.0120 248.4993 -202014.6634 -173283.6107 248.5879 -34.3071 -0.9004 541051.1886 -30.8018 -30.7871 PRESSURE: 116360 -103.209 40.055 -0.512239 122.937 -38.9703 22.7393 95.5519 34.6001 -107.533 GPRESSURE: 116360 -50.903 116.976 -2.76158 87.0736 -45.0822 36.2573 141.5 49.4081 -58.4296 PRESSAVG: 116360 -69.9151 80.2015 35.1363 139.792 104.006 38.5324 125.63 41.224 -41.0207 GPRESSAVG: 116360 -67.3185 80.7446 31.8603 149.111 101.849 37.423 137.334 41.8762 -42.4424 TIMING: 116360 CPU: 306.149, 0.00254987/step Wall: 306.149, 0.00254987/step, 2.83319e-05 hours remaining, 208.000000 MB of memory in use. ENERGY: 116360 533.3903 1556.9460 1728.0936 85.6935 -227053.3026 20970.8540 97.2780 0.0000 28808.5252 -173272.5220 249.8425 -202081.0473 -173192.5304 249.2139 -83.2372 -51.4716 541344.9669 -2.3101 -2.6374 PRESSURE: 116400 178.412 -195.459 -108.743 -69.9762 9.69275 -162.929 -53.775 -124.214 191.268 GPRESSURE: 116400 222.142 -144.019 -105.416 -58.8794 4.26228 -109.573 -35.0261 -159.871 256.659 PRESSAVG: 116400 -1.56261 -39.588 25.7594 68.2633 -17.6574 -40.4522 113.816 -8.7764 -12.4156 GPRESSAVG: 116400 -0.4572 -38.2562 21.9192 70.6843 -16.4071 -47.7661 117.176 -6.66483 -14.9979 TIMING: 116400 CPU: 306.251, 0.00255165/step Wall: 306.251, 0.00255165/step, 0 hours remaining, 208.000000 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: 116400 482.0493 1540.3167 1739.2087 86.5058 -227261.1073 21325.3988 105.4724 0.0000 28720.0439 -173262.1118 249.0751 -201982.1557 -173182.3346 248.6175 126.4577 161.0208 540344.6272 -10.5452 -10.6207 TCL: Setting parameter langevintemp to 253 TCL: Setting parameter langevinpistontemp to 253 TCL: Running for 600 steps PRESSURE: 116400 182.909 -196.75 -110.599 -71.2677 7.45874 -163.224 -55.6306 -124.509 183.817 GPRESSURE: 116400 222.678 -144.076 -105.977 -58.9368 4.33186 -109.656 -35.5869 -159.954 255.817 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116400 482.0493 1540.3167 1739.2087 86.5058 -227261.1085 21325.3987 105.4724 0.0000 28719.1793 -173262.9777 249.0676 -201982.1570 -173183.2664 249.0676 124.7284 160.9423 540344.6272 124.7284 160.9423 PRESSURE: 116440 -174.24 -33.2164 -78.5596 49.0495 -213.341 38.1735 -132.422 43.8601 -25.1608 GPRESSURE: 116440 -131.527 -79.7658 11.5004 120.736 -172.285 30.0081 -102.223 115.031 -11.8113 PRESSAVG: 116440 2.36444 -103.273 -47.648 8.6095 -86.829 13.8431 -57.5236 40.2185 86.3503 GPRESSAVG: 116440 3.57418 -100.23 -34.464 0.669032 -85.8045 18.9304 -72.3006 38.463 82.9349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116440 CPU: 306.359, 0.00255811/step Wall: 306.359, 0.00255811/step, 0.000397928 hours remaining, 208.078125 MB of memory in use. ENERGY: 116440 493.4556 1532.3023 1734.0322 88.2101 -226917.4354 20898.3702 91.8427 0.0000 28946.7692 -173132.4530 251.0414 -202079.2222 -173049.1138 249.5950 -137.5806 -105.2076 541706.1037 0.6286 0.2349 PRESSURE: 116480 -61.0237 -182.785 58.0948 -245.809 28.5349 58.3316 -0.661903 -5.67261 62.0543 GPRESSURE: 116480 -52.2306 -214.639 100.405 -283.625 110.655 135.319 -84.1802 -107.546 75.1027 PRESSAVG: 116480 23.9092 -98.7184 -25.3062 -85.8716 13.4945 99.0187 -83.2485 72.9845 22.204 GPRESSAVG: 116480 23.4979 -102.408 -36.573 -92.8377 18.5228 92.1958 -70.3441 77.8852 18.3734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116480 CPU: 306.462, 0.00255579/step Wall: 306.462, 0.00255579/step, 0.00036917 hours remaining, 208.078125 MB of memory in use. ENERGY: 116480 523.9261 1540.7738 1744.2012 93.1367 -227339.7930 21387.3500 102.6153 0.0000 28820.0985 -173127.6914 249.9428 -201947.7899 -173041.4287 249.2414 9.8552 44.5089 541014.7141 19.8692 20.1314 PRESSURE: 116520 -196.264 -56.7329 53.3299 -171.062 -81.3872 265.349 -6.93697 184.085 -52.8201 GPRESSURE: 116520 -192.641 -42.4673 37.118 -133.907 -59.335 234.226 62.3376 154.087 33.8664 PRESSAVG: 116520 -123.048 -120.877 67.8243 -225.052 97.4881 122.528 14.466 45.7907 51.0733 GPRESSAVG: 116520 -128.837 -124.858 79.9944 -210.461 95.0074 131.098 5.95159 42.0998 58.8248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116520 CPU: 306.564, 0.00256089/step Wall: 306.564, 0.00256089/step, 0.000341452 hours remaining, 208.078125 MB of memory in use. ENERGY: 116520 546.8535 1546.8435 1744.7631 80.0661 -226965.5139 21107.6739 96.8792 0.0000 28711.7419 -173130.6928 249.0031 -201842.4346 -173047.7678 248.7310 -110.1572 -72.7033 541720.6324 8.5044 8.3318 PRESSURE: 116560 -36.0806 -104.944 71.4911 -215.63 -314.518 128.382 27.2393 43.597 -234.683 GPRESSURE: 116560 -33.3027 -100.855 60.1524 -205.685 -264.288 101.516 -11.3062 97.4121 -184.646 PRESSAVG: 116560 159.14 -51.8913 20.2126 -167.155 -85.6552 48.7659 -40.4345 -46.1802 -32.4678 GPRESSAVG: 116560 161.78 -46.3999 0.90072 -171.365 -92.5989 42.1952 -35.5593 -45.7442 -28.8012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116560 CPU: 306.667, 0.00257154/step Wall: 306.667, 0.00257154/step, 0.000314299 hours remaining, 208.078125 MB of memory in use. ENERGY: 116560 550.3649 1494.9825 1744.5471 84.5867 -226492.2569 20761.7981 99.7683 0.0000 28580.0079 -173176.2013 247.8606 -201756.2092 -173094.1530 248.4226 -195.0939 -160.7456 542398.2966 13.6723 13.4601 PRESSURE: 116600 -152.558 79.4478 -6.6469 30.2138 -170.71 -76.1276 -28.2736 -94.9359 102.389 GPRESSURE: 116600 -130.488 64.9664 42.9168 34.173 -116.934 -75.6586 -31.1658 -154.71 130.622 PRESSAVG: 116600 -7.85245 -47.7784 -0.412433 -120.002 -68.0539 126.084 -32.7855 74.7749 0.0618634 GPRESSAVG: 116600 -6.2566 -52.6416 7.67433 -115.116 -69.642 127.012 -29.3796 66.8816 -1.19509 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116600 CPU: 306.769, 0.0025543/step Wall: 306.769, 0.0025543/step, 0.000283811 hours remaining, 208.078125 MB of memory in use. ENERGY: 116600 500.4273 1517.9404 1731.7211 81.7311 -226828.1590 21035.1427 110.7851 0.0000 28731.1047 -173119.3066 249.1710 -201850.4112 -173036.1009 248.3801 -73.6265 -38.9335 541998.3528 -25.2815 -25.6979 PRESSURE: 116640 31.875 1.951 25.2806 52.4119 -203.213 78.7651 25.0463 166.238 -1.27325 GPRESSURE: 116640 93.64 -8.59184 49.3273 3.39403 -165.8 48.1142 74.4654 168.781 -1.97327 PRESSAVG: 116640 197.039 -30.3158 87.708 -19.3511 -160.857 8.29774 89.9168 50.2941 -4.3891 GPRESSAVG: 116640 195.836 -22.2616 89.2348 -31.7362 -153.769 2.62191 87.9758 53.192 -10.0443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116640 CPU: 306.872, 0.00256156/step Wall: 306.872, 0.00256156/step, 0.000256156 hours remaining, 208.078125 MB of memory in use. ENERGY: 116640 517.2772 1545.5784 1745.6596 90.2399 -226727.9728 21063.6777 112.8942 0.0000 28551.7440 -173100.9019 247.6155 -201652.6459 -173019.1114 248.2126 -57.5372 -24.7111 542201.9280 10.5977 10.6742 PRESSURE: 116680 -7.63185 87.0879 102.514 137.534 78.8591 102.1 23.426 255.367 114.525 GPRESSURE: 116680 76.0862 103.143 119.375 135.235 114.516 30.7082 20.145 247.815 103.109 PRESSAVG: 116680 58.424 29.961 86.658 76.7759 -40.7886 20.8132 26.556 142.635 55.951 GPRESSAVG: 116680 59.9596 33.2044 84.0926 73.3967 -44.1775 27.0046 29.6814 145.048 57.9715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116680 CPU: 306.974, 0.00256507/step Wall: 306.974, 0.00256507/step, 0.000228006 hours remaining, 208.078125 MB of memory in use. ENERGY: 116680 509.6168 1517.9443 1746.0412 90.5647 -226843.7171 21186.6405 102.7322 0.0000 28622.8092 -173067.3681 248.2318 -201690.1773 -172991.0924 248.5628 61.9175 97.9035 542015.8887 24.5288 24.5845 PRESSURE: 116720 -59.6388 -186.003 -3.31342 -117.471 -175.527 -80.2513 -56.6142 48.8593 -208.274 GPRESSURE: 116720 -17.2886 -196.414 12.2159 -58.2409 -192.627 -62.9975 -53.6669 87.2541 -129.993 PRESSAVG: 116720 -125.167 -21.8148 10.9473 35.5187 -104.118 -119.058 -51.6189 33.2167 121.639 GPRESSAVG: 116720 -130.747 -23.8512 11.3025 37.4558 -100.973 -121.254 -56.6831 41.6581 123.495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116720 CPU: 307.077, 0.00256701/step Wall: 307.077, 0.00256701/step, 0.000199657 hours remaining, 208.078125 MB of memory in use. ENERGY: 116720 529.4098 1524.2241 1731.3453 92.2494 -226860.9042 21083.4784 92.4705 0.0000 28834.1230 -172973.6036 250.0645 -201807.7266 -172889.5396 249.4563 -147.8131 -113.3027 542589.0239 -35.8818 -36.0753 PRESSURE: 116760 31.0656 144.304 -2.45406 217.882 -231.297 37.1264 -35.8916 129.856 -28.6235 GPRESSURE: 116760 49.7579 179.346 6.53935 235.753 -166.728 50.388 -5.10199 165.921 -14.5874 PRESSAVG: 116760 53.3655 77.8713 44.1821 155.734 -17.0164 -46.0162 8.90485 57.716 97.2121 GPRESSAVG: 116760 55.0716 75.0953 48.9144 155.486 -15.974 -43.7929 12.9713 54.8211 94.0801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116760 CPU: 307.179, 0.00255373/step Wall: 307.179, 0.00255373/step, 0.000170248 hours remaining, 208.078125 MB of memory in use. ENERGY: 116760 515.1063 1498.0217 1732.5926 87.9682 -227053.4017 21183.7911 92.6362 0.0000 28994.6742 -172948.6115 251.4569 -201943.2856 -172865.0251 249.8789 -76.2849 -43.8524 542392.8846 44.5204 44.3926 PRESSURE: 116800 474.04 -57.3123 -134.32 -83.9947 -63.2915 -186.797 -161.296 -141.247 18.9566 GPRESSURE: 116800 546.921 -102.555 -115.358 -71.3902 -87.2841 -153.375 -219.54 -154.963 78.5509 PRESSAVG: 116800 145.964 -5.52342 -57.0783 24.3986 -65.107 -57.0016 -98.7984 14.4435 -119.183 GPRESSAVG: 116800 144.529 3.91064 -72.3635 28.511 -63.0041 -60.212 -96.6408 9.46674 -118.738 TIMING: 116800 CPU: 307.282, 0.0025647/step Wall: 307.282, 0.0025647/step, 0.000142483 hours remaining, 208.078125 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: 116800 515.6704 1531.1546 1748.9170 88.3614 -227124.4097 21323.7400 92.5205 0.0000 28905.8207 -172918.2251 250.6863 -201824.0458 -172830.3065 249.3667 143.2352 179.3959 541494.7454 -12.7753 -12.4044 PRESSURE: 116840 27.2842 109.238 -196.718 75.1298 -172.179 47.284 -169.92 67.6815 -62.6415 GPRESSURE: 116840 77.1305 114.981 -220.518 -41.3688 -116.926 32.1628 -96.6108 111.481 -67.1324 PRESSAVG: 116840 133.357 45.7726 -68.6942 17.2984 -28.6257 -9.04136 -53.3878 21.3693 0.650903 GPRESSAVG: 116840 139.387 35.3653 -63.6372 20.5634 -33.594 -3.36283 -53.6381 25.3987 -0.495235 TIMING: 116840 CPU: 307.384, 0.00256877/step Wall: 307.384, 0.00256877/step, 0.000114167 hours remaining, 208.078125 MB of memory in use. ENERGY: 116840 516.5417 1530.1171 1756.7723 84.3086 -226671.8497 21004.0095 102.5674 0.0000 28832.0354 -172845.4977 250.0464 -201677.5331 -172765.5930 249.6961 -69.1786 -35.6427 542528.6451 35.1276 35.0993 PRESSURE: 116880 117.031 63.6673 60.6523 73.5407 68.0206 -225.331 166.28 -174.786 -8.90648 GPRESSURE: 116880 135.155 99.7422 68.6833 46.2509 155.56 -167.719 134.209 -119.191 -18.3771 PRESSAVG: 116880 129.087 67.2094 -93.9024 40.556 -116.534 -77.2759 -24.8144 -39.5096 -115.991 GPRESSAVG: 116880 130.895 68.8715 -86.926 44.5916 -121.286 -77.4917 -30.4924 -49.9339 -113.62 TIMING: 116880 CPU: 307.487, 0.0025551/step Wall: 307.487, 0.0025551/step, 8.517e-05 hours remaining, 208.078125 MB of memory in use. ENERGY: 116880 508.4798 1552.2452 1735.4773 88.7881 -226605.4701 21025.6412 106.1020 0.0000 28707.0674 -172881.6691 248.9626 -201588.7365 -172798.0698 249.8215 58.7152 90.7793 541934.7722 -34.4791 -34.6704 PRESSURE: 116920 58.5044 39.3794 -50.1556 12.8905 177.229 -41.7493 35.1014 3.87474 -1.46562 GPRESSURE: 116920 105.689 122.631 -53.5194 -49.6531 160.542 -12.1169 45.3008 49.3397 70.8217 PRESSAVG: 116920 118.682 138.187 4.59519 140.582 -19.6714 -65.9994 107.417 -11.6418 -47.7893 GPRESSAVG: 116920 112.429 126.398 6.22632 143.755 -11.9528 -68.6054 111.621 -6.20697 -48.2239 TIMING: 116920 CPU: 307.589, 0.00255796/step Wall: 307.589, 0.00255796/step, 5.68435e-05 hours remaining, 208.078125 MB of memory in use. ENERGY: 116920 526.1359 1507.3330 1764.9832 91.8534 -226812.4593 21117.0547 94.3791 0.0000 28790.3034 -172920.4166 249.6844 -201710.7200 -172841.9401 249.4597 78.0892 112.3510 541471.3978 17.0737 17.4175 PRESSURE: 116960 211.819 166.922 -65.3057 116.76 176.144 -85.4539 -11.7251 -41.6318 231.162 GPRESSURE: 116960 208.446 186.209 -88.2033 12.3016 288.099 -133.953 -57.8802 44.1371 214.539 PRESSAVG: 116960 38.9343 66.3043 -19.0033 19.1392 34.1731 -41.2014 56.8238 1.39872 88.3734 GPRESSAVG: 116960 39.5727 70.7484 -24.7309 10.0447 28.1075 -46.9125 52.238 1.05608 92.492 TIMING: 116960 CPU: 307.691, 0.00255969/step Wall: 307.691, 0.0025597/step, 2.84411e-05 hours remaining, 208.078125 MB of memory in use. ENERGY: 116960 523.8489 1557.9577 1752.5775 92.8034 -227211.2699 21407.7944 93.4460 0.0000 28935.6540 -172847.1881 250.9450 -201782.8421 -172771.6301 249.3534 206.3751 237.0282 541411.8439 53.8269 53.3907 PRESSURE: 117000 -147.669 122.768 -133.027 127.651 12.9726 -87.882 -134.066 -35.1544 -188.264 GPRESSURE: 117000 -115.819 151.517 -70.084 84.8322 -5.84685 -145.504 -212.373 -72.3515 -106.821 PRESSAVG: 117000 -102.677 78.5274 -102.05 52.6195 72.4252 -96.0428 -83.3099 -44.9664 -32.1766 GPRESSAVG: 117000 -104.496 88.8417 -106.561 50.9078 72.2042 -90.5833 -77.6606 -49.3198 -29.9591 TIMING: 117000 CPU: 307.795, 0.00259244/step Wall: 307.795, 0.00259244/step, 0 hours remaining, 208.078125 MB of memory in use. ENERGY: 117000 508.2121 1556.7021 1735.3643 82.4774 -226669.9962 20931.5768 100.1150 0.0000 28920.8183 -172834.7303 250.8163 -201755.5485 -172753.2050 250.2968 -107.6533 -76.1623 542196.2110 -20.8094 -20.7503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 254 TCL: Setting parameter langevinpistontemp to 254 TCL: Running for 600 steps PRESSURE: 117000 -149.798 122.117 -132.939 127 12.6379 -85.9039 -133.978 -33.1765 -185.567 GPRESSURE: 117000 -116.119 151.803 -69.9673 85.1175 -5.65358 -145.732 -212.257 -72.5795 -106.554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 117000 508.2121 1556.7021 1735.3643 82.4774 -226669.9947 20931.5767 100.1150 0.0000 28919.9657 -172835.5813 250.8089 -201755.5470 -172754.6951 250.8089 -107.5758 -76.1089 542196.2110 -107.5758 -76.1089 PRESSURE: 117040 204.109 28.749 -65.7803 12.3838 -51.07 -23.0973 -35.5545 15.9003 237.186 GPRESSURE: 117040 187.212 46.1741 -17.6545 145.106 39.1918 -37.6958 -76.2247 -36.7561 254.385 PRESSAVG: 117040 85.1035 63.2654 -93.0023 67.4021 -5.7549 -69.2812 -78.2229 -21.2757 -61.0388 GPRESSAVG: 117040 87.3866 61.066 -76.6317 63.7968 0.15821 -71.8768 -89.6805 -15.0999 -70.1234 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117040 CPU: 307.943, 0.00255318/step Wall: 307.943, 0.00255319/step, 0.000397162 hours remaining, 208.203125 MB of memory in use. ENERGY: 117040 506.9165 1576.5036 1741.1999 85.5409 -227115.1910 21398.5490 92.0707 0.0000 28899.8636 -172814.5468 250.6346 -201714.4104 -172728.1428 250.2762 130.0749 160.2628 542240.8526 6.1032 5.8072 PRESSURE: 117080 -304.327 35.6207 -198.629 -2.41624 -299.713 -54.0379 -173.743 -24.5983 -327.109 GPRESSURE: 117080 -240.715 5.29524 -119.384 50.3312 -263.359 -132.527 -184.382 -17.2758 -319.839 PRESSAVG: 117080 51.2156 -18.9786 -85.7647 -50.7912 -193.083 -52.4541 -59.3222 -18.7016 112.37 GPRESSAVG: 117080 51.771 -24.346 -95.754 -48.0599 -193.248 -53.2272 -59.1069 -20.5866 110.927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117080 CPU: 308.045, 0.00255565/step Wall: 308.045, 0.00255565/step, 0.000369149 hours remaining, 208.203125 MB of memory in use. ENERGY: 117080 542.8029 1516.5582 1752.3576 95.8530 -226347.7922 20694.9456 94.6619 0.0000 28883.9647 -172766.6483 250.4967 -201650.6130 -172688.8439 250.2609 -310.3832 -274.6376 543085.2683 -9.8326 -10.1834 PRESSURE: 117120 304.296 -55.6199 105.275 -97.8819 -268.7 -65.6683 91.8593 -38.4232 97.4378 GPRESSURE: 117120 309.938 -3.13308 92.0658 -66.534 -201.529 -32.9166 104.155 5.47058 132.716 PRESSAVG: 117120 85.9399 36.4093 -67.3025 -5.88671 -100.595 -19.7937 -58.9371 8.70847 -2.54502 GPRESSAVG: 117120 86.9432 39.3241 -59.5164 -1.7455 -102.681 -22.4307 -51.5625 8.80277 -1.90671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117120 CPU: 308.147, 0.0025509/step Wall: 308.147, 0.0025509/step, 0.00034012 hours remaining, 208.203125 MB of memory in use. ENERGY: 117120 532.5006 1529.9523 1747.4972 80.9184 -226628.7748 21185.0739 99.6800 0.0000 28774.5082 -172678.6441 249.5475 -201453.1523 -172591.9173 250.1976 44.3447 80.3750 542314.4242 -5.7333 -5.8816 PRESSURE: 117160 -138.975 138.545 8.66119 106.178 -8.62194 -106.708 -47.4502 -58.2497 183.294 GPRESSURE: 117160 -80.3005 127.049 16.292 98.3298 -17.7731 -107.434 -92.6697 -40.5961 237.571 PRESSAVG: 117160 156.955 -35.7912 22.2676 -58.9872 -66.8986 12.7113 -16.2471 39.3326 -22.3821 GPRESSAVG: 117160 155.824 -42.2655 15.5361 -54.9971 -68.537 14.7472 -17.0085 37.5576 -19.4367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117160 CPU: 308.249, 0.00255933/step Wall: 308.249, 0.00255933/step, 0.000312807 hours remaining, 208.203125 MB of memory in use. ENERGY: 117160 542.5554 1519.6901 1754.1143 83.9875 -226892.6069 21147.8741 93.0253 0.0000 29002.1509 -172749.2093 251.5217 -201751.3603 -172666.0033 250.2779 11.8990 46.4992 542639.7795 22.5580 22.6169 PRESSURE: 117200 136.389 -61.9208 -59.3949 -114.189 266.424 -143.329 -121.716 -36.4892 -130.014 GPRESSURE: 117200 101.425 -5.88428 -82.0405 -16.2474 343.865 -94.8809 -106.604 -84.2022 -55.8432 PRESSAVG: 117200 -19.8124 -53.1029 33.5711 -113.014 47.3801 -21.9279 -28.0308 54.5021 -65.2787 GPRESSAVG: 117200 -21.5502 -43.9418 30.6821 -113.77 48.332 -23.3022 -21.2531 59.0338 -64.2975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117200 CPU: 308.352, 0.0025578/step Wall: 308.352, 0.0025578/step, 0.000284201 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: 117200 531.1344 1563.4666 1752.5356 94.6988 -226785.7082 21190.6161 90.9115 0.0000 28824.8098 -172737.5354 249.9837 -201562.3451 -172654.7484 250.6247 90.9331 129.8158 542036.6034 -12.5703 -12.5053 PRESSURE: 117240 -250.925 4.08334 11.4527 -20.2642 -11.0335 -47.1719 -59.1615 31.37 -293.137 GPRESSURE: 117240 -249.453 -0.629177 10.8612 -133.366 62.0795 -95.6936 -42.4692 107.62 -264.498 PRESSAVG: 117240 -14.9264 12.4132 56.3002 -33.1044 59.0957 -94.4444 -3.48889 9.29975 -120.212 GPRESSAVG: 117240 -14.5657 15.6577 58.9636 -42.3196 56.4845 -100.982 -10.1321 16.5787 -118.288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117240 CPU: 308.454, 0.00255452/step Wall: 308.454, 0.00255452/step, 0.000255452 hours remaining, 208.203125 MB of memory in use. ENERGY: 117240 549.7906 1531.7285 1746.5979 85.4430 -226507.5312 20951.2462 87.7203 0.0000 28805.3527 -172749.6519 249.8150 -201555.0046 -172665.0471 249.9955 -185.0319 -150.6238 542773.6902 -25.3476 -25.4564 PRESSURE: 117280 -30.724 41.3808 -71.0484 12.432 37.47 -18.9022 -147.326 -30.4973 -87.2287 GPRESSURE: 117280 1.75606 93.8929 -132.605 -12.2309 93.3779 55.6963 -131.091 -60.6877 -72.1909 PRESSAVG: 117280 -7.62323 -61.7891 80.5186 -83.0963 139.364 14.4817 1.56579 53.461 -61.2798 GPRESSAVG: 117280 -9.21153 -70.0657 81.2994 -84.8321 144.105 28.2111 -3.74561 35.9751 -64.4485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117280 CPU: 308.557, 0.00257451/step Wall: 308.557, 0.00257451/step, 0.000228845 hours remaining, 208.203125 MB of memory in use. ENERGY: 117280 512.3732 1534.9366 1756.5791 93.6414 -226503.4594 20905.0634 93.7247 0.0000 28890.6848 -172716.4565 250.5550 -201607.1412 -172637.1976 250.5720 -26.8275 7.6477 542065.8466 23.4869 23.4818 PRESSURE: 117320 56.6987 -78.3763 114.293 -55.7162 -90.0312 -79.8619 127.988 -106.476 -80.6824 GPRESSURE: 117320 47.0127 -53.6496 116.603 -49.6022 -89.3738 -59.8722 43.1956 -55.6374 13.272 PRESSAVG: 117320 96.6861 64.3318 -19.4107 57.2162 52.6833 -20.4694 -57.4488 -44.479 -16.1414 GPRESSAVG: 117320 96.0566 74.3786 -16.8851 54.9081 49.6004 -26.1429 -54.0381 -38.2606 -12.7995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117320 CPU: 308.66, 0.00257428/step Wall: 308.66, 0.00257428/step, 0.000200222 hours remaining, 208.203125 MB of memory in use. ENERGY: 117320 522.1020 1548.5103 1730.3332 93.5630 -226665.5598 20984.8819 104.7599 0.0000 28959.1708 -172722.2388 251.1489 -201681.4095 -172636.4141 250.3902 -38.0050 -9.6964 542441.8328 44.4093 44.2859 PRESSURE: 117360 -304.473 10.1457 53.2829 31.5274 18.2898 -50.5496 125.637 -90.9768 -259.939 GPRESSURE: 117360 -222.213 47.7517 92.6394 52.3454 15.1875 -119.874 57.4121 -22.5241 -226.574 PRESSAVG: 117360 96.636 -30.1836 -9.74821 -8.26589 -19.777 48.6387 39.9646 14.4465 -199.617 GPRESSAVG: 117360 97.0895 -33.1458 -10.4871 1.30223 -19.174 51.6397 38.3702 12.1397 -198.583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117360 CPU: 308.762, 0.00256596/step Wall: 308.762, 0.00256595/step, 0.000171064 hours remaining, 208.203125 MB of memory in use. ENERGY: 117360 523.2478 1526.2601 1763.3976 87.4006 -226318.0544 20816.8435 99.9979 0.0000 28766.3065 -172734.6003 249.4763 -201500.9069 -172655.2546 249.5751 -182.0408 -144.5333 543593.9842 -40.9194 -40.2226 PRESSURE: 117400 -99.2796 -150.38 -9.73599 -74.3423 10.4273 -79.4898 22.7828 -121.375 -172.835 GPRESSURE: 117400 -15.5916 -207.285 74.2814 0.333511 36.5891 -119.245 9.28165 -174.349 -188.866 PRESSAVG: 117400 -127.398 -15.4105 67.6081 27.3292 138.612 -103.66 125.882 -146.597 -78.801 GPRESSAVG: 117400 -123.432 -18.8969 63.453 31.6959 135.97 -115.411 126.663 -129.456 -80.6968 TIMING: 117400 CPU: 308.865, 0.00256881/step Wall: 308.865, 0.00256881/step, 0.000142712 hours remaining, 208.203125 MB of memory in use. ENERGY: 117400 528.6269 1537.5705 1755.3368 93.6362 -226440.0167 21040.6529 95.0231 0.0000 28683.8412 -172705.3290 248.7611 -201389.1702 -172621.6652 249.7367 -87.2292 -55.9560 543150.6954 -22.5291 -22.7194 PRESSURE: 117440 -171.957 85.6826 86.6508 209.661 229.802 -80.612 108.132 -124.688 -98.6851 GPRESSURE: 117440 -105.943 107.538 148.065 133.463 263.887 -63.82 100.009 -196.984 -104.69 PRESSAVG: 117440 103.264 51.6413 30.7994 157.717 69.9963 -54.0691 55.9934 -93.3671 -89.9018 GPRESSAVG: 117440 104.234 39.3762 39.2806 159.765 70.8748 -45.8582 47.7589 -112.459 -91.7791 TIMING: 117440 CPU: 308.968, 0.00258107/step Wall: 308.968, 0.00258107/step, 0.000114714 hours remaining, 208.203125 MB of memory in use. ENERGY: 117440 510.0985 1569.2411 1752.9257 93.8543 -226679.5099 21081.3148 92.4257 0.0000 28939.4918 -172640.1579 250.9783 -201579.6498 -172554.8969 250.3874 -13.6132 17.7510 542970.7213 27.7861 27.7766 PRESSURE: 117480 -19.0475 -35.4047 162.673 46.5955 -21.0404 -1.25985 165.423 -64.6026 -103.327 GPRESSURE: 117480 16.0062 24.6848 224.68 4.68508 15.8429 43.9239 117.288 -114.885 -72.5759 PRESSAVG: 117480 27.9331 -150.264 55.4874 -38.5303 14.782 -49.8113 62.0678 -101.934 -72.4408 GPRESSAVG: 117480 21.2439 -137.364 50.9226 -44.1671 19.7142 -51.5415 71.4197 -93.4265 -69.6533 TIMING: 117480 CPU: 309.071, 0.00255525/step Wall: 309.071, 0.00255525/step, 8.5175e-05 hours remaining, 208.203125 MB of memory in use. ENERGY: 117480 527.5576 1588.2856 1757.8305 89.6573 -226541.9441 21017.5944 101.1752 0.0000 28847.8181 -172612.0254 250.1832 -201459.8435 -172532.0717 250.0431 -47.8050 -13.5756 542824.7959 -9.9086 -9.5650 PRESSURE: 117520 15.547 -189.5 -17.7659 -176.782 -217.505 -45.349 5.43205 -115.2 -50.5725 GPRESSURE: 117520 48.4733 -206.659 -0.632727 -277.256 -160.256 -117.792 -11.4658 -53.2773 -27.9449 PRESSAVG: 117520 -3.18936 -48.6303 21.871 -0.290156 -2.76433 -30.2007 25.1368 -96.4704 2.2377 GPRESSAVG: 117520 0.455415 -47.8621 19.2583 -2.28853 -5.14123 -21.8767 22.4371 -105.036 1.09891 TIMING: 117520 CPU: 309.174, 0.00257268/step Wall: 309.174, 0.00257268/step, 5.71707e-05 hours remaining, 208.203125 MB of memory in use. ENERGY: 117520 537.0183 1564.9368 1730.6187 82.7859 -226355.4613 20946.6825 92.9763 0.0000 28748.9417 -172651.5011 249.3257 -201400.4428 -172568.3523 250.4623 -84.1769 -46.5758 543999.7220 -1.2387 -1.1956 PRESSURE: 117560 -216.243 -139.682 -29.4891 -150.43 -122.246 -96.0092 38.5378 -161.327 -367.521 GPRESSURE: 117560 -218.797 -99.83 -38.5127 -44.9232 -89.5535 3.30397 16.3095 -195.54 -302.831 PRESSAVG: 117560 26.6848 -113.996 -71.5462 -125.077 -63.8381 14.9806 -33.3142 -55.7776 9.21763 GPRESSAVG: 117560 25.7539 -112.583 -64.4612 -127.57 -65.1846 8.43657 -33.1345 -47.2316 10.4914 TIMING: 117560 CPU: 309.276, 0.0025532/step Wall: 309.276, 0.0025532/step, 2.83689e-05 hours remaining, 208.203125 MB of memory in use. ENERGY: 117560 507.2455 1539.9640 1759.2855 86.5394 -226285.6049 20729.7869 92.5441 0.0000 28962.8519 -172607.3877 251.1809 -201570.2396 -172529.5360 249.8597 -235.3371 -203.7273 543871.8001 -9.3119 -9.6464 PRESSURE: 117600 -90.2399 -94.9993 -3.31149 -170.288 -57.6998 31.4716 127.511 -12.7953 -78.4885 GPRESSURE: 117600 -22.7987 -137.125 57.1164 -142.444 -46.3315 35.2768 69.8481 -42.3006 -66.3955 PRESSAVG: 117600 24.0322 -92.0902 -41.7707 -128.216 -38.7764 14.5099 57.0816 -43.6983 -143.25 GPRESSAVG: 117600 22.7353 -94.2411 -48.081 -126.126 -37.7592 17.4969 59.4046 -47.9675 -143.364 TIMING: 117600 CPU: 309.378, 0.00255656/step Wall: 309.378, 0.00255657/step, 0 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: 117600 532.8346 1531.9182 1754.3087 81.8408 -226725.4028 21185.3626 96.4235 0.0000 28857.9978 -172684.7166 250.2715 -201542.7143 -172599.6737 250.2082 -75.4761 -45.1752 543318.0225 -52.6649 -52.7960 TCL: Setting parameter langevintemp to 255 TCL: Setting parameter langevinpistontemp to 255 TCL: Running for 600 steps PRESSURE: 117600 -90.3213 -95.6775 -5.57335 -170.967 -64.9976 27.5624 125.249 -16.7044 -80.3059 GPRESSURE: 117600 -22.7241 -137.435 56.535 -142.755 -46.5429 34.3541 69.2666 -43.2232 -66.0887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117600 532.8346 1531.9182 1754.3087 81.8408 -226725.4035 21185.3625 96.4235 0.0000 28857.1391 -172685.5761 250.2641 -201542.7152 -172602.4109 250.2641 -78.5416 -45.1186 543318.0225 -78.5416 -45.1186 PRESSURE: 117640 190.232 -63.8726 -114.688 -123.394 414.952 -43.5476 5.37599 -60.5167 171.626 GPRESSURE: 117640 182.164 -44.0696 -187.197 -79.5935 458.32 -22.7946 94.58 -145.195 240.923 PRESSAVG: 117640 -42.2935 -71.2347 -10.8238 -135.644 95.0179 25.2758 120.373 -4.21194 59.4895 GPRESSAVG: 117640 -39.9443 -68.0886 -9.47887 -135.448 93.069 21.5146 119.467 -2.70854 59.6622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117640 CPU: 309.486, 0.00255696/step Wall: 309.486, 0.00255696/step, 0.000397749 hours remaining, 208.203125 MB of memory in use. ENERGY: 117640 520.5291 1545.6386 1751.5799 88.8821 -227296.1409 21657.3536 98.8784 0.0000 29025.6892 -172607.5901 251.7258 -201633.2793 -172521.7238 251.1012 258.9365 293.8025 542170.7622 37.4046 37.5956 PRESSURE: 117680 105.967 -287.678 60.3384 -355.37 153.706 -3.97335 110.234 22.1339 25.5762 GPRESSURE: 117680 179.235 -187.166 108.173 -344.806 196.174 -11.4972 84.4804 -114.515 17.9102 PRESSAVG: 117680 -39.2351 -95.8755 -53.4738 -162.788 126.672 -91.0009 23.7225 -84.6421 -64.7391 GPRESSAVG: 117680 -39.6461 -95.4502 -57.9822 -162.619 130.778 -83.885 20.3681 -98.1381 -68.1928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117680 CPU: 309.589, 0.00257915/step Wall: 309.589, 0.00257915/step, 0.000372544 hours remaining, 208.203125 MB of memory in use. ENERGY: 117680 539.3897 1525.3250 1759.2370 88.2407 -226851.2236 21429.5157 97.0881 0.0000 28823.9970 -172588.4303 249.9766 -201412.4274 -172508.2135 250.2912 95.0831 131.1066 542035.9679 7.5658 7.6462 PRESSURE: 117720 -569.539 -11.3095 -42.4818 -98.69 -251.443 -135.737 34.487 -99.4444 -316.3 GPRESSURE: 117720 -572.532 20.6923 -65.9212 -25.861 -163.444 -41.6367 78.797 -123.389 -280.731 PRESSAVG: 117720 -51.4143 -127.65 -11.3493 -206.089 73.0725 24.1597 49.1815 60.7059 -32.683 GPRESSAVG: 117720 -47.6759 -135.527 -9.17234 -199.104 71.8082 26.9601 54.4405 66.5566 -35.1086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117720 CPU: 309.692, 0.0025657/step Wall: 309.692, 0.00256569/step, 0.000342093 hours remaining, 208.203125 MB of memory in use. ENERGY: 117720 531.3029 1549.7550 1749.6918 90.2200 -226110.3764 20662.5788 95.7083 0.0000 28910.1973 -172520.9222 250.7242 -201431.1195 -172439.9958 250.3937 -379.0943 -338.9024 542907.1766 -3.6749 -3.6588 PRESSURE: 117760 -96.0741 47.6294 69.5844 -34.8917 -151.897 -152.488 105.965 -105.839 -297.456 GPRESSURE: 117760 -55.6674 15.5238 65.4445 2.56294 -153.538 -157.543 183.472 -162.772 -245.782 PRESSAVG: 117760 -28.0199 50.0531 4.89011 -31.663 21.182 -24.4203 64.0026 18.3376 -32.9634 GPRESSAVG: 117760 -30.2928 53.5933 8.03643 -36.5015 22.8939 -28.2355 60.3295 23.8698 -31.5409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117760 CPU: 309.794, 0.00255844/step Wall: 309.794, 0.00255844/step, 0.000312698 hours remaining, 208.203125 MB of memory in use. ENERGY: 117760 532.3222 1572.0138 1748.3496 75.9739 -226481.5476 20977.1093 91.3369 0.0000 28994.3147 -172490.1272 251.4537 -201484.4419 -172409.8770 251.2399 -181.8091 -151.6625 542572.9112 -13.2671 -12.9800 PRESSURE: 117800 0.785032 -44.3583 155.136 -139.842 83.0705 -73.211 122.408 -81.84 -6.87788 GPRESSURE: 117800 53.0546 -82.2617 185.488 -111.6 122.232 -121.567 112.425 -135.22 -6.39521 PRESSAVG: 117800 -61.3779 27.2681 31.3582 -63.6759 19.7071 -37.0544 44.434 -28.9595 -28.1119 GPRESSAVG: 117800 -63.7155 28.3803 33.3372 -62.8292 15.6169 -43.6334 49.7654 -35.5968 -22.4326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117800 CPU: 309.897, 0.00256672/step Wall: 309.897, 0.00256672/step, 0.000285191 hours remaining, 208.203125 MB of memory in use. ENERGY: 117800 548.5061 1590.7516 1728.8163 84.7477 -226242.8683 20898.4351 92.9117 0.0000 28862.5450 -172436.1547 250.3110 -201298.6997 -172348.7916 251.0058 25.6592 56.2973 541340.7270 -23.2609 -23.5104 PRESSURE: 117840 37.8988 137.487 -39.96 62.6328 167.335 25.8624 -93.5985 56.515 101.915 GPRESSURE: 117840 23.1313 175.91 25.3624 81.9566 239.442 36.954 -150.178 -33.9951 136.868 PRESSAVG: 117840 86.0055 62.3375 29.1802 -28.7489 -3.23756 -11.8907 -14.6875 -6.28412 23.728 GPRESSAVG: 117840 84.4944 71.3238 29.1987 -39.0879 4.57025 -12.0852 -20.7422 -8.88676 16.9691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117840 CPU: 309.999, 0.00256075/step Wall: 309.999, 0.00256075/step, 0.000256075 hours remaining, 208.203125 MB of memory in use. ENERGY: 117840 484.6815 1561.1963 1747.8813 82.7563 -226665.3429 21245.0775 86.1017 0.0000 29044.4687 -172413.1796 251.8887 -201457.6482 -172334.4495 251.4131 102.3830 133.1470 541308.4454 35.4986 35.3446 PRESSURE: 117880 -97.084 64.4856 279.183 22.0948 -100.703 58.3768 200.705 118.677 179.363 GPRESSURE: 117880 0.458979 -24.2294 314.403 91.0105 -89.9884 118.773 87.1685 121.348 180.992 PRESSAVG: 117880 -52.6672 24.4933 80.3759 -23.6016 -15.4172 -33.3127 15.575 10.9864 -78.8735 GPRESSAVG: 117880 -51.0698 15.4473 82.2568 -19.2732 -21.2486 -28.8507 20.1904 19.7111 -73.4964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117880 CPU: 310.102, 0.00257677/step Wall: 310.102, 0.00257677/step, 0.000229046 hours remaining, 208.203125 MB of memory in use. ENERGY: 117880 508.9041 1558.2971 1744.2781 97.1565 -226392.9781 21009.6110 100.4104 0.0000 29064.6625 -172309.6585 252.0638 -201374.3210 -172224.3435 250.8585 -6.1413 30.4875 541971.2744 -48.9860 -48.6049 PRESSURE: 117920 -60.3188 -193.297 16.0379 -149.266 -370.072 -84.0334 -95.3686 -9.45691 88.0761 GPRESSURE: 117920 13.9856 -155.047 63.3204 -179.844 -329.663 -109.427 -165.982 -2.28876 74.5153 PRESSAVG: 117920 9.53095 -38.5138 110.934 -44.2408 -139.43 7.62058 20.9381 81.0829 191.994 GPRESSAVG: 117920 7.93008 -45.1948 102.446 -33.2516 -138.526 4.79288 18.9222 79.0197 191.901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117920 CPU: 310.205, 0.00256091/step Wall: 310.205, 0.00256091/step, 0.000199182 hours remaining, 208.203125 MB of memory in use. ENERGY: 117920 566.9214 1522.0611 1760.1539 81.3667 -226332.1781 21118.4618 100.5922 0.0000 28938.9934 -172243.6276 250.9740 -201182.6211 -172168.2273 251.3754 -114.1050 -80.3874 542623.3786 20.6985 20.4350 PRESSURE: 117960 86.0063 -100.299 77.0942 -9.24767 105.997 3.88942 -41.2802 97.8273 114.091 GPRESSURE: 117960 130.109 -108.117 3.36918 -21.6607 163.374 -33.8756 -82.67 130.875 130.436 PRESSAVG: 117960 79.7266 -104.461 2.37823 -30.4242 -126.94 -12.5007 -122.265 65.6952 132.197 GPRESSAVG: 117960 81.8051 -100.749 3.28809 -48.789 -124.434 -14.6455 -120.458 64.407 129.189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117960 CPU: 310.307, 0.00256113/step Wall: 310.307, 0.00256113/step, 0.000170742 hours remaining, 208.203125 MB of memory in use. ENERGY: 117960 523.4301 1543.5128 1763.6820 94.2728 -226501.8872 21190.4403 92.2723 0.0000 29061.9920 -172232.2847 252.0407 -201294.2767 -172152.4869 251.6778 102.0315 141.3061 542018.8189 28.3277 28.8532 PRESSURE: 118000 -57.4593 -51.106 37.6826 5.432 -45.1757 84.2623 -41.513 177.096 259.616 GPRESSURE: 118000 7.4921 74.3648 -25.7804 -29.9991 37.0421 26.7826 -5.22885 222.457 224.461 PRESSAVG: 118000 -70.1668 -33.8275 62.6994 43.831 -19.6011 -44.9125 -38.717 51.0852 179.949 GPRESSAVG: 118000 -67.8917 -28.8838 64.0516 48.1086 -22.1569 -40.7071 -40.0283 51.7861 181.076 TIMING: 118000 CPU: 310.412, 0.00261703/step Wall: 310.412, 0.00261703/step, 0.000145391 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: 118000 508.6271 1558.6138 1754.6112 99.8354 -226337.6926 21088.7161 93.1493 0.0000 29004.8200 -172229.3198 251.5448 -201234.1398 -172146.6425 252.0803 52.3269 89.6651 541634.5479 30.0603 30.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118040 144.87 -49.6975 108.629 -107.055 -206.9 -154.127 149.718 -27.1401 -23.231 GPRESSURE: 118040 165.522 -32.7738 56.7143 -116.744 -124.632 -221.611 150.043 58.3168 -12.9191 PRESSAVG: 118040 196.964 -86.596 88.2458 -90.0778 -135.132 -162.317 77.2514 -46.8306 76.3107 GPRESSAVG: 118040 192.815 -87.0381 84.5194 -86.1525 -130.403 -163.324 82.8558 -44.6104 75.2325 TIMING: 118040 CPU: 310.545, 0.0033329/step Wall: 310.545, 0.0033329/step, 0.000148129 hours remaining, 208.203125 MB of memory in use. ENERGY: 118040 499.6603 1553.1090 1750.4193 91.5896 -226207.7219 20838.3374 93.8287 0.0000 29192.8427 -172187.9348 253.1755 -201380.7775 -172106.5970 251.6621 -28.4202 9.3237 542614.7954 46.0474 45.8817 PRESSURE: 118080 64.1081 -92.0093 39.8836 -174.858 -291.309 96.2738 102.445 183.238 7.79282 GPRESSURE: 118080 94.3018 -52.7739 50.0509 -226.739 -248.731 39.5555 106.756 67.8795 45.2023 PRESSAVG: 118080 164.427 12.428 -74.6405 -58.0453 -173.67 -17.1163 -12.5446 89.4922 -33.2228 GPRESSAVG: 118080 168.689 7.86999 -68.9697 -59.9961 -175.359 -17.2555 -15.671 82.8763 -35.7487 TIMING: 118080 CPU: 310.648, 0.00257865/step Wall: 310.648, 0.00257865/step, 8.5955e-05 hours remaining, 208.203125 MB of memory in use. ENERGY: 118080 499.1713 1610.3687 1741.3509 91.4182 -226156.5273 20769.6609 103.0993 0.0000 29212.1816 -172129.2765 253.3432 -201341.4580 -172048.6109 252.3336 -73.1362 -36.4089 542686.2224 -14.1553 -14.1398 PRESSURE: 118120 54.7958 53.4389 -2.18585 -72.6794 -93.2765 -87.4523 44.8117 -103.911 -108.069 GPRESSURE: 118120 69.3633 3.79638 74.8312 -57.8134 -73.0357 -57.7014 -20.0649 -80.8902 -38.1346 PRESSAVG: 118120 268.557 -25.7678 90.9509 -151.719 -174.033 -30.9367 136.913 1.22926 -13.3089 GPRESSAVG: 118120 262.864 -28.9684 83.6618 -145.993 -171.426 -29.573 135.676 -0.0207808 -9.94291 TIMING: 118120 CPU: 310.752, 0.00259316/step Wall: 310.752, 0.00259316/step, 5.76258e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 118120 516.3821 1543.6399 1751.5816 90.2434 -226172.9651 20959.4382 96.7738 0.0000 29053.9429 -172160.9632 251.9709 -201214.9061 -172079.3846 252.4355 -48.8498 -13.9357 543344.2143 27.0716 27.1650 PRESSURE: 118160 283.162 -53.3714 104.713 -164.147 -199.255 -173.983 92.0936 -207.907 -3.30108 GPRESSURE: 118160 339.266 -7.72287 136.234 -105.396 -176.991 -133.175 45.9447 -206.743 20.5392 PRESSAVG: 118160 61.8707 55.9615 31.3662 -58.5405 -181.187 -95.0431 43.45 -121.799 8.8381 GPRESSAVG: 118160 66.936 68.0235 31.8568 -57.4739 -182.185 -95.8867 42.5119 -110.095 4.65537 TIMING: 118160 CPU: 310.855, 0.0025685/step Wall: 310.855, 0.0025685/step, 2.85388e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 118160 538.3555 1530.7551 1766.2005 88.9945 -226090.4006 21017.0394 102.3626 0.0000 28965.5046 -172081.1884 251.2039 -201046.6930 -171996.4311 251.5848 26.8686 60.9380 543246.8865 -36.8261 -36.8646 PRESSURE: 118200 137.589 -129.477 6.688 -190.04 -14.5392 -176.238 50.4816 -192.346 -87.1168 GPRESSURE: 118200 163.754 -169.09 -2.23007 -224.508 39.137 -141.801 41.4852 -162.953 -54.148 PRESSAVG: 118200 185.554 -57.5192 13.7533 -129.651 -95.0974 -116.962 34.5957 -142.795 -105.631 GPRESSAVG: 118200 189.602 -53.137 20.8828 -141.532 -96.7927 -120.853 34.0988 -143.533 -108.851 TIMING: 118200 CPU: 310.958, 0.00257252/step Wall: 310.958, 0.00257252/step, 0 hours remaining, 208.406250 MB of memory in use. ENERGY: 118200 514.0907 1551.8097 1730.1385 80.2101 -226298.7532 21192.6827 106.5381 0.0000 29062.9704 -172060.3130 252.0492 -201123.2834 -171981.1724 251.8649 11.9776 49.5808 543468.0543 -5.0581 -5.3471 TCL: Setting parameter langevintemp to 256 TCL: Setting parameter langevinpistontemp to 256 TCL: Running for 600 steps PRESSURE: 118200 139.531 -130.834 8.34031 -191.397 -17.2036 -175.286 52.1341 -191.394 -84.5167 GPRESSURE: 118200 163.113 -169.18 -2.82374 -224.598 39.3408 -141.554 40.8918 -162.707 -53.7421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 118200 514.0907 1551.8097 1730.1385 80.2101 -226298.7531 21192.6827 106.5381 0.0000 29062.1047 -172061.1786 252.0416 -201123.2833 -171982.6007 252.0416 12.6036 49.5707 543468.0543 12.6036 49.5707 PRESSURE: 118240 2.05539 -86.5285 53.184 -81.8558 -134.435 52.2 89.8762 34.8909 -249.482 GPRESSURE: 118240 74.3667 -110.385 16.5353 -65.5237 -100.03 68.9357 139.113 42.3313 -241.74 PRESSAVG: 118240 86.3944 -39.9534 -21.2052 -83.4169 47.6965 -3.71728 16.3167 -21.7206 -130.358 GPRESSAVG: 118240 79.9292 -42.574 -26.9323 -84.0056 48.0439 1.22663 19.5553 -33.7898 -122.817 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118240 CPU: 311.066, 0.00256616/step Wall: 311.066, 0.00256616/step, 0.00039918 hours remaining, 208.406250 MB of memory in use. ENERGY: 118240 495.0640 1570.0820 1747.4010 94.9291 -225890.4825 20722.6084 100.9675 0.0000 29179.9022 -171979.5283 253.0632 -201159.4306 -171895.4624 252.5576 -127.2872 -89.1345 544171.8491 1.2442 1.7186 PRESSURE: 118280 463.601 -98.5289 21.4744 -74.2203 184.859 -68.3536 4.81474 -59.7495 -70.7504 GPRESSURE: 118280 485.041 -137.78 35.7365 -40.1838 194.438 -194.544 -28.0679 -22.1564 3.7675 PRESSAVG: 118280 116.606 -83.9765 -28.5749 -64.4751 -56.2119 36.8656 -12.526 27.1802 -47.3384 GPRESSAVG: 118280 118.201 -92.8097 -22.7174 -57.4306 -53.3899 29.5704 -3.67036 42.3732 -49.7359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118280 CPU: 311.168, 0.00255141/step Wall: 311.168, 0.00255141/step, 0.000368537 hours remaining, 208.406250 MB of memory in use. ENERGY: 118280 483.0427 1541.1161 1737.8719 83.9456 -226318.3641 21185.7462 99.0563 0.0000 29158.3976 -172029.1878 252.8767 -201187.5853 -171942.4023 252.4824 192.5698 227.7489 543200.0835 4.3518 5.0250 PRESSURE: 118320 -184.309 -6.50209 1.2209 -9.98475 -46.4725 24.5505 -72.5278 65.2675 -68.428 GPRESSURE: 118320 -86.1215 -56.9843 -21.9743 73.844 -54.1654 42.6414 -145.268 115.721 -54.5057 PRESSAVG: 118320 123.536 -50.8681 -39.2204 -28.3204 -26.3095 -37.9184 -79.6161 -17.3283 -68.7869 GPRESSAVG: 118320 125.182 -44.3927 -38.9659 -31.2541 -30.8906 -28.4636 -93.1806 -25.4353 -64.6887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118320 CPU: 311.27, 0.00254689/step Wall: 311.27, 0.00254689/step, 0.000339585 hours remaining, 208.406250 MB of memory in use. ENERGY: 118320 505.9071 1519.2981 1752.6826 88.1307 -226056.9804 20916.3650 101.9403 0.0000 29133.3997 -172039.2569 252.6600 -201172.6566 -171953.3674 252.4705 -99.7364 -64.9309 544326.8220 9.4799 9.8676 PRESSURE: 118360 -40.4961 -31.7394 68.3976 -75.4855 44.6476 -143.745 -51.8471 -147.139 -288.441 GPRESSURE: 118360 -33.5757 -24.427 61.3301 -70.3374 114.794 -216.799 -46.4084 -120.358 -265.368 PRESSAVG: 118360 -53.4879 118.976 -77.0601 93.635 -10.3357 -17.4694 -178.727 6.6546 8.5337 GPRESSAVG: 118360 -55.4468 115.771 -76.9418 91.598 -6.09214 -23.8433 -166.562 5.95109 7.79529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118360 CPU: 311.372, 0.00254367/step Wall: 311.372, 0.00254367/step, 0.000310893 hours remaining, 208.406250 MB of memory in use. ENERGY: 118360 523.5568 1540.8569 1754.7988 83.2819 -226002.0837 20948.2741 104.4449 0.0000 29013.9811 -172032.8891 251.6243 -201046.8702 -171953.4511 252.4288 -94.7631 -61.3834 543955.7817 -18.4300 -17.9145 PRESSURE: 118400 120.049 50.2881 -174.981 -52.8838 220.162 -61.0764 -230.796 -68.3814 -140.941 GPRESSURE: 118400 146.117 45.9716 -207.471 -109.013 266.92 -75.4523 -214.811 -32.2323 -115.349 PRESSAVG: 118400 -4.40376 38.2152 135.369 -30.5095 40.1876 -85.0478 36.2678 -95.5096 -71.1121 GPRESSAVG: 118400 1.27654 37.8565 129.026 -25.7746 39.7187 -84.988 31.2896 -90.2504 -75.3365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118400 CPU: 311.474, 0.00255624/step Wall: 311.474, 0.00255624/step, 0.000284027 hours remaining, 208.406250 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: 118400 524.5800 1555.0886 1769.9972 86.0924 -226237.4542 21086.2680 96.9003 0.0000 29157.6489 -171960.8787 252.8703 -201118.5276 -171879.2314 252.8873 66.4233 99.2293 543967.7394 -11.7761 -11.4471 PRESSURE: 118440 -84.6127 -118.025 21.0817 -213.918 -15.7621 61.4212 79.3635 117.535 -58.7192 GPRESSURE: 118440 -14.5667 -62.2197 78.8113 -278.845 70.2046 53.5076 30.8284 122.27 -121.588 PRESSAVG: 118440 77.7951 -28.1621 -22.1404 -131.076 114.301 38.9682 -4.08146 60.577 -136.698 GPRESSAVG: 118440 76.5552 -28.3777 -12.7352 -135.842 114.49 35.4935 -6.50039 47.3487 -135.834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118440 CPU: 311.576, 0.00256181/step Wall: 311.576, 0.00256181/step, 0.000256181 hours remaining, 208.406250 MB of memory in use. ENERGY: 118440 539.8086 1577.5595 1759.1250 85.1899 -225944.7419 20864.0637 106.6993 0.0000 29046.5172 -171965.7786 251.9065 -201012.2959 -171887.1692 252.5341 -53.0314 -21.9835 543977.2703 18.4660 18.4035 PRESSURE: 118480 12.3049 -92.6337 118.788 -134.969 146.097 111.888 177.313 202.814 -398.138 GPRESSURE: 118480 49.77 10.2953 161.518 -176.5 207.228 34.0674 153.944 199.023 -386.841 PRESSAVG: 118480 152.143 -55.0896 26.3001 -124.781 63.9217 -7.32663 88.5717 77.2313 -208.446 GPRESSAVG: 118480 152.508 -49.1811 19.9308 -124.439 67.3144 -6.29212 87.4136 86.0831 -210.765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118480 CPU: 311.679, 0.00256706/step Wall: 311.679, 0.00256706/step, 0.000228183 hours remaining, 208.406250 MB of memory in use. ENERGY: 118480 546.9287 1590.7321 1737.1656 92.9555 -225945.0843 20864.7815 103.7846 0.0000 29005.8720 -172002.8643 251.5540 -201008.7363 -171924.2237 252.6448 -79.9121 -43.2812 544873.4767 2.5395 3.0191 PRESSURE: 118520 255.204 -81.6506 73.5841 -127.387 46.4689 -49.3378 16.1171 23.61 -92.5148 GPRESSURE: 118520 316.24 4.31493 54.1452 -121.369 81.3828 -159.623 -48.2339 16.9875 -83.1099 PRESSAVG: 118520 205.966 -6.34068 127.137 -65.9137 16.4352 -61.1113 128.549 15.5727 -194.044 GPRESSAVG: 118520 202.393 -10.8727 132.086 -66.0961 17.1836 -64.8149 126.882 13.1818 -191.407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118520 CPU: 311.781, 0.00255264/step Wall: 311.781, 0.00255264/step, 0.000198538 hours remaining, 208.406250 MB of memory in use. ENERGY: 118520 492.8781 1618.0274 1741.2526 85.5501 -226072.4510 21054.3496 95.6384 0.0000 29078.9244 -171905.8304 252.1875 -200984.7548 -171829.5026 252.8042 69.7193 104.8377 544303.0457 9.4524 9.3899 PRESSURE: 118560 74.3493 -28.7476 -160.595 -7.99736 -149.518 20.1018 -197.558 100.635 33.5016 GPRESSURE: 118560 109.614 -63.2779 -192.132 -74.7458 -78.7517 31.2524 -193.82 90.447 43.6893 PRESSAVG: 118560 164.141 -15.2849 25.2946 -8.99862 -67.1419 -3.60291 -25.6122 81.678 13.6866 GPRESSAVG: 118560 168.886 -19.2584 13.5395 -4.09426 -75.9662 4.16267 -11.5306 78.5833 17.0756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118560 CPU: 311.883, 0.00255651/step Wall: 311.883, 0.00255651/step, 0.000170434 hours remaining, 208.406250 MB of memory in use. ENERGY: 118560 492.1384 1590.7917 1743.8115 93.1778 -226006.8558 20939.1028 99.4082 0.0000 29145.4931 -171902.9323 252.7648 -201048.4254 -171826.1064 253.2762 -13.8889 24.8506 544260.1995 36.8952 36.6650 PRESSURE: 118600 -153.293 46.3394 -9.9573 38.95 -252.085 115.303 -46.0423 145.593 118.078 GPRESSURE: 118600 -114.088 88.008 -40.442 -60.5218 -199.569 134.473 -74.0615 65.4183 120.684 PRESSAVG: 118600 28.0613 -4.927 108.529 11.8102 -88.9054 30.6906 67.7899 89.1644 -36.9473 GPRESSAVG: 118600 23.333 -3.65189 114.623 13.3284 -81.439 26.1341 56.0359 93.1517 -38.2105 TIMING: 118600 CPU: 311.985, 0.00255349/step Wall: 311.985, 0.00255349/step, 0.00014186 hours remaining, 208.406250 MB of memory in use. ENERGY: 118600 543.4685 1567.9011 1744.7935 83.9401 -226225.2631 21004.9064 104.5414 0.0000 29283.8097 -171891.9024 253.9644 -201175.7121 -171805.4096 253.3892 -95.7666 -64.3240 544463.6137 -32.5971 -32.1055 PRESSURE: 118640 514.511 15.5427 -52.0605 9.01894 227.863 22.4671 -26.1718 -43.3828 113.811 GPRESSURE: 118640 518.396 110.383 -111.109 -87.4815 278.654 70.3855 -47.4632 -11.0667 175.661 PRESSAVG: 118640 3.07406 -36.0031 -44.0882 -52.2559 -67.8105 82.563 -56.2798 61.5026 9.63944 GPRESSAVG: 118640 4.95383 -37.0607 -44.7635 -49.4182 -69.9696 84.0935 -54.3549 61.4646 9.62215 TIMING: 118640 CPU: 312.087, 0.00255047/step Wall: 312.087, 0.00255047/step, 0.000113354 hours remaining, 208.406250 MB of memory in use. ENERGY: 118640 505.3854 1563.6552 1727.1683 92.5950 -226445.3567 21406.1542 100.8562 0.0000 29196.9995 -171852.5430 253.2115 -201049.5425 -171770.9754 253.1764 285.3949 324.2370 543834.6858 -18.3657 -18.4645 PRESSURE: 118680 -272.671 -39.5564 87.4001 -25.944 -256.066 124.682 181.033 10.8733 -265.049 GPRESSURE: 118680 -224.243 35.8458 57.296 -126.14 -175.098 92.3335 142.715 51.6583 -291.111 PRESSAVG: 118680 69.6768 -60.3757 42.8588 -43.7343 86.0319 21.7068 94.2854 -73.7297 -118.408 GPRESSAVG: 118680 72.0521 -46.0051 45.7633 -56.5833 89.8793 22.5455 80.9335 -72.9272 -125.49 TIMING: 118680 CPU: 312.19, 0.00255541/step Wall: 312.19, 0.00255541/step, 8.51804e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 118680 511.0816 1562.0527 1741.8020 83.2724 -225726.8135 20726.8122 100.3652 0.0000 29122.9372 -171878.4903 252.5692 -201001.4274 -171793.5372 252.6978 -264.5956 -230.1509 545936.7568 12.4336 12.1472 PRESSURE: 118720 -112.848 100.733 85.6719 171.229 -42.544 111.633 236.087 64.2063 -34.9156 GPRESSURE: 118720 -25.6564 11.4073 100.655 234.186 -55.6227 54.4171 294.197 36.1334 8.5562 PRESSAVG: 118720 21.2943 -56.148 80.8148 -11.9067 52.4227 36.6133 207.566 -49.3772 -93.2445 GPRESSAVG: 118720 23.0594 -65.5671 82.0752 -13.7374 46.7685 34.6977 225.023 -47.6397 -89.8843 TIMING: 118720 CPU: 312.292, 0.00256985/step Wall: 312.292, 0.00256985/step, 5.71078e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 118720 520.4067 1576.4080 1736.9247 91.4896 -225991.8806 21041.4854 98.9404 0.0000 29075.8844 -171850.3415 252.1611 -200926.2259 -171768.9963 252.3106 -63.4359 -24.2410 545231.2842 -6.5092 -6.6855 PRESSURE: 118760 -128.198 -73.0189 -31.9481 47.7396 -82.9373 77.2665 98.816 76.1303 70.2715 GPRESSURE: 118760 -75.9843 -74.1123 -62.9659 85.7903 -34.2314 111.808 98.3035 -1.44146 83.9368 PRESSAVG: 118760 21.3803 -30.3828 8.19047 66.4538 -14.503 24.5099 150.952 6.51955 -0.395589 GPRESSAVG: 118760 13.1623 -36.5085 3.09555 80.9099 -12.4705 21.6017 144.697 14.8564 4.69802 TIMING: 118760 CPU: 312.396, 0.00257705/step Wall: 312.396, 0.00257705/step, 2.86339e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 118760 504.7237 1599.3084 1731.6812 98.3880 -226020.4239 21025.9582 94.7470 0.0000 29156.8716 -171808.7459 252.8635 -200965.6175 -171722.2420 253.1878 -46.9547 -8.7596 544818.5239 2.1606 1.7966 PRESSURE: 118800 -5.20787 -71.4858 -146.811 44.9536 -148.715 -145.945 -144.922 -157.569 -158.61 GPRESSURE: 118800 36.4175 -11.9137 -87.1703 18.8188 -82.3875 -105.515 -84.6326 -211.732 -163.92 PRESSAVG: 118800 39.2542 -24.1097 -75.5587 99.8839 -58.0572 -8.6706 -13.2649 -8.06723 31.7261 GPRESSAVG: 118800 45.1797 -25.6613 -79.3186 95.0951 -63.3527 1.05306 -9.61924 -23.8034 30.1978 TIMING: 118800 CPU: 312.498, 0.00256232/step Wall: 312.498, 0.00256232/step, 0 hours remaining, 208.406250 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: 118800 554.5197 1592.0388 1730.5944 84.5349 -225916.7643 20843.3236 95.9542 0.0000 29268.5513 -171747.2473 253.8321 -201015.7987 -171667.8360 253.2960 -104.1777 -69.9634 544558.6903 4.3077 4.0083 TCL: Setting parameter langevintemp to 257 TCL: Setting parameter langevinpistontemp to 257 TCL: Running for 600 steps PRESSURE: 118800 -6.92762 -72.6064 -143.792 43.8328 -150.903 -143.339 -141.902 -154.963 -162.663 GPRESSURE: 118800 36.2796 -12.2659 -87.2793 18.4664 -81.6225 -105.108 -84.7414 -211.325 -165.236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118800 554.5197 1592.0388 1730.5944 84.5349 -225916.7643 20843.3236 95.9542 0.0000 29267.6780 -171748.1207 253.8245 -201015.7987 -171667.0451 253.8245 -106.8313 -70.1931 544558.6903 -106.8313 -70.1931 PRESSURE: 118840 189.194 33.4424 19.4406 138.996 -39.3676 115.304 -18.3433 112.864 190.596 GPRESSURE: 118840 225.209 40.3863 -53.4485 185.548 7.10062 96.4513 50.9626 106.239 210.65 PRESSAVG: 118840 84.1009 -69.68 34.5749 38.2781 -28.7137 -111.628 4.14756 -124.535 86.8962 GPRESSAVG: 118840 86.6343 -68.3213 36.866 43.3053 -24.2957 -122.186 0.745812 -123.986 81.0709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118840 CPU: 312.606, 0.00255782/step Wall: 312.606, 0.00255782/step, 0.000397883 hours remaining, 208.406250 MB of memory in use. ENERGY: 118840 491.6316 1627.1771 1748.2330 83.9002 -226032.0955 20971.6519 88.9028 0.0000 29244.8582 -171775.7408 253.6266 -201020.5990 -171695.7000 253.1293 113.4740 147.6532 543644.5165 47.4278 47.8031 PRESSURE: 118880 56.3737 -79.0662 -7.1043 -12.7387 79.5737 -54.8706 -95.4327 -42.7755 -103.871 GPRESSURE: 118880 79.316 -137.235 24.1947 -44.0388 102.398 -61.7404 -1.59894 26.5906 -53.1909 PRESSAVG: 118880 39.7122 -68.5495 28.5941 15.0023 -58.0377 19.0929 -27.4362 26.2353 95.4355 GPRESSAVG: 118880 32.1692 -61.0584 22.7126 8.06639 -58.6688 27.9424 -19.9587 27.9207 103.831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118880 CPU: 312.708, 0.00256014/step Wall: 312.708, 0.00256014/step, 0.000369798 hours remaining, 208.406250 MB of memory in use. ENERGY: 118880 475.4861 1592.4895 1738.9918 86.5075 -226000.6866 20955.8863 89.7841 0.0000 29387.4342 -171674.1072 254.8631 -201061.5414 -171591.7698 253.7002 10.6923 42.8411 544160.4005 25.7033 25.7771 PRESSURE: 118920 -18.5089 131.505 -87.1998 202.232 -152.135 -108.736 -225.727 -83.1784 95.8916 GPRESSURE: 118920 33.0872 126.648 -41.2045 233.252 -71.7968 -75.3671 -204.792 -174.922 62.2753 PRESSAVG: 118920 30.026 14.3842 -35.8941 87.6087 -56.087 -95.1668 -143.016 -75.0565 -34.0645 GPRESSAVG: 118920 33.7491 12.672 -33.0702 90.1381 -54.2306 -107.566 -143.424 -64.9736 -40.9706 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118920 CPU: 312.811, 0.00255974/step Wall: 312.811, 0.00255974/step, 0.000341298 hours remaining, 208.406250 MB of memory in use. ENERGY: 118920 523.0131 1581.6389 1741.1563 97.3639 -226098.8058 21101.9436 96.5377 0.0000 29333.9236 -171623.2288 254.3990 -200957.1523 -171538.1267 254.5686 -24.9174 7.8552 544056.9852 -20.0418 -20.4841 PRESSURE: 118960 -97.9125 -116.304 -95.17 -79.1314 -258.254 -181.341 -177.698 -85.6802 40.1461 GPRESSURE: 118960 -95.0232 -192.709 -145.519 -74.078 -190.112 -161.167 -211.411 -124.942 77.8533 PRESSAVG: 118960 22.3464 -52.1209 -43.6766 -3.05671 -117.407 -115.424 -176.321 -55.5739 89.044 GPRESSAVG: 118960 17.6655 -38.2464 -34.6946 -17.9176 -122.361 -108.751 -189.647 -55.5602 97.9804 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118960 CPU: 312.913, 0.00256063/step Wall: 312.913, 0.00256063/step, 0.000312966 hours remaining, 208.406250 MB of memory in use. ENERGY: 118960 531.4517 1551.3703 1752.9941 87.8784 -225799.4652 20984.5839 92.0191 0.0000 29166.2059 -171632.9617 252.9445 -200799.1676 -171548.4003 253.8686 -105.3400 -69.0938 544626.7230 -2.0054 -2.2383 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119000 123.472 46.9141 30.1944 115.797 -129.909 -108.907 54.8823 -4.43578 72.8587 GPRESSURE: 119000 153.13 69.833 10.9073 73.7318 -94.8451 -114.887 -1.89995 -27.0319 116.868 PRESSAVG: 119000 -37.2134 -70.8903 -24.2584 -25.9709 -24.5862 -100.527 -57.7942 -1.6028 29.2968 GPRESSAVG: 119000 -40.4647 -92.3109 -30.7685 -2.28057 -19.0383 -90.479 -52.5525 -16.3811 26.546 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119000 CPU: 313.033, 0.00300073/step Wall: 313.033, 0.00300072/step, 0.000333414 hours remaining, 208.406250 MB of memory in use. ENERGY: 119000 519.3153 1555.0584 1740.7978 88.3187 -225871.5942 21021.4394 101.0946 0.0000 29259.6449 -171585.9251 253.7548 -200845.5700 -171492.8893 254.3260 22.1406 58.3842 544444.6165 -10.8343 -10.9857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 PRESSURE: 119040 294.118 -145.773 -40.4278 -41.9407 -274.449 -195.227 48.1223 -75.0489 279.154 GPRESSURE: 119040 297.442 -215.842 30.5851 23.9608 -199.316 -274.15 70.1583 -49.9238 306.146 PRESSAVG: 119040 116.644 -67.3667 -2.72184 28.8521 -170.26 -85.9126 70.2906 32.6321 38.738 GPRESSAVG: 119040 122.108 -56.8369 4.43724 34.7801 -171.241 -91.8021 77.4772 34.0189 33.0355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119040 CPU: 313.138, 0.00261203/step Wall: 313.138, 0.00261203/step, 0.000261203 hours remaining, 208.406250 MB of memory in use. ENERGY: 119040 550.5642 1600.1809 1752.6649 93.3570 -225958.5604 21121.3295 108.1843 0.0000 29191.9584 -171540.3212 253.1678 -200732.2796 -171462.5057 253.7063 99.6076 134.7570 543323.6399 -4.9592 -5.3660 PRESSURE: 119080 -122.733 -55.4816 39.1358 29.8279 99.6824 -95.9772 163.802 26.552 -99.7698 GPRESSURE: 119080 -96.7214 20.2887 29.2883 7.10026 120.797 -77.3593 75.042 8.33206 -34.2836 PRESSAVG: 119080 77.909 -35.5246 14.0987 56.1573 -35.1105 -139.742 122.327 -22.4289 40.5986 GPRESSAVG: 119080 78.3489 -39.9754 5.88325 41.7265 -37.0302 -148.15 118.206 -20.7535 43.4238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119080 CPU: 313.24, 0.00254832/step Wall: 313.24, 0.00254832/step, 0.000226517 hours remaining, 208.406250 MB of memory in use. ENERGY: 119080 534.8076 1559.4116 1748.3306 93.2497 -225493.1962 20641.1382 102.5720 0.0000 29266.9319 -171546.7546 253.8180 -200813.6865 -171467.2381 254.2877 -40.9402 -3.4028 543027.8449 27.7990 28.2475 PRESSURE: 119120 -273.094 -267.382 23.3533 -252.488 -131.586 -64.7429 68.1286 46.5761 -103.549 GPRESSURE: 119120 -204.469 -224.492 2.2653 -247.134 -77.1189 -119.407 109.213 134.226 -117.418 PRESSAVG: 119120 -172.647 -76.9229 -8.96142 -19.0767 -63.7451 -62.7655 80.4997 61.7694 34.0511 GPRESSAVG: 119120 -172.856 -71.3991 -3.86885 -26.375 -63.1161 -55.2719 77.857 62.6473 33.4056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119120 CPU: 313.342, 0.00255447/step Wall: 313.342, 0.00255447/step, 0.000198681 hours remaining, 208.406250 MB of memory in use. ENERGY: 119120 529.9116 1568.5759 1743.6821 88.2947 -225285.8224 20484.1896 103.2191 0.0000 29182.3118 -171585.6376 253.0841 -200767.9493 -171502.6612 253.8605 -169.4095 -133.0021 543772.1356 -67.4472 -67.5220 PRESSURE: 119160 274.461 -263.478 -25.1693 -325.29 198.367 -46.5516 -15.8708 -10.0506 98.115 GPRESSURE: 119160 319.138 -275.13 17.8458 -316.63 207.613 5.88476 12.123 -15.6377 174.336 PRESSAVG: 119160 -13.9772 -142.767 30.2781 -161.302 101.707 -43.9063 57.6509 36.5822 4.01345 GPRESSAVG: 119160 -18.1691 -161.017 36.4786 -138.077 104.987 -39.7181 45.9352 30.9293 5.95413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119160 CPU: 313.445, 0.00256721/step Wall: 313.445, 0.00256721/step, 0.000171148 hours remaining, 208.406250 MB of memory in use. ENERGY: 119160 532.4371 1568.3603 1751.6782 91.9496 -226172.7564 21195.8958 101.9345 0.0000 29360.0374 -171570.4635 254.6255 -200930.5009 -171481.4192 253.6623 190.3143 233.6958 542514.8368 30.5811 30.9241 PRESSURE: 119200 -300.236 12.3108 -40.4769 -35.4599 290.052 148.019 -40.9673 98.2539 -205.193 GPRESSURE: 119200 -264.396 17.4346 -4.20752 -26.6876 303.717 193.646 -41.6235 84.4154 -144.284 PRESSAVG: 119200 87.2391 -131.414 -7.63743 -210.173 114.302 168.866 -17.5995 157.654 -64.8173 GPRESSAVG: 119200 91.0987 -118.323 -2.6407 -215.903 111.023 167.129 -10.0605 171.509 -66.9638 TIMING: 119200 CPU: 313.547, 0.00257049/step Wall: 313.547, 0.00257049/step, 0.000142805 hours remaining, 208.406250 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: 119200 561.9063 1522.2403 1721.1030 78.2991 -225687.5484 20853.9130 102.0345 0.0000 29241.7142 -171606.3380 253.5993 -200848.0523 -171522.4659 254.1789 -71.7923 -34.9876 543240.0701 45.5746 45.0525 PRESSURE: 119240 -202.766 63.5648 82.5564 54.2319 -273.424 90.3528 129.456 13.5059 -359.524 GPRESSURE: 119240 -128.055 61.8302 150.137 -4.16386 -249.673 153.663 27.4332 5.19152 -338.493 PRESSAVG: 119240 -118.952 -91.3561 -13.9576 -111.976 53.5353 110.155 15.629 44.1882 -59.2285 GPRESSAVG: 119240 -120.864 -97.4948 -28.2218 -112.149 54.8905 116.982 21.5989 31.3671 -58.304 TIMING: 119240 CPU: 313.65, 0.00256558/step Wall: 313.65, 0.00256558/step, 0.000114026 hours remaining, 208.406250 MB of memory in use. ENERGY: 119240 535.2912 1570.3560 1770.9662 84.7461 -225339.7912 20583.1469 98.5349 0.0000 29035.9414 -171660.8086 251.8147 -200696.7501 -171582.4243 253.6590 -278.5714 -238.7403 543746.2355 -41.5483 -41.4259 PRESSURE: 119280 287.981 18.3447 113.464 -28.5279 122.903 -10.7777 93.7401 -58.5123 66.3341 GPRESSURE: 119280 295.185 -34.8871 121.58 -62.409 191.358 16.9805 81.394 -14.3953 92.1048 PRESSAVG: 119280 147.501 -35.4593 96.3326 -64.942 6.82716 69.5827 116.284 -1.70721 -130.094 GPRESSAVG: 119280 146.672 -38.5838 92.986 -73.1198 7.83851 70.2151 113.606 6.25422 -130.338 TIMING: 119280 CPU: 313.752, 0.00255867/step Wall: 313.752, 0.00255867/step, 8.52891e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 119280 539.0767 1587.2839 1760.8236 94.7840 -226192.1712 21034.3190 99.8673 0.0000 29443.5902 -171632.4265 255.3501 -201076.0167 -171551.4598 253.4167 159.0728 192.8829 541461.3322 8.0781 8.0572 PRESSURE: 119320 134.188 -117.51 2.06246 -159.97 -154.255 -15.2622 -6.65089 -10.2262 -1.39079 GPRESSURE: 119320 150.472 -66.613 -28.4871 -132.272 -97.895 27.2197 -6.26927 -49.6719 41.5828 PRESSAVG: 119320 184.384 -5.34101 87.9801 -56.6062 -40.4821 32.208 55.2345 11.7213 -20.7231 GPRESSAVG: 119320 180.583 -2.89858 90.8464 -52.079 -36.743 17.3401 55.5499 21.7717 -18.4207 TIMING: 119320 CPU: 313.855, 0.00256187/step Wall: 313.855, 0.00256187/step, 5.69303e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 119320 515.2318 1550.6033 1759.9939 86.2598 -225682.1664 20654.6679 100.4830 0.0000 29382.8143 -171632.1124 254.8230 -201014.9267 -171555.7565 254.1981 -7.1527 31.3867 542982.0182 41.0597 41.8063 PRESSURE: 119360 -208.812 -112.595 194.593 -105.282 -92.3141 -115.953 178.419 -59.0076 -147.383 GPRESSURE: 119360 -194.393 -71.4653 120.348 -64.315 7.38645 -119.741 171.308 27.4018 -158.07 PRESSAVG: 119360 13.3752 -95.2508 -4.09859 -113.771 12.5336 -7.04149 -15.7698 33.4715 -15.453 GPRESSAVG: 119360 19.5115 -100.689 -0.281335 -103.195 8.48592 3.22316 -19.967 27.9517 -17.5578 TIMING: 119360 CPU: 313.958, 0.00256946/step Wall: 313.958, 0.00256946/step, 2.85496e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 119360 506.3751 1544.7119 1749.6472 93.5016 -225618.9461 20671.6207 97.9786 0.0000 29252.7453 -171702.3656 253.6950 -200955.1109 -171621.5482 254.0404 -149.5031 -115.0256 543584.6231 3.4853 3.4799 PRESSURE: 119400 -254.982 81.5477 -108.44 140.922 -70.8987 37.1433 -150.724 121.83 169.942 GPRESSURE: 119400 -256.35 79.348 -118.367 101.076 -35.7341 -58.241 -188.734 204.111 249.124 PRESSAVG: 119400 -221.593 -53.4682 -87.8731 -24.7963 85.2302 -78.3709 -114.345 -6.89275 28.9084 GPRESSAVG: 119400 -223.256 -37.6299 -92.2404 -41.0727 85.2945 -83.0974 -113.866 -11.8733 31.5874 TIMING: 119400 CPU: 314.06, 0.00255844/step Wall: 314.06, 0.00255844/step, 0 hours remaining, 208.406250 MB of memory in use. ENERGY: 119400 515.2361 1522.9838 1745.0557 90.2600 -225974.5756 21046.6098 104.2950 0.0000 29263.5011 -171686.6340 253.7883 -200950.1352 -171606.1448 253.3472 -51.9796 -14.3201 542918.1784 -35.8180 -35.4581 TCL: Setting parameter langevintemp to 258 TCL: Setting parameter langevinpistontemp to 258 TCL: Running for 600 steps PRESSURE: 119400 -254.274 84.0419 -109.161 143.416 -73.1065 37.105 -151.445 121.791 174.928 GPRESSURE: 119400 -256.249 79.5076 -118.482 101.235 -35.846 -58.2265 -188.85 204.126 248.651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 119400 515.2361 1522.9838 1745.0557 90.2600 -225974.5750 21046.6098 104.2950 0.0000 29262.6149 -171687.5197 253.7806 -200950.1346 -171605.8268 253.7806 -50.8176 -14.4814 542918.1784 -50.8176 -14.4814 PRESSURE: 119440 18.7916 -57.645 26.6029 -23.746 319.91 123.496 -70.1483 226.079 -126.224 GPRESSURE: 119440 52.6353 -101.894 -1.31698 9.18104 279.01 26.4405 -90.9069 304.343 -27.7358 PRESSAVG: 119440 -89.4032 6.82191 -19.1959 66.9607 132.22 141.841 -104.156 233.994 -5.64343 GPRESSAVG: 119440 -92.2466 -1.92841 -18.4087 66.068 134.671 131.846 -104.794 231.767 -5.59923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119440 CPU: 314.168, 0.0025623/step Wall: 314.168, 0.0025623/step, 0.00039858 hours remaining, 208.406250 MB of memory in use. ENERGY: 119440 511.8015 1533.0362 1744.7013 91.9524 -226009.4561 20984.0199 103.3833 0.0000 29435.2905 -171605.2710 255.2781 -201040.5615 -171525.5124 253.2464 70.8259 101.3033 543192.6928 12.3912 12.2750 PRESSURE: 119480 -191.147 -44.4694 -57.2475 -59.3434 -264.958 13.0141 -117.216 84.4502 59.9759 GPRESSURE: 119480 -110.242 -74.1972 -113.122 7.81858 -283.664 -25.7462 -49.3625 101.502 103.348 PRESSAVG: 119480 -8.42214 -59.1905 -69.2583 -57.9057 77.0534 -28.1806 -151.625 60.6056 -27.9587 GPRESSAVG: 119480 -2.35064 -61.7357 -76.0976 -49.5633 69.0687 -17.0313 -143.368 56.33 -26.172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119480 CPU: 314.271, 0.00256511/step Wall: 314.271, 0.00256511/step, 0.000370516 hours remaining, 208.406250 MB of memory in use. ENERGY: 119480 552.7154 1524.5056 1749.7967 83.1007 -225729.5397 20812.1418 99.4822 0.0000 29331.3612 -171576.4360 254.3768 -200907.7973 -171497.1292 254.1838 -132.0430 -96.8529 544020.6715 13.5575 13.5154 PRESSURE: 119520 174.031 -118.93 62.5877 -134.209 -20.8809 -10.2419 28.7589 35.8227 -16.4619 GPRESSURE: 119520 179.242 -149.404 38.7281 -131.882 -12.6571 -54.872 -3.12933 12.2363 70.5016 PRESSAVG: 119520 -4.91577 -29.9516 -25.5769 -48.3529 21.0488 -45.5802 -58.2569 11.7394 -30.0062 GPRESSAVG: 119520 -13.4355 -34.4309 -8.16503 -52.4607 27.2329 -44.8057 -66.9514 15.4843 -28.6081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119520 CPU: 314.373, 0.00256329/step Wall: 314.373, 0.00256329/step, 0.000341772 hours remaining, 208.406250 MB of memory in use. ENERGY: 119520 506.6516 1556.1663 1732.9316 94.1698 -225850.2640 21021.5555 102.7666 0.0000 29323.9727 -171512.0497 254.3127 -200836.0224 -171430.0132 254.0808 45.5628 79.0288 543190.1308 -4.6244 -4.9369 PRESSURE: 119560 195.779 -123.206 48.9764 -140.998 212.244 56.8259 37.2166 45.9492 97.1364 GPRESSURE: 119560 246.287 -130.604 68.9134 -219.169 241.717 66.1918 43.1728 19.3435 111.323 PRESSAVG: 119560 37.9433 -88.9439 47.286 -100.595 -48.1457 -67.1938 23.4993 -47.9404 30.4936 GPRESSAVG: 119560 47.215 -83.8248 32.8322 -95.0045 -52.9111 -69.5214 27.8239 -40.2778 25.0526 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119560 CPU: 314.476, 0.00256012/step Wall: 314.476, 0.00256011/step, 0.000312903 hours remaining, 208.406250 MB of memory in use. ENERGY: 119560 536.6247 1511.7757 1733.4727 90.6229 -225813.9967 21017.4187 97.4337 0.0000 29341.2219 -171485.4263 254.4623 -200826.6482 -171405.8096 254.1565 168.3866 199.7756 542676.9887 6.7638 6.4522 PRESSURE: 119600 -136.112 -79.2145 -26.9636 -58.3021 189.998 205.49 -3.47019 223.135 -230.009 GPRESSURE: 119600 -102.904 -143.26 -14.0535 -94.8675 255.869 188.409 34.2033 219.818 -210.296 PRESSAVG: 119600 26.5477 -130.835 -21.2142 -138.422 68.2696 26.4829 -1.65893 19.0475 -50.6099 GPRESSAVG: 119600 24.7278 -137.667 -14.5798 -139.861 72.4409 17.6364 -5.71382 16.3259 -52.2743 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119600 CPU: 314.578, 0.00256074/step Wall: 314.578, 0.00256074/step, 0.000284527 hours remaining, 208.406250 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: 119600 517.6858 1508.8002 1739.9308 89.0122 -225580.1329 20845.4416 102.8677 0.0000 29363.5854 -171412.8092 254.6562 -200776.3946 -171330.0236 254.5751 -58.7078 -19.1102 543501.6208 14.7358 14.9648 PRESSURE: 119640 32.0573 -139.612 -72.1765 -119.907 -149.78 -94.1976 14.2915 -43.716 -96.0848 GPRESSURE: 119640 57.8493 -87.5912 -46.0638 -111.401 -182.461 -61.8968 -3.1605 -78.7444 15.0817 PRESSAVG: 119640 31.8096 -120.942 -16.1882 -104.997 81.6651 -56.1624 27.3401 -22.524 26.0519 GPRESSAVG: 119640 33.238 -108.49 -16.8072 -114.961 76.6909 -44.3209 34.5773 -27.9586 29.6686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119640 CPU: 314.681, 0.00256076/step Wall: 314.681, 0.00256076/step, 0.000256076 hours remaining, 208.406250 MB of memory in use. ENERGY: 119640 554.2067 1517.0442 1734.7913 90.0378 -225378.9468 20690.1865 106.7584 0.0000 29376.2701 -171309.6520 254.7662 -200685.9220 -171227.3928 254.5911 -71.2690 -36.5101 543263.6755 46.5089 46.5325 PRESSURE: 119680 52.579 36.7761 -94.2958 58.3469 77.0928 55.9463 43.9126 80.1722 -5.15167 GPRESSURE: 119680 43.8472 91.4745 -76.7222 -14.9263 99.7195 10.1196 58.5885 26.5482 82.777 PRESSAVG: 119680 -106.947 31.7338 -118.712 46.6499 17.6071 -51.4298 4.49975 -6.71729 -4.00958 GPRESSAVG: 119680 -108.356 22.8579 -123.486 49.2531 21.2655 -56.1072 8.81814 -5.38299 -6.14127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119680 CPU: 314.783, 0.00255501/step Wall: 314.783, 0.00255501/step, 0.000227112 hours remaining, 208.406250 MB of memory in use. ENERGY: 119680 521.4203 1526.0737 1754.1475 86.9734 -225345.9120 20766.0286 113.0155 0.0000 29310.6266 -171267.6264 254.1970 -200578.2530 -171189.6350 254.3586 41.5067 75.4479 543511.6684 -31.1163 -31.0771 PRESSURE: 119720 -179.57 50.3878 -135.063 113.686 -13.9418 106.843 -81.5865 113.947 -51.1396 GPRESSURE: 119720 -140.687 77.7011 -46.043 43.2547 26.9377 192.826 -116.223 92.4636 -21.9677 PRESSAVG: 119720 31.5136 -46.1024 -161.723 1.69239 -0.421094 26.3651 -56.3957 41.603 -30.8482 GPRESSAVG: 119720 26.6175 -40.7711 -159.215 -4.68826 -3.87099 29.7346 -67.5408 36.7675 -22.0295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119720 CPU: 314.885, 0.00255204/step Wall: 314.885, 0.00255205/step, 0.000198492 hours remaining, 208.406250 MB of memory in use. ENERGY: 119720 521.5623 1557.5288 1753.9010 89.1427 -225075.1128 20663.7410 106.6874 0.0000 29156.5967 -171225.9528 252.8611 -200382.5496 -171147.9624 254.0724 -81.5504 -45.2389 543924.6768 0.0814 0.2390 PRESSURE: 119760 -66.332 71.7151 -151.986 152.743 131.238 -79.1181 -190.941 -92.5203 125.605 GPRESSURE: 119760 -81.5406 67.8036 -142.614 118.309 222.437 -86.3891 -178.434 -67.0887 145.97 PRESSAVG: 119760 2.44946 -53.9175 -42.6351 8.66975 52.922 -45.8106 -52.1558 -49.221 44.3006 GPRESSAVG: 119760 5.30679 -50.756 -41.7734 10.32 50.3409 -47.9907 -46.4846 -43.8678 43.4536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119760 CPU: 314.987, 0.00255586/step Wall: 314.987, 0.00255586/step, 0.00017039 hours remaining, 208.406250 MB of memory in use. ENERGY: 119760 525.8464 1530.1138 1776.0516 89.8458 -225328.1829 20780.3076 95.8592 0.0000 29422.5704 -171107.5882 255.1678 -200530.1586 -171022.2826 254.8695 63.5040 95.6220 543215.9600 33.2240 33.0337 PRESSURE: 119800 -83.2045 -99.6565 105.882 -37.2333 -136.087 -105.243 80.3534 -77.0612 69.2921 GPRESSURE: 119800 -27.5053 -136.422 85.2972 -22.3084 -61.4914 -61.9711 73.7421 -90.5462 32.2361 PRESSAVG: 119800 -71.0651 21.1509 -33.3587 92.7585 -47.8062 35.1123 -59.7695 36.5869 78.3841 GPRESSAVG: 119800 -71.2446 10.4022 -30.4433 97.3873 -43.1089 39.7859 -55.9742 26.6572 74.5831 TIMING: 119800 CPU: 315.09, 0.00256318/step Wall: 315.09, 0.00256318/step, 0.000142399 hours remaining, 208.406250 MB of memory in use. ENERGY: 119800 532.5484 1594.7965 1761.5058 77.9030 -224936.5981 20537.4484 90.6596 0.0000 29280.3960 -171061.3404 253.9348 -200341.7364 -170983.2654 254.6059 -49.9999 -18.9202 543923.9959 -13.4957 -13.2568 PRESSURE: 119840 -225.182 -49.4028 -57.6133 4.80381 -73.2497 -17.4135 -128.385 0.348487 -262.741 GPRESSURE: 119840 -211.824 -116.139 -39.4409 18.5728 -26.1787 35.6595 -80.4509 -8.74107 -219.864 PRESSAVG: 119840 -95.1335 59.3359 -22.9956 120.279 37.8248 -18.9394 -76.2029 12.396 -126.201 GPRESSAVG: 119840 -91.5987 69.4401 -26.8425 117.037 39.6572 -22.6781 -80.5134 21.5273 -132.361 TIMING: 119840 CPU: 315.192, 0.00255157/step Wall: 315.192, 0.00255157/step, 0.000113403 hours remaining, 208.406250 MB of memory in use. ENERGY: 119840 528.5232 1521.5159 1735.0164 90.1237 -225153.3905 20585.0305 97.8169 0.0000 29547.5079 -171047.8561 256.2513 -200595.3640 -170969.6053 255.2164 -187.0574 -152.6220 544244.4994 -61.1700 -61.4343 PRESSURE: 119880 241.349 -108.426 45.0934 -46.023 15.7669 -123.139 55.6992 -81.6036 -56.9503 GPRESSURE: 119880 286.593 -229.541 58.3103 14.5028 47.0134 -196.163 72.5785 -24.0906 -35.0387 PRESSAVG: 119880 -11.0163 -26.6901 79.6877 29.4943 -40.3111 13.3338 49.8128 48.6195 1.01074 GPRESSAVG: 119880 -13.2441 -34.8811 85.2965 39.008 -38.5442 12.0801 50.9153 46.5106 2.76095 TIMING: 119880 CPU: 315.294, 0.00255407/step Wall: 315.294, 0.00255407/step, 8.51358e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 119880 499.9428 1522.2212 1749.5111 96.8466 -225371.3226 20834.8533 96.8914 0.0000 29438.6669 -171132.3894 255.3074 -200571.0563 -171048.7519 255.4145 66.7217 99.5225 543884.2270 -16.7722 -16.3425 PRESSURE: 119920 408.454 -91.9077 -68.9206 -43.9878 129.143 -136.48 -47.3329 -102.462 297.446 GPRESSURE: 119920 419.603 -114.109 -115.218 -15.1399 181.023 -119.285 -19.4896 3.83321 314.362 PRESSAVG: 119920 146.548 -46.7214 -55.1298 17.3691 -32.3553 -29.6981 -37.1484 6.32244 -112.463 GPRESSAVG: 119920 145.995 -44.2616 -62.2825 8.57875 -39.0908 -32.8842 -34.5215 10.4166 -105.039 TIMING: 119920 CPU: 315.396, 0.00256287/step Wall: 315.396, 0.00256287/step, 5.69527e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 119920 536.5141 1587.1172 1764.2031 89.1497 -225800.6052 21218.5126 97.3496 0.0000 29357.9270 -171149.8319 254.6072 -200507.7588 -171067.5006 255.0923 278.3477 304.9962 543234.2770 0.5768 0.6215 PRESSURE: 119960 -75.1853 -115.967 -44.3633 -91.9137 -174.079 -61.815 -7.40644 -31.9848 -13.1423 GPRESSURE: 119960 -71.5693 -39.8749 -105.711 -29.7593 -138.589 -77.798 -10.7926 0.0835277 41.9073 PRESSAVG: 119960 -3.08044 -151.117 -15.3657 -116.79 36.0469 -76.1076 33.0605 -49.3424 3.80299 GPRESSAVG: 119960 3.4879 -142.42 -9.72066 -110.649 33.4366 -73.4334 27.0336 -44.7395 1.64155 TIMING: 119960 CPU: 315.499, 0.00255834/step Wall: 315.499, 0.00255834/step, 2.8426e-05 hours remaining, 208.406250 MB of memory in use. ENERGY: 119960 541.1684 1500.0866 1736.1318 90.8442 -225058.0211 20595.1991 108.0670 0.0000 29336.3086 -171150.2153 254.4197 -200486.5239 -171064.8896 254.3675 -87.4688 -56.0836 543755.7949 12.2565 12.8553 PRESSURE: 120000 42.3219 63.7495 -22.74 110.592 -166.871 46.2099 -60.4173 124.899 -45.3502 GPRESSURE: 120000 51.7072 97.1174 -85.3552 1.35144 -97.3974 120.433 10.7521 33.2354 -22.5055 PRESSAVG: 120000 -37.5723 -82.3266 -134.137 -58.3701 -160.951 32.7003 -144.878 81.5731 101.981 GPRESSAVG: 120000 -37.1438 -90.3519 -130.4 -58.2646 -159.146 38.536 -144.98 81.6224 100.62 TIMING: 120000 CPU: 315.603, 0.0025995/step Wall: 315.603, 0.0025995/step, 0 hours remaining, 208.406250 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: 120000 520.1227 1509.0560 1768.1622 91.6449 -225393.9006 20881.2329 103.7828 0.0000 29436.4218 -171083.4773 255.2879 -200519.8991 -171007.3892 254.9137 -56.6333 -22.7319 542916.2085 -32.1805 -31.8899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES TCL: Setting parameter langevintemp to 259 TCL: Setting parameter langevinpistontemp to 259 TCL: Running for 600 steps PRESSURE: 120000 43.9887 63.7191 -21.5361 110.561 -167.5 48.636 -59.2132 127.325 -44.4084 GPRESSURE: 120000 51.3464 97.2955 -85.1564 1.52957 -97.5019 120.685 10.951 33.4882 -22.9793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 520.1227 1509.0560 1768.1622 91.6449 -225393.9007 20881.2330 103.7828 0.0000 29435.5351 -171084.3641 255.2802 -200519.8991 -171004.8123 255.2802 -55.9734 -23.0449 542916.2085 -55.9734 -23.0449 PRESSURE: 120040 157.023 97.0818 20.1372 85.6985 173.515 42.8272 -43.2777 75.5204 9.99114 GPRESSURE: 120040 170.507 111.382 29.7393 102.874 222.629 -10.0178 7.99033 117.89 38.0072 PRESSAVG: 120040 13.9207 -25.2563 71.2584 -11.2059 42.5245 50.7801 27.7305 115.347 0.438238 GPRESSAVG: 120040 7.76797 -26.8287 62.0419 -11.1373 44.5 45.3283 31.8597 108.325 4.40355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120040 CPU: 315.742, 0.00256679/step Wall: 315.742, 0.00256679/step, 0.000399278 hours remaining, 208.406250 MB of memory in use. ENERGY: 120040 527.1690 1527.7205 1743.1903 85.3094 -225292.6722 20920.0826 93.9216 0.0000 29367.1478 -171028.1308 254.6871 -200395.2786 -170941.6389 254.8880 113.5096 143.7145 542956.3409 18.9611 18.8905 PRESSURE: 120080 51.3048 -86.3897 -103.976 -81.9455 -78.4834 33.706 -64.1503 16.4075 78.9682 GPRESSURE: 120080 101.301 -101.002 -111.182 -24.1828 -39.6604 -7.56021 -64.4867 129.693 88.8636 PRESSAVG: 120080 -86.908 22.5753 -1.10865 18.7925 -145.609 27.5435 -30.4375 34.2037 54.3388 GPRESSAVG: 120080 -85.9311 30.4637 3.89812 14.4763 -141.596 22.4286 -36.0548 33.5829 49.9103 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120080 CPU: 315.845, 0.00256331/step Wall: 315.845, 0.00256331/step, 0.000370256 hours remaining, 208.406250 MB of memory in use. ENERGY: 120080 520.5299 1523.7430 1730.4382 95.9781 -225147.7939 20634.3791 97.1486 0.0000 29467.4722 -171078.1048 255.5572 -200545.5770 -171002.6735 254.7444 17.2632 50.1679 542685.3751 -59.3928 -59.2056 LDB: ============= START OF LOAD BALANCING ============== 319.398 LDB: ============== END OF LOAD BALANCING =============== 319.398 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 319.399 PRESSURE: 120120 -29.6383 139.923 19.5876 116.088 232.979 199.189 71.1775 134.737 355.17 GPRESSURE: 120120 7.88609 114.274 -23.72 37.3316 304.623 182.102 69.0001 183.44 352.472 PRESSAVG: 120120 24.6979 25.0194 -30.4609 1.37939 17.6968 106.684 30.2984 61.5544 -9.67506 GPRESSAVG: 120120 23.9736 13.6719 -33.1249 3.8546 11.8434 115.34 36.2782 64.6724 -4.08065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120120 CPU: 315.949, 0.00262224/step Wall: 315.949, 0.00262224/step, 0.000349632 hours remaining, 208.101562 MB of memory in use. ENERGY: 120120 532.3335 1526.6125 1754.6806 88.7937 -225444.0245 20998.0374 103.0056 0.0000 29386.7755 -171053.7858 254.8574 -200440.5613 -170970.2762 254.1301 186.1702 221.6605 543445.0399 10.9066 10.5788 PRESSURE: 120160 -1.93172 -103.82 -87.1386 -57.695 -198.525 85.2792 -29.4262 57.8384 171.783 GPRESSURE: 120160 90.6534 -83.4744 -101.336 -25.8823 -184.17 82.9625 -42.3441 46.1036 178.861 PRESSAVG: 120160 -30.3401 5.89945 -34.9143 16.6321 -134.436 136.088 30.5917 74.925 41.9571 GPRESSAVG: 120160 -25.6105 13.4801 -39.5317 14.7869 -130.113 132.355 37.6232 77.8092 32.5102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120160 CPU: 316.052, 0.00256902/step Wall: 316.052, 0.00256902/step, 0.000313991 hours remaining, 208.101562 MB of memory in use. ENERGY: 120160 509.8699 1540.4596 1748.3032 93.1531 -225183.4545 20748.0289 105.3298 0.0000 29396.0500 -171042.2600 254.9378 -200438.3100 -170957.6146 254.8713 -9.5578 28.4480 543821.6531 -40.9397 -41.0710 LDB: ============= START OF LOAD BALANCING ============== 319.656 LDB: Largest compute 5788 load 0.017792 is 14.9% of average load 0.119210 LDB: Average compute 0.001336 is 1.1% of average load 0.119210 LDB: TIME 319.659 LOAD: AVG 0.11921 MAX 0.166829 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.102 MB LDB: TIME 319.66 LOAD: AVG 0.11921 MAX 0.166829 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: TIME 319.66 LOAD: AVG 0.11921 MAX 0.166829 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: ============== END OF LOAD BALANCING =============== 319.662 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 319.666 PRESSURE: 120200 93.7041 -49.3253 37.6143 85.678 -201.093 -23.507 103.907 29.2896 5.17615 GPRESSURE: 120200 138.503 -39.3215 -1.82857 44.2604 -167.372 -52.419 180.401 73.6788 23.4233 PRESSAVG: 120200 95.0063 60.2286 -154.371 158.651 -82.1292 -13.2526 -101.389 4.55369 -17.7364 GPRESSAVG: 120200 93.0952 62.9631 -145.158 160.447 -87.6233 -9.02619 -110.217 -0.0946137 -10.7039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120200 CPU: 316.165, 0.00282176/step Wall: 316.165, 0.00282176/step, 0.000313529 hours remaining, 207.722656 MB of memory in use. ENERGY: 120200 533.0217 1562.5923 1739.8744 92.1998 -225251.2987 20880.1611 105.7651 0.0000 29317.9498 -171019.7345 254.2605 -200337.6844 -170940.6530 254.4133 -34.0711 -1.8151 544272.5959 -1.6198 -1.7440 PRESSURE: 120240 136.402 -84.3285 -30.2409 66.6742 -158.559 -71.6527 -6.2454 9.92491 2.92667 GPRESSURE: 120240 162.146 -65.7154 -3.15989 82.097 -156.675 -13.4354 -14.5907 -18.9519 77.3048 PRESSAVG: 120240 52.8518 -132.106 30.2323 17.9303 -115.488 -4.21997 69.6606 64.5348 44.0497 GPRESSAVG: 120240 52.3942 -143.506 20.7751 27.8754 -116.143 -12.8083 68.5043 63.8429 45.3202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120240 CPU: 316.267, 0.0025546/step Wall: 316.267, 0.0025546/step, 0.00025546 hours remaining, 207.722656 MB of memory in use. ENERGY: 120240 521.1478 1523.5529 1727.9295 85.3752 -225012.2002 20804.9043 97.8005 0.0000 29271.1633 -170980.3266 253.8547 -200251.4899 -170897.0011 254.5766 -6.4103 27.5919 543987.0044 -6.1955 -6.1428 PRESSURE: 120280 163.784 -140.573 -115.822 -15.0327 -25.3257 53.0491 -65.8037 98.472 -22.182 GPRESSURE: 120280 215.164 -167.262 -112.236 -42.2113 -3.42267 49.3923 -46.761 87.2735 -2.31986 PRESSAVG: 120280 77.852 -148.41 -18.9502 -21.84 -36.3753 18.126 8.61265 94.6197 113.989 GPRESSAVG: 120280 75.9596 -139.793 -18.5795 -33.5321 -25.8122 19.3252 8.02477 97.5233 105.21 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120280 CPU: 316.369, 0.00255249/step Wall: 316.369, 0.00255249/step, 0.000226888 hours remaining, 207.722656 MB of memory in use. ENERGY: 120280 508.4024 1551.5754 1751.6830 88.7748 -224949.4291 20630.0997 93.1625 0.0000 29326.8814 -170998.8498 254.3379 -200325.7312 -170922.4283 254.6188 38.7589 69.8073 543419.5164 51.8218 51.7859 PRESSURE: 120320 -130.345 -57.7197 -11.0381 8.39596 -227.589 115.398 9.42464 129.46 -125.641 GPRESSURE: 120320 -97.2898 -92.4071 -76.4992 -56.2298 -146.086 111.132 -29.8367 92.6002 -143.985 PRESSAVG: 120320 -26.9092 -151.486 -49.8869 -56.457 -11.6585 96.8431 -6.39374 117.371 -89.4875 GPRESSAVG: 120320 -24.1095 -151.408 -41.2903 -54.5894 -17.3076 99.1938 -10.4832 121.189 -87.0324 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120320 CPU: 316.471, 0.00254363/step Wall: 316.471, 0.00254363/step, 0.000197838 hours remaining, 207.722656 MB of memory in use. ENERGY: 120320 521.7036 1550.4902 1740.3054 83.6873 -224681.8330 20409.9790 99.9463 0.0000 29292.0218 -170983.6993 254.0356 -200275.7211 -170905.0824 254.5779 -161.1916 -129.1205 543929.4444 -42.6851 -42.8165 PRESSURE: 120360 90.4731 -111.455 -110.194 -140.741 -119.447 -46.3976 -140.225 -113.277 -147.007 GPRESSURE: 120360 129.143 -62.8121 -185.035 -207.035 -110.929 -39.7044 -80.5419 -116.894 -87.7648 PRESSAVG: 120360 49.9982 -65.3781 -42.6848 -38.742 32.6603 112.984 -49.3981 88.7853 -111.361 GPRESSAVG: 120360 48.4507 -64.7285 -48.7321 -43.7946 35.6338 120.998 -41.891 82.7551 -111.824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120360 CPU: 316.573, 0.00255485/step Wall: 316.573, 0.00255485/step, 0.000170323 hours remaining, 207.722656 MB of memory in use. ENERGY: 120360 543.9032 1580.5476 1752.0211 90.6720 -224898.8670 20603.1184 105.6384 0.0000 29228.6908 -170994.2755 253.4864 -200222.9664 -170904.2279 254.4145 -58.6602 -23.1833 543425.3595 -9.5674 -9.2464 PRESSURE: 120400 57.7659 -102.866 -30.7545 -155.699 14.1075 36.3953 -50.8322 -65.7827 143.792 GPRESSURE: 120400 94.8445 -33.1735 -59.2917 -230.545 64.5158 92.6664 -92.6916 -88.3606 147.242 PRESSAVG: 120400 80.9514 -56.0046 -95.8118 -103.975 -24.3889 8.70647 -129.724 -86.2205 -14.6062 GPRESSAVG: 120400 85.6379 -57.2797 -91.3274 -93.0593 -29.2635 5.28364 -133.912 -83.1927 -13.4926 TIMING: 120400 CPU: 316.675, 0.00255155/step Wall: 316.675, 0.00255155/step, 0.000141753 hours remaining, 207.722656 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: 120400 529.5950 1554.8361 1759.8092 83.7825 -225341.2244 20923.3270 102.5053 0.0000 29418.2382 -170969.1311 255.1302 -200387.3693 -170888.6967 254.7290 71.8883 102.2007 543541.7158 13.9854 14.2939 PRESSURE: 120440 52.3629 153.803 -209.651 111.389 26.0486 129.274 -219.866 53.8787 -82.5979 GPRESSURE: 120440 44.713 84.4326 -259.43 90.3482 82.708 221.682 -181.009 66.0336 -39.88 PRESSAVG: 120440 151.209 10.0463 -112.67 -40.7874 55.1583 152.345 -117.247 62.0961 -77.9342 GPRESSAVG: 120440 150.066 2.76455 -117.214 -40.8243 63.5162 155.768 -116.097 54.3565 -84.7247 TIMING: 120440 CPU: 316.777, 0.00254598/step Wall: 316.777, 0.00254598/step, 0.000113155 hours remaining, 207.722656 MB of memory in use. ENERGY: 120440 509.6076 1558.2985 1742.7580 88.2201 -225198.8990 20798.3260 93.6373 0.0000 29411.4486 -170996.6028 255.0713 -200408.0514 -170912.9339 255.8143 -1.3955 29.1803 544110.5340 42.8111 42.9525 PRESSURE: 120480 -176.171 9.30942 -6.56816 -107.254 -323.908 143.061 -56.7871 134.037 -257.436 GPRESSURE: 120480 -123.671 -9.6902 -6.54026 -25.2673 -319.811 134.653 17.3208 155.709 -207.864 PRESSAVG: 120480 3.61528 -38.241 -66.4601 -115.066 6.82299 63.454 -92.1226 26.5651 -119.48 GPRESSAVG: 120480 1.09282 -32.0399 -68.1768 -116.687 0.695562 61.3025 -84.9985 35.0011 -109.94 TIMING: 120480 CPU: 316.879, 0.00255703/step Wall: 316.879, 0.00255703/step, 8.52344e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 120480 548.2511 1500.6159 1751.5549 72.4165 -224776.4847 20422.4399 98.1605 0.0000 29382.8077 -171000.2382 254.8229 -200383.0459 -170919.3796 255.0514 -252.5047 -217.1152 544533.0541 -36.3472 -36.0506 PRESSURE: 120520 141.937 5.08859 -4.39698 -113.804 260.632 -78.4769 -75.2749 -58.9851 37.1731 GPRESSURE: 120520 116.248 64.2088 -10.5734 -141.903 292.633 -103.946 -63.373 -32.5731 141.433 PRESSAVG: 120520 27.8415 74.387 34.7948 -56.0848 -37.5569 26.9214 -30.4442 36.0825 28.4551 GPRESSAVG: 120520 26.6078 67.4739 38.5473 -44.7984 -34.5146 21.7199 -31.5377 36.9565 28.0038 TIMING: 120520 CPU: 316.981, 0.0025492/step Wall: 316.981, 0.0025492/step, 5.66489e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 120520 510.8602 1560.8281 1741.8048 83.2636 -224982.2356 20928.7461 101.2953 0.0000 29050.8004 -171004.6370 251.9436 -200055.4374 -170924.8379 254.6002 146.5807 183.4381 543190.2662 6.2466 6.6990 PRESSURE: 120560 38.2549 4.51788 28.9251 -88.8474 -66.9522 2.72541 -51.7751 9.06255 34.4293 GPRESSURE: 120560 110.202 16.8993 -8.57741 -56.8974 -58.9598 7.15496 -1.72541 109.593 46.0584 PRESSAVG: 120560 106.719 103.869 89.8193 -2.99165 -18.1353 -5.02978 21.6233 8.68257 -31.7639 GPRESSAVG: 120560 107.281 111.169 86.4588 -18.0375 -14.902 -3.97972 20.2496 4.51174 -36.2988 TIMING: 120560 CPU: 317.083, 0.0025468/step Wall: 317.083, 0.0025468/step, 2.82978e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 120560 534.0581 1568.6808 1746.5604 82.9212 -224989.7514 20660.9183 98.9447 0.0000 29349.6810 -170947.9870 254.5357 -200297.6680 -170863.3281 253.9159 1.9106 32.4335 542709.9674 18.9399 18.6933 PRESSURE: 120600 -262.37 124.038 122.36 35.9219 -168.189 33.8763 0.504324 23.3561 -396.347 GPRESSURE: 120600 -268.247 104.67 56.7789 22.1295 -107.465 41.7804 58.5101 10.3076 -343.764 PRESSAVG: 120600 -28.8576 90.199 141.279 -7.28409 -62.785 -39.7925 27.4271 -39.3683 2.06721 GPRESSAVG: 120600 -30.2646 96.5252 146.388 -12.8752 -68.7709 -33.6256 17.4551 -45.215 9.49925 TIMING: 120600 CPU: 317.186, 0.00256331/step Wall: 317.186, 0.00256331/step, 0 hours remaining, 207.757812 MB of memory in use. ENERGY: 120600 543.5441 1530.4390 1736.2815 86.5300 -224555.9519 20331.9509 108.8799 0.0000 29326.0350 -170892.2916 254.3306 -200218.3266 -170810.4118 255.8616 -275.6357 -239.8253 543398.9632 -29.8585 -29.8454 TCL: Setting parameter langevintemp to 260 TCL: Setting parameter langevinpistontemp to 260 TCL: Running for 600 steps PRESSURE: 120600 -262.522 121.613 123.18 33.4973 -169.32 34.9263 1.32424 24.4065 -398.578 GPRESSURE: 120600 -267.915 104.389 56.9397 21.8483 -108.277 42.2205 58.6709 10.7483 -343.443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 120600 543.5441 1530.4390 1736.2815 86.5300 -224555.9523 20331.9509 108.8799 0.0000 29325.1416 -170893.1854 254.3228 -200218.3270 -170811.3885 254.3228 -276.8067 -239.8781 543398.9632 -276.8067 -239.8781 PRESSURE: 120640 -203.245 -4.81179 241.157 3.17407 17.4135 139.891 166.081 115.564 -26.5438 GPRESSURE: 120640 -196.341 -44.9421 285.574 -11.2833 62.8215 85.3687 114.639 152.679 24.6503 PRESSAVG: 120640 -106.657 122.289 79.5597 88.939 85.0557 62.0264 -31.8895 38.7906 -51.0175 GPRESSAVG: 120640 -102.888 122.236 74.5957 99.9843 88.6912 57.5576 -32.0604 46.6069 -58.59 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120640 CPU: 317.295, 0.00257424/step Wall: 317.295, 0.00257424/step, 0.000400437 hours remaining, 207.757812 MB of memory in use. ENERGY: 120640 490.9727 1524.4109 1770.3732 81.2998 -224889.0676 20595.1370 102.2219 0.0000 29397.9293 -170926.7227 254.9541 -200324.6520 -170852.4701 255.3043 -70.7919 -36.2898 542914.7588 -24.2063 -24.2622 PRESSURE: 120680 91.0815 55.1257 96.9995 69.2081 -103.818 30.1041 127.803 -18.1671 -48.7248 GPRESSURE: 120680 87.1091 43.8491 149.142 44.8213 -96.2266 -30.0113 161.288 18.6951 62.6314 PRESSAVG: 120680 55.7947 -12.9388 56.7962 3.10557 47.0733 -40.8163 47.6368 -73.7662 -1.99676 GPRESSAVG: 120680 56.3256 -4.90714 64.3351 -8.37026 46.0742 -40.2243 49.6559 -75.5826 -1.69384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120680 CPU: 317.397, 0.00255317/step Wall: 317.397, 0.00255317/step, 0.000368792 hours remaining, 207.757812 MB of memory in use. ENERGY: 120680 535.7781 1525.5040 1751.5528 78.8317 -225209.4246 20799.1053 96.7835 0.0000 29466.8755 -170954.9936 255.5520 -200421.8691 -170872.1307 255.4052 -20.4869 17.8380 542783.6849 33.6237 33.5686 PRESSURE: 120720 -57.1933 9.48977 -134.939 17.8858 204.025 -141.099 -66.6098 -190.815 -169.442 GPRESSURE: 120720 -69.9653 -0.183131 -93.9826 -1.86111 302.076 -90.4105 -137.475 -202.45 -152.216 PRESSAVG: 120720 -39.0179 -88.5976 26.8861 -76.3558 47.1361 95.5649 85.2139 40.3201 -68.5131 GPRESSAVG: 120720 -40.0717 -92.8869 29.4744 -76.455 48.1464 103.486 85.0258 33.5155 -67.9273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120720 CPU: 317.499, 0.00256252/step Wall: 317.499, 0.00256252/step, 0.00034167 hours remaining, 207.757812 MB of memory in use. ENERGY: 120720 500.9488 1549.3156 1749.0359 88.7110 -224887.7413 20612.1609 98.4136 0.0000 29317.2632 -170971.8924 254.2545 -200289.1556 -170892.8228 255.1887 -7.5366 26.6317 543419.9477 -20.1316 -19.9509 PRESSURE: 120760 -254.419 172.193 81.0507 276.013 -118.679 -212.613 182.709 -204.044 -162.219 GPRESSURE: 120760 -234.853 80.7911 52.6288 304.286 -93.3219 -267.042 141.457 -178.431 -86.3548 PRESSAVG: 120760 -34.3642 11.7268 3.66589 59.934 120.035 -150.076 92.5192 -174.575 -92.3455 GPRESSAVG: 120760 -35.0459 8.93735 -10.2989 67.5559 121.791 -161.618 104.713 -175.95 -93.2547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120760 CPU: 317.601, 0.00255746/step Wall: 317.601, 0.00255746/step, 0.000312579 hours remaining, 207.757812 MB of memory in use. ENERGY: 120760 520.5055 1512.1548 1737.8885 94.2696 -224848.8579 20582.5515 97.9911 0.0000 29364.9921 -170938.5048 254.6684 -200303.4968 -170852.0934 254.4236 -178.4390 -138.1765 544122.9140 -2.2248 -2.1699 PRESSURE: 120800 -145.352 10.6658 28.8093 103.569 -199.194 -221.548 119.118 -176.788 -154.328 GPRESSURE: 120800 -66.9644 32.7898 1.85067 63.8174 -186.061 -278.098 94.0929 -174.229 -142.983 PRESSAVG: 120800 -13.7536 23.7776 -53.0632 131.163 -9.8413 -163.457 41.1258 -125.986 -34.3889 GPRESSAVG: 120800 -12.256 25.4801 -37.7382 123.78 -11.7559 -170.047 30.8359 -122.008 -32.6856 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120800 CPU: 317.704, 0.00256785/step Wall: 317.704, 0.00256785/step, 0.000285317 hours remaining, 207.757812 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: 120800 525.0061 1578.9143 1742.5669 88.9876 -224706.9954 20479.3049 94.0722 0.0000 29345.7223 -170852.4211 254.5013 -200198.1434 -170763.9733 254.5424 -166.2910 -132.0026 544018.0814 -19.3279 -18.8992 PRESSURE: 120840 241.612 -63.4048 -28.4959 -1.41752 -76.5636 -116.602 40.1638 -90.9355 152.78 GPRESSURE: 120840 237.385 -78.3469 45.4783 -52.5051 -43.7822 -159.411 28.8137 -77.1771 219.653 PRESSAVG: 120840 73.9475 15.4139 -38.6052 81.8675 -12.2842 -145.109 45.3361 -109.38 -42.1773 GPRESSAVG: 120840 70.3871 18.9213 -43.7108 80.6191 -11.1283 -138.119 50.7782 -111.655 -39.7904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120840 CPU: 317.807, 0.00256267/step Wall: 317.807, 0.00256267/step, 0.000256267 hours remaining, 207.757812 MB of memory in use. ENERGY: 120840 499.9639 1589.4288 1756.2561 94.8495 -225053.6395 20830.5256 101.5802 0.0000 29400.4036 -170780.6320 254.9755 -200181.0355 -170699.0905 255.3305 105.9426 137.7520 543272.5956 6.4953 6.4895 PRESSURE: 120880 -147.353 -32.0719 -8.73062 39.3144 -83.3306 -100.352 28.6163 -88.5782 121.816 GPRESSURE: 120880 -87.851 45.4266 -0.919567 2.40313 -40.1722 -71.8961 -37.289 -57.0015 123.19 PRESSAVG: 120880 -14.2243 -47.5228 28.744 18.4943 9.82398 -18.7615 93.6282 -2.11106 67.516 GPRESSAVG: 120880 -12.6593 -53.0444 27.0854 28.6976 10.3528 -25.5836 89.5438 7.16347 65.4872 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120880 CPU: 317.909, 0.0025665/step Wall: 317.909, 0.00256649/step, 0.000228133 hours remaining, 207.757812 MB of memory in use. ENERGY: 120880 520.6558 1572.4609 1737.7923 85.2799 -224735.3197 20497.0630 100.7465 0.0000 29515.5383 -170705.7829 255.9741 -200221.3213 -170619.9939 255.3374 -36.2892 -1.6110 543722.3900 21.0386 21.0602 PRESSURE: 120920 -146.731 107.101 -111.375 87.2599 -25.8126 45.8658 -131.497 48.8002 -311.981 GPRESSURE: 120920 -116.055 138.402 -92.4944 123.626 -22.0489 4.55998 -33.7904 75.2586 -250.646 PRESSAVG: 120920 45.2528 48.4878 15.938 78.0441 -25.1776 -113.231 21.2006 -111.336 -65.4759 GPRESSAVG: 120920 49.0072 37.586 10.775 88.2847 -27.4471 -100.874 22.0714 -120.109 -67.091 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120920 CPU: 318.012, 0.00257524/step Wall: 318.012, 0.00257525/step, 0.000200297 hours remaining, 207.757812 MB of memory in use. ENERGY: 120920 526.4356 1569.6514 1737.5763 92.5392 -224313.9571 20202.3743 103.7535 0.0000 29412.2658 -170669.3610 255.0784 -200081.6268 -170589.6068 256.2179 -161.5079 -129.5833 544093.5101 -15.1336 -15.1770 PRESSURE: 120960 170.036 10.8827 -93.8615 -130.307 205.237 70.7157 -49.8095 19.0754 49.9561 GPRESSURE: 120960 187.967 54.1328 -140.121 -243.236 214.331 142.068 10.6022 74.1229 136.561 PRESSAVG: 120960 -65.7681 26.1989 -26.8706 -52.2168 6.16923 104.523 -25.6611 88.0552 -1.54478 GPRESSAVG: 120960 -65.3094 27.4013 -18.0389 -57.957 8.32858 106.07 -26.3825 93.2497 -3.9175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120960 CPU: 318.115, 0.00255469/step Wall: 318.115, 0.00255469/step, 0.000170313 hours remaining, 207.757812 MB of memory in use. ENERGY: 120960 466.2504 1546.9680 1742.7322 92.4250 -224898.3911 20653.4709 99.6890 0.0000 29608.8496 -170688.0060 256.7833 -200296.8556 -170611.2599 256.3808 141.7428 179.6197 542966.5030 -20.3812 -20.2994 PRESSURE: 121000 -105.195 57.1168 79.5757 -122.909 163.876 167.543 121.794 118.861 -47.4769 GPRESSURE: 121000 -56.7172 30.0524 52.3759 -225.372 209.382 168.553 130.088 93.9008 -39.0392 PRESSAVG: 121000 -13.9711 20.8349 -32.0695 -152.696 228.915 -8.69595 21.2786 -61.0279 -145.188 GPRESSAVG: 121000 -15.5846 22.5077 -35.1993 -154.39 227.675 -20.2701 22.0434 -58.0911 -143.038 TIMING: 121000 CPU: 318.219, 0.00261444/step Wall: 318.219, 0.00261444/step, 0.000145247 hours remaining, 207.757812 MB of memory in use. ENERGY: 121000 501.3278 1531.1555 1745.2841 90.8938 -224764.9960 20600.8073 99.7389 0.0000 29605.7321 -170590.0566 256.7563 -200195.7886 -170509.1053 255.8650 3.7349 37.8754 542897.5453 23.2521 23.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121040 296.195 119.413 104.303 -52.5508 72.7515 -59.4257 76.4371 -96.0415 -26.89 GPRESSURE: 121040 258.595 129.986 113.865 -83.1376 116.317 -117.577 20.5436 -10.1587 67.4201 PRESSAVG: 121040 -7.72018 42.3985 42.5077 -139.064 166.985 -32.1308 56.5448 -81.4871 -99.7532 GPRESSAVG: 121040 -12.6965 49.9072 40.4772 -140.295 162.895 -20.333 59.1297 -88.8925 -91.1468 TIMING: 121040 CPU: 318.34, 0.00303155/step Wall: 318.34, 0.00303155/step, 0.000134736 hours remaining, 207.757812 MB of memory in use. ENERGY: 121040 522.7328 1535.5075 1731.7990 76.2136 -224794.7153 20718.3488 98.4309 0.0000 29537.7057 -170573.9769 256.1663 -200111.6826 -170495.4898 256.5189 114.0187 147.4442 542858.2132 19.8373 19.6839 PRESSURE: 121080 7.39109 -54.9296 37.5892 -107.029 -84.2621 16.2569 18.6107 35.4083 -354.056 GPRESSURE: 121080 47.1316 11.6399 9.42429 -142.902 -84.8404 -40.8532 29.6625 73.0326 -291.667 PRESSAVG: 121080 86.6526 10.6852 -12.0125 -104.028 -12.4832 -34.9464 -46.079 -50.2676 -151.466 GPRESSAVG: 121080 90.745 7.54491 -10.2443 -102.206 -11.6057 -49.8411 -53.9017 -38.9722 -156.085 TIMING: 121080 CPU: 318.443, 0.00257157/step Wall: 318.443, 0.00257157/step, 8.5719e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 121080 543.9868 1555.8189 1734.4225 97.0778 -224463.0387 20452.9516 92.6253 0.0000 29525.5921 -170460.5635 256.0612 -199986.1557 -170376.2041 256.1922 -143.6425 -109.7920 543799.7520 -25.7656 -25.6486 PRESSURE: 121120 -149.243 -5.34738 117.655 42.3636 -90.0345 -255.272 99.3684 -157.812 -197.38 GPRESSURE: 121120 -102.933 -34.4963 106.491 81.8567 -90.6952 -275.003 125.841 -80.0311 -134.466 PRESSAVG: 121120 -3.27912 -29.5314 30.6901 -32.4092 48.7235 -25.1778 12.0201 42.6952 -55.8522 GPRESSAVG: 121120 -1.50496 -25.8899 40.4044 -38.1163 46.5477 -19.052 12.1061 38.1651 -56.2177 TIMING: 121120 CPU: 318.546, 0.00257056/step Wall: 318.546, 0.00257056/step, 5.71236e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 121120 486.4641 1551.3408 1732.4762 84.0897 -224452.2606 20474.4252 100.2562 0.0000 29536.4914 -170486.7172 256.1558 -200023.2085 -170403.5447 256.4719 -145.5525 -109.3647 544109.9425 -3.4693 -3.7250 PRESSURE: 121160 -49.5924 -131.267 75.9619 9.89119 -235.124 31.1737 96.4578 127.874 224.232 GPRESSURE: 121160 -1.77072 -103.91 72.5104 74.3836 -213.167 -39.563 94.4895 173.778 256.294 PRESSAVG: 121160 67.2459 -105.941 53.77 0.846769 -90.4548 -128.192 55.2036 -34.5832 55.2272 GPRESSAVG: 121160 69.4579 -96.7749 44.0135 -3.33636 -90.1143 -129.409 65.1049 -27.9413 53.058 TIMING: 121160 CPU: 318.649, 0.00256855/step Wall: 318.649, 0.00256855/step, 2.85395e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 121160 530.0749 1551.4017 1747.3085 91.3551 -224694.6475 20693.5353 116.3968 0.0000 29522.9659 -170441.6093 256.0385 -199964.5752 -170364.6994 255.8335 -20.1615 13.7854 543743.0219 10.6728 10.8005 PRESSURE: 121200 9.00698 -84.9152 -77.6208 105.133 35.6512 -13.8711 -94.833 148.49 244.931 GPRESSURE: 121200 29.2152 -48.8216 -63.6899 142.872 55.7874 19.1917 -40.397 130.047 314.326 PRESSAVG: 121200 -37.2811 -5.02273 -9.43143 166.61 -63.7663 -0.84712 2.51111 129.22 88.2178 GPRESSAVG: 121200 -37.3812 -8.25534 -14.55 168.888 -65.1592 -2.02362 5.24191 117.492 90.3335 TIMING: 121200 CPU: 318.752, 0.00257105/step Wall: 318.752, 0.00257105/step, 0 hours remaining, 207.757812 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: 121200 506.4179 1536.8646 1727.1106 81.9343 -224793.5775 20876.7679 103.3024 0.0000 29493.4909 -170467.6889 255.7828 -199961.1797 -170382.8926 256.5732 96.5299 133.1095 543451.5574 -4.2766 -4.0690 TCL: Setting parameter langevintemp to 261 TCL: Setting parameter langevinpistontemp to 261 TCL: Running for 600 steps PRESSURE: 121200 8.59877 -83.6818 -77.0409 106.367 31.4541 -11.1116 -94.2531 151.25 251.978 GPRESSURE: 121200 29.301 -48.5737 -63.4834 143.119 56.4143 19.6407 -40.1904 130.496 314.494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121200 506.4179 1536.8646 1727.1106 81.9343 -224793.5764 20876.7678 103.3024 0.0000 29492.5971 -170468.5817 255.7751 -199961.1787 -170387.9208 255.7751 97.3437 133.4030 543451.5574 97.3437 133.4030 PRESSURE: 121240 -13.2863 17.4767 -3.70991 211.142 -191.463 42.6025 -83.9924 238.963 -103.018 GPRESSURE: 121240 25.4738 -21.6584 56.6475 173.625 -182.574 51.9379 -58.2703 259.933 -54.4619 PRESSAVG: 121240 39.4546 -43.7682 -83.9185 159.739 -81.1433 -79.8499 -125.829 103.841 57.0173 GPRESSAVG: 121240 37.3241 -62.5902 -71.045 165.933 -75.4917 -75.4286 -141.386 108.049 53.9584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121240 CPU: 318.86, 0.00257498/step Wall: 318.86, 0.00257498/step, 0.000400552 hours remaining, 207.757812 MB of memory in use. ENERGY: 121240 514.9158 1537.6549 1734.3220 89.8495 -224837.9297 20630.8912 104.4598 0.0000 29744.5770 -170481.2595 257.9604 -200225.8365 -170390.4284 257.4767 -102.5891 -70.5207 543556.2315 5.1095 5.2636 PRESSURE: 121280 3.61913 17.2001 -93.2786 1.12207 -123.785 106.211 -247.052 199.316 -67.0763 GPRESSURE: 121280 34.1877 52.304 -28.871 10.8826 -101.178 106.167 -257.973 229.196 -23.0323 PRESSAVG: 121280 -39.8878 46.5989 -12.0657 138.769 -65.4557 53.0766 -138.326 201.242 94.9126 GPRESSAVG: 121280 -37.8898 52.5224 -10.2425 138.329 -66.4463 59.4109 -142.224 197.4 95.5432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121280 CPU: 318.963, 0.00257538/step Wall: 318.963, 0.00257538/step, 0.000372 hours remaining, 207.757812 MB of memory in use. ENERGY: 121280 515.1951 1541.1196 1753.1935 75.7962 -224773.7480 20589.7695 112.3621 0.0000 29690.3053 -170496.0066 257.4897 -200186.3119 -170420.2143 257.5619 -62.4139 -30.0077 543160.9360 -3.4770 -2.9310 PRESSURE: 121320 14.8212 4.39866 30.8281 -166.187 -114.717 -116.374 -48.6425 -73.7819 -102.608 GPRESSURE: 121320 55.2479 -10.5562 -22.0212 -193.296 -102.652 -92.7206 2.23182 -123.515 -53.6699 PRESSAVG: 121320 126.758 35.2315 6.80147 -67.4102 -23.8153 -43.3117 -110.805 21.7514 2.0683 GPRESSAVG: 121320 128.584 32.8106 13.4593 -58.4839 -29.8049 -44.103 -105.691 26.2652 6.18135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121320 CPU: 319.066, 0.00256967/step Wall: 319.066, 0.00256967/step, 0.000342622 hours remaining, 207.757812 MB of memory in use. ENERGY: 121320 513.8684 1571.7694 1752.7423 82.7242 -224858.9103 20548.2371 105.7811 0.0000 29745.4880 -170538.2998 257.9683 -200283.7878 -170456.3661 257.0179 -67.5013 -33.6912 542983.8232 35.0036 34.9868 PRESSURE: 121360 -332.41 43.9278 -103.249 -73.4631 -152.341 -26.7783 -52.1134 -78.4476 -354.713 GPRESSURE: 121360 -268.557 46.7047 -29.9965 -114.799 -116.872 63.9991 3.94737 -100.071 -351.374 PRESSAVG: 121360 -156.31 36.0485 -53.2061 -124.683 60.4164 77.949 -64.9439 67.2823 -6.82295 GPRESSAVG: 121360 -159.069 42.2376 -56.0324 -140.686 68.7736 75.2293 -63.8446 59.2628 -12.4118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121360 CPU: 319.169, 0.00257587/step Wall: 319.169, 0.00257587/step, 0.000314829 hours remaining, 207.757812 MB of memory in use. ENERGY: 121360 503.0853 1548.5749 1726.9938 92.7138 -224376.9663 20260.5243 98.4959 0.0000 29619.5304 -170527.0479 256.8759 -200146.5783 -170447.7315 257.4596 -279.8213 -245.6009 543765.6848 -34.2388 -34.2358 PRESSURE: 121400 70.0798 36.7699 20.8585 -31.8081 2.59794 199.052 65.5351 118.699 -76.7064 GPRESSURE: 121400 144.19 31.9156 84.8929 33.327 -18.5733 213.736 35.3231 109.241 -15.198 PRESSAVG: 121400 -40.8045 -7.93971 8.99709 -94.1922 92.0711 68.8662 80.1785 -1.23409 -88.3514 GPRESSAVG: 121400 -41.3178 -8.86027 -3.18635 -81.3358 90.292 71.7229 83.9139 4.75709 -86.3657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121400 CPU: 319.272, 0.00256871/step Wall: 319.272, 0.00256871/step, 0.000285412 hours remaining, 207.757812 MB of memory in use. ENERGY: 121400 509.3176 1555.6590 1739.4807 82.7995 -224833.5881 20858.5983 100.0266 0.0000 29501.6774 -170486.0289 255.8538 -199987.7063 -170400.5382 256.8245 -1.3429 36.8061 543807.3218 -12.3616 -12.4638 PRESSURE: 121440 186.643 9.78795 179.939 -47.6212 100.532 59.275 127.083 3.66456 228.736 GPRESSURE: 121440 231.937 26.0408 278.902 -31.7477 122.246 116.998 110.16 37.26 257.264 PRESSAVG: 121440 49.7806 43.1629 9.97831 -12.946 87.9176 52.0097 -5.6648 -16.3919 -20.5024 GPRESSAVG: 121440 52.8495 41.8575 11.979 -15.9152 81.156 56.922 -3.95636 -20.0348 -16.6886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121440 CPU: 319.375, 0.00257117/step Wall: 319.375, 0.00257117/step, 0.000257117 hours remaining, 207.757812 MB of memory in use. ENERGY: 121440 510.8051 1584.4426 1747.1625 85.1628 -225186.9491 21044.9315 89.3263 0.0000 29731.4163 -170393.7020 257.8463 -200125.1183 -170310.1166 257.8016 171.9702 203.8157 543656.5195 39.0653 39.1057 PRESSURE: 121480 -13.731 -31.5013 -78.0315 -100.914 -112.823 31.9804 -60.5076 30.6255 -42.1611 GPRESSURE: 121480 23.4577 -83.8666 -98.5844 -87.1578 -73.5109 154.916 10.6742 34.6346 -16.999 PRESSAVG: 121480 17.3119 -27.018 79.0121 -99.8576 108.806 6.04615 45.9467 -36.1805 39.8013 GPRESSAVG: 121480 11.1875 -24.5656 76.1621 -100.131 111.862 0.18316 46.8914 -34.7684 44.0385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121480 CPU: 319.478, 0.00256821/step Wall: 319.478, 0.00256821/step, 0.000228285 hours remaining, 207.757812 MB of memory in use. ENERGY: 121480 527.9202 1551.8817 1758.8731 84.5231 -224745.2908 20594.7048 93.2525 0.0000 29726.3920 -170407.7433 257.8027 -200134.1353 -170323.8885 257.4658 -56.2383 -22.3507 543776.3739 55.3063 55.6962 PRESSURE: 121520 -318.064 34.6581 167.573 1.40762 -308.932 10.1625 247.366 29.3865 -169.649 GPRESSURE: 121520 -278.035 59.1508 209.659 -11.9996 -258.743 25.2517 238.742 94.4799 -157.205 PRESSAVG: 121520 -9.21334 21.6346 37.0186 -35.3996 -76.3649 113.733 89.2818 133.43 92.7009 GPRESSAVG: 121520 -6.19494 23.7044 42.367 -33.1478 -76.2614 115.231 79.0426 138.232 89.8364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121520 CPU: 319.581, 0.00259126/step Wall: 319.581, 0.00259126/step, 0.000201543 hours remaining, 207.757812 MB of memory in use. ENERGY: 121520 525.4890 1541.7686 1749.4557 94.3626 -224380.2245 20395.0581 106.2104 0.0000 29535.3851 -170432.4951 256.1462 -199967.8801 -170345.2263 256.8200 -265.5483 -231.3275 544398.6150 2.3742 2.4600 PRESSURE: 121560 -184.383 3.00564 -54.59 33.4204 -92.5712 27.2896 0.548576 86.2587 435.857 GPRESSURE: 121560 -176.711 34.5202 -78.0281 75.7299 -33.5731 -8.8609 -75.5399 151.298 471.203 PRESSAVG: 121560 -212.188 28.211 -18.8885 22.1176 -19.42 -30.25 63.911 3.11542 90.6793 GPRESSAVG: 121560 -215.783 22.6929 -22.3834 26.6771 -14.4461 -28.7367 73.5224 -3.08603 89.525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121560 CPU: 319.684, 0.00257301/step Wall: 319.684, 0.00257301/step, 0.000171534 hours remaining, 207.757812 MB of memory in use. ENERGY: 121560 501.1167 1544.0039 1744.4424 89.4857 -224479.3701 20673.4402 106.0075 0.0000 29359.2814 -170461.5923 254.6189 -199820.8737 -170372.5337 255.5724 52.9677 86.9728 544167.5229 -46.9761 -46.9013 PRESSURE: 121600 1.85977 -131.666 65.1241 -53 241.804 -43.8304 96.1457 22.3923 168.527 GPRESSURE: 121600 59.7964 -71.7243 117.88 -132.896 245.259 -94.1302 24.1216 10.5441 215.8 PRESSAVG: 121600 -2.18941 -36.7689 105.697 22.6626 -29.0908 93.2931 141.533 162.82 220.238 GPRESSAVG: 121600 0.851072 -26.8321 112.072 8.76408 -30.8816 95.0413 137.827 158.355 218.533 TIMING: 121600 CPU: 319.787, 0.002578/step Wall: 319.787, 0.002578/step, 0.000143222 hours remaining, 207.757812 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: 121600 531.6001 1536.4858 1714.8936 100.0592 -225183.3596 20981.9096 106.1443 0.0000 29814.9007 -170397.3663 258.5703 -200212.2670 -170314.2297 256.8859 137.3971 173.6185 543234.4623 62.9858 62.8340 PRESSURE: 121640 -82.3322 -40.4713 -146.807 39.9044 -76.588 -20.6134 -116.472 1.7237 77.0491 GPRESSURE: 121640 -25.7082 -76.4087 -103.493 79.5034 -50.1637 -55.2027 -140.638 -24.1699 101.919 PRESSAVG: 121640 -43.617 -77.1119 -31.7364 5.78857 -125.786 30.9793 1.34333 78.4342 164.976 GPRESSAVG: 121640 -44.1238 -76.5672 -32.2177 6.03856 -124.927 20.4561 -4.12549 78.7531 164.222 TIMING: 121640 CPU: 319.891, 0.0025851/step Wall: 319.891, 0.00258511/step, 0.000114894 hours remaining, 207.757812 MB of memory in use. ENERGY: 121640 514.7954 1583.5043 1738.8102 82.4320 -224528.6602 20452.5429 100.9008 0.0000 29610.1497 -170445.5248 256.7946 -200055.6745 -170354.4986 257.0664 -27.2904 8.6822 544459.2849 -1.4756 -1.6094 PRESSURE: 121680 -326.65 120.585 58.7932 194.013 -203.618 -24.6524 76.9239 7.55761 45.1139 GPRESSURE: 121680 -241.631 -15.445 81.6357 287.864 -166.851 -62.1419 79.2032 -11.4139 24.6823 PRESSAVG: 121680 -11.0677 5.39036 17.7884 95.7896 -171.589 12.8841 41.0421 36.7788 62.7683 GPRESSAVG: 121680 -13.8967 -7.71038 13.7344 101.817 -172.466 19.9622 45.7178 31.3269 66.8445 TIMING: 121680 CPU: 319.993, 0.00256387/step Wall: 319.993, 0.00256387/step, 8.54622e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 121680 513.4339 1564.9989 1756.2789 98.3041 -224298.9760 20316.2096 98.1197 0.0000 29557.0126 -170394.6183 256.3337 -199951.6308 -170315.3817 256.8191 -161.7183 -127.9334 544727.6854 -39.9628 -39.8395 PRESSURE: 121720 571.137 -161.434 -45.6183 -123.109 84.1126 -53.4392 -35.5582 -3.66688 -314.397 GPRESSURE: 121720 587.575 -281.594 -32.1085 -33.861 90.5457 -93.2928 -57.6106 -23.2536 -229.503 PRESSAVG: 121720 81.3401 14.5622 102.051 54.353 -16.7321 -80.6392 109.47 -37.903 -202.976 GPRESSAVG: 121720 89.2511 17.742 107.756 53.5285 -19.0262 -84.0223 111.279 -32.5212 -208.217 TIMING: 121720 CPU: 320.096, 0.00255773/step Wall: 320.096, 0.00255773/step, 5.68384e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 121720 517.5304 1551.2368 1756.0088 88.7377 -224766.4408 20777.4732 101.2748 0.0000 29649.9545 -170324.2247 257.1398 -199974.1792 -170238.6400 256.3791 113.6176 149.5393 542900.4703 -46.1226 -45.9975 PRESSURE: 121760 -238.789 105.549 -9.37865 72.1733 -8.58808 -86.2791 24.2559 -47.9427 96.043 GPRESSURE: 121760 -146.621 120.064 -30.8219 57.8641 20.7902 -202.333 67.0286 61.9562 64.6718 PRESSAVG: 121760 117.582 129.521 -18.0337 146.763 30.4228 -97.7464 10.9585 -53.0756 -101.646 GPRESSAVG: 121760 114.346 129.455 -38.3787 137.922 31.737 -94.8171 20.1075 -49.4179 -98.97 TIMING: 121760 CPU: 320.198, 0.0025638/step Wall: 320.198, 0.0025638/step, 2.84866e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 121760 530.0278 1574.9217 1734.0349 85.0589 -224517.3055 20521.5458 112.9081 0.0000 29681.8022 -170277.0061 257.4160 -199958.8083 -170202.9998 256.8640 -50.4446 -20.3862 543028.3016 15.4532 15.7042 PRESSURE: 121800 41.3495 68.7426 -141.802 -6.73154 232.865 -72.443 -59.5327 -37.1788 -133.566 GPRESSURE: 121800 109.804 120.945 -138.488 -59.3948 257.107 -59.9759 -119.207 -11.7916 -118.809 PRESSAVG: 121800 -10.7738 48.1107 -98.284 -17.5608 168.064 -15.7924 -51.7029 28.1259 -52.5842 GPRESSAVG: 121800 -8.74632 54.5411 -84.492 -16.3832 164.765 -16.4048 -59.4957 24.1279 -50.8444 TIMING: 121800 CPU: 320.3, 0.00255051/step Wall: 320.3, 0.00255051/step, 0 hours remaining, 207.757812 MB of memory in use. ENERGY: 121800 514.5409 1572.9165 1735.1727 90.6338 -224453.6741 20547.5107 105.8115 0.0000 29557.0980 -170329.9900 256.3345 -199887.0880 -170244.7899 256.7510 46.8830 82.7006 542584.8462 34.9022 35.0582 TCL: Setting parameter langevintemp to 262 TCL: Setting parameter langevinpistontemp to 262 TCL: Running for 600 steps PRESSURE: 121800 41.396 67.1343 -139.657 -8.33997 236.661 -70.6927 -57.3873 -35.4283 -129.985 GPRESSURE: 121800 109.976 121.221 -138.517 -59.119 257.498 -60.1881 -119.237 -12.0037 -118.537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 121800 514.5409 1572.9165 1735.1727 90.6338 -224453.6743 20547.5107 105.8115 0.0000 29556.2063 -170330.8819 256.3267 -199887.0882 -170250.2387 256.3267 49.3571 82.9789 542584.8462 49.3571 82.9789 PRESSURE: 121840 -295.802 80.3171 -222.554 -23.7992 98.8122 -6.33705 -84.9642 -4.94946 -83.1673 GPRESSURE: 121840 -270.386 128.066 -227.6 -27.4844 168.426 47.5896 -89.3632 22.9287 -80.6323 PRESSAVG: 121840 -45.5997 36.6517 -114.749 -49.6216 108.815 -31.7106 12.7563 -15.2812 -22.1203 GPRESSAVG: 121840 -49.3039 37.4559 -115.566 -39.1296 114.186 -40.8685 10.1607 -1.4148 -23.3049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121840 CPU: 320.408, 0.00256156/step Wall: 320.408, 0.00256156/step, 0.000398465 hours remaining, 207.757812 MB of memory in use. ENERGY: 121840 529.2921 1553.1092 1747.5027 73.3457 -224345.6389 20429.2414 101.0357 0.0000 29581.3579 -170330.7543 256.5449 -199912.1121 -170247.7577 256.8360 -93.3856 -60.8638 542973.5078 13.6983 13.8591 PRESSURE: 121880 -8.24759 20.1047 -95.484 -58.6714 47.0501 141.974 -18.27 139.618 -20.7337 GPRESSURE: 121880 -14.0357 23.779 -111.738 -120.734 50.5064 91.3291 5.57573 120.187 92.919 PRESSAVG: 121880 -21.0293 82.264 -92.2073 -21.6927 144.216 36.2389 24.9618 31.6269 -37.2537 GPRESSAVG: 121880 -18.8491 72.2536 -94.2783 -23.5713 137.507 38.1141 29.9962 19.5621 -33.198 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121880 CPU: 320.511, 0.00257318/step Wall: 320.511, 0.00257318/step, 0.000371682 hours remaining, 207.757812 MB of memory in use. ENERGY: 121880 504.0295 1587.3127 1728.5506 81.8065 -224578.0936 20634.3670 107.4126 0.0000 29649.4176 -170285.1971 257.1351 -199934.6146 -170198.2047 257.1100 6.0229 43.1299 543260.0135 28.6445 28.4866 PRESSURE: 121920 -334.935 19.406 263.859 -34.2814 -100.524 66.9634 205.02 102.023 -102.247 GPRESSURE: 121920 -298.137 43.765 243.227 -58.9516 -91.2291 117.375 167.679 -14.0666 -48.9051 PRESSAVG: 121920 -30.0472 9.12335 -14.8949 -53.5427 127.003 40.3214 -21.582 55.5808 58.705 GPRESSAVG: 121920 -37.0786 9.29814 -10.7707 -51.1189 133.416 37.3852 -22.8531 63.0712 59.5106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121920 CPU: 320.614, 0.00255651/step Wall: 320.614, 0.0025565/step, 0.000340867 hours remaining, 207.757812 MB of memory in use. ENERGY: 121920 549.3158 1584.5684 1743.3052 87.4106 -224313.8918 20308.2524 109.3982 0.0000 29616.5057 -170315.1356 256.8497 -199931.6413 -170234.3180 257.6129 -179.2353 -146.0903 543744.9746 51.8871 51.9493 PRESSURE: 121960 -237.802 120.879 87.4461 122.279 -65.3471 -81.1891 63.5524 -44.2865 -299.749 GPRESSURE: 121960 -170.366 43.2435 72.2201 133.83 -65.874 -76.9285 126.128 38.316 -262.964 PRESSAVG: 121960 -17.2266 10.7002 83.4649 -29.8336 74.31 -71.0488 37.6749 -37.7758 -86.9114 GPRESSAVG: 121960 -14.7015 16.4486 79.1742 -36.1998 75.3677 -62.1075 44.3717 -37.1053 -91.6416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121960 CPU: 320.717, 0.00257916/step Wall: 320.717, 0.00257917/step, 0.000315232 hours remaining, 207.757812 MB of memory in use. ENERGY: 121960 538.0231 1549.9242 1740.4212 81.4483 -224315.6584 20440.4459 106.9682 0.0000 29619.6333 -170238.7942 256.8768 -199858.4275 -170148.7413 257.0660 -200.9663 -166.4013 544074.3234 -9.9427 -10.3251 PRESSURE: 122000 61.1408 40.6617 69.2731 121.987 201.095 -146.296 49.4163 -84.5949 -47.3494 GPRESSURE: 122000 129.407 92.9044 70.7623 82.5635 231.427 -154.49 28.6426 -82.5196 -35.74 PRESSAVG: 122000 -118.386 34.8442 103.779 83.0445 33.5762 -65.3797 75.0058 -13.6077 -8.21615 GPRESSAVG: 122000 -119.743 38.3857 105.773 83.8528 35.2473 -60.9861 73.1467 -6.11763 -7.2974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122000 CPU: 320.821, 0.00260564/step Wall: 320.821, 0.00260564/step, 0.000289515 hours remaining, 207.757812 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: 122000 530.5445 1531.0853 1755.9375 70.9161 -224669.1147 20758.4704 96.0265 0.0000 29607.5991 -170318.5353 256.7725 -199926.1344 -170228.8520 257.2825 71.6287 108.3646 542995.8930 -31.0087 -30.5977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122040 214.402 -47.1453 160.387 55.3092 66.0864 -74.9422 177.133 -11.3303 60.1765 GPRESSURE: 122040 249.135 -38.9475 179.426 40.2098 116.207 -82.1835 218.783 -12.5979 67.7445 PRESSAVG: 122040 65.9997 -22.6594 118.42 78.1335 -17.2382 -143.24 119.056 -84.6059 -61.4732 GPRESSAVG: 122040 71.0967 -27.6966 119.576 74.8474 -17.8863 -146.115 120.842 -100.667 -65.8519 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122040 CPU: 321.005, 0.00460005/step Wall: 321.005, 0.00460005/step, 0.000460005 hours remaining, 207.757812 MB of memory in use. ENERGY: 122040 515.1483 1553.8005 1730.4005 85.5098 -224722.8062 20753.6536 105.8135 0.0000 29683.6817 -170294.7982 257.4323 -199978.4800 -170214.5119 257.0736 113.5550 144.3619 542908.5441 -4.2372 -4.2138 PRESSURE: 122080 24.8729 114.011 62.5908 72.3392 -206.225 -128.841 99.2513 -129.946 -69.4495 GPRESSURE: 122080 61.0132 167.777 101.894 -55.3971 -160.722 -163.844 76.1823 -123.18 -53.2448 PRESSAVG: 122080 78.4946 39.9957 139.928 74.0378 -132.294 -137.776 162.634 -91.5409 0.786628 GPRESSAVG: 122080 76.8878 43.4923 147.978 71.9004 -134.618 -134.532 163.499 -92.7463 5.42549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122080 CPU: 321.107, 0.00256096/step Wall: 321.107, 0.00256096/step, 0.000227641 hours remaining, 207.757812 MB of memory in use. ENERGY: 122080 502.0019 1567.5772 1755.3941 88.1289 -224365.1266 20407.9506 110.2935 0.0000 29593.4608 -170340.3195 256.6498 -199933.7803 -170256.0692 257.8831 -83.6005 -50.9844 542852.9901 -17.6708 -17.4348 PRESSURE: 122120 109.395 196.117 132.682 61.0953 -36.0076 8.86902 133.66 -72.8288 -372.425 GPRESSURE: 122120 92.5258 174.777 146.803 103.283 37.7705 -39.359 179.799 -68.3189 -317.033 PRESSAVG: 122120 3.16978 111.769 47.7621 14.9614 71.2803 20.4081 77.6504 -31.5388 -161.219 GPRESSAVG: 122120 0.446687 125.007 38.0593 21.3903 74.0099 21.3516 72.0486 -30.7457 -161.3 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122120 CPU: 321.21, 0.00256101/step Wall: 321.21, 0.00256101/step, 0.00019919 hours remaining, 207.757812 MB of memory in use. ENERGY: 122120 537.7727 1555.4980 1750.5471 93.8023 -224422.4327 20447.4271 94.6972 0.0000 29702.5202 -170240.1682 257.5957 -199942.6884 -170156.4894 257.6915 -99.6792 -62.2455 542589.1503 -28.9228 -28.9479 PRESSURE: 122160 142.483 39.0675 119.307 -60.092 164.018 71.0326 44.6273 -11.0377 55.8393 GPRESSURE: 122160 207.09 75.4697 47.0299 -91.2295 186.058 111.46 53.899 -55.4661 67.7466 PRESSAVG: 122160 102.524 111.9 154.545 -13.4534 6.47384 -22.8392 119.185 -102.747 -58.8229 GPRESSAVG: 122160 107.241 99.239 157.593 -8.46928 5.38029 -28.3476 119.067 -93.4933 -62.9055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122160 CPU: 321.313, 0.00256803/step Wall: 321.313, 0.00256803/step, 0.000171202 hours remaining, 207.757812 MB of memory in use. ENERGY: 122160 496.6106 1578.4149 1749.5520 89.5454 -224507.0368 20650.7670 96.5136 0.0000 29618.5159 -170227.1173 256.8671 -199845.6333 -170141.9899 257.2363 120.7800 153.6315 541640.4024 16.7252 16.5721 PRESSURE: 122200 -9.2521 157.924 -104.238 104.506 115.207 -84.2327 -199.692 -165.924 231.066 GPRESSURE: 122200 75.3174 115.862 -143.315 116.234 87.116 -143.558 -150.467 -158.509 283.61 PRESSAVG: 122200 -21.5399 133.147 -5.86611 69.5869 90.401 2.61696 -103.343 -87.2506 53.1643 GPRESSAVG: 122200 -23.9609 139.783 -4.60801 68.9054 83.6131 4.80208 -106.132 -85.2614 62.4366 TIMING: 122200 CPU: 321.415, 0.00255777/step Wall: 321.415, 0.00255777/step, 0.000142098 hours remaining, 207.757812 MB of memory in use. ENERGY: 122200 519.3292 1575.1750 1738.2245 97.9781 -224758.6513 20769.8808 96.8057 0.0000 29831.4874 -170129.7706 258.7141 -199961.2580 -170050.1072 257.3684 112.3403 148.6811 542779.8786 40.6751 40.6963 PRESSURE: 122240 -81.0161 -67.8789 73.6967 -101.241 -54.0088 190.064 -8.0664 116.501 193.426 GPRESSURE: 122240 1.83796 -38.8094 55.2678 -75.9653 -35.2884 204.313 -25.3668 90.1529 178.642 PRESSAVG: 122240 -0.259882 121.273 -30.5234 75.1124 -80.1667 135.919 -115.457 57.0987 48.9822 GPRESSAVG: 122240 0.749358 113.525 -40.8026 75.5956 -73.6965 139.652 -115.424 57.2788 41.1772 TIMING: 122240 CPU: 321.517, 0.00255934/step Wall: 321.517, 0.00255934/step, 0.000113748 hours remaining, 207.757812 MB of memory in use. ENERGY: 122240 510.8931 1596.3818 1752.9326 90.3089 -224381.5650 20405.5893 101.0289 0.0000 29784.4793 -170139.9510 258.3065 -199924.4304 -170062.1921 258.1266 19.4672 48.3972 543130.1114 -10.4815 -10.5900 PRESSURE: 122280 -233.967 75.1024 -22.0088 53.1594 -30.227 -14.1575 -132.238 -50.7888 -193.258 GPRESSURE: 122280 -183.682 62.1169 -5.60002 49.7715 -52.6421 -74.1732 -124.702 -50.088 -125.15 PRESSAVG: 122280 187.269 44.0129 -21.032 11.6759 -72.8916 36.8752 -110.137 -22.967 -81.9734 GPRESSAVG: 122280 184.274 46.152 -15.6648 11.233 -75.7856 32.2765 -111.6 -30.5489 -75.0019 TIMING: 122280 CPU: 321.62, 0.00256349/step Wall: 321.62, 0.00256349/step, 8.54497e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 122280 509.9399 1537.8748 1765.6629 86.2055 -223810.7068 20189.5729 101.6946 0.0000 29581.0285 -170038.7277 256.5420 -199619.7562 -169950.2057 257.8092 -152.4839 -120.4914 544206.1001 10.8014 11.1623 PRESSURE: 122320 191.678 58.1222 2.96724 59.7362 -134.875 -9.87773 -107.391 4.40198 -199.81 GPRESSURE: 122320 168.934 96.5525 29.7678 -14.2209 -101.271 -32.3336 -10.8572 129.813 -102.769 PRESSAVG: 122320 152.042 42.2609 9.27264 30.0413 68.9078 -20.4687 -100.299 -26.0408 -130.841 GPRESSAVG: 122320 154.383 48.4204 13.4259 17.6049 70.675 -22.921 -99.1878 -23.5131 -134.082 TIMING: 122320 CPU: 321.722, 0.00255805/step Wall: 321.722, 0.00255805/step, 5.68456e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 122320 519.1474 1545.2718 1749.0808 90.5003 -223846.8995 20289.8501 101.5899 0.0000 29607.6355 -169943.8237 256.7728 -199551.4592 -169865.6656 256.6330 -47.6689 -11.7020 543929.9868 30.0363 30.3253 PRESSURE: 122360 -228.307 17.1397 46.3196 55.7979 -172.998 54.0064 39.0727 70.7434 -351.559 GPRESSURE: 122360 -193.774 -83.0641 37.8433 51.0779 -101.325 -2.47936 87.6403 110.949 -354.74 PRESSAVG: 122360 153.821 55.3056 50.8216 94.4506 -12.8799 81.12 -19.4215 100.858 -122.299 GPRESSAVG: 122360 158.57 44.8086 49.8054 104.919 -12.3359 88.7788 -18.8905 98.4293 -127.304 TIMING: 122360 CPU: 321.824, 0.0025607/step Wall: 321.824, 0.0025607/step, 2.84522e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 122360 542.8261 1535.9219 1755.5424 79.9958 -223732.7541 20063.4589 108.6513 0.0000 29777.7486 -169868.6092 258.2481 -199646.3578 -169785.3650 258.0196 -250.9547 -216.6130 544664.4716 6.2140 6.3097 PRESSURE: 122400 109.002 -95.0171 6.91522 -91.9032 -160.002 -164.954 173.955 -187.315 -324.968 GPRESSURE: 122400 143.638 -81.6956 -78.8919 -64.1109 -132.43 -250.159 243.407 -166.914 -278.754 PRESSAVG: 122400 141.857 13.5562 81.87 31.3448 -19.277 -66.1569 177.758 -73.4323 -155.87 GPRESSAVG: 122400 140.319 14.7518 83.264 32.2449 -23.473 -74.8364 174.303 -70.9533 -150.773 TIMING: 122400 CPU: 321.926, 0.00254979/step Wall: 321.926, 0.00254979/step, 0 hours remaining, 207.757812 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: 122400 529.3744 1584.5136 1741.0574 78.3650 -223757.1866 20237.0575 104.0322 0.0000 29667.1963 -169815.5901 257.2893 -199482.7865 -169731.2681 257.1078 -125.3226 -89.1819 544616.0417 -11.0968 -11.3091 TCL: Setting parameter langevintemp to 263 TCL: Setting parameter langevinpistontemp to 263 TCL: Running for 600 steps PRESSURE: 122400 110.646 -96.0077 7.61633 -92.8942 -161.511 -161.696 174.657 -184.058 -324.158 GPRESSURE: 122400 143.633 -81.7855 -78.2097 -64.2012 -131.973 -249.771 244.089 -166.526 -278.914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122400 529.3744 1584.5136 1741.0574 78.3650 -223757.1870 20237.0575 104.0322 0.0000 29666.3095 -169816.4774 257.2816 -199482.7869 -169734.4006 257.2816 -125.0076 -89.0846 544616.0417 -125.0076 -89.0846 PRESSURE: 122440 36.7901 96.8199 -85.9436 79.1927 -344.905 -111.887 114.794 -117.216 132.073 GPRESSURE: 122440 26.6092 59.0663 -141.712 37.0131 -257.559 -127.19 117.869 -59.2545 158.474 PRESSAVG: 122440 125.975 0.588314 5.74607 -9.34141 50.4677 7.78208 199.879 -9.13271 -46.6618 GPRESSAVG: 122440 121.29 -3.9981 3.38425 -5.05984 53.9541 12.1522 195.278 -5.8211 -46.3215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122440 CPU: 322.035, 0.00256948/step Wall: 322.035, 0.00256948/step, 0.000399696 hours remaining, 207.757812 MB of memory in use. ENERGY: 122440 531.6038 1575.9424 1764.5707 98.0044 -223871.0277 20433.1517 109.3147 0.0000 29554.2926 -169804.1474 256.3102 -199358.4400 -169724.4275 257.2517 -58.6807 -24.1586 544796.9868 43.2603 42.9743 PRESSURE: 122480 -316.373 -61.9125 -310.525 -91.7649 -129.652 -5.54588 -215.923 -3.67141 -186.859 GPRESSURE: 122480 -235.626 -34.6015 -283.932 -58.887 -120.3 -34.3633 -180.98 -4.15194 -178.781 PRESSAVG: 122480 29.2663 10.2742 -72.2082 -16.4123 -21.4319 -78.9124 85.2739 -81.2738 -40.3703 GPRESSAVG: 122480 31.1251 20.0497 -83.1259 -24.154 -23.7225 -83.2146 103.177 -83.1108 -39.6177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122480 CPU: 322.137, 0.00255053/step Wall: 322.137, 0.00255053/step, 0.000368411 hours remaining, 207.757812 MB of memory in use. ENERGY: 122480 534.1305 1571.9430 1743.8210 77.2196 -223798.7986 20259.4283 112.8473 0.0000 29770.4468 -169728.9622 258.1848 -199499.4090 -169644.7605 257.5961 -210.9613 -178.2360 544620.2105 -10.8453 -10.7384 PRESSURE: 122520 -165.13 169.869 244.342 17.9986 -27.1675 48.1101 240.828 29.2253 -34.7616 GPRESSURE: 122520 -130.742 190.425 259.631 10.7014 -12.8906 56.5038 197.135 51.8046 18.9501 PRESSAVG: 122520 -40.7902 -5.26996 19.2959 -87.2897 -4.4748 16.9465 55.521 -0.354655 27.0504 GPRESSAVG: 122520 -41.6943 -7.98914 26.5721 -88.5158 -0.31331 25.891 43.8625 -12.4714 23.6575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122520 CPU: 322.24, 0.00256233/step Wall: 322.24, 0.00256233/step, 0.000341644 hours remaining, 207.757812 MB of memory in use. ENERGY: 122520 509.9271 1584.3576 1733.2619 89.2806 -223895.3905 20283.3729 112.2016 0.0000 29829.6110 -169753.3777 258.6979 -199582.9887 -169666.2593 257.9858 -75.6864 -41.5609 543956.9728 -6.0715 -6.1167 PRESSURE: 122560 -15.2553 95.653 42.0051 -75.0805 -221.789 49.2868 -30.5364 92.98 20.6117 GPRESSURE: 122560 28.7503 119.596 -18.3962 -149.087 -238.913 -27.4593 -8.51219 161.276 113.528 PRESSAVG: 122560 81.9279 75.6021 106.472 -92.6898 -68.2489 35.2144 73.1674 54.5822 -93.237 GPRESSAVG: 122560 83.5143 74.1721 112.162 -85.5746 -74.1589 37.4231 69.4347 56.2873 -89.715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122560 CPU: 322.342, 0.00255765/step Wall: 322.342, 0.00255765/step, 0.000312601 hours remaining, 207.757812 MB of memory in use. ENERGY: 122560 526.0574 1568.5557 1748.3417 87.0204 -223876.3987 20331.0258 110.7883 0.0000 29815.4057 -169689.2036 258.5747 -199504.6092 -169604.0851 257.9784 -72.1441 -32.2118 543996.0697 -26.5193 -26.7865 PRESSURE: 122600 -234.055 83.6246 104.913 -73.339 31.3216 -126.509 56.8685 -96.6067 13.055 GPRESSURE: 122600 -180.742 101.475 49.0451 -92.9015 81.1202 -73.2801 6.92663 -111.699 3.3672 PRESSAVG: 122600 -18.0002 2.68611 67.6704 -162.789 -90.4037 -149.992 -6.18696 -107.904 75.5542 GPRESSAVG: 122600 -19.3499 4.80555 71.2137 -181.17 -87.5785 -154.784 -10.1454 -100.219 74.8556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122600 CPU: 322.444, 0.0025589/step Wall: 322.444, 0.0025589/step, 0.000284322 hours remaining, 207.757812 MB of memory in use. ENERGY: 122600 546.0642 1529.8009 1766.0121 97.5169 -223907.7540 20345.5895 97.4801 0.0000 29849.0132 -169676.2770 258.8661 -199525.2902 -169593.0790 257.9782 -63.2260 -32.0849 544333.7229 -10.9499 -10.6909 PRESSURE: 122640 -74.7238 98.0313 -45.3319 28.9847 -34.6877 -20.6739 -13.5326 -30.6285 -31.7532 GPRESSURE: 122640 -76.512 98.2133 -1.7175 8.0682 15.5398 0.148396 55.3987 -50.8417 19.6392 PRESSAVG: 122640 51.4389 69.7789 32.0714 -34.5312 62.5432 -38.1794 14.2618 -28.677 -41.6023 GPRESSAVG: 122640 50.617 64.0649 30.8623 -22.547 58.9696 -45.1163 25.2616 -27.0554 -35.8797 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122640 CPU: 322.547, 0.00256361/step Wall: 322.547, 0.00256361/step, 0.000256361 hours remaining, 207.757812 MB of memory in use. ENERGY: 122640 523.5479 1526.6639 1749.5691 82.0553 -224054.3431 20520.4644 97.5964 0.0000 29891.1871 -169663.2590 259.2319 -199554.4461 -169574.4129 259.3950 -47.0549 -13.7777 544888.0655 24.1266 24.5690 PRESSURE: 122680 -372.816 128.405 -55.464 120.532 119.011 -18.1555 67.1756 -18.6493 140.77 GPRESSURE: 122680 -282.514 86.0179 -36.7318 108.379 174.061 -64.3206 -21.2264 4.26654 87.6515 PRESSAVG: 122680 -252.677 95.6855 -11.0811 54.7333 82.5472 -74.9121 61.961 -74.0733 29.1064 GPRESSAVG: 122680 -247.288 97.6003 -7.45454 57.4506 87.7034 -73.6126 64.1208 -75.8702 17.7994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122680 CPU: 322.649, 0.00255475/step Wall: 322.649, 0.00255475/step, 0.000227089 hours remaining, 207.757812 MB of memory in use. ENERGY: 122680 526.9430 1588.0435 1730.8051 82.6193 -223999.7673 20415.3496 104.9524 0.0000 29884.8110 -169666.2433 259.1766 -199551.0544 -169581.8963 258.7896 -37.6783 -6.9339 544460.3352 -47.0078 -47.2616 PRESSURE: 122720 134.757 91.2386 106.002 50.2045 205.13 58.6904 252.749 -6.88341 -50.7714 GPRESSURE: 122720 124.82 49.267 94.6953 36.3938 262.502 52.5247 244.402 81.1515 0.460807 PRESSAVG: 122720 -20.9065 65.5196 1.92663 34.0278 84.4104 -35.2389 148.074 -73.3856 33.5154 GPRESSAVG: 122720 -19.041 65.5248 1.44694 37.1364 79.9375 -34.6498 145.56 -71.1004 36.9511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122720 CPU: 322.752, 0.00256854/step Wall: 322.752, 0.00256854/step, 0.000199775 hours remaining, 207.757812 MB of memory in use. ENERGY: 122720 520.2285 1555.6708 1719.4694 77.5152 -223899.9270 20449.5689 104.9056 0.0000 29803.8019 -169668.7668 258.4740 -199472.5686 -169586.8884 259.3334 96.3719 129.2610 543740.0441 32.3398 32.6158 PRESSURE: 122760 -134.773 -56.0247 -72.2396 -77.3758 348.889 253.688 78.0073 236.235 -223.804 GPRESSURE: 122760 -120.668 0.0592544 -18.9672 -89.2076 432.899 212.013 51.7916 224.525 -214.051 PRESSAVG: 122760 -72.0423 -18.3701 36.0738 -32.5505 224.242 134.497 181.887 96.3251 -119.983 GPRESSAVG: 122760 -79.1271 -15.3542 29.8837 -38.4882 229.744 132.387 180.668 98.676 -118.182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122760 CPU: 322.854, 0.00255152/step Wall: 322.854, 0.00255152/step, 0.000170102 hours remaining, 207.757812 MB of memory in use. ENERGY: 122760 562.5319 1586.7488 1748.9020 87.8509 -223822.3214 20324.7628 103.4678 0.0000 29790.9034 -169617.1538 258.3622 -199408.0572 -169534.5431 258.5732 -3.2292 32.7265 544260.4134 10.7387 10.8117 PRESSURE: 122800 -155.281 61.0792 59.3619 32.1942 -98.118 83.5934 72.7817 124.213 -167.274 GPRESSURE: 122800 -148.298 89.8565 55.0166 -12.4612 -78.5615 37.7556 73.0925 178.173 -95.3451 PRESSAVG: 122800 -29.6421 35.296 -46.1851 1.53191 41.5918 103.069 44.2014 112.299 -6.0285 GPRESSAVG: 122800 -29.0511 29.4849 -44.7426 7.66836 38.496 107.718 45.8796 111.519 -4.63393 TIMING: 122800 CPU: 322.956, 0.00256347/step Wall: 322.956, 0.00256347/step, 0.000142415 hours remaining, 207.757812 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: 122800 518.7471 1581.5914 1750.7607 78.9605 -223811.9753 20275.5584 107.2209 0.0000 29935.8011 -169563.3351 259.6188 -199499.1362 -169478.9952 259.3348 -140.2241 -107.4015 544563.9558 1.9737 1.6037 PRESSURE: 122840 -94.5604 90.2126 41.5587 110.537 146.123 -19.6226 -22.7583 -17.4165 -413.018 GPRESSURE: 122840 -38.5632 54.8987 -0.645492 141.174 177.967 -90.9609 -14.2791 47.2117 -390.393 PRESSAVG: 122840 71.71 37.2335 -13.4112 27.6155 212.377 106.084 -41.6619 126.45 -208.113 GPRESSAVG: 122840 73.3548 43.741 -12.6457 32.7904 214.153 103.223 -39.7955 123.848 -211.452 TIMING: 122840 CPU: 323.059, 0.00255955/step Wall: 323.059, 0.00255955/step, 0.000113758 hours remaining, 207.757812 MB of memory in use. ENERGY: 122840 507.6154 1589.1752 1755.8113 82.5271 -223600.2492 20223.4753 102.2093 0.0000 29796.8725 -169542.5632 258.4139 -199339.4357 -169465.1262 259.2957 -120.4854 -83.6630 544899.8147 25.3244 25.3517 PRESSURE: 122880 142.215 19.3675 10.8526 38.3159 52.7754 -76.8058 -51.5887 -67.902 53.7042 GPRESSURE: 122880 138.17 -4.70631 74.8674 40.3027 66.0566 -97.2365 -152.167 29.5461 135.965 PRESSAVG: 122880 -26.1579 -4.16625 -45.8824 10.8584 106.627 32.5247 -121.655 34.7682 -116.02 GPRESSAVG: 122880 -28.1075 0.397303 -45.0908 -3.24624 106.908 34.8387 -120.494 39.8773 -115.342 TIMING: 122880 CPU: 323.161, 0.00256543/step Wall: 323.161, 0.00256543/step, 8.55144e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 122880 531.2842 1594.1060 1737.5699 81.7224 -224002.9982 20467.4906 93.9489 0.0000 30018.2259 -169478.6504 260.3336 -199496.8763 -169391.4598 259.1181 82.8982 113.3972 544186.3323 -11.8502 -12.1807 PRESSURE: 122920 -220.38 -171.748 75.2443 -113.103 -23.2957 -126.315 41.9474 -133.548 67.2973 GPRESSURE: 122920 -178.841 -207.478 137.379 -15.7358 41.9702 -165.585 -12.1352 -86.4051 68.5811 PRESSAVG: 122920 -119.588 -45.9189 28.0492 -5.60209 170.992 -15.8573 -24.616 -12.7437 -129.939 GPRESSAVG: 122920 -113.177 -38.2605 19.8282 3.69376 166.223 -15.7355 -18.0128 -15.6899 -130.659 TIMING: 122920 CPU: 323.265, 0.00257848/step Wall: 323.265, 0.00257848/step, 5.72996e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 122920 551.9463 1588.7539 1731.7564 86.7982 -223664.7680 20418.0264 98.7290 0.0000 29769.8462 -169418.9117 258.1795 -199188.7579 -169337.3742 259.0899 -58.7930 -22.7634 545229.6030 -26.1785 -25.8713 PRESSURE: 122960 55.9554 -9.64143 38.9002 18.3461 -145.329 85.6351 -16.273 72.6543 86.1409 GPRESSURE: 122960 55.2876 -26.0719 127.678 -12.0776 -122.814 164.328 -134.784 38.9453 156.759 PRESSAVG: 122960 -223.746 69.5435 72.4773 109.053 128.939 -5.46274 24.8457 -15.6761 -5.0208 GPRESSAVG: 122960 -220.902 62.2363 82.91 106.319 126.725 -3.0815 10.6922 -31.0998 -5.25282 TIMING: 122960 CPU: 323.367, 0.00256527/step Wall: 323.367, 0.00256527/step, 2.8503e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 122960 543.2016 1577.5030 1734.8613 81.6256 -223959.3173 20601.7993 102.1116 0.0000 29894.5232 -169423.6917 259.2608 -199318.2149 -169343.4441 259.4436 -1.0777 29.7441 545003.4081 -33.2761 -33.1434 PRESSURE: 123000 112.535 133.24 -88.7329 54.5674 30.5991 86.5249 -59.0692 53.6292 -35.9705 GPRESSURE: 123000 132.306 85.5355 -104.133 103.761 76.1532 48.6886 -83.816 141.108 9.431 PRESSAVG: 123000 -60.7698 47.3361 -15.2825 20.6389 40.0381 76.5387 -34.4093 56.7916 29.2706 GPRESSAVG: 123000 -64.5617 38.1207 -17.2954 19.0461 40.6361 68.5529 -29.921 67.4828 32.7804 TIMING: 123000 CPU: 323.471, 0.00259031/step Wall: 323.471, 0.00259031/step, 0 hours remaining, 207.757812 MB of memory in use. ENERGY: 123000 532.0767 1569.2730 1761.8153 87.2140 -224046.0189 20625.0334 101.6467 0.0000 29963.5223 -169405.4375 259.8592 -199368.9599 -169325.5451 260.0551 35.7212 72.6300 545238.3242 2.8463 2.9516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 264 TCL: Setting parameter langevinpistontemp to 264 TCL: Running for 600 steps PRESSURE: 123000 112.922 135.067 -90.6398 56.3949 33.3983 84.4276 -60.9761 51.5324 -37.2182 GPRESSURE: 123000 132.17 85.3658 -104.811 103.592 75.4848 47.2807 -84.4942 139.7 9.29076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 123000 532.0767 1569.2730 1761.8153 87.2140 -224046.0190 20625.0334 101.6467 0.0000 29962.6292 -169406.3307 259.8515 -199368.9599 -169322.6716 259.8515 36.3675 72.3153 545238.3242 36.3675 72.3153 PRESSURE: 123040 -31.5937 -90.0807 54.8988 -226.388 118.928 93.5715 105.476 37.8995 -77.0247 GPRESSURE: 123040 16.4128 -136.52 87.9322 -148.364 145.382 91.1248 130.593 95.8915 -43.7197 PRESSAVG: 123040 -59.4763 92.5207 27.0784 -29.6573 24.4395 72.6432 64.5652 18.402 21.8501 GPRESSAVG: 123040 -60.181 98.303 31.4071 -33.778 25.9132 75.6776 60.8047 20.2274 21.1593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123040 CPU: 323.639, 0.00256674/step Wall: 323.639, 0.00256674/step, 0.000399271 hours remaining, 207.757812 MB of memory in use. ENERGY: 123040 539.5146 1628.5550 1755.2241 78.9894 -224027.3247 20670.9620 99.5034 0.0000 29887.0511 -169367.5252 259.1960 -199254.5763 -169288.6760 260.7963 3.4366 39.3583 544434.6330 -4.3956 -4.3695 PRESSURE: 123080 -198.906 142.16 95.3947 -23.3885 180.134 -10.7191 170.362 -30.8813 84.4795 GPRESSURE: 123080 -156.237 191.61 71.4485 -60.5407 182.932 -39.901 148.728 -10.4296 147.032 PRESSAVG: 123080 -144.543 -15.5421 43.3402 -171.623 109.231 30.7954 98.7382 -9.89666 -43.0119 GPRESSAVG: 123080 -148.199 -16.9808 39.1121 -175.992 110.684 27.8638 106.054 -12.9607 -40.6263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123080 CPU: 323.743, 0.00258945/step Wall: 323.743, 0.00258945/step, 0.000374032 hours remaining, 207.757812 MB of memory in use. ENERGY: 123080 528.7493 1588.5537 1746.7464 86.2275 -223630.3161 20478.3058 96.3521 0.0000 29805.4462 -169299.9351 258.4883 -199105.3813 -169217.6507 259.2922 21.9025 57.9091 544652.0542 -26.1082 -26.0473 PRESSURE: 123120 182.976 87.4464 78.53 -52.945 -63.3339 -71.955 189.722 -23.7337 36.3838 GPRESSURE: 123120 251.247 87.9944 85.7605 -31.5884 -10.8769 -66.44 166.2 19.1543 28.6158 PRESSAVG: 123120 -38.223 114.72 -10.7885 -40.6454 -15.1555 -27.4614 87.6979 -10.2531 71.0542 GPRESSAVG: 123120 -39.8053 111.903 -11.3825 -37.7836 -13.0115 -23.215 82.9861 -6.15955 71.0156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123120 CPU: 323.846, 0.00257741/step Wall: 323.846, 0.00257741/step, 0.000343655 hours remaining, 207.757812 MB of memory in use. ENERGY: 123120 538.3698 1585.2094 1742.3014 84.7336 -223749.0633 20479.4397 100.6989 0.0000 29912.1361 -169306.1744 259.4136 -199218.3105 -169224.3197 259.2530 52.0085 89.6618 544075.5956 5.8919 6.0663 PRESSURE: 123160 141.446 -49.16 -42.7002 -110.422 27.4908 167.881 121.796 160.502 12.51 GPRESSURE: 123160 188.29 6.81591 -21.1554 -63.2322 113.916 97.4688 126.903 244.101 -12.7103 PRESSAVG: 123160 156.626 41.6569 -18.5891 -61.8623 13.2517 40.9897 129.36 74.3385 -27.5109 GPRESSAVG: 123160 161.087 43.8789 -16.3244 -49.6841 13.561 39.2053 136.531 72.5886 -31.4 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123160 CPU: 323.949, 0.0025707/step Wall: 323.949, 0.0025707/step, 0.000314197 hours remaining, 207.757812 MB of memory in use. ENERGY: 123160 525.9830 1606.2104 1749.1971 86.7262 -223818.0524 20483.1882 99.8915 0.0000 29914.2392 -169352.6168 259.4318 -199266.8560 -169267.0096 259.3717 60.4822 96.4985 544445.7190 47.4556 47.7495 PRESSURE: 123200 -93.8525 35.3641 106.568 102.855 -58.8738 -39.392 216.439 -97.7076 -185.182 GPRESSURE: 123200 -39.1441 43.0685 118.91 45.3698 -26.0425 -12.8985 144.657 -85.3484 -172.875 PRESSAVG: 123200 37.6307 -28.862 -13.33 -28.5749 0.391255 92.2505 125.068 48.0202 24.6966 GPRESSAVG: 123200 27.6781 -32.3442 -17.588 -30.496 3.6262 97.865 113.771 45.4809 31.654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123200 CPU: 324.051, 0.0025552/step Wall: 324.051, 0.00255521/step, 0.000283912 hours remaining, 207.757812 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: 123200 563.0635 1586.3505 1739.8080 93.1638 -223595.7197 20254.7317 113.6644 0.0000 30025.8183 -169219.1194 260.3995 -199244.9377 -169137.1828 260.2682 -112.6360 -79.3539 545146.0738 20.9062 20.9861 PRESSURE: 123240 27.3039 86.5583 -43.4577 210.66 -125.608 311.068 -32.1107 232.275 -130.855 GPRESSURE: 123240 36.8044 57.5405 45.1239 211.283 -73.4246 281.354 -84.2792 258.63 -88.5745 PRESSAVG: 123240 6.26618 83.9537 -3.99699 193.741 30.421 53.82 48.8804 -10.7016 -162.444 GPRESSAVG: 123240 13.0668 84.7877 -4.70575 195.677 30.2134 55.3698 49.2312 -7.80159 -168.39 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123240 CPU: 324.155, 0.00258685/step Wall: 324.155, 0.00258685/step, 0.000258685 hours remaining, 207.757812 MB of memory in use. ENERGY: 123240 521.7218 1578.3062 1735.5302 80.0956 -223504.4470 20241.9550 121.5976 0.0000 29979.1458 -169246.0947 259.9947 -199225.2405 -169163.2788 260.0593 -76.3863 -41.7316 544551.1759 -41.9190 -41.7033 PRESSURE: 123280 143.817 -30.7016 -124.523 3.08408 73.3982 106.292 -125.821 52.0631 181.986 GPRESSURE: 123280 91.4885 -29.5146 -81.3825 74.2932 162.667 20.775 -78.8727 145.982 242.001 PRESSAVG: 123280 18.3938 8.36157 48.2749 94.5529 15.4857 238.232 45.073 164.583 20.7401 GPRESSAVG: 123280 16.3844 10.6199 57.9285 90.7287 13.7239 242.207 48.0983 161.564 24.8432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123280 CPU: 324.258, 0.00257577/step Wall: 324.258, 0.00257577/step, 0.000228957 hours remaining, 207.757812 MB of memory in use. ENERGY: 123280 536.9076 1569.5282 1767.3546 101.9196 -223743.8111 20414.4261 102.4448 0.0000 30005.3914 -169245.8389 260.2223 -199251.2302 -169159.3471 259.2697 133.0670 165.3853 543877.7861 18.2065 18.3172 PRESSURE: 123320 194.941 -38.579 128.568 -78.0126 249.861 120.946 136.405 113.388 197.531 GPRESSURE: 123320 129.721 57.1258 190.854 -147.08 370.894 115.542 95.4047 79.4454 251.377 PRESSAVG: 123320 -31.0109 -48.9862 -52.0003 -68.3529 -20.5291 48.0368 -49.0757 18.8512 72.2675 GPRESSAVG: 123320 -26.5276 -52.8621 -56.8026 -66.5374 -25.7103 42.6566 -38.4455 22.815 74.0847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123320 CPU: 324.36, 0.00256243/step Wall: 324.36, 0.00256243/step, 0.0001993 hours remaining, 207.757812 MB of memory in use. ENERGY: 123320 539.0610 1569.4811 1769.7904 74.8495 -223726.1084 20503.2465 93.8765 0.0000 30000.6457 -169175.1577 260.1812 -199175.8033 -169094.8731 260.7973 214.1114 250.6639 544040.3284 6.9092 7.2823 PRESSURE: 123360 -207.927 11.3625 36.2854 -86.4435 92.2277 -119.862 29.3005 -123.748 -103.805 GPRESSURE: 123360 -188.246 -15.355 3.20976 20.5815 60.8058 -117.526 43.1542 -77.5446 9.09029 PRESSAVG: 123360 -3.18201 88.1709 108.007 30.3417 161.398 -38.0088 106.714 -37.9305 -40.0565 GPRESSAVG: 123360 -4.42828 96.1791 106.935 21.1353 172.21 -47.3811 97.4302 -27.4232 -48.4428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123360 CPU: 324.462, 0.00255428/step Wall: 324.462, 0.00255427/step, 0.000170285 hours remaining, 207.757812 MB of memory in use. ENERGY: 123360 520.2146 1600.6570 1733.5094 97.1148 -223707.0867 20296.8477 97.1972 0.0000 30181.4159 -169180.1301 261.7489 -199361.5459 -169095.3668 260.7955 -73.1681 -39.4501 544969.0560 39.3866 39.7798 PRESSURE: 123400 -56.4222 75.1719 181.615 -110.392 -5.27289 -24.8138 159.124 -17.285 -1.53976 GPRESSURE: 123400 -17.2718 23.2063 251.813 -62.7706 38.4363 23.9236 165.887 -90.2054 21.0897 PRESSAVG: 123400 23.1629 7.13991 49.9257 -128.492 76.3082 17.2186 29.9262 12.5429 -84.1933 GPRESSAVG: 123400 22.6044 -0.279242 41.4942 -129.224 74.9702 26.2967 31.0303 -3.54834 -82.0227 TIMING: 123400 CPU: 324.565, 0.00256718/step Wall: 324.565, 0.00256718/step, 0.000142621 hours remaining, 207.757812 MB of memory in use. ENERGY: 123400 506.7498 1584.8779 1757.0824 89.4442 -223431.3986 20360.2296 110.0968 0.0000 29907.0546 -169115.8633 259.3695 -199022.9179 -169030.8160 260.0825 -21.0783 14.0847 545982.9898 5.0926 5.1840 PRESSURE: 123440 31.3277 120.416 -66.8897 -3.53834 -97.5062 -42.4074 -38.6027 -52.0286 -44.7101 GPRESSURE: 123440 78.1834 95.6855 -82.2417 -63.0135 -78.0959 -56.7591 -8.2525 -44.4686 -18.572 PRESSAVG: 123440 -66.6601 82.8065 69.2989 -82.1925 -4.9972 -13.432 78.1191 -8.42004 50.2465 GPRESSAVG: 123440 -65.3093 84.674 71.8251 -78.2131 -4.08259 -11.2107 85.5519 1.4888 47.4289 TIMING: 123440 CPU: 324.668, 0.00256443/step Wall: 324.668, 0.00256443/step, 0.000113975 hours remaining, 207.757812 MB of memory in use. ENERGY: 123440 561.7468 1590.0684 1761.1231 84.6828 -223466.7168 20372.8338 110.8255 0.0000 29885.0500 -169100.3864 259.1787 -198985.4364 -169021.3911 260.1811 -36.9629 -6.1615 546025.2000 -7.1369 -7.3210 PRESSURE: 123480 113.675 111.291 -12.4433 103.513 183.874 -273.099 61.4467 -258.672 -175.911 GPRESSURE: 123480 124.215 103.601 -51.0665 121.741 227.494 -187.203 1.45068 -214.507 -131.143 PRESSAVG: 123480 93.0392 15.424 -9.18183 -44.6597 24.4282 -43.048 58.8248 -38.8133 -138.229 GPRESSAVG: 123480 92.978 17.5101 -9.61162 -42.4131 17.7523 -51.3408 51.2663 -41.2626 -132.471 TIMING: 123480 CPU: 324.77, 0.00256622/step Wall: 324.77, 0.00256622/step, 8.55407e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 123480 523.1770 1567.7959 1763.7021 96.4817 -223731.4229 20559.5108 104.0503 0.0000 29930.9366 -169185.7686 259.5766 -199116.7051 -169099.3149 259.0800 40.5460 73.5218 545606.9387 -6.9206 -7.2468 PRESSURE: 123520 222.883 -92.7303 7.95924 -79.1339 153.91 124.604 -47.6822 160.783 154.981 GPRESSURE: 123520 243.11 -97.6797 0.350764 -118.039 227.609 173.43 -13.9604 159.866 158.615 PRESSAVG: 123520 -22.8444 3.82276 -27.6341 11.2565 59.6928 -13.7075 -11.7868 13.6809 21.8375 GPRESSAVG: 123520 -22.3178 -1.14834 -19.8107 13.6795 63.6661 -5.34082 -16.3487 7.41281 18.124 TIMING: 123520 CPU: 324.873, 0.00256085/step Wall: 324.873, 0.00256085/step, 5.69079e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 123520 481.5587 1585.2729 1760.9688 96.1209 -223742.0335 20568.8061 98.5047 0.0000 30042.4642 -169108.3371 260.5438 -199150.8014 -169021.2855 259.6785 177.2581 209.7781 545648.8938 19.5620 19.8241 PRESSURE: 123560 -211.005 121.561 198.069 249.331 -41.1922 103.273 3.39912 96.0036 53.4344 GPRESSURE: 123560 -210.549 73.9716 199.701 272.925 46.2965 47.0067 -4.61412 142.158 56.5323 PRESSAVG: 123560 137.073 13.5106 74.7759 82.6942 -38.0098 67.2233 -52.2665 81.4334 -9.80509 GPRESSAVG: 123560 136.842 9.96311 66.9747 87.2548 -36.4664 56.706 -50.4573 89.5982 -12.0531 TIMING: 123560 CPU: 324.976, 0.00257253/step Wall: 324.976, 0.00257253/step, 2.85837e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 123560 523.7554 1582.0176 1762.1337 86.3805 -223685.6524 20493.5475 106.3314 0.0000 30032.1873 -169099.2991 260.4547 -199131.4863 -169015.3919 261.0884 -66.2543 -35.9067 545540.7761 29.7528 29.4407 PRESSURE: 123600 -423.418 -150.673 -28.9456 -69.4891 -254.867 122.216 -236.65 137.876 126.187 GPRESSURE: 123600 -446.865 -235.79 21.4892 -13.0755 -136.496 177.35 -230.107 175.745 134.823 PRESSAVG: 123600 -238.952 -2.95363 42.1195 108.402 -71.1792 42.573 -171.311 37.914 208.899 GPRESSAVG: 123600 -239.823 13.5233 50.3664 89.2718 -72.3398 54.7137 -173.907 31.3184 210.03 TIMING: 123600 CPU: 325.078, 0.00256289/step Wall: 325.078, 0.00256289/step, 0 hours remaining, 207.757812 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: 123600 537.6512 1594.9504 1769.9566 99.3470 -223513.8853 20277.8392 112.9706 0.0000 30023.0481 -169098.1223 260.3754 -199121.1704 -169018.3989 260.5044 -184.0326 -149.5128 545396.6719 -33.7440 -34.0444 TCL: Setting parameter langevintemp to 265 TCL: Setting parameter langevinpistontemp to 265 TCL: Running for 600 steps PRESSURE: 123600 -422.289 -151.217 -28.0998 -70.0323 -257.005 122.914 -235.805 138.574 124.138 GPRESSURE: 123600 -447.909 -236.03 21.1963 -13.315 -136.549 176.862 -230.4 175.257 134.923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123600 537.6512 1594.9504 1769.9566 99.3470 -223513.8846 20277.8392 112.9706 0.0000 30022.1450 -169099.0248 260.3676 -199121.1697 -169016.7243 260.3676 -185.0521 -149.8453 545396.6719 -185.0521 -149.8453 PRESSURE: 123640 59.5892 -28.0087 38.5972 -5.5673 190.369 127.196 -46.8975 175.379 187.791 GPRESSURE: 123640 63.7892 15.5743 -27.4848 -3.44375 268.879 31.9185 -2.08564 151.871 200.245 PRESSAVG: 123640 -90.8257 -53.1026 59.3845 -13.0459 -15.5416 98.3687 -88.8939 140.215 121.946 GPRESSAVG: 123640 -93.458 -64.6586 59.0201 -1.48729 -15.0469 89.2635 -92.045 142.44 124.295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123640 CPU: 325.187, 0.00257266/step Wall: 325.187, 0.00257266/step, 0.000400191 hours remaining, 207.757812 MB of memory in use. ENERGY: 123640 545.1914 1527.9991 1764.0128 87.2149 -223856.7948 20691.7044 118.2712 0.0000 30060.9742 -169061.4269 260.7044 -199122.4010 -168973.6997 260.0647 145.9164 177.6378 544757.1590 5.1930 5.2634 PRESSURE: 123680 -311.02 -107.229 -215.171 -119.501 135.438 12.497 -221.36 -30.4702 132.415 GPRESSURE: 123680 -245.128 -157.897 -182.718 -116.269 194.951 -2.90267 -277.282 -48.4755 115.763 PRESSAVG: 123680 -122.73 -84.986 -101.681 -73.4877 113.203 91.5874 -139.632 92.7022 96.8098 GPRESSAVG: 123680 -121.208 -86.9047 -107.429 -72.1833 110.893 100.994 -126.394 88.0123 96.5845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123680 CPU: 325.29, 0.00258541/step Wall: 325.29, 0.00258541/step, 0.000373448 hours remaining, 207.757812 MB of memory in use. ENERGY: 123680 573.3882 1575.1082 1735.7030 80.9242 -223537.6275 20390.4646 115.8297 0.0000 29997.4024 -169068.8072 260.1530 -199066.2096 -168988.9393 260.5801 -14.3892 21.8622 545256.7636 29.0942 28.7564 PRESSURE: 123720 -57.3057 -53.6816 77.0923 -129.56 -116.341 108.189 129.822 64.3625 -195.351 GPRESSURE: 123720 -32.3997 -24.9406 73.1807 -84.6004 -50.1082 94.3717 98.4094 22.6452 -183.158 PRESSAVG: 123720 10.3595 27.156 -16.4682 -32.4634 57.4954 28.3096 4.09797 -16.4488 -58.4645 GPRESSAVG: 123720 8.82689 30.843 -17.066 -35.3458 59.3473 26.6408 1.82406 -6.25531 -57.9667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123720 CPU: 325.393, 0.0025656/step Wall: 325.393, 0.0025656/step, 0.00034208 hours remaining, 207.757812 MB of memory in use. ENERGY: 123720 556.2271 1577.1497 1759.0648 89.8056 -223269.5910 20014.9864 95.2705 0.0000 30036.1433 -169140.9438 260.4890 -199177.0870 -169056.1713 260.7821 -122.9994 -88.5553 545531.3359 3.1301 3.4025 PRESSURE: 123760 197.407 -36.2889 -64.4206 -76.0595 193.232 -227.796 -11.1162 -287.897 -34.7291 GPRESSURE: 123760 305.535 -22.877 4.56431 -92.302 176.028 -181.082 1.95362 -253.379 -7.81053 PRESSAVG: 123760 48.0862 0.00806995 -15.3972 -60.5216 48.8035 -30.3739 35.8438 -72.1497 8.06702 GPRESSAVG: 123760 49.7703 -5.71008 -19.1886 -62.7566 44.6639 -35.4717 31.3146 -78.8122 9.12284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123760 CPU: 325.495, 0.00256414/step Wall: 325.495, 0.00256414/step, 0.000313395 hours remaining, 207.757812 MB of memory in use. ENERGY: 123760 533.1085 1608.0947 1752.8648 97.8940 -223953.6814 20648.2893 94.4502 0.0000 30094.0925 -169124.8874 260.9916 -199218.9798 -169038.4564 260.3553 118.6366 157.9173 545328.3232 34.9856 34.5190 PRESSURE: 123800 158.417 86.6259 -115.01 117.886 169.426 54.8617 -20.07 -0.983431 176.759 GPRESSURE: 123800 165.625 73.5825 -81.7303 135.152 214.927 81.8319 -72.0449 -38.5913 229.365 PRESSAVG: 123800 2.53224 0.0365231 -56.266 -5.88455 60.1921 -104.173 17.4292 -155.879 9.23057 GPRESSAVG: 123800 0.756475 8.20332 -54.4862 -4.33449 63.149 -99.2362 19.4347 -155.966 8.96986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123800 CPU: 325.598, 0.002561/step Wall: 325.598, 0.002561/step, 0.000284555 hours remaining, 207.757812 MB of memory in use. ENERGY: 123800 503.1398 1589.2862 1773.0829 98.7470 -223667.7361 20490.4536 93.3338 0.0000 30124.9071 -168994.7857 261.2588 -199119.6928 -168910.1562 261.0534 168.2009 203.3057 545161.6595 23.9850 24.2918 PRESSURE: 123840 -352.069 -145.739 -49.4435 -83.8212 -2.57186 -105.424 99.6301 -133.835 -395.053 GPRESSURE: 123840 -348.56 -149.868 -35.7209 -101.184 7.42443 -69.2762 128.096 -126.522 -316.553 PRESSAVG: 123840 14.226 -8.96739 -76.7802 48.9406 62.7054 -100.372 59.7247 -146.281 -81.7681 GPRESSAVG: 123840 16.6471 -11.7568 -75.3851 47.7966 55.491 -102.963 63.722 -147.188 -77.4838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123840 CPU: 325.7, 0.00256778/step Wall: 325.7, 0.00256777/step, 0.000256777 hours remaining, 207.757812 MB of memory in use. ENERGY: 123840 550.8332 1639.0472 1766.4784 79.0987 -223276.5189 19998.5896 102.1366 0.0000 30181.8534 -168958.4818 261.7527 -199140.3351 -168879.8847 261.7690 -249.8981 -219.2295 546297.1402 -1.6123 -1.7819 PRESSURE: 123880 -35.2929 -2.18837 17.7817 17.3988 -15.7034 -108.839 154.45 -113.287 -72.909 GPRESSURE: 123880 -21.0303 -90.0945 81.1765 71.2194 51.1229 -104.831 161.434 -131.92 -54.6817 PRESSAVG: 123880 -53.7887 77.9835 -2.63752 113.66 29.428 -43.9441 141.926 -49.4838 -92.8152 GPRESSAVG: 123880 -54.9844 81.5182 -4.30659 115.036 32.9382 -41.3994 131.571 -43.4763 -96.0432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123880 CPU: 325.803, 0.00255476/step Wall: 325.803, 0.00255476/step, 0.00022709 hours remaining, 207.757812 MB of memory in use. ENERGY: 123880 554.9726 1592.4277 1752.7107 88.3527 -223300.4780 20213.9467 101.5020 0.0000 30067.7060 -168928.8595 260.7627 -198996.5655 -168839.9607 260.3769 -41.3018 -8.1964 546134.8316 -39.0586 -39.3631 PRESSURE: 123920 -117.825 -14.9746 21.1179 -46.2749 179.985 -110.054 124.936 -163.07 34.6354 GPRESSURE: 123920 -76.5186 -125.436 61.977 18.5544 211.302 -124.557 76.5083 -136.493 62.1779 PRESSAVG: 123920 19.2716 -24.5544 22.0741 -25.9095 57.9795 -110.634 148.675 -147.139 54.9864 GPRESSAVG: 123920 18.9126 -31.4784 26.0696 -15.9246 59.2659 -109.306 152.511 -159.932 54.6866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123920 CPU: 325.905, 0.00255385/step Wall: 325.905, 0.00255385/step, 0.000198633 hours remaining, 207.757812 MB of memory in use. ENERGY: 123920 509.2617 1598.9906 1746.2962 88.0199 -223543.3142 20424.6849 106.3826 0.0000 30129.3995 -168940.2787 261.2978 -199069.6782 -168853.7338 261.4783 32.2651 65.6538 545781.2180 44.0791 44.2884 PRESSURE: 123960 -72.3026 106.464 14.3735 64.2176 80.712 137.183 118.546 41.9133 -282.212 GPRESSURE: 123960 -20.6477 100.193 16.6786 51.1198 125.497 92.1932 90.5933 64.046 -277.689 PRESSAVG: 123960 -16.029 -38.6199 38.5157 -82.9603 61.6545 40.2866 146.034 -35.1604 70.7119 GPRESSAVG: 123960 -18.7115 -30.6997 32.6101 -100.312 63.498 27.8528 151.898 -24.8861 72.4373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123960 CPU: 326.008, 0.00256998/step Wall: 326.008, 0.00256998/step, 0.000171332 hours remaining, 207.757812 MB of memory in use. ENERGY: 123960 528.4308 1587.0486 1748.3723 90.2198 -223461.2686 20370.6324 111.3463 0.0000 30158.3851 -168866.8334 261.5492 -199025.2185 -168783.0653 262.0605 -91.2675 -57.6131 546099.1530 38.7791 39.0746 WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES PRESSURE: 124000 -115.767 -142.355 -113.392 -173.823 -276.439 32.1588 -111.578 -95.1907 83.7072 GPRESSURE: 124000 -112.38 -118.727 -88.8902 -186.949 -236.831 -33.6733 -108.484 -104.718 141.285 PRESSAVG: 124000 -26.2803 -50.9287 -64.7864 -83.4307 7.77694 46.8441 4.76802 -54.9805 -91.1835 GPRESSAVG: 124000 -21.8384 -57.6859 -45.3186 -69.5384 4.38572 53.1679 -6.12783 -63.3781 -92.5298 TIMING: 124000 CPU: 326.155, 0.00367784/step Wall: 326.155, 0.00367784/step, 0.000204324 hours remaining, 207.757812 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: 124000 546.5489 1602.0806 1766.2598 90.9299 -223234.4042 20184.7368 105.3506 0.0000 30057.2631 -168881.2345 260.6722 -198938.4976 -168799.8802 261.4045 -102.8329 -69.3089 545672.2088 -36.5623 -36.6608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 PRESSURE: 124040 40.0155 -171.614 -29.2054 -218.139 -247.991 2.4055 -127.938 -115.872 -23.4192 GPRESSURE: 124040 56.4135 -271.807 -19.4821 -180.149 -201.688 57.2666 -120.593 -106.041 15.3593 PRESSAVG: 124040 41.655 -59.3477 -26.4544 -89.8947 -74.6412 45.0804 -75.4428 -82.5596 22.2443 GPRESSAVG: 124040 44.03 -61.8873 -40.2004 -90.2508 -80.5329 46.5703 -77.5204 -84.9205 26.2959 TIMING: 124040 CPU: 326.259, 0.00261206/step Wall: 326.259, 0.00261207/step, 0.000116092 hours remaining, 207.757812 MB of memory in use. ENERGY: 124040 562.3159 1602.1917 1753.7863 97.3806 -223766.8282 20460.1275 101.6614 0.0000 30291.0145 -168898.3504 262.6994 -199189.3649 -168810.8815 261.4710 -77.1315 -43.3051 546009.5257 -3.5806 -3.4023 PRESSURE: 124080 -189.126 -84.9682 -41.1487 -91.6657 93.0617 -95.0073 -166.657 -144.042 4.26356 GPRESSURE: 124080 -116.55 -79.5674 -59.0223 -135.161 114.224 -173.101 -167.016 -134.526 12.527 PRESSAVG: 124080 35.3359 -108.546 -15.7835 -145.725 -4.74848 -112.911 -133.193 -199.756 69.4963 GPRESSAVG: 124080 34.4282 -112.391 -21.986 -146.438 1.25805 -117.285 -123.474 -186.731 65.7411 TIMING: 124080 CPU: 326.362, 0.00256256/step Wall: 326.362, 0.00256256/step, 8.54186e-05 hours remaining, 207.757812 MB of memory in use. ENERGY: 124080 564.7847 1569.1640 1734.1541 76.9841 -223496.1418 20492.0029 101.1994 0.0000 30069.9735 -168887.8789 260.7824 -198957.8525 -168803.3864 261.0521 -30.6002 3.4002 547211.7836 33.3612 33.8091 LDB: ============= START OF LOAD BALANCING ============== 329.9 LDB: ============== END OF LOAD BALANCING =============== 329.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 329.902 PRESSURE: 124120 19.7093 -138.539 -32.4759 -87.7406 -65.6171 146.108 -229.335 99.1694 -133.855 GPRESSURE: 124120 28.77 -197.642 -14.9034 -106.212 -12.4724 217.411 -276.947 5.02758 -92.6788 PRESSAVG: 124120 -29.7397 -129.337 16.3497 -87.8233 128.424 -1.47924 -146.547 -47.956 -3.62715 GPRESSAVG: 124120 -28.2691 -118.364 19.2586 -102.222 128.161 -3.62898 -157.845 -61.7776 -5.53409 TIMING: 124120 CPU: 326.466, 0.00261856/step Wall: 326.466, 0.00261856/step, 5.81903e-05 hours remaining, 207.433594 MB of memory in use. ENERGY: 124120 559.2576 1573.1753 1768.9644 102.5581 -223470.4089 20381.0843 105.6651 0.0000 30090.3283 -168889.3759 260.9589 -198979.7042 -168803.5544 261.0434 -59.9209 -25.4604 547204.8686 31.6858 31.4525 PRESSURE: 124160 -106.596 -58.0957 72.9199 -67.5464 -35.693 69.0203 -20.0482 48.8471 -192.322 GPRESSURE: 124160 -91.6233 -109.48 148.174 -36.733 6.20112 76.9749 -16.396 15.1035 -152.183 PRESSAVG: 124160 -149.029 -75.1899 121.121 -42.3581 -18.9324 108.507 -31.9829 74.4062 -34.1127 GPRESSAVG: 124160 -152.901 -81.9905 120.817 -35.3009 -14.6572 112.014 -12.57 78.8863 -33.0633 TIMING: 124160 CPU: 326.57, 0.00257806/step Wall: 326.57, 0.00257805/step, 2.8645e-05 hours remaining, 207.433594 MB of memory in use. ENERGY: 124160 523.3974 1525.8751 1774.0106 95.5071 -223216.9344 20191.3840 102.3387 0.0000 30147.5937 -168856.8278 261.4556 -199004.4215 -168771.5361 261.1594 -111.5370 -79.2018 547670.0611 -67.3581 -66.8739 LDB: ============= START OF LOAD BALANCING ============== 330.159 LDB: Largest compute 5788 load 0.018078 is 15.1% of average load 0.119422 LDB: Average compute 0.001339 is 1.1% of average load 0.119422 LDB: TIME 330.163 LOAD: AVG 0.119422 MAX 0.167956 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 330.163 LOAD: AVG 0.119422 MAX 0.167956 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: TIME 330.163 LOAD: AVG 0.119422 MAX 0.167956 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 330.165 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 330.169 PRESSURE: 124200 37.6892 -136.859 73.6234 -160.637 7.44029 96.4542 42.9262 140.033 -135.12 GPRESSURE: 124200 76.9545 -132.507 77.7046 -187.381 24.388 135.215 -6.51164 84.5692 -95.2283 PRESSAVG: 124200 52.0385 -233.219 99.8656 -242.283 55.6868 -50.1307 38.759 -42.1459 -106.095 GPRESSAVG: 124200 50.852 -226.672 98.1757 -238.837 59.532 -54.536 30.7021 -34.4399 -109.554 TIMING: 124200 CPU: 326.683, 0.00283344/step Wall: 326.683, 0.00283344/step, 0 hours remaining, 207.691406 MB of memory in use. ENERGY: 124200 513.8685 1599.6326 1724.6879 94.6253 -223510.0524 20500.3632 99.1894 0.0000 30171.6226 -168806.0630 261.6640 -198977.6857 -168720.9535 261.3731 -29.9970 2.0381 547640.2661 0.5434 0.2766 TCL: Setting parameter langevintemp to 266 TCL: Setting parameter langevinpistontemp to 266 TCL: Running for 600 steps PRESSURE: 124200 41.0245 -135.251 73.2923 -159.029 4.32433 94.3121 42.5952 137.891 -139.124 GPRESSURE: 124200 77.5914 -132.425 77.0579 -187.298 24.6481 135.59 -7.15816 84.9435 -95.8739 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 124200 513.8685 1599.6326 1724.6879 94.6253 -223510.0534 20500.3633 99.1894 0.0000 30170.7108 -168806.9758 261.6561 -198977.6866 -168724.4647 261.6561 -31.2584 2.1219 547640.2661 -31.2584 2.1219 PRESSURE: 124240 30.9138 -95.9098 -113.369 -105.13 148.223 -64.5846 -137.686 -6.1448 188.75 GPRESSURE: 124240 48.1598 -85.1941 12.7933 -186.286 184.748 -39.0427 -130.429 -18.0551 227.794 PRESSAVG: 124240 18.8457 8.61302 36.1995 -32.9442 61.8882 49.946 19.176 108.148 -14.0517 GPRESSAVG: 124240 21.3834 11.1991 41.6313 -37.8676 60.3739 58.1906 18.8749 113.607 -15.7497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124240 CPU: 326.792, 0.00257395/step Wall: 326.792, 0.00257396/step, 0.000400393 hours remaining, 207.796875 MB of memory in use. ENERGY: 124240 526.3217 1609.2259 1738.5545 86.0199 -223994.6511 20744.4738 100.0360 0.0000 30406.5431 -168783.4762 263.7013 -199190.0193 -168687.9560 262.1882 122.6289 153.5674 547231.4395 22.2274 22.0025 PRESSURE: 124280 -6.9116 -4.79175 136.326 28.5671 157.907 164.537 110.395 214.047 -97.3321 GPRESSURE: 124280 39.5819 25.6585 19.9626 51.3015 199.637 196.429 89.7985 222.451 -78.5579 PRESSAVG: 124280 -37.3335 3.50431 -64.5672 25.8288 121.409 63.7278 -81.7115 120.463 -16.6649 GPRESSAVG: 124280 -36.338 4.76417 -73.4939 28.6575 116.674 55.3904 -79.2965 112.561 -12.7588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124280 CPU: 326.894, 0.00255583/step Wall: 326.894, 0.00255583/step, 0.000369175 hours remaining, 207.796875 MB of memory in use. ENERGY: 124280 533.2173 1567.5892 1746.5114 95.0384 -223517.8590 20462.3667 96.5006 0.0000 30249.2321 -168767.4032 262.3370 -199016.6353 -168681.9984 262.1370 17.8879 53.5538 547498.2666 22.4701 22.5257 PRESSURE: 124320 36.2785 29.167 -17.6975 -14.6136 -124.33 -50.0069 -60.4369 -9.02617 -62.7457 GPRESSURE: 124320 80.5401 82.4986 -6.92469 -49.5572 -148.873 -60.3199 -89.0432 -28.7288 2.90751 PRESSAVG: 124320 143.944 1.0276 8.41709 -2.53663 11.8125 -90.6896 -30.3365 -50.0348 -142.455 GPRESSAVG: 124320 143.553 -1.88926 4.83801 3.57254 11.6345 -83.0878 -32.2388 -57.5976 -141.164 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124320 CPU: 326.996, 0.0025611/step Wall: 326.996, 0.0025611/step, 0.00034148 hours remaining, 207.796875 MB of memory in use. ENERGY: 124320 519.4227 1635.2172 1766.7313 103.6536 -223397.5204 20316.7771 101.9915 0.0000 30329.7186 -168624.0085 263.0350 -198953.7271 -168537.0944 262.2442 -50.2659 -21.8085 547265.5776 4.4338 4.6747 PRESSURE: 124360 135.806 83.3675 -48.1984 53.1024 430.831 -10.0757 -46.7697 55.5796 233.129 GPRESSURE: 124360 176.78 123.042 -127.965 28.6207 432.97 -10.3681 -87.0177 104.221 282.186 PRESSAVG: 124360 -18.6129 60.0438 -14.552 21.2423 10.9805 -49.6363 -35.415 7.76618 73.9169 GPRESSAVG: 124360 -20.9901 60.7444 -13.1386 16.82 14.8951 -50.7347 -31.5918 15.139 71.0691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124360 CPU: 327.099, 0.00256545/step Wall: 327.099, 0.00256545/step, 0.000313555 hours remaining, 207.796875 MB of memory in use. ENERGY: 124360 529.7845 1560.9761 1741.8040 91.9161 -223646.6817 20706.0001 97.0067 0.0000 30356.3549 -168562.8393 263.2661 -198919.1942 -168482.6138 263.3422 266.5887 297.3120 546258.2956 22.0948 21.6580 PRESSURE: 124400 -7.47738 22.5151 81.9721 42.219 89.6894 109.175 45.8957 157.703 222.57 GPRESSURE: 124400 82.4522 3.04001 30.2083 133.414 106.841 154.941 136.435 140.901 219.806 PRESSAVG: 124400 -75.8074 41.4653 90.3276 20.176 118.802 -17.2943 66.5035 42.2545 59.5732 GPRESSAVG: 124400 -75.1994 26.4588 91.5231 19.0366 115.152 -19.9274 61.6629 42.8501 63.284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124400 CPU: 327.202, 0.00257908/step Wall: 327.202, 0.00257908/step, 0.000286565 hours remaining, 207.796875 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: 124400 554.6073 1587.5371 1745.7721 80.2214 -223243.6329 20452.4515 98.5941 0.0000 30205.4509 -168518.9985 261.9573 -198724.4495 -168432.3635 262.9676 101.5939 136.3667 546443.5851 34.1891 34.4121 PRESSURE: 124440 -78.2659 122.324 5.08164 210.024 78.4073 -225.448 -63.6133 -218.798 -128.96 GPRESSURE: 124440 10.123 108.739 51.7742 203.176 68.6668 -144.885 -112.311 -207.058 -97.8187 PRESSAVG: 124440 -39.1607 90.7775 -20.2902 145.718 23.2584 -18.5958 -72.0458 10.0465 -48.7954 GPRESSAVG: 124440 -40.2483 95.5133 -6.49515 152.652 26.1173 -20.1343 -77.0232 12.0909 -51.1901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124440 CPU: 327.306, 0.00258426/step Wall: 327.306, 0.00258426/step, 0.000258426 hours remaining, 207.796875 MB of memory in use. ENERGY: 124440 552.4038 1574.4881 1762.7868 87.8514 -222959.8861 20299.0116 95.0956 0.0000 30141.8400 -168446.4087 261.4057 -198588.2487 -168363.0561 262.4417 -42.9394 -6.3430 547187.9440 -21.5659 -21.7737 PRESSURE: 124480 158.359 101.596 113.776 225.344 -31.9339 41.1545 87.1765 31.7693 -61.4138 GPRESSURE: 124480 230.231 12.8643 153.634 312.959 -4.90464 104.468 71.8548 -14.5807 -51.5425 PRESSAVG: 124480 9.95922 48.7028 -11.9547 175.463 68.2722 -104.3 -57.3963 -109.072 -105.737 GPRESSAVG: 124480 10.4211 58.9729 -15.453 162.65 61.8384 -101.958 -54.1219 -112.726 -98.4944 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124480 CPU: 327.408, 0.00257269/step Wall: 327.408, 0.00257269/step, 0.000228683 hours remaining, 207.796875 MB of memory in use. ENERGY: 124480 544.8030 1606.7262 1757.3781 96.7197 -223431.2078 20417.7797 107.2093 0.0000 30389.5131 -168511.0787 263.5536 -198900.5918 -168424.9693 262.3597 21.6703 57.9278 546243.8702 -9.1687 -8.7450 PRESSURE: 124520 -58.3789 -55.2549 1.29799 -62.3731 -20.6647 202.124 -38.4843 186.403 97.0085 GPRESSURE: 124520 -7.57085 -8.8264 16.8368 -52.7832 27.1246 227.041 6.99434 129.1 97.4198 PRESSAVG: 124520 37.4028 28.9287 24.6832 85.6589 -6.15301 99.0431 4.71698 89.3261 42.3307 GPRESSAVG: 124520 36.9499 30.7964 16.8801 90.2087 -0.505024 98.7624 6.87219 87.7504 36.051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124520 CPU: 327.512, 0.00257837/step Wall: 327.512, 0.00257837/step, 0.00020054 hours remaining, 207.796875 MB of memory in use. ENERGY: 124520 506.5871 1572.6370 1761.3762 88.4238 -223153.7617 20289.3520 100.5056 0.0000 30279.6981 -168555.1819 262.6012 -198834.8800 -168464.2011 261.9634 5.9883 38.9912 546879.8697 24.5268 24.1653 PRESSURE: 124560 75.7533 83.198 28.3495 50.9698 27.0915 210.61 -27.6479 188.585 -266.581 GPRESSURE: 124560 82.6856 114.423 -19.9336 97.2002 95.9636 226.615 -27.8995 145.273 -249.138 PRESSAVG: 124560 7.21828 65.6663 62.1794 43.2158 27.7659 15.2724 11.3896 0.3296 25.7735 GPRESSAVG: 124560 11.2654 59.2413 62.9105 53.6417 19.7657 11.184 1.98323 -10.2227 30.5454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124560 CPU: 327.615, 0.00257643/step Wall: 327.615, 0.00257643/step, 0.000171762 hours remaining, 207.796875 MB of memory in use. ENERGY: 124560 576.8463 1630.7819 1752.6307 92.8196 -223365.3172 20433.7176 101.0721 0.0000 30310.3413 -168467.1077 262.8670 -198777.4490 -168381.4142 262.4394 -54.5786 -23.4961 546069.2167 20.2525 20.5255 PRESSURE: 124600 -87.0657 80.0997 56.0191 76.4679 -76.6299 115.627 -57.7376 68.7805 40.9986 GPRESSURE: 124600 -74.5399 68.0301 62.3073 96.8437 -6.71999 109.076 -33.0669 79.7407 52.1451 PRESSAVG: 124600 114.929 6.15722 38.4732 -10.1633 13.4335 155.167 -42.6011 112.751 -77.5746 GPRESSAVG: 124600 113.77 22.9861 34.1194 -28.6123 18.0802 153.55 -31.4635 120.244 -81.3039 TIMING: 124600 CPU: 327.719, 0.00259995/step Wall: 327.719, 0.00259995/step, 0.000144442 hours remaining, 207.796875 MB of memory in use. ENERGY: 124600 527.4733 1533.6408 1755.9662 85.2597 -223373.7695 20516.9940 104.5755 0.0000 30438.3484 -168411.5116 263.9771 -198849.8600 -168326.8508 262.9341 -40.8990 -9.7049 546680.1253 16.9291 16.8487 PRESSURE: 124640 -319.13 -134.576 97.6229 -74.1492 -397.939 47.6258 -45.871 -1.40898 -341.246 GPRESSURE: 124640 -257.686 -115.012 86.9859 13.7979 -400.202 27.716 -108.929 11.7294 -294.186 PRESSAVG: 124640 -68.4709 9.15845 -39.105 42.6241 -62.5359 98.4883 -176.202 56.6258 68.5925 GPRESSAVG: 124640 -63.4501 -8.4557 -38.039 54.554 -67.4041 105.622 -177.977 61.3332 68.978 TIMING: 124640 CPU: 327.822, 0.00257556/step Wall: 327.822, 0.00257556/step, 0.000114469 hours remaining, 207.796875 MB of memory in use. ENERGY: 124640 533.1074 1596.3567 1751.8991 92.1696 -222933.6296 19928.9516 104.9866 0.0000 30486.5858 -168439.5728 264.3955 -198926.1586 -168351.3212 263.2825 -352.7717 -317.3578 547982.7424 -20.8048 -20.6254 PRESSURE: 124680 -15.5357 -59.234 -53.3199 -8.40538 113.206 84.4954 -157.475 79.5074 -71.3495 GPRESSURE: 124680 26.6988 -75.5212 -13.9308 33.8535 137.634 131.723 -172.49 95.2744 -36.9835 PRESSAVG: 124680 87.5621 -68.3948 -63.5785 0.149968 11.2359 103.441 -191.963 72.7484 -68.2898 GPRESSAVG: 124680 82.504 -60.2652 -53.4313 -5.04818 20.8576 105.599 -190.535 73.1477 -73.1919 TIMING: 124680 CPU: 327.924, 0.00256797/step Wall: 327.924, 0.00256797/step, 8.5599e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 124680 512.0560 1625.9137 1766.0768 95.1869 -223390.3992 20499.5285 99.4955 0.0000 30349.2061 -168442.9357 263.2041 -198792.1417 -168362.2154 262.4070 8.7737 42.4499 547135.9825 10.1694 10.0566 PRESSURE: 124720 -271.205 7.47563 142.01 -38.3141 -245.21 -9.57848 81.2038 16.8261 -442.836 GPRESSURE: 124720 -279.013 -73.7998 79.2864 -27.9937 -197.191 33.293 108.93 -21.9245 -373.082 PRESSAVG: 124720 24.0344 -130.67 34.5112 -126.939 10.2202 -25.5034 -39.5707 -9.69555 -108.416 GPRESSAVG: 124720 24.7673 -141.028 23.1371 -114.476 5.8777 -27.2606 -39.3751 -9.09001 -105.795 TIMING: 124720 CPU: 328.028, 0.00258122/step Wall: 328.028, 0.00258122/step, 5.73605e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 124720 550.6602 1623.7924 1765.0853 103.8545 -222731.2775 19969.9896 93.0844 0.0000 30218.4094 -168406.4018 262.0697 -198624.8112 -168323.7093 263.1971 -319.7504 -283.0952 548818.6817 -24.7203 -25.0500 PRESSURE: 124760 -45.1046 -60.0459 82.0305 -154.324 155.517 -33.0119 21.6031 -41.4289 -78.7265 GPRESSURE: 124760 -24.484 -150.073 120.747 -109.514 157.491 -9.14318 -2.45563 29.1455 14.2542 PRESSAVG: 124760 -119.462 74.873 137.716 12.2322 -4.05848 -17.1055 75.9891 -1.66248 -93.1994 GPRESSAVG: 124760 -117.396 77.4427 143.911 2.0333 -7.70742 -19.6914 76.6912 -3.72989 -92.344 TIMING: 124760 CPU: 328.13, 0.00256569/step Wall: 328.13, 0.00256569/step, 2.85077e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 124760 545.7219 1630.4807 1743.7166 85.0766 -223354.4223 20548.3974 105.2918 0.0000 30329.6863 -168366.0511 263.0348 -198695.7374 -168274.9878 262.4282 10.5619 49.0871 547548.3328 -72.2400 -72.4825 PRESSURE: 124800 134.35 115.308 135.838 25.3523 -42.8307 -149.391 190.232 -198.862 -36.6081 GPRESSURE: 124800 165.209 90.477 85.968 -47.471 -10.958 -144.534 194.841 -192.614 -2.88544 PRESSAVG: 124800 76.5151 10.4173 96.4021 -80.682 47.0853 -7.87072 96.3536 -35.3764 22.6573 GPRESSAVG: 124800 74.4543 6.69216 98.8018 -81.0041 48.778 -6.45095 87.049 -31.9309 21.5016 TIMING: 124800 CPU: 328.232, 0.00255211/step Wall: 328.232, 0.00255211/step, 0 hours remaining, 207.796875 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: 124800 548.6605 1608.8056 1753.5041 93.3252 -223347.3764 20541.9015 109.1710 0.0000 30316.5864 -168375.4221 262.9212 -198692.0085 -168288.6147 262.7491 18.3037 50.4551 547816.0837 48.7526 48.2446 TCL: Setting parameter langevintemp to 267 TCL: Setting parameter langevinpistontemp to 267 TCL: Running for 600 steps PRESSURE: 124800 131.142 118.485 136.264 28.5295 -45.6626 -148.005 190.657 -197.476 -35.5554 GPRESSURE: 124800 164.737 90.2574 86.0041 -47.6905 -10.0253 -144.669 194.877 -192.749 -3.09543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124800 548.6605 1608.8056 1753.5041 93.3252 -223347.3748 20541.9016 109.1710 0.0000 30315.6699 -168376.3370 262.9132 -198692.0069 -168291.6393 262.9132 16.6414 50.5388 547816.0837 16.6414 50.5388 PRESSURE: 124840 -4.91118 117.014 114.462 103.809 -14.9912 -137.37 190.416 -165.506 -62.1136 GPRESSURE: 124840 86.7019 150.997 78.3699 67.8432 19.2832 -88.2007 200.149 -164.314 -76.6987 PRESSAVG: 124840 12.6723 -11.233 31.1796 -79.4497 -131.625 -61.7261 106.813 -95.1467 64.495 GPRESSAVG: 124840 7.71424 -2.28532 28.9743 -75.7263 -128.536 -60.6301 113.026 -97.3719 67.6431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124840 CPU: 328.341, 0.00256809/step Wall: 328.341, 0.00256809/step, 0.000399481 hours remaining, 207.796875 MB of memory in use. ENERGY: 124840 524.0484 1580.5612 1770.6544 76.2069 -223054.2295 20489.5733 113.4574 0.0000 30120.3632 -168379.3645 261.2194 -198499.7277 -168296.0453 261.8046 -27.3387 9.7621 548597.7374 -18.1526 -17.7261 PRESSURE: 124880 -27.6108 53.3203 328.824 52.8112 45.5844 118.566 337.786 18.1483 -124.321 GPRESSURE: 124880 128.012 116.178 284.72 68.3302 6.63183 119.487 294.034 57.6548 -139.776 PRESSAVG: 124880 29.0574 119.916 92.9681 127.059 -18.853 51.5655 136.663 -21.3355 -93.2254 GPRESSAVG: 124880 35.8371 112.698 94.8105 126.871 -25.9764 44.4072 133.647 -14.189 -92.5175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124880 CPU: 328.443, 0.00256076/step Wall: 328.443, 0.00256076/step, 0.000369888 hours remaining, 207.796875 MB of memory in use. ENERGY: 124880 526.4468 1592.4247 1761.0946 92.4684 -223234.0873 20465.4403 104.2920 0.0000 30335.8375 -168356.0830 263.0881 -198691.9205 -168269.3452 262.0756 -35.4490 -1.7110 549003.4020 -27.6737 -27.5522 PRESSURE: 124920 102.455 182.794 -85.2555 191.444 -25.7843 -68.1713 -103.668 -200.069 70.4144 GPRESSURE: 124920 202.354 245.119 -218.624 156.727 -37.3481 -99.2338 -84.0543 -75.6635 87.5961 PRESSAVG: 124920 19.3877 183.801 112.408 179.081 66.534 111.918 106.957 -4.39721 -36.2159 GPRESSAVG: 124920 25.5575 172.98 103.811 184.728 66.566 114.947 111.387 -15.2942 -43.0889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124920 CPU: 328.545, 0.0025523/step Wall: 328.545, 0.0025523/step, 0.000340307 hours remaining, 207.796875 MB of memory in use. ENERGY: 124920 541.3624 1578.7189 1755.1124 85.8906 -223397.7584 20726.6109 103.5379 0.0000 30231.3380 -168375.1873 262.1818 -198606.5253 -168295.2421 262.4847 49.0285 84.2006 549094.7399 16.5686 16.3449 PRESSURE: 124960 -76.3368 54.5305 153.047 35.2254 -5.19861 -29.6222 -3.08326 -112.37 -138.155 GPRESSURE: 124960 -58.2676 -3.83682 173.313 11.3867 61.5918 39.668 -55.387 -79.0522 -111.781 PRESSAVG: 124960 26.292 73.6122 4.2948 69.1317 29.3191 32.8 -84.2684 -85.1145 -82.1278 GPRESSAVG: 124960 16.1388 85.1945 3.9331 57.7822 34.5647 37.6992 -77.1251 -85.8194 -77.1416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124960 CPU: 328.648, 0.00256603/step Wall: 328.648, 0.00256603/step, 0.000313626 hours remaining, 207.796875 MB of memory in use. ENERGY: 124960 542.8352 1634.3700 1734.6037 98.6510 -223238.1689 20431.4078 98.4370 0.0000 30321.1735 -168376.6908 262.9609 -198697.8642 -168293.3110 262.0710 -73.2301 -36.1523 549524.0769 -8.8389 -8.8127 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 125000 -170.431 77.0042 116.882 -10.9751 -88.3073 117.064 -24.4307 97.1838 -193.681 GPRESSURE: 125000 -201.517 72.8734 125.085 -8.54049 -25.856 116.343 -58.3667 151.349 -129.204 PRESSAVG: 125000 -23.2957 50.5947 162.833 4.73595 89.2343 -66.5132 -3.45733 -104.617 -88.3523 GPRESSAVG: 125000 -20.4049 54.782 166.314 7.57727 84.2779 -62.1574 -24.505 -103.561 -88.1192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125000 CPU: 328.764, 0.00291151/step Wall: 328.764, 0.0029115/step, 0.0003235 hours remaining, 207.796875 MB of memory in use. ENERGY: 125000 534.1581 1608.9635 1780.0806 94.1250 -223206.2936 20273.8472 103.2888 0.0000 30434.2647 -168377.5657 263.9417 -198811.8304 -168289.6276 263.2450 -150.8065 -118.8588 549213.3146 -7.4712 -8.0821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125040 10.4172 -31.901 162.258 -131.863 94.1253 -75.5667 147.571 -72.976 171.296 GPRESSURE: 125040 57.7984 -17.4165 183.156 -91.4683 99.1587 -8.51819 174.334 -36.995 225.865 PRESSAVG: 125040 2.92445 23.706 76.4275 -81.1562 37.7661 42.1947 -3.19839 36.1173 38.3331 GPRESSAVG: 125040 9.90169 18.8771 73.5206 -80.4095 38.9715 32.8077 11.0506 47.4671 32.6838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125040 CPU: 328.874, 0.00272984/step Wall: 328.874, 0.00272984/step, 0.000272984 hours remaining, 207.796875 MB of memory in use. ENERGY: 125040 514.6367 1592.8023 1751.5627 83.8857 -223290.5617 20560.6172 102.9283 0.0000 30301.8196 -168382.3091 262.7931 -198684.1287 -168301.3134 262.6922 91.9462 127.6072 548295.2882 26.3412 27.1856 PRESSURE: 125080 -380.579 112.953 91.9104 7.13332 -62.9513 31.2736 158.72 18.9074 -202.801 GPRESSURE: 125080 -341.986 129.794 107.612 20.4027 -15.9253 91.7279 166.434 12.2201 -189.024 PRESSAVG: 125080 -139.304 87.1463 38.2995 -13.7313 116.989 0.623192 69.1411 -15.1453 51.1842 GPRESSAVG: 125080 -142.991 87.5886 44.9283 -16.7136 115.939 -2.07907 67.0497 -25.7549 55.048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125080 CPU: 328.977, 0.00257702/step Wall: 328.977, 0.00257702/step, 0.000229068 hours remaining, 207.796875 MB of memory in use. ENERGY: 125080 523.9916 1632.1529 1761.5678 88.9001 -223118.1093 20124.9829 103.3209 0.0000 30496.8682 -168386.3248 264.4847 -198883.1930 -168304.8962 263.7278 -215.4438 -182.3119 548894.3137 9.6233 9.3319 PRESSURE: 125120 -221.608 27.9565 -21.5297 -83.6729 15.5819 12.2722 53.5341 68.0457 81.8807 GPRESSURE: 125120 -190.055 69.6507 -39.9147 -40.6302 11.1451 37.3751 50.7274 42.9534 152.693 PRESSAVG: 125120 -83.4737 15.6815 90.8603 -86.515 -16.2389 15.8605 171.306 51.0689 5.19794 GPRESSAVG: 125120 -82.4779 15.4004 97.9125 -81.3749 -13.2483 19.3494 175.522 45.8559 0.650255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125120 CPU: 329.08, 0.0025818/step Wall: 329.08, 0.0025818/step, 0.000200807 hours remaining, 207.796875 MB of memory in use. ENERGY: 125120 540.5564 1605.1541 1748.0220 95.8979 -223133.8561 20508.9493 99.4617 0.0000 30243.2808 -168292.5339 262.2854 -198535.8146 -168206.4235 262.6496 -41.3818 -8.7389 547783.0530 -31.5049 -31.6920 PRESSURE: 125160 244.262 45.3545 139.211 -67.9792 -64.5548 -9.8069 194.651 -21.772 238.187 GPRESSURE: 125160 272.471 58.256 193.373 -84.5232 14.4161 -32.9657 87.9443 36.2307 236.54 PRESSAVG: 125160 -64.5878 -97.3066 -33.9389 -214.686 10.7879 -27.8974 22.4714 0.267095 46.4591 GPRESSAVG: 125160 -70.4905 -103.572 -38.7273 -211.424 11.1448 -36.0793 14.9107 6.92595 51.443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125160 CPU: 329.183, 0.0025674/step Wall: 329.183, 0.0025674/step, 0.00017116 hours remaining, 207.796875 MB of memory in use. ENERGY: 125160 507.9246 1638.2559 1755.8246 89.3586 -223447.1302 20633.6003 109.6244 0.0000 30451.4998 -168261.0419 264.0912 -198712.5417 -168172.8020 262.9159 139.2981 174.4757 547125.6337 -2.4469 -2.6343 PRESSURE: 125200 132.65 -36.4755 97.9689 -85.9884 236.106 197.109 178.881 139.975 97.7355 GPRESSURE: 125200 164.179 -34.1092 114.375 -129.615 220.233 253.052 179.722 66.7929 170.985 PRESSAVG: 125200 -17.938 -18.517 42.1038 -100.127 41.6167 58.6701 114.179 11.5242 48.0623 GPRESSAVG: 125200 -15.3926 -8.22036 33.5714 -110.008 40.5664 68.4371 116.501 12.3974 45.9813 TIMING: 125200 CPU: 329.285, 0.00256424/step Wall: 329.285, 0.00256424/step, 0.000142458 hours remaining, 207.796875 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: 125200 528.2232 1602.0147 1749.2248 93.2463 -223352.9627 20585.0585 106.1796 0.0000 30424.9734 -168264.0422 263.8611 -198689.0156 -168179.1570 262.8426 155.4972 185.1323 546933.9406 23.9137 23.7184 PRESSURE: 125240 35.7294 23.1414 83.6213 75.0588 -6.62916 91.1086 158.715 95.8664 -263.881 GPRESSURE: 125240 52.2937 34.3552 118.386 80.8717 49.499 123.307 52.1478 21.7664 -246.727 PRESSAVG: 125240 26.8318 -34.5688 78.4018 -39.3289 -7.39858 30.8341 161.775 4.23663 30.5002 GPRESSAVG: 125240 29.3413 -30.5941 87.7608 -41.6495 -8.80071 32.0575 157.343 6.0043 29.4465 TIMING: 125240 CPU: 329.388, 0.00256802/step Wall: 329.388, 0.00256802/step, 0.000114134 hours remaining, 207.796875 MB of memory in use. ENERGY: 125240 537.7195 1599.5372 1763.5282 83.4262 -222984.6752 20386.4943 102.0798 0.0000 30253.4234 -168258.4667 262.3734 -198511.8900 -168174.5968 262.8476 -78.2602 -48.3115 547416.6199 16.6445 16.6623 PRESSURE: 125280 -228.327 -167.423 -35.9144 -38.396 -39.0772 -104.453 4.15604 -48.3203 -461.822 GPRESSURE: 125280 -200.235 -186.432 -40.1942 -65.8079 -0.756925 -47.0667 46.928 -35.9438 -419.493 PRESSAVG: 125280 29.8519 -95.679 34.6438 -2.3104 183.798 35.711 88.7045 71.1907 -197.713 GPRESSAVG: 125280 26.9625 -97.5515 37.5229 -0.650917 185.809 43.7786 102.585 63.2485 -195.914 TIMING: 125280 CPU: 329.49, 0.00256208/step Wall: 329.49, 0.00256208/step, 8.54026e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 125280 574.9724 1633.9851 1727.3660 75.7500 -222898.4724 20141.4409 97.8885 0.0000 30508.8451 -168138.2244 264.5885 -198647.0694 -168048.4369 263.4475 -243.0753 -206.8283 547295.9112 5.3123 5.6190 PRESSURE: 125320 156.426 13.2969 146.481 130.475 -33.0999 -76.3908 197.797 -35.2065 -31.4926 GPRESSURE: 125320 160.228 -17.6919 143.355 101.278 -5.89404 -90.9592 158.514 26.9858 34.5542 PRESSAVG: 125320 103.442 -25.3585 -61.76 110.379 17.4111 -53.1711 -21.6308 -0.422679 -101.116 GPRESSAVG: 125320 102.612 -30.2593 -75.1601 116.311 18.0947 -63.922 -28.7103 -2.74365 -99.8923 TIMING: 125320 CPU: 329.593, 0.00257477/step Wall: 329.593, 0.00257477/step, 5.7217e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 125320 559.6072 1627.0305 1767.1623 87.6758 -223222.4821 20509.5338 93.7867 0.0000 30474.9964 -168102.6894 264.2950 -198577.6859 -168020.7228 263.3943 30.6112 62.9626 546497.1324 6.5790 6.9381 PRESSURE: 125360 155.702 -31.2855 -111.644 110.955 -57.8358 12.9947 -48.5389 41.7857 -45.1181 GPRESSURE: 125360 191.877 -35.5109 -129.386 128.152 -24.8306 -14.4136 9.97582 75.0588 -12.0424 PRESSAVG: 125360 71.2861 -76.7914 -83.8104 66.082 -44.211 -21.3273 -15.3239 8.6171 31.7688 GPRESSAVG: 125360 68.5684 -78.7157 -73.2041 65.2302 -40.8394 -16.1645 -17.2512 7.4803 31.7945 TIMING: 125360 CPU: 329.697, 0.00257804/step Wall: 329.697, 0.00257804/step, 2.86449e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 125360 548.9614 1572.7046 1768.0049 77.8620 -223073.0890 20451.1680 97.2768 0.0000 30438.1880 -168118.9234 263.9758 -198557.1114 -168031.6453 263.6083 17.5828 51.6679 546373.4980 19.6147 19.8412 PRESSURE: 125400 -100.788 -128.304 -8.53034 -32.503 -271.793 -203.439 38.1703 -151.884 -254.351 GPRESSURE: 125400 -69.9876 -177.014 20.6016 -69.2667 -196.363 -200.288 -1.33098 -185.775 -258.382 PRESSAVG: 125400 138.055 21.4182 -27.3316 151.813 -151.048 -148.802 24.4377 -100.909 -42.2468 GPRESSAVG: 125400 141.88 23.4434 -23.0235 140.876 -156.542 -145.459 16.3014 -92.7083 -40.9572 TIMING: 125400 CPU: 329.8, 0.0025755/step Wall: 329.8, 0.0025755/step, 0 hours remaining, 207.796875 MB of memory in use. ENERGY: 125400 557.8270 1608.9235 1769.1983 82.6285 -222440.7546 19925.9671 100.4995 0.0000 30321.8838 -168073.8269 262.9671 -198395.7106 -167983.6803 263.3032 -208.9775 -174.9109 547051.0256 -18.4133 -18.5397 TCL: Setting parameter langevintemp to 268 TCL: Setting parameter langevinpistontemp to 268 TCL: Running for 600 steps PRESSURE: 125400 -101.573 -128.429 -8.21753 -32.6285 -272.291 -201.436 38.483 -149.882 -254.371 GPRESSURE: 125400 -69.114 -176.856 20.8252 -69.1087 -196.558 -200.276 -1.10754 -185.763 -258.249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 125400 557.8270 1608.9235 1769.1983 82.6285 -222440.7550 19925.9670 100.4995 0.0000 30320.9882 -168074.7228 262.9593 -198395.7111 -167990.4902 262.9593 -209.4117 -174.6404 547051.0256 -209.4117 -174.6404 PRESSURE: 125440 190.96 -198.024 -56.239 -202.216 -23.5142 97.2249 -78.9232 146.255 253.735 GPRESSURE: 125440 256.489 -105.291 -45.4234 -255.348 -14.6329 111.362 -58.304 176.541 283.269 PRESSAVG: 125440 58.4655 -124.223 -84.8293 -72.2493 -104.958 -41.4969 -64.6484 10.9487 86.9307 GPRESSAVG: 125440 61.4867 -118.011 -85.4292 -60.4851 -106.987 -42.123 -58.8232 9.61501 84.9193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125440 CPU: 329.909, 0.00258259/step Wall: 329.909, 0.00258259/step, 0.000401737 hours remaining, 207.796875 MB of memory in use. ENERGY: 125440 540.9088 1598.5108 1749.7947 84.7677 -222922.6286 20436.8241 98.7458 0.0000 30385.3689 -168027.7079 263.5177 -198413.0768 -167942.0338 262.3743 140.3934 175.0417 546431.8328 13.4794 13.1397 PRESSURE: 125480 -13.8648 92.6876 37.9456 -41.7872 171.823 -51.5136 4.58921 -5.49416 -53.1798 GPRESSURE: 125480 51.6312 29.4131 -53.114 -63.2041 197.124 -108.944 48.9847 1.16274 -43.8102 PRESSAVG: 125480 -15.2836 39.7423 -13.0234 -30.6827 42.0468 5.83223 -40.3363 52.8863 -16.8224 GPRESSAVG: 125480 -17.9093 34.8376 -11.956 -33.1159 42.78 -4.72322 -40.3705 56.691 -14.5814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125480 CPU: 330.012, 0.00257916/step Wall: 330.012, 0.00257916/step, 0.000372546 hours remaining, 207.796875 MB of memory in use. ENERGY: 125480 505.7700 1611.4411 1773.2980 96.1271 -222933.7330 20559.1209 104.0960 0.0000 30346.4814 -167937.3985 263.1804 -198283.8799 -167852.7268 263.4050 34.9260 68.3148 547389.0139 3.3136 3.4297 PRESSURE: 125520 -183.393 12.4282 84.835 -180.869 36.7462 22.98 55.6197 48.858 181.752 GPRESSURE: 125520 -124.555 -9.73157 45.0848 -263.453 70.7982 61.1403 16.9988 25.3254 185.503 PRESSAVG: 125520 11.9428 -1.76121 -62.6228 -171.014 60.4542 -70.177 -96.5194 -31.5695 -15.3486 GPRESSAVG: 125520 14.7806 -4.78692 -73.0562 -171.134 57.0936 -68.5091 -91.1502 -33.2603 -15.0932 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125520 CPU: 330.115, 0.00257071/step Wall: 330.115, 0.00257071/step, 0.000342761 hours remaining, 207.796875 MB of memory in use. ENERGY: 125520 536.6069 1654.7955 1769.1798 78.4003 -222753.6187 20335.9590 101.3468 0.0000 30398.6376 -167878.6927 263.6327 -198277.3303 -167795.3967 264.4341 11.7020 43.9155 547424.2537 19.0161 18.9270 PRESSURE: 125560 -325.067 94.6862 -23.51 -78.4877 -41.3191 51.8112 -71.4274 29.8147 63.026 GPRESSURE: 125560 -225.69 66.2195 -1.205 -109.615 -24.7839 -23.0642 -98.7928 10.3259 40.4218 PRESSAVG: 125560 -59.235 65.8811 73.7745 -129.418 33.4128 -44.1945 28.0291 -44.862 -11.551 GPRESSAVG: 125560 -56.5525 68.5846 71.923 -129.449 32.9286 -34.4183 26.4459 -45.4875 -14.5004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125560 CPU: 330.218, 0.00257371/step Wall: 330.218, 0.00257371/step, 0.000314565 hours remaining, 207.796875 MB of memory in use. ENERGY: 125560 540.4976 1622.6053 1765.1415 95.9443 -222519.6610 20052.3942 101.9880 0.0000 30429.6672 -167911.4229 263.9019 -198341.0902 -167827.4637 264.1449 -101.1200 -70.0172 547658.3293 -12.4577 -12.7081 PRESSURE: 125600 282.746 -195.499 -26.2997 -274.523 244.572 113.636 7.22007 103.814 28.3743 GPRESSURE: 125600 307.178 -171.561 44.3593 -279.775 279.645 95.296 -6.53889 88.7193 69.9881 PRESSAVG: 125600 -49.4536 -6.16061 5.58227 -118.336 4.40481 18.6445 -4.84928 2.62057 24.6731 GPRESSAVG: 125600 -54.7827 -3.21716 8.06083 -118.36 9.79676 11.9656 2.80568 -0.0211138 26.3961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125600 CPU: 330.32, 0.00256779/step Wall: 330.32, 0.0025678/step, 0.000285311 hours remaining, 207.796875 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: 125600 535.4513 1599.8323 1745.1095 89.6635 -222917.1302 20559.3497 99.0790 0.0000 30448.8352 -167839.8097 264.0681 -198288.6449 -167752.7188 263.4780 185.2306 218.9368 546532.7995 -6.7919 -6.1966 PRESSURE: 125640 198.294 -53.5561 -149.435 -128.331 -3.15742 -135.929 -55.7208 -126.483 193.691 GPRESSURE: 125640 236.989 -28.5981 -157.321 -170.745 76.3052 -115.945 9.45856 -172.947 184.467 PRESSAVG: 125640 100.745 -45.1824 -98.179 -112.813 82.6113 14.9902 -28.2647 19.3864 -96.6304 GPRESSAVG: 125640 99.0258 -49.7164 -94.5875 -116.537 86.1342 18.199 -37.5526 19.3195 -98.4107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125640 CPU: 330.423, 0.00256879/step Wall: 330.423, 0.00256879/step, 0.000256879 hours remaining, 207.796875 MB of memory in use. ENERGY: 125640 518.6063 1649.3339 1754.2002 98.6809 -223014.2636 20500.8269 93.0871 0.0000 30563.3532 -167836.1751 265.0612 -198399.5283 -167754.1647 264.3192 129.6091 165.9204 546607.7117 28.9085 28.9164 PRESSURE: 125680 123.601 214.988 139.258 96.6429 27.1293 -105.246 229.637 -110.162 -100.587 GPRESSURE: 125680 148.27 205.063 120.82 125.404 28.0139 -34.3093 290.678 -128.569 -24.4016 PRESSAVG: 125680 61.9658 32.725 -3.40685 -57.3049 -25.5002 -0.363111 93.8984 -4.71029 -96.4642 GPRESSAVG: 125680 64.0607 31.5149 -3.92975 -51.0018 -31.2703 1.00255 90.3233 -2.83843 -92.7932 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125680 CPU: 330.526, 0.00257523/step Wall: 330.526, 0.00257523/step, 0.00022891 hours remaining, 207.796875 MB of memory in use. ENERGY: 125680 560.4587 1695.4890 1745.0558 90.6986 -222868.1164 20352.7840 100.9627 0.0000 30496.1962 -167826.4714 264.4788 -198322.6676 -167739.6462 263.8036 16.7144 50.6273 546709.8256 -19.9995 -20.0009 PRESSURE: 125720 -67.2346 -7.2245 19.1718 -114.602 -240.236 -69.8044 25.879 -60.5459 -192.78 GPRESSURE: 125720 -17.5973 -33.7291 -25.1901 -46.9618 -183.906 -31.1557 22.097 -35.1399 -182.812 PRESSAVG: 125720 -4.73625 100.976 92.3589 -32.2312 -30.2984 -26.7238 149.165 -25.9784 -9.86428 GPRESSAVG: 125720 -10.4574 93.7345 93.0711 -30.6805 -25.0719 -33.5459 152.633 -14.6594 -10.5796 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125720 CPU: 330.629, 0.00257068/step Wall: 330.629, 0.00257068/step, 0.000199942 hours remaining, 207.796875 MB of memory in use. ENERGY: 125720 545.9632 1599.7341 1791.5509 93.5295 -222289.5125 19993.7643 103.6634 0.0000 30366.6851 -167794.6220 263.3556 -198161.3071 -167709.2910 263.5625 -166.7502 -128.1049 547765.7514 -14.9663 -15.3696 PRESSURE: 125760 54.236 -48.9947 30.1487 -30.3592 -425.442 50.4784 -19.9947 101.642 57.7306 GPRESSURE: 125760 -15.7354 34.8776 -51.1753 33.8521 -326.177 12.9207 -16.7721 147.213 128.631 PRESSAVG: 125760 -92.7529 55.7577 -12.1836 12.4406 -84.2794 20.272 -45.871 49.3679 87.5351 GPRESSAVG: 125760 -93.7591 63.4983 -11.679 12.3633 -81.7049 19.672 -40.0231 38.8445 86.2473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125760 CPU: 330.731, 0.00256273/step Wall: 330.731, 0.00256273/step, 0.000170849 hours remaining, 207.796875 MB of memory in use. ENERGY: 125760 540.5235 1658.5010 1756.1357 90.3192 -222702.0769 20139.7844 96.5045 0.0000 30627.2907 -167793.0180 265.6157 -198420.3087 -167707.1551 263.7279 -104.4917 -71.0938 547050.6872 -29.8324 -29.7389 PRESSURE: 125800 -100.041 61.5349 240.923 35.4392 -343.662 -87.126 104.984 -26.3583 -177.769 GPRESSURE: 125800 -45.4075 -25.2029 255.699 9.99721 -348.054 25.3129 105.643 18.4774 -127.805 PRESSAVG: 125800 98.8379 27.0494 105.473 35.0205 -101.751 -15.9644 19.8593 40.3423 47.9742 GPRESSAVG: 125800 103.688 25.3214 95.3357 40.4473 -109.37 -13.5459 26.5414 38.3392 49.7268 TIMING: 125800 CPU: 330.834, 0.00255953/step Wall: 330.834, 0.00255953/step, 0.000142196 hours remaining, 207.796875 MB of memory in use. ENERGY: 125800 554.8922 1602.3459 1751.7462 99.8233 -222695.7531 20158.3233 96.2781 0.0000 30615.5040 -167816.8401 265.5135 -198432.3440 -167735.0789 264.6704 -207.1573 -173.7557 547670.7880 15.0205 14.6817 PRESSURE: 125840 120.078 6.33193 32.2988 -85.167 -189.465 247.453 -180.351 311.21 -190.04 GPRESSURE: 125840 122.893 6.8896 129.962 -47.4407 -185.676 277.265 -304.995 311.246 -86.8223 PRESSAVG: 125840 -5.11833 39.5474 86.1809 -20.5284 -25.9322 -2.63313 -97.8607 68.188 -54.7986 GPRESSAVG: 125840 -4.41553 34.838 90.8469 -22.2374 -29.1417 -4.72065 -110.985 69.3021 -51.7323 TIMING: 125840 CPU: 330.936, 0.0025549/step Wall: 330.936, 0.0025549/step, 0.000113551 hours remaining, 207.796875 MB of memory in use. ENERGY: 125840 527.0270 1632.0467 1760.1998 80.6302 -222646.8954 20262.5053 102.2049 0.0000 30551.7145 -167730.5669 264.9603 -198282.2814 -167640.8560 264.4295 -86.4754 -49.8686 547678.5472 -28.6164 -28.4298 PRESSURE: 125880 133.838 -62.8911 87.5467 -152.569 166.2 168.602 -52.5853 155.63 103.154 GPRESSURE: 125880 196.664 -19.5706 103.358 -201.427 190.75 140.932 -34.0416 170.184 132.326 PRESSAVG: 125880 108.278 -34.7271 37.916 -132.594 -10.6002 164.342 -146.106 186.959 -149.935 GPRESSAVG: 125880 108.623 -28.8718 44.4944 -133.656 -6.36752 163.45 -147.478 186.782 -153.534 TIMING: 125880 CPU: 331.038, 0.00255098/step Wall: 331.038, 0.00255098/step, 8.50326e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 125880 542.2994 1654.5953 1750.9572 90.1279 -222854.8600 20493.7754 107.5203 0.0000 30497.1046 -167718.4799 264.4867 -198215.5844 -167632.1458 263.6937 134.3975 173.2468 547449.9574 -17.4189 -17.0929 PRESSURE: 125920 203.934 14.1651 -71.4382 9.46932 -5.89979 -37.4317 -162.974 -100.258 104.835 GPRESSURE: 125920 253.152 -26.9402 -81.1136 -4.26009 -10.4041 -25.1327 -84.2133 -134.862 172.25 PRESSAVG: 125920 144.77 1.20293 34.6914 -43.8599 -54.4334 34.1311 -74.1202 2.5573 -60.0124 GPRESSAVG: 125920 141.175 1.78699 32.4349 -44.8899 -56.7674 37.8989 -69.6037 4.79429 -53.1536 TIMING: 125920 CPU: 331.141, 0.00257287/step Wall: 331.141, 0.00257287/step, 5.7175e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 125920 549.5055 1618.0943 1749.4243 82.1456 -222971.5036 20624.7753 109.2983 0.0000 30487.0123 -167751.2482 264.3992 -198238.2604 -167666.5576 264.1960 100.9565 138.3327 547034.8194 10.1081 10.4179 PRESSURE: 125960 85.4175 -100.204 -38.4158 -15.4052 -23.0223 188.918 -4.04109 138.448 -229.039 GPRESSURE: 125960 161.834 -96.8838 -20.0137 76.2929 -14.0286 223.8 67.819 103.004 -206.739 PRESSAVG: 125960 34.3787 -33.0089 -29.5619 14.3849 -18.5449 108.032 -58.7766 43.9204 106.548 GPRESSAVG: 125960 35.0317 -34.9563 -34.7429 21.7899 -12.177 104.66 -54.1281 42.1093 97.1929 TIMING: 125960 CPU: 331.243, 0.00255958/step Wall: 331.243, 0.00255958/step, 2.84398e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 125960 549.2173 1646.6899 1743.7317 87.3462 -222732.2325 20245.7809 101.8311 0.0000 30573.4340 -167784.2014 265.1487 -198357.6354 -167705.1476 264.9091 -55.5481 -19.6445 546581.8424 40.7941 40.0159 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES PRESSURE: 126000 159.494 -17.6348 59.5328 115.563 -129 177.626 184.69 151.224 122.13 GPRESSURE: 126000 191.524 -64.1321 130.252 198.793 -98.4589 227.829 122.316 125.398 160.826 PRESSAVG: 126000 60.1543 -5.45171 49.7467 99.0623 7.28831 117.608 129.104 82.2845 -31.6091 GPRESSAVG: 126000 63.2413 -0.686236 56.5532 87.0178 4.51626 124.371 120.721 76.741 -30.3426 TIMING: 126000 CPU: 331.372, 0.00321423/step Wall: 331.372, 0.00321423/step, 0 hours remaining, 207.796875 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: 126000 516.5922 1625.4992 1748.9879 82.0512 -222805.6952 20458.0914 104.7374 0.0000 30447.6118 -167822.1242 264.0575 -198269.7359 -167730.4661 264.6642 50.8750 84.6302 547081.4620 11.9445 12.4717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 269 TCL: Setting parameter langevinpistontemp to 269 TCL: Running for 600 steps PRESSURE: 126000 156.687 -17.1641 60.6096 116.034 -128.641 178.353 185.767 151.95 124.652 GPRESSURE: 126000 191.775 -63.8939 129.772 199.031 -98.602 228.409 121.837 125.978 162.106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126000 516.5922 1625.4992 1748.9879 82.0512 -222805.6961 20458.0913 104.7374 0.0000 30446.6903 -167823.0465 264.0495 -198269.7368 -167738.9091 264.0495 50.8993 85.0930 547081.4620 50.8993 85.0930 PRESSURE: 126040 174.545 66.0078 -47.1805 240.536 106.851 20.857 110.88 38.3109 -12.0871 GPRESSURE: 126040 185.39 23.7713 -5.87262 343.285 203.061 33.3432 118.158 93.8307 -14.0522 PRESSAVG: 126040 61.4044 -51.283 -32.4035 126.982 20.6475 13.4254 122.18 1.26593 -8.02635 GPRESSAVG: 126040 64.2727 -49.667 -39.296 127.611 16.2607 4.54559 123.756 -0.0747708 -3.986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126040 CPU: 331.487, 0.0025729/step Wall: 331.487, 0.0025729/step, 0.000400229 hours remaining, 207.796875 MB of memory in use. ENERGY: 126040 537.2650 1645.7344 1761.8998 97.5588 -222968.5257 20524.3692 107.7603 0.0000 30496.0169 -167797.9214 264.4773 -198293.9383 -167715.7795 264.5994 89.7697 124.7997 547158.6128 24.6752 25.5158 PRESSURE: 126080 -44.6174 -116.333 27.4132 44.4078 -64.1725 -20.2435 92.291 43.3475 -170.132 GPRESSURE: 126080 -26.9373 -91.1246 -0.377992 21.5812 34.7023 -17.7652 116.472 109.151 -188.333 PRESSAVG: 126080 104.289 12.6231 38.736 168.804 123.183 -12.3837 134.395 39.7338 -205.351 GPRESSAVG: 126080 101.547 5.95357 31.7377 169.23 123.695 -12.6374 141.46 40.6727 -204.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126080 CPU: 331.59, 0.00256497/step Wall: 331.59, 0.00256497/step, 0.000370495 hours remaining, 207.796875 MB of memory in use. ENERGY: 126080 558.4145 1637.7325 1741.9727 97.1142 -222502.6977 20197.9104 102.7432 0.0000 30436.7275 -167730.0827 263.9631 -198166.8102 -167643.3605 264.9776 -92.9739 -60.1894 547600.1063 7.3736 6.9940 PRESSURE: 126120 39.291 -203.732 -23.8568 -97.1844 -65.2951 33.1333 12.3555 106.814 -17.0796 GPRESSURE: 126120 66.8101 -148.93 48.5381 -60.7806 -16.51 -9.38516 -41.4924 168.709 17.2356 PRESSAVG: 126120 -31.972 -118.006 -101.792 25.8964 -1.21345 -24.5769 -45.8719 42.5378 8.88223 GPRESSAVG: 126120 -34.4368 -120.541 -84.8439 32.4783 4.89128 -24.0907 -63.8875 46.6435 6.2553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126120 CPU: 331.693, 0.0025627/step Wall: 331.693, 0.0025627/step, 0.000341694 hours remaining, 207.796875 MB of memory in use. ENERGY: 126120 551.5026 1651.6762 1748.8838 99.1938 -222693.5824 20366.6073 99.3154 0.0000 30479.5050 -167696.8982 264.3341 -198176.4033 -167620.1420 264.7266 -14.3612 22.5119 547798.3244 -8.1011 -7.7634 PRESSURE: 126160 118.114 -112.081 198.659 -115.866 63.5766 -56.7823 209.722 -14.0918 -157.251 GPRESSURE: 126160 149.267 -96.3408 199.682 -143.331 103.752 8.6894 204.823 10.1542 -122.108 PRESSAVG: 126160 160.381 -145.11 18.2406 -90.5586 54.5239 51.3468 53.5109 111.789 -123.231 GPRESSAVG: 126160 165.843 -143.532 3.12711 -103.911 52.0536 59.1347 76.2632 116.202 -126.022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126160 CPU: 331.795, 0.00256717/step Wall: 331.795, 0.00256717/step, 0.000313765 hours remaining, 207.796875 MB of memory in use. ENERGY: 126160 541.5529 1642.8533 1730.6284 103.1802 -222405.7145 20179.6817 100.0324 0.0000 30495.7566 -167612.0290 264.4750 -198107.7855 -167523.7590 264.4763 8.1466 43.6369 548334.6907 30.5580 30.6248 PRESSURE: 126200 -90.8761 -113.395 152.975 -238.06 113.772 20.7879 112.608 -8.91174 208.19 GPRESSURE: 126200 -23.4897 -114.193 144.41 -179.614 105.815 -63.278 119.48 66.5966 243.801 PRESSAVG: 126200 -7.62235 -105.576 47.0591 -175.478 -0.777388 -70.156 21.2489 -61.1782 38.6639 GPRESSAVG: 126200 -15.4709 -104.34 54.3363 -166.655 -5.32877 -70.6088 10.1864 -71.3183 50.4343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126200 CPU: 331.898, 0.00256554/step Wall: 331.898, 0.00256555/step, 0.000285061 hours remaining, 207.796875 MB of memory in use. ENERGY: 126200 545.4103 1574.8465 1744.7988 95.9697 -222832.8223 20670.6018 104.6252 0.0000 30581.3541 -167515.2159 265.2174 -198096.5700 -167434.5744 264.2547 77.0287 108.7089 548376.2155 10.0881 9.8782 PRESSURE: 126240 33.7652 -26.5791 -0.855544 -138.608 148.823 129.051 -5.23417 60.5793 98.4634 GPRESSURE: 126240 33.4172 -54.0503 50.9525 -198.137 187.987 107.381 -9.8759 130.938 167.75 PRESSAVG: 126240 -13.7891 16.1147 109.088 -108.408 64.394 162.695 97.93 106.49 32.3866 GPRESSAVG: 126240 -8.02385 16.7551 113.471 -116.839 68.589 161.174 94.9827 108.313 22.2009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126240 CPU: 332.001, 0.00256513/step Wall: 332.001, 0.00256513/step, 0.000256513 hours remaining, 207.796875 MB of memory in use. ENERGY: 126240 497.1260 1661.3402 1747.8274 100.2897 -222612.1266 20378.8598 108.5824 0.0000 30644.4695 -167473.6315 265.7647 -198118.1010 -167392.5908 264.5288 93.6839 129.7181 548759.9637 27.6638 27.5887 PRESSURE: 126280 -104.188 105.578 302.638 24.7592 -17.2432 22.1862 335.039 -38.1065 -40.3073 GPRESSURE: 126280 -89.7141 111.059 361.442 76.5304 -9.4657 -39.7277 302.464 32.2373 47.9055 PRESSAVG: 126280 -38.6948 22.9512 159.626 -79.0611 38.4403 123.644 162.548 62.1017 23.9144 GPRESSAVG: 126280 -38.9905 17.3507 161.564 -71.3699 37.2534 126.332 162.388 61.3245 25.8356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126280 CPU: 332.103, 0.00256749/step Wall: 332.103, 0.00256749/step, 0.000228221 hours remaining, 207.796875 MB of memory in use. ENERGY: 126280 539.6081 1641.1615 1752.0125 91.6213 -222340.3208 20192.3615 117.6741 0.0000 30692.3942 -167313.4876 266.1804 -198005.8818 -167230.5549 265.4149 -53.9129 -17.0915 549697.8518 7.8866 8.0328 PRESSURE: 126320 129.095 8.51931 -91.0342 23.2087 97.4998 117.984 -34.0533 63.1228 0.983461 GPRESSURE: 126320 195.504 36.621 -1.58914 32.0893 79.4594 48.0984 -79.2344 93.6304 57.7427 PRESSAVG: 126320 7.44082 7.5155 52.186 -20.7225 30.7726 80.1259 111.617 23.7537 10.6078 GPRESSAVG: 126320 5.97249 5.64759 46.8792 -19.5792 32.2699 77.6534 120.503 27.1126 10.8019 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126320 CPU: 332.206, 0.00257675/step Wall: 332.206, 0.00257675/step, 0.000200414 hours remaining, 207.796875 MB of memory in use. ENERGY: 126320 513.6647 1643.5462 1735.3325 105.7495 -222273.6224 20107.7293 104.5580 0.0000 30690.9655 -167372.0768 266.1680 -198063.0423 -167284.8849 265.3412 75.8595 110.9021 549531.8779 16.2737 16.3481 PRESSURE: 126360 -93.2568 27.0924 65.068 80.1339 -175.509 243.763 139.969 220.088 -188.504 GPRESSURE: 126360 -87.5456 35.9844 115.219 148.811 -127.384 192.205 101.117 194.933 -149.383 PRESSAVG: 126360 7.47217 16.1117 0.399757 52.4317 22.5535 134.341 63.7612 92.5696 -83.9055 GPRESSAVG: 126360 6.80491 27.7269 1.29789 49.4103 20.3783 122.324 61.9024 98.3014 -80.8392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126360 CPU: 332.31, 0.00258969/step Wall: 332.31, 0.00258969/step, 0.000172646 hours remaining, 207.796875 MB of memory in use. ENERGY: 126360 551.8229 1599.7628 1759.5399 95.9623 -222057.3626 19926.1864 107.2133 0.0000 30631.4960 -167385.3790 265.6522 -198016.8750 -167302.9208 265.5100 -152.4231 -121.4374 549733.5101 -17.9600 -17.8853 PRESSURE: 126400 252.999 41.1939 18.4263 71.6356 -142.397 39.1102 45.1915 55.1115 103.6 GPRESSURE: 126400 286.916 -20.9363 7.13188 137.012 -143.786 97.9063 13.4505 43.9576 179.901 PRESSAVG: 126400 126.079 8.43107 9.43717 66.8365 -66.2884 121.683 61.4984 113.219 -14.7119 GPRESSAVG: 126400 127.277 0.472816 19.9399 74.8149 -69.7976 128.557 53.5467 108.583 -12.5369 TIMING: 126400 CPU: 332.413, 0.00256865/step Wall: 332.413, 0.00256865/step, 0.000142703 hours remaining, 207.796875 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: 126400 548.2828 1594.2545 1770.4286 93.0599 -222642.8657 20561.0678 109.0946 0.0000 30564.3946 -167402.2830 265.0703 -197966.6775 -167321.3353 265.8858 71.4005 107.6771 548342.7640 15.0262 14.9808 PRESSURE: 126440 221.435 -117.812 -169.064 -139.66 -184.89 35.0801 -187.23 99.8767 41.3817 GPRESSURE: 126440 264.695 -101.46 -199.591 -101.318 -104.277 55.145 -155.723 74.1894 35.259 PRESSAVG: 126440 129.591 29.4 -68.1343 17.1093 -6.91427 -19.2149 -65.414 20.9366 -49.3261 GPRESSAVG: 126440 130.416 27.9802 -77.7027 17.1597 -0.118991 -16.9655 -55.6335 15.6475 -54.7703 TIMING: 126440 CPU: 332.516, 0.00259089/step Wall: 332.516, 0.00259089/step, 0.000115151 hours remaining, 207.796875 MB of memory in use. ENERGY: 126440 545.7158 1652.8473 1751.4902 86.1045 -222694.2076 20372.4743 114.6601 0.0000 30811.2269 -167359.6885 267.2109 -198170.9154 -167273.1859 265.2226 25.9754 65.2256 548146.2313 24.4502 25.1754 PRESSURE: 126480 89.1022 -14.9143 -153.154 58.6178 -139.118 -165.173 -179.393 -82.8165 75.8507 GPRESSURE: 126480 99.75 -76.5325 -143.835 39.052 -124.209 -204.036 -88.5409 -99.3079 157.788 PRESSAVG: 126480 12.5809 38.621 -24.2605 64.648 -98.0706 -115.399 -55.8699 -39.7052 80.1125 GPRESSAVG: 126480 14.8169 36.9772 -32.9881 63.6086 -105.258 -115.008 -51.9587 -33.085 84.3048 TIMING: 126480 CPU: 332.619, 0.00257754/step Wall: 332.619, 0.00257754/step, 8.59178e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 126480 524.4801 1643.9012 1772.4906 84.1219 -222422.3792 20209.9041 112.2260 0.0000 30788.6917 -167286.5637 267.0155 -198075.2554 -167200.0752 266.7574 8.6118 44.4431 547951.7200 -1.7924 -2.0456 PRESSURE: 126520 -249.826 -164.256 18.9482 -74.2276 -14.2682 -70.9523 -36.9686 -64.7743 121.198 GPRESSURE: 126520 -208.689 -114.487 29.039 -51.8643 25.1501 -94.0733 -63.9153 46.125 142.618 PRESSAVG: 126520 -41.4484 -55.7341 31.6528 31.7146 -142.019 -132.534 -13.8564 -80.1054 124.204 GPRESSAVG: 126520 -40.5629 -45.9552 30.688 23.0387 -132.12 -124.373 -11.5843 -86.0625 114.595 TIMING: 126520 CPU: 332.722, 0.00257738/step Wall: 332.722, 0.00257738/step, 5.72751e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 126520 521.2345 1633.7730 1781.2598 88.2396 -222422.2220 20382.3794 104.8744 0.0000 30711.1983 -167199.2631 266.3434 -197910.4613 -167109.1411 266.5938 -47.6321 -13.6402 548030.2089 -19.7545 -19.3625 PRESSURE: 126560 64.0508 46.8056 117.328 104.35 249.788 -105.773 90.9072 -186.137 116.089 GPRESSURE: 126560 89.3568 28.158 102.229 53.0847 221.536 -151.774 82.0072 -166.332 213.732 PRESSAVG: 126560 -7.92025 -50.3251 -8.44749 25.1206 -34.7595 -21.8432 -63.0751 -58.1626 -14.4945 GPRESSAVG: 126560 -14.4158 -53.9012 -9.5893 26.8165 -40.7942 -32.1181 -64.7089 -48.8972 -1.90499 TIMING: 126560 CPU: 332.825, 0.00256922/step Wall: 332.825, 0.00256922/step, 2.85469e-05 hours remaining, 207.796875 MB of memory in use. ENERGY: 126560 545.7850 1632.2017 1762.7400 88.9965 -222658.8970 20596.6244 90.8079 0.0000 30839.9817 -167101.7597 267.4603 -197941.7414 -167013.9008 266.7252 143.3092 174.8749 547799.4969 -19.0581 -19.0383 PRESSURE: 126600 -332.294 67.6369 -75.3058 70.0974 101.141 223.575 9.29679 94.9355 118.086 GPRESSURE: 126600 -298.68 9.73522 -130.669 55.2037 169.335 199.731 -42.7202 99.7902 140.487 PRESSAVG: 126600 -60.0779 35.8024 -138.246 51.338 50.1281 110.329 -111.221 -0.867881 94.9715 GPRESSAVG: 126600 -58.9403 31.3219 -128.831 54.8437 54.8378 106.641 -122.243 -10.0079 89.0406 TIMING: 126600 CPU: 332.927, 0.00255464/step Wall: 332.927, 0.00255464/step, 0 hours remaining, 207.796875 MB of memory in use. ENERGY: 126600 523.9397 1574.9906 1738.5120 97.9869 -222126.9251 20165.6001 99.5137 0.0000 30814.6743 -167111.7077 267.2408 -197926.3820 -167029.5398 267.5554 -37.6892 3.7139 548711.6929 28.3406 28.3127 TCL: Setting parameter langevintemp to 270 TCL: Setting parameter langevinpistontemp to 270 TCL: Running for 600 steps PRESSURE: 126600 -330.449 68.5742 -75.5825 71.0344 102.481 222.051 9.02014 93.4111 124.829 GPRESSURE: 126600 -298.744 10.2631 -130.256 55.7314 168.802 198.878 -42.3069 98.9373 140.202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 126600 523.9397 1574.9906 1738.5120 97.9869 -222126.9245 20165.6001 99.5137 0.0000 30813.7680 -167112.6135 267.2330 -197926.3815 -167028.3796 267.2330 -34.3795 3.4202 548711.6929 -34.3795 3.4202 PRESSURE: 126640 -4.8387 -289.096 -76.1989 -294.368 207.01 30.9016 -5.25106 -93.7149 -69.0358 GPRESSURE: 126640 48.4708 -234.569 -146.351 -327.746 152.589 -5.71195 4.75367 -97.0081 24.6063 PRESSAVG: 126640 -5.62874 -50.7138 -102.399 -61.7095 22.8012 46.3486 -20.5625 -72.3538 -31.1661 GPRESSAVG: 126640 -8.33383 -50.897 -105.275 -61.4356 20.4994 52.3453 -10.8714 -61.2587 -26.7867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126640 CPU: 333.036, 0.00256509/step Wall: 333.036, 0.00256509/step, 0.000399013 hours remaining, 207.796875 MB of memory in use. ENERGY: 126640 539.4057 1630.2619 1749.6830 89.3953 -222365.6298 20431.6073 102.2440 0.0000 30749.2167 -167073.8159 266.6732 -197823.0326 -166990.5005 267.0287 44.3783 75.2220 548694.9183 -4.6646 -4.8737 PRESSURE: 126680 8.74869 19.7915 -63.1403 -15.1824 111.136 0.941745 36.2679 -99.8319 -10.5259 GPRESSURE: 126680 68.5667 1.30178 -91.0939 -15.9671 136.064 74.6343 -36.8388 -73.2595 -3.97227 PRESSAVG: 126680 -128.948 -119.589 2.6459 -130.219 129.505 44.3121 100.978 -67.9742 -39.9263 GPRESSAVG: 126680 -125.961 -119.171 1.94629 -134.331 121.659 38.2568 101.212 -81.3637 -34.5188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126680 CPU: 333.138, 0.00255905/step Wall: 333.138, 0.00255905/step, 0.000369641 hours remaining, 207.796875 MB of memory in use. ENERGY: 126680 563.8059 1601.2513 1768.0273 83.4923 -222402.1443 20385.2014 106.2637 0.0000 30795.0702 -167099.0321 267.0708 -197894.1023 -167014.5987 266.9802 36.4530 66.8861 548640.8105 -13.1231 -12.9401 PRESSURE: 126720 16.8095 -20.1772 116.238 -44.6353 67.1979 99.8047 190.169 -2.99716 -83.0403 GPRESSURE: 126720 36.8284 -36.9326 109.878 -75.6929 120.25 57.0976 232.451 -16.2346 -51.1293 PRESSAVG: 126720 38.2785 -22.7839 6.14977 -52.3914 -14.7744 53.1236 94.137 -49.1804 -13.8328 GPRESSAVG: 126720 39.2779 -16.4991 9.11906 -48.831 -8.74925 48.7092 88.495 -44.2583 -21.6191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126720 CPU: 333.24, 0.00254582/step Wall: 333.24, 0.00254582/step, 0.000339442 hours remaining, 207.796875 MB of memory in use. ENERGY: 126720 527.1093 1647.8180 1754.5938 93.8675 -222006.0949 20038.2418 108.0560 0.0000 30738.9835 -167097.4250 266.5844 -197836.4086 -167008.2086 266.5663 0.3224 35.3162 548457.2256 3.2237 2.9699 PRESSURE: 126760 50.495 -107.101 -8.96875 -123.27 72.1707 53.2431 -46.3792 10.4866 -5.62012 GPRESSURE: 126760 32.1906 -132.199 -89.1074 -114.435 120.555 50.8932 31.4608 -39.0077 63.4379 PRESSAVG: 126760 63.8823 -75.8988 57.9734 -86.6969 -39.5723 65.6557 82.8183 -13.8524 -78.0819 GPRESSAVG: 126760 57.3632 -84.2426 51.4984 -84.3132 -36.7131 76.334 86.1046 1.89 -74.5691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126760 CPU: 333.343, 0.00256925/step Wall: 333.343, 0.00256925/step, 0.00031402 hours remaining, 207.796875 MB of memory in use. ENERGY: 126760 570.8931 1564.2164 1782.9278 96.1749 -222094.9491 20113.2177 108.1245 0.0000 30814.9236 -167044.4709 267.2430 -197859.3945 -166965.1408 267.0063 39.0152 72.0613 547817.5173 -17.9240 -17.9730 PRESSURE: 126800 414.637 68.9435 118.421 -1.53499 10.2787 66.0853 -8.9169 97.7197 168.229 GPRESSURE: 126800 406.539 64.1636 44.4483 4.21485 15.9254 70.444 16.7155 126.897 254.28 PRESSAVG: 126800 -0.0240665 53.5476 65.6375 22.9313 -42.4155 21.9902 -13.7734 20.9625 55.8408 GPRESSAVG: 126800 5.80689 52.1316 65.8632 23.4923 -45.445 27.8392 -14.0753 3.47839 52.7614 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126800 CPU: 333.445, 0.0025565/step Wall: 333.445, 0.00255651/step, 0.000284056 hours remaining, 207.796875 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: 126800 545.2895 1594.9250 1778.4658 95.0551 -222189.6304 20434.7325 101.4623 0.0000 30633.7980 -167005.9022 265.6722 -197639.7002 -166923.8053 266.4241 197.7148 225.5816 547216.8226 4.4671 4.3744 PRESSURE: 126840 -268.198 -119.341 -22.5226 -150.467 -145.489 77.8255 -209.966 152.674 -81.9065 GPRESSURE: 126840 -259.754 -32.2437 -68.4907 -227.476 -92.9428 103.799 -180.934 157.652 -31.8657 PRESSAVG: 126840 34.3426 -20.8008 50.7797 -89.5468 6.24299 80.2815 -128.103 135.458 32.4205 GPRESSAVG: 126840 34.3408 -12.9208 65.4905 -93.4377 8.1058 69.1353 -132.194 141.292 31.1903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126840 CPU: 333.548, 0.0025837/step Wall: 333.548, 0.0025837/step, 0.00025837 hours remaining, 207.796875 MB of memory in use. ENERGY: 126840 558.5874 1623.5736 1752.0058 92.2371 -221954.4967 20027.6504 100.9802 0.0000 30827.6061 -166971.8561 267.3530 -197799.4622 -166884.9431 267.0986 -165.1978 -128.1874 548010.1917 24.3354 24.5456 PRESSURE: 126880 -159.681 -120.825 -1.2225 -180.352 -69.053 17.2838 -166.886 50.9405 -386.767 GPRESSURE: 126880 -162.265 -92.1022 -26.4725 -103.878 -90.2501 93.2149 -84.1357 77.7921 -269.007 PRESSAVG: 126880 -164.414 -53.1452 49.8468 -82.4999 59.7491 -58.3889 -110.578 4.69975 -8.00709 GPRESSAVG: 126880 -167.033 -53.5438 46.7905 -76.0074 58.2494 -49.6979 -112.31 -0.424898 -3.83924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126880 CPU: 333.651, 0.00256273/step Wall: 333.651, 0.00256273/step, 0.000227798 hours remaining, 207.796875 MB of memory in use. ENERGY: 126880 533.7283 1621.8384 1777.8491 98.9550 -221924.3721 19963.1713 108.5358 0.0000 30847.2701 -166973.0240 267.5235 -197820.2941 -166889.0074 268.4019 -205.1669 -173.8407 548305.1108 -37.5573 -37.5410 PRESSURE: 126920 -27.4107 116.355 74.8207 137.501 125.345 25.2466 -70.5991 27.9164 -115.743 GPRESSURE: 126920 17.5466 41.6428 108.265 195.019 131.394 37.4834 -105.358 10.8355 -70.0559 PRESSAVG: 126920 -30.8209 79.3667 -32.4342 46.484 85.7547 63.43 -211.199 79.8186 -59.052 GPRESSAVG: 126920 -25.0066 72.0997 -45.3242 37.7607 79.6247 59.2427 -207.133 80.6112 -59.6462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126920 CPU: 333.753, 0.00254817/step Wall: 333.753, 0.00254817/step, 0.000198191 hours remaining, 207.796875 MB of memory in use. ENERGY: 126920 562.2675 1591.9266 1762.5438 100.1535 -222077.7028 20310.9206 111.0022 0.0000 30682.3376 -166956.5510 266.0931 -197638.8887 -166864.2519 266.4421 -5.9364 26.2947 546979.0228 -1.3727 -1.6761 PRESSURE: 126960 -214.954 -181.883 53.9866 -105.804 102.503 -83.5687 -3.19277 -118.447 -19.0198 GPRESSURE: 126960 -120.975 -68.1668 111.801 -92.8199 71.2574 -103.604 -22.7447 -96.4549 11.7964 PRESSAVG: 126960 -21.4858 -34.3131 125.851 31.882 157.558 -34.9778 26.09 -52.2235 -9.05205 GPRESSAVG: 126960 -19.3327 -27.7701 129.124 34.8963 162.22 -37.5889 28.4397 -46.4906 -14.9504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126960 CPU: 333.856, 0.00257213/step Wall: 333.856, 0.00257213/step, 0.000171475 hours remaining, 207.796875 MB of memory in use. ENERGY: 126960 569.2003 1593.1592 1762.2499 93.4433 -222036.6427 20169.5715 110.0025 0.0000 30861.8590 -166877.1571 267.6500 -197739.0160 -166792.1189 266.6478 -43.8238 -12.6405 547223.6603 42.3402 42.6458 PRESSURE: 127000 -146.046 -95.4085 -77.7192 -44.4887 -116.918 -3.67225 31.2706 -25.7834 -198.694 GPRESSURE: 127000 -82.4719 -130.216 -134.406 -17.2446 -94.3419 -11.0797 75.763 -21.7727 -188.841 PRESSAVG: 127000 -56.8452 -78.2737 -21.0677 -17.1939 59.1109 -68.4648 8.91559 -94.1788 -26.1805 GPRESSAVG: 127000 -71.265 -81.6821 -18.1761 -23.2058 64.9221 -59.9384 5.96684 -106.132 -18.4546 TIMING: 127000 CPU: 333.96, 0.00261465/step Wall: 333.96, 0.00261464/step, 0.000145258 hours remaining, 207.796875 MB of memory in use. ENERGY: 127000 546.8049 1656.7826 1771.7100 85.2846 -221701.8673 19921.4809 106.3112 0.0000 30711.2749 -166902.2182 266.3441 -197613.4931 -166814.0319 266.6131 -153.8860 -121.8848 547959.2206 -7.9716 -8.2658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127040 -121.251 -227.496 19.8447 -114.357 -130.176 76.1396 213.897 -1.22403 -89.3498 GPRESSURE: 127040 -104.458 -262.882 -2.78281 -178.504 -53.6434 106.015 255.235 -48.884 -82.9124 PRESSAVG: 127040 -13.1617 -95.3423 35.0798 -13.4643 -5.83701 26.5929 192.862 -22.8255 52.9575 GPRESSAVG: 127040 -3.76691 -91.1142 36.3297 -9.13499 -7.09474 21.966 187.926 -16.5514 46.0012 TIMING: 127040 CPU: 334.1, 0.00348924/step Wall: 334.1, 0.00348924/step, 0.000155077 hours remaining, 207.921875 MB of memory in use. ENERGY: 127040 534.8745 1670.7884 1756.2829 92.9770 -221501.8495 19891.6183 106.8923 0.0000 30548.7686 -166899.6474 264.9348 -197448.4160 -166818.1120 266.1412 -113.5924 -80.3380 548463.8904 11.3196 11.7132 PRESSURE: 127080 -264.49 -46.9912 -40.4059 12.7767 -140.976 27.8991 151.774 -6.80198 -64.5734 GPRESSURE: 127080 -201.997 -150.931 -53.2034 75.9158 -108.806 74.5612 163.604 -20.3228 -55.9485 PRESSAVG: 127080 25.5073 -217.644 -37.9666 -122.585 -111.677 -9.71543 173.492 -70.1636 -62.555 GPRESSAVG: 127080 21.2873 -216.147 -40.3089 -118.055 -107.505 -1.63967 175.495 -67.1777 -61.8201 TIMING: 127080 CPU: 334.202, 0.00255227/step Wall: 334.202, 0.00255227/step, 8.50757e-05 hours remaining, 207.921875 MB of memory in use. ENERGY: 127080 558.1695 1629.0193 1769.0520 86.9537 -221605.8026 19924.2212 103.5500 0.0000 30613.6064 -166921.2305 265.4971 -197534.8369 -166840.7038 266.1354 -156.6800 -122.2505 548178.3233 -49.5750 -49.3459 PRESSURE: 127120 29.7488 -188.057 95.5796 -167.552 -41.9761 37.9211 292.034 -13.9785 9.91584 GPRESSURE: 127120 52.4619 -193.879 -29.0113 -186.982 20.0786 98.3533 336.777 -46.8727 35.8008 PRESSAVG: 127120 -125.005 -106.253 3.36061 -73.8218 78.5768 85.8847 192.524 54.0864 127.848 GPRESSAVG: 127120 -128.893 -106.705 -1.85178 -75.8574 75.7718 80.6437 196.617 44.7152 134.883 TIMING: 127120 CPU: 334.304, 0.00255802/step Wall: 334.304, 0.00255802/step, 5.68448e-05 hours remaining, 207.921875 MB of memory in use. ENERGY: 127120 553.4636 1665.1318 1764.2223 86.8813 -221946.9339 20215.2794 105.4819 0.0000 30682.7439 -166873.7298 266.0967 -197556.4736 -166792.9664 266.7583 -0.7705 36.1138 547565.9105 27.1399 27.2539 PRESSURE: 127160 66.9035 -36.129 -44.1068 -44.0289 -284.407 131.257 63.4772 87.6595 -174.788 GPRESSURE: 127160 83.7814 -9.75791 -120.17 -102.007 -235.604 213.402 111.029 34.3122 -145.925 PRESSAVG: 127160 49.4736 -50.772 -47.6734 -52.664 59.6951 39.6876 107.124 -20.7484 -90.0699 GPRESSAVG: 127160 54.2783 -50.8984 -45.1377 -56.463 60.2591 44.0644 113.9 -19.0031 -96.3857 TIMING: 127160 CPU: 334.406, 0.00255589/step Wall: 334.406, 0.00255589/step, 2.83987e-05 hours remaining, 207.921875 MB of memory in use. ENERGY: 127160 551.3468 1614.0611 1773.6253 82.4647 -221638.9876 19910.6906 98.9508 0.0000 30753.4974 -166854.3509 266.7103 -197607.8482 -166764.3999 267.2606 -130.7637 -99.2492 547752.4933 6.3663 6.0505 PRESSURE: 127200 -333.761 -111.2 -199.858 -116.955 -341.279 20.7921 -123.388 40.63 -102.777 GPRESSURE: 127200 -273.736 -84.5582 -162.433 -218.424 -352.517 87.6354 -224.578 -74.9073 -56.7156 PRESSAVG: 127200 35.2855 -23.2807 -110.287 -23.9895 -4.28617 116.215 -17.5991 106.935 -24.6681 GPRESSAVG: 127200 35.8781 -21.0949 -109.638 -28.7226 -4.01366 104.757 -26.1887 114.959 -24.6179 TIMING: 127200 CPU: 334.508, 0.00254159/step Wall: 334.508, 0.00254159/step, 0 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: 127200 556.7008 1608.3492 1795.0415 87.4899 -221081.8733 19573.5106 105.1687 0.0000 30586.9623 -166768.6504 265.2660 -197355.6126 -166682.9150 266.3152 -259.2724 -227.6563 548434.2630 2.1104 2.4155 TCL: Setting parameter langevintemp to 271 TCL: Setting parameter langevinpistontemp to 271 TCL: Running for 600 steps PRESSURE: 127200 -331.408 -108.093 -202.945 -113.848 -343.953 22.142 -126.476 41.9797 -102.212 GPRESSURE: 127200 -274.481 -83.6274 -162.508 -217.494 -351.949 87.3523 -224.653 -75.1906 -56.7749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127200 556.7008 1608.3492 1795.0415 87.4899 -221081.8734 19573.5105 105.1687 0.0000 30586.0436 -166769.5692 265.2580 -197355.6128 -166684.9826 265.2580 -259.1911 -227.7352 548434.2630 -259.1911 -227.7352 PRESSURE: 127240 59.3266 -114.224 -31.6251 -210.007 227.852 129.628 -63.3281 154.574 -128.939 GPRESSURE: 127240 125.368 -36.5022 -43.9711 -292.826 244.288 186.301 27.8949 130.562 -103.951 PRESSAVG: 127240 -28.0984 -134.592 -72.0869 -196.684 -12.7672 89.1678 -59.4555 120.107 -32.2533 GPRESSAVG: 127240 -30.0854 -137.306 -71.7253 -192.299 -12.9681 102.536 -58.9256 103.989 -31.4746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127240 CPU: 334.617, 0.00256682/step Wall: 334.617, 0.00256682/step, 0.000399283 hours remaining, 207.921875 MB of memory in use. ENERGY: 127240 540.4907 1650.9841 1761.9444 91.4634 -221943.3947 20230.9586 108.8073 0.0000 30863.5221 -166695.2240 267.6645 -197558.7462 -166613.5537 266.2194 52.7465 88.5685 547328.6428 -24.3730 -24.8427 PRESSURE: 127280 270.145 -0.0514526 174.063 -54.7655 69.809 93.8225 85.6834 74.731 12.4028 GPRESSURE: 127280 262.932 17.3788 180.496 30.5076 95.8476 59.1711 -25.6753 68.9227 82.8266 PRESSAVG: 127280 -46.7828 -52.7117 26.0855 -138.718 86.331 95.2685 -28.1862 98.9213 -74.5703 GPRESSAVG: 127280 -42.6886 -45.427 37.1407 -149.323 83.278 93.6414 -37.5313 106.386 -75.2726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127280 CPU: 334.719, 0.00256566/step Wall: 334.719, 0.00256566/step, 0.000370596 hours remaining, 207.921875 MB of memory in use. ENERGY: 127280 512.5493 1666.1250 1771.8837 88.7995 -222013.0626 20399.8220 100.8487 0.0000 30815.0987 -166657.9357 267.2445 -197473.0344 -166574.0709 266.9633 117.4521 147.2022 547184.1766 -11.6741 -11.5611 PRESSURE: 127320 9.22858 57.6963 62.0066 46.6743 -50.0869 127.271 -38.3959 122.56 -102.308 GPRESSURE: 127320 85.7654 22.1298 95.6407 32.5015 -13.0902 69.7046 -56.4719 100.335 -102.53 PRESSAVG: 127320 74.7048 64.8958 13.7774 36.5664 -36.226 93.0952 -88.9012 79.8988 -4.18249 GPRESSAVG: 127320 74.3049 61.2608 8.55778 40.043 -37.1358 79.5685 -89.7378 81.9127 -2.4516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127320 CPU: 334.821, 0.00254038/step Wall: 334.821, 0.00254038/step, 0.000338717 hours remaining, 207.921875 MB of memory in use. ENERGY: 127320 536.1767 1677.1682 1772.8187 83.9421 -221482.8891 19917.2815 99.0288 0.0000 30782.3985 -166614.0746 266.9609 -197396.4731 -166529.9466 267.2735 -47.7220 -9.9515 548230.2368 11.4321 11.5725 PRESSURE: 127360 203.661 -103.964 -186.464 -115.881 -132.248 -50.4216 -245.658 -80.4752 -106.714 GPRESSURE: 127360 216.181 -87.7877 -213.653 -135.589 -65.329 -60.077 -258.245 -131.261 -73.7051 PRESSAVG: 127360 123.513 -23.0641 -71.5587 -46.5219 13.8199 -39.3856 -153.133 -62.9307 -98.4927 GPRESSAVG: 127360 123.444 -23.4954 -80.1893 -31.7342 15.5552 -33.0122 -144.147 -68.6378 -99.2999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127360 CPU: 334.923, 0.00255743/step Wall: 334.923, 0.00255743/step, 0.000312575 hours remaining, 207.921875 MB of memory in use. ENERGY: 127360 551.6610 1652.7863 1778.9812 83.0247 -221465.6790 19895.2944 97.6055 0.0000 30810.9422 -166595.3836 267.2085 -197406.3258 -166504.0615 266.9163 -11.7668 25.7155 548059.1847 12.9466 13.2331 PRESSURE: 127400 86.6609 41.7886 -240.256 98.6061 -66.2757 -69.3133 -238.147 -102.171 1.93227 GPRESSURE: 127400 106.146 78.0484 -250.876 86.1814 -20.9661 -139.673 -223.943 -76.5192 42.6957 PRESSAVG: 127400 138.168 62.6633 -262.577 88.5258 -122.808 -126.99 -293.294 -155.01 -71.9164 GPRESSAVG: 127400 135.495 60.075 -257.268 82.011 -120.315 -130.384 -296.778 -147.388 -71.0984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127400 CPU: 335.026, 0.00256345/step Wall: 335.026, 0.00256346/step, 0.000284828 hours remaining, 207.921875 MB of memory in use. ENERGY: 127400 565.2219 1626.6944 1764.0088 94.0881 -221436.6379 20061.5897 100.2246 0.0000 30685.1341 -166539.6762 266.1174 -197224.8103 -166452.4558 266.9194 7.4392 42.6253 548276.4662 -18.8523 -18.6396 PRESSURE: 127440 -162.789 38.2014 -96.0081 170.137 78.3277 43.6834 3.91412 -1.07225 -89.5362 GPRESSURE: 127440 -163.173 -18.0621 -85.2441 232.48 84.6187 106.171 61.24 25.076 8.56881 PRESSAVG: 127440 -70.0642 -43.3403 -93.2326 69.4098 180.566 -40.5813 -30.2932 -72.5889 37.4044 GPRESSAVG: 127440 -71.9255 -40.3546 -93.9761 76.5246 180.155 -41.6328 -21.5786 -63.5158 39.2892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127440 CPU: 335.128, 0.00255983/step Wall: 335.128, 0.00255983/step, 0.000255983 hours remaining, 207.921875 MB of memory in use. ENERGY: 127440 532.8931 1634.5514 1771.2694 89.9241 -221672.8959 20157.5184 100.8905 0.0000 30905.3083 -166480.5406 268.0269 -197385.8489 -166389.4642 268.1986 -57.9992 -23.3286 548522.8463 49.3020 49.1729 PRESSURE: 127480 -18.0743 -276.815 99.1863 -210.399 -152.53 -116.214 215.754 -165.879 -64.67 GPRESSURE: 127480 28.3953 -286.644 127.531 -172.598 -125.273 -105.39 212.617 -123.547 -27.1581 PRESSAVG: 127480 -27.4649 13.9261 27.3809 112.126 21.6259 57.6873 138.905 10.0554 15.7992 GPRESSAVG: 127480 -24.1039 16.1706 34.8988 111.979 24.6434 59.1592 138.071 2.84648 9.64089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127480 CPU: 335.23, 0.00254951/step Wall: 335.23, 0.00254951/step, 0.000226623 hours remaining, 207.921875 MB of memory in use. ENERGY: 127480 548.1490 1653.5200 1773.7751 92.8682 -221296.6198 19861.1585 97.7538 0.0000 30775.6448 -166493.7505 266.9024 -197269.3953 -166417.2388 268.3477 -78.4248 -41.3453 548640.2885 3.3200 3.3934 PRESSURE: 127520 -31.3107 -136.094 -30.0537 -119.048 78.9926 -16.7901 59.2183 -16.0067 -52.3873 GPRESSURE: 127520 15.1428 -140.883 -109.154 -144.313 60.084 22.4323 98.9439 51.0009 27.5652 PRESSAVG: 127520 -20.5206 -149.859 -42.6711 -109.882 70.0506 -70.2678 73.9053 -111.122 -20.829 GPRESSAVG: 127520 -21.2294 -152.67 -56.2666 -114.49 66.6024 -64.1148 76.4741 -108.839 -16.996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127520 CPU: 335.333, 0.00256403/step Wall: 335.333, 0.00256403/step, 0.000199424 hours remaining, 207.921875 MB of memory in use. ENERGY: 127520 523.9294 1659.4534 1776.6529 96.0147 -221558.8843 20065.6939 104.1226 0.0000 30882.6988 -166450.3186 267.8308 -197333.0174 -166369.4961 267.9177 -1.5685 34.2640 548432.5076 9.5670 9.4590 PRESSURE: 127560 -11.4284 121.124 -12.1828 81.2945 134.507 -229.21 -67.0242 -147.087 77.8916 GPRESSURE: 127560 -10.1598 145.544 6.95916 94.5241 151.687 -241.462 -32.3437 -162.503 163.044 PRESSAVG: 127560 -47.8639 67.5047 3.46775 50.4604 -0.727565 -92.3316 7.94339 -38.072 47.9721 GPRESSAVG: 127560 -49.9685 75.181 13.2893 44.9691 -1.3397 -95.9454 -0.834666 -37.5867 48.7961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127560 CPU: 335.435, 0.00256877/step Wall: 335.435, 0.00256878/step, 0.000171252 hours remaining, 207.921875 MB of memory in use. ENERGY: 127560 543.0003 1598.8154 1774.5641 94.8108 -221655.4815 20159.4589 114.4208 0.0000 30886.8875 -166483.5237 267.8671 -197370.4112 -166396.7551 267.3054 66.9900 101.5238 547478.8191 -0.2065 -0.8374 PRESSURE: 127600 -294.604 134.323 15.8276 79.6321 -134.556 99.7748 -37.3371 150.349 -106.259 GPRESSURE: 127600 -210.468 130.504 40.8517 73.7102 -57.3532 177.699 -118.362 136.375 -156.572 PRESSAVG: 127600 -16.4669 15.7449 42.1363 -34.128 -55.5949 -30.4156 -22.5268 40.3903 12.0154 GPRESSAVG: 127600 -12.5247 13.1669 45.7101 -28.1456 -52.2395 -33.6849 -26.8824 37.1816 3.4254 TIMING: 127600 CPU: 335.538, 0.00255523/step Wall: 335.538, 0.00255523/step, 0.000141957 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: 127600 554.0756 1617.0846 1750.0952 89.2997 -221104.0097 19685.2660 98.2536 0.0000 30958.0942 -166351.8410 268.4846 -197309.9352 -166262.9473 266.6337 -178.4729 -141.4644 547849.0387 -20.0155 -20.4463 PRESSURE: 127640 224.89 34.8612 103.082 -10.1056 -64.2131 -146.598 58.0083 -112.368 92.1186 GPRESSURE: 127640 252.232 -14.1301 32.8172 20.1972 -52.2734 -64.012 87.4238 -158.546 151.211 PRESSAVG: 127640 -22.5713 27.3681 44.0181 -28.0768 89.7307 -118.17 -1.33015 -85.4081 75.6072 GPRESSAVG: 127640 -25.962 27.1947 42.014 -40.7869 87.2584 -110.315 3.43705 -90.141 81.6201 TIMING: 127640 CPU: 335.64, 0.0025728/step Wall: 335.64, 0.0025728/step, 0.000114347 hours remaining, 207.921875 MB of memory in use. ENERGY: 127640 537.0437 1656.7764 1751.8544 85.5276 -221605.9110 20077.2505 97.0503 0.0000 30994.6671 -166405.7411 268.8018 -197400.4082 -166321.6198 268.1106 84.2652 117.0564 547940.0147 47.5889 47.6388 PRESSURE: 127680 81.127 168.223 92.7252 158.318 0.397007 -77.3607 134.14 -18.224 211.879 GPRESSURE: 127680 104.114 176.164 54.9343 124.89 -6.45351 -38.3238 103.464 -20.8349 296.101 PRESSAVG: 127680 2.25334 57.7865 54.8121 44.3406 -74.1473 8.20869 46.7576 56.6608 78.3953 GPRESSAVG: 127680 7.47193 49.4377 42.914 52.795 -76.8814 -4.889 53.8745 60.2909 75.4498 TIMING: 127680 CPU: 335.743, 0.00255893/step Wall: 335.743, 0.00255893/step, 8.52977e-05 hours remaining, 207.921875 MB of memory in use. ENERGY: 127680 567.6603 1631.6778 1742.1406 91.1339 -221728.8342 20162.1945 107.1257 0.0000 31089.3164 -166337.5850 269.6227 -197426.9014 -166246.4104 268.3048 97.8010 131.2537 548262.2945 2.1671 2.0134 PRESSURE: 127720 160.639 146.151 56.2894 116.398 -27.0392 -88.7399 125.412 -13.4172 -38.5922 GPRESSURE: 127720 215.805 89.0603 126.189 110.607 -1.66341 5.87636 88.6202 -92.2029 -21.02 PRESSAVG: 127720 58.4473 75.878 108.884 49.5083 -140.047 -79.9214 180.233 -11.1734 88.6701 GPRESSAVG: 127720 52.8057 80.175 121.363 59.4528 -137.498 -65.0231 177.616 -23.2094 91.5322 TIMING: 127720 CPU: 335.846, 0.00256959/step Wall: 335.846, 0.00256959/step, 5.71021e-05 hours remaining, 207.921875 MB of memory in use. ENERGY: 127720 496.1587 1635.8538 1764.2289 95.8900 -221296.6518 19956.3137 103.8953 0.0000 30795.6532 -166448.6583 267.0759 -197244.3115 -166361.3622 267.8269 31.6693 64.3740 548092.8736 2.3568 2.2800 PRESSURE: 127760 113.804 217.466 54.056 71.1781 -48.1061 213.492 57.8528 259.41 33.8611 GPRESSURE: 127760 134.667 260.963 -95.6649 66.686 4.76019 255.252 67.5434 206.534 61.0642 PRESSAVG: 127760 145.31 102.85 84.4146 7.32048 -167.484 9.95908 105.502 73.6867 -42.6156 GPRESSAVG: 127760 145.647 99.4157 83.0141 0.87143 -166.374 15.925 106.371 71.0668 -43.5256 TIMING: 127760 CPU: 335.949, 0.0025777/step Wall: 335.949, 0.0025777/step, 2.86411e-05 hours remaining, 207.921875 MB of memory in use. ENERGY: 127760 535.7753 1610.7856 1792.2470 95.4502 -221745.7868 20275.9750 112.7646 0.0000 30921.0141 -166401.7750 268.1631 -197322.7891 -166313.9852 268.0538 33.1865 66.8305 547966.7233 -21.5964 -21.4175 PRESSURE: 127800 281.928 -68.8833 28.3473 -191.755 -41.7471 67.5568 26.5544 68.9343 -20.9061 GPRESSURE: 127800 294.296 18.1908 11.7436 -166.849 -18.2071 99.5105 123.381 51.3847 40.0292 PRESSAVG: 127800 174.444 133.222 20.5236 -11.4874 0.741583 69.4718 25.0641 95.7531 11.7616 GPRESSAVG: 127800 176.144 130.678 18.1985 -1.95299 -0.601017 67.8845 27.8928 103.224 11.6805 TIMING: 127800 CPU: 336.051, 0.00255533/step Wall: 336.051, 0.00255533/step, 0 hours remaining, 207.921875 MB of memory in use. ENERGY: 127800 543.5013 1621.5049 1759.4176 92.3590 -221888.1467 20303.2456 107.2126 0.0000 31104.0395 -166356.8661 269.7504 -197460.9056 -166266.2086 268.4769 73.0916 105.3728 547855.5032 62.3157 62.4079 TCL: Setting parameter langevintemp to 272 TCL: Setting parameter langevinpistontemp to 272 TCL: Running for 600 steps PRESSURE: 127800 281.884 -68.9115 31.9839 -191.784 -42.6219 65.834 30.1911 67.2115 -24.9319 GPRESSURE: 127800 294.115 18.4573 12.0885 -166.583 -17.2904 99.3766 123.726 51.2509 40.5272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 127800 543.5013 1621.5049 1759.4176 92.3590 -221888.1474 20303.2455 107.2126 0.0000 31103.1050 -166357.8014 269.7423 -197460.9064 -166272.1377 269.7423 71.4434 105.7840 547855.5032 71.4434 105.7840 PRESSURE: 127840 -225.132 227.724 -120.553 199.436 -97.6131 174.63 -96.1447 134.329 -259.985 GPRESSURE: 127840 -216.901 278.712 -129.459 180.2 -92.5671 192.802 -81.5676 82.4367 -175.423 PRESSAVG: 127840 127.026 153.05 101.873 85.9278 -30.0395 56.8814 118.727 38.7719 -19.3152 GPRESSAVG: 127840 121.666 155.948 100.556 72.4166 -28.6497 49.4086 116.18 47.6045 -15.4063 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127840 CPU: 336.16, 0.00257571/step Wall: 336.16, 0.00257571/step, 0.000400666 hours remaining, 207.921875 MB of memory in use. ENERGY: 127840 558.5600 1624.6397 1744.5601 97.5418 -221118.0885 19805.2969 97.2343 0.0000 30887.9753 -166302.2803 267.8765 -197190.2557 -166223.2137 268.8502 -194.2434 -161.6306 549249.4635 25.8905 25.8700 PRESSURE: 127880 78.9369 -10.5332 15.2989 -13.1652 -62.4512 -65.5265 53.502 -61.3948 -158.607 GPRESSURE: 127880 91.7593 67.0653 47.2436 -103.514 -49.5493 -37.682 48.3807 -12.8654 -88.6235 PRESSAVG: 127880 1.73177 19.822 -68.0216 14.7054 71.5064 92.9089 -34.344 72.8172 -120.953 GPRESSAVG: 127880 5.66299 22.1246 -70.9629 25.637 65.2783 90.2209 -33.3208 70.6138 -117.619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127880 CPU: 336.263, 0.00257497/step Wall: 336.263, 0.00257497/step, 0.00037194 hours remaining, 207.921875 MB of memory in use. ENERGY: 127880 535.1311 1633.1382 1733.3412 90.4435 -221330.4894 19918.5756 101.6106 0.0000 31104.9414 -166213.3079 269.7582 -197318.2493 -166116.0570 268.7053 -47.3738 -15.4712 549044.4333 -15.9049 -15.5592 PRESSURE: 127920 -397.984 -65.3295 -98.3985 -61.9595 58.3128 86.5302 -50.6402 79.8219 -83.4463 GPRESSURE: 127920 -322.824 37.7014 -79.7493 -128.414 100.826 122.833 -133.292 121.836 -88.5799 PRESSAVG: 127920 -29.7114 40.147 -11.2027 43.7093 101.592 47.0719 34.9054 53.0183 -21.9254 GPRESSAVG: 127920 -25.5763 34.5733 -6.35545 46.0485 103.177 50.142 30.154 50.6719 -28.1394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127920 CPU: 336.366, 0.00257343/step Wall: 336.366, 0.00257343/step, 0.000343124 hours remaining, 207.921875 MB of memory in use. ENERGY: 127920 552.5949 1669.2594 1748.3208 90.0430 -221399.1271 19954.3318 108.9824 0.0000 31100.1264 -166175.4683 269.7164 -197275.5947 -166094.9849 268.9730 -141.0393 -103.5258 549051.9796 16.6519 16.4872 PRESSURE: 127960 -8.15988 -24.0997 54.097 -87.5435 180.865 -51.0573 66.9419 -74.4046 39.0623 GPRESSURE: 127960 51.7464 -4.2071 28.35 -93.6499 186.754 -124.863 89.7744 -52.9942 62.1677 PRESSAVG: 127960 -71.9235 -66.1036 -46.7376 -94.1681 55.669 14.4763 -8.85918 -7.33431 -72.147 GPRESSAVG: 127960 -68.811 -55.2542 -49.5774 -105.216 55.21 13.5685 -3.61813 -9.56403 -75.1147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127960 CPU: 336.469, 0.00259491/step Wall: 336.469, 0.00259491/step, 0.000317155 hours remaining, 207.921875 MB of memory in use. ENERGY: 127960 540.1444 1614.7075 1752.2520 99.0492 -221174.5175 19911.5060 109.6871 0.0000 31028.6633 -166118.5081 269.0967 -197147.1715 -166033.5171 268.2695 70.5890 100.2228 548850.1078 -29.4671 -29.5719 PRESSURE: 128000 159.146 -30.3198 152.977 -64.4893 55.841 94.7233 78.2009 67.6614 135.622 GPRESSURE: 128000 190.378 -9.74704 174.492 -17.9644 107.396 83.4233 13.4094 150.717 158.073 PRESSAVG: 128000 -17.0347 -14.826 107.806 -71.1633 49.0154 -6.19324 69.8444 -30.7358 7.12972 GPRESSAVG: 128000 -20.7309 -19.0699 113.664 -69.3923 51.4307 -10.0947 67.6309 -17.5775 8.38747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128000 CPU: 336.573, 0.00260376/step Wall: 336.573, 0.00260376/step, 0.000289306 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: 128000 536.4883 1620.8773 1761.0585 96.4185 -221572.7060 20217.8976 118.1667 0.0000 31075.8321 -166145.9670 269.5057 -197221.7991 -166058.1017 269.7344 116.8696 151.9492 547776.7600 13.0368 13.0291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128040 221.553 99.3939 62.8139 106.131 118.305 184.815 -72.7606 151.468 -74.2335 GPRESSURE: 128040 216.086 106.851 78.2088 130.837 178.373 122.122 -44.5472 168.87 -28.9095 PRESSAVG: 128040 67.5292 12.2615 150.238 8.65714 73.1625 26.9301 40.8786 3.35944 -35.3247 GPRESSAVG: 128040 63.7036 8.45286 143.571 9.81677 72.362 32.3334 42.7178 -5.84059 -32.0216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128040 CPU: 336.694, 0.00302342/step Wall: 336.694, 0.00302342/step, 0.000302342 hours remaining, 207.921875 MB of memory in use. ENERGY: 128040 549.5243 1657.9183 1748.0885 86.1338 -221401.9293 20226.3468 114.9408 0.0000 30783.8133 -166235.1635 266.9732 -197018.9768 -166150.5581 268.6850 88.5416 121.8497 548319.6875 35.1223 34.6813 PRESSURE: 128080 -60.678 -59.7659 97.7921 -3.68992 12.3221 -28.4501 19.2965 -39.828 64.1756 GPRESSURE: 128080 -50.0015 -44.1119 134.587 34.8861 63.0346 4.96898 46.9537 -34.1121 107.071 PRESSAVG: 128080 -3.63996 72.465 117.965 105.216 22.7606 50.5256 6.83734 21.4062 -46.3964 GPRESSAVG: 128080 -3.99969 62.3397 114.124 108.411 22.8468 50.121 6.96545 24.6392 -47.0002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128080 CPU: 336.797, 0.00256167/step Wall: 336.797, 0.00256167/step, 0.000227704 hours remaining, 207.921875 MB of memory in use. ENERGY: 128080 528.5794 1585.9593 1736.2605 81.3421 -221432.8261 19987.5419 105.8086 0.0000 31138.7256 -166268.6087 270.0512 -197407.3344 -166177.2264 267.9790 5.2732 40.0346 548811.6529 -9.0920 -9.3843 LDB: ============= START OF LOAD BALANCING ============== 340.318 LDB: ============== END OF LOAD BALANCING =============== 340.318 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 340.32 PRESSURE: 128120 -87.1752 92.4892 -167.624 10.4459 86.4555 86.2181 -235.586 76.9745 75.1597 GPRESSURE: 128120 -76.8305 107.544 -93.8218 66.0454 136.945 50.7437 -310.603 72.6935 112.043 PRESSAVG: 128120 -110.101 16.9022 -169.33 7.42992 87.7467 -59.9996 -251.641 -67.003 32.1994 GPRESSAVG: 128120 -108.847 31.288 -159.577 3.46957 93.2801 -64.7654 -255.861 -61.6738 25.5199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128120 CPU: 336.902, 0.00263559/step Wall: 336.902, 0.00263559/step, 0.000204991 hours remaining, 208.203125 MB of memory in use. ENERGY: 128120 549.4140 1601.3737 1757.1384 84.0692 -221436.5880 20180.1809 104.8106 0.0000 30941.3839 -166218.2174 268.3397 -197159.6013 -166124.0058 267.8518 24.8133 57.3857 548469.4403 3.2817 3.3178 PRESSURE: 128160 223.212 207.427 62.7668 33.9269 71.97 227.335 28.1011 169.624 18.4585 GPRESSURE: 128160 195.392 218.889 5.97215 0.386965 143.806 159.65 101.19 167.947 74.2388 PRESSAVG: 128160 105.58 132.477 1.22627 -3.50065 11.3073 107.992 -45.8183 75.1272 -9.76367 GPRESSAVG: 128160 102.91 132.475 -8.98441 -1.96672 7.87011 112.891 -36.1312 62.4252 -3.53317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128160 CPU: 337.006, 0.00258422/step Wall: 337.006, 0.00258423/step, 0.000172282 hours remaining, 208.273438 MB of memory in use. ENERGY: 128160 547.5884 1586.3590 1741.3109 89.4243 -221065.3838 19990.4952 94.0408 0.0000 30827.6632 -166188.5020 267.3535 -197016.1651 -166104.4983 267.3513 104.5468 137.8124 548751.4104 35.7077 35.7490 LDB: ============= START OF LOAD BALANCING ============== 340.578 LDB: Largest compute 5841 load 0.018007 is 15.1% of average load 0.119335 LDB: Average compute 0.001336 is 1.1% of average load 0.119335 LDB: TIME 340.582 LOAD: AVG 0.119335 MAX 0.165436 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 340.582 LOAD: AVG 0.119335 MAX 0.165436 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 340.583 LOAD: AVG 0.119335 MAX 0.165436 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 340.585 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 340.589 PRESSURE: 128200 494.737 29.063 77.9558 -84.7308 113.944 101.572 165.826 3.20525 41.6763 GPRESSURE: 128200 507.837 63.0689 58.9337 -61.7421 149.841 59.6352 156.038 -12.4527 108.341 PRESSAVG: 128200 167.694 199.234 46.2128 46.3177 68.9507 49.1897 82.8534 -26.3052 -145.623 GPRESSAVG: 128200 165.065 205.199 52.4988 42.4975 68.2767 41.5951 75.4435 -14.4145 -143.094 TIMING: 128200 CPU: 337.12, 0.00286555/step Wall: 337.12, 0.00286554/step, 0.000159197 hours remaining, 207.488281 MB of memory in use. ENERGY: 128200 551.0391 1605.5648 1754.3586 88.0255 -221368.0820 20199.8109 99.0002 0.0000 30907.6781 -166162.6048 268.0474 -197070.2829 -166073.7367 267.9933 216.7857 255.3396 549388.1920 30.3406 30.0827 PRESSURE: 128240 -31.7532 127.534 -85.054 139.816 -62.8032 174.284 106.85 73.9766 49.1509 GPRESSURE: 128240 -35.1199 95.5668 -25.2853 130.8 -14.9183 60.3851 96.0716 111.542 100.24 PRESSAVG: 128240 16.4622 9.81088 -39.4159 -42.8136 -54.5178 103.72 109.091 -4.85209 5.3518 GPRESSAVG: 128240 22.008 -0.645572 -41.4682 -42.8247 -53.6818 101.544 113.155 -9.09476 -1.14574 TIMING: 128240 CPU: 337.223, 0.00256518/step Wall: 337.223, 0.00256518/step, 0.000114008 hours remaining, 207.691406 MB of memory in use. ENERGY: 128240 543.2299 1640.2546 1745.9243 105.4172 -221209.6113 19867.9792 108.4147 0.0000 31083.5533 -166114.8381 269.5727 -197198.3914 -166037.2810 268.3976 -15.1352 16.7340 549448.5884 -10.9013 -10.9398 PRESSURE: 128280 95.1287 -240.622 -75.5429 -103.348 -63.748 57.0709 131.982 42.3851 -95.6218 GPRESSURE: 128280 111.571 -198.396 8.08085 -44.9672 -54.3073 36.6248 64.785 47.5504 -18.1271 PRESSAVG: 128280 110.737 -89.9084 2.97926 -11.5988 -85.2931 -1.69825 210.665 -62.1944 -23.6515 GPRESSAVG: 128280 109.368 -83.1785 4.11621 -10.6884 -87.7808 6.12641 207.396 -63.3872 -20.0551 TIMING: 128280 CPU: 337.325, 0.00255127/step Wall: 337.325, 0.00255127/step, 8.50425e-05 hours remaining, 207.691406 MB of memory in use. ENERGY: 128280 528.4610 1617.2211 1782.0405 91.2730 -221061.8490 19882.4966 103.7212 0.0000 30946.4300 -166110.2056 268.3835 -197056.6356 -166032.5227 269.5329 -21.4137 13.0457 549840.6465 0.5976 0.5106 PRESSURE: 128320 -81.4871 -0.222741 -30.1085 150.779 -161.802 23.6497 67.6465 81.687 -78.4874 GPRESSURE: 128320 -116.378 -134.584 3.43573 211.245 -115.292 112.154 115.725 72.0262 8.27576 PRESSAVG: 128320 -60.8686 -17.8642 -14.5459 124.03 -159.825 99.0584 148.92 124.453 19.1142 GPRESSAVG: 128320 -59.3215 -18.1189 -13.9537 122.476 -160.689 102.759 148.76 122.349 17.2126 TIMING: 128320 CPU: 337.427, 0.00254612/step Wall: 337.427, 0.00254612/step, 5.65804e-05 hours remaining, 207.691406 MB of memory in use. ENERGY: 128320 547.1469 1614.1663 1779.3525 90.5692 -220987.2540 19822.8162 103.7679 0.0000 30944.0115 -166085.4235 268.3625 -197029.4349 -165994.4384 268.6735 -107.2587 -74.4648 549851.6623 -67.1931 -67.5993 PRESSURE: 128360 -178.31 87.8517 91.9678 136.823 62.1719 -174.281 101.419 -52.7148 47.0126 GPRESSURE: 128360 -168.422 101.594 57.5159 97.8787 124.181 -192.063 109.603 -59.0798 69.9477 PRESSAVG: 128360 -119.117 47.1337 48.0925 174.576 -6.8644 0.46181 92.1225 98.2334 229.218 GPRESSAVG: 128360 -121.997 39.7913 56.2598 170.566 -0.673551 -4.27352 91.949 100.167 225.815 TIMING: 128360 CPU: 337.529, 0.00256674/step Wall: 337.529, 0.00256674/step, 2.85194e-05 hours remaining, 207.691406 MB of memory in use. ENERGY: 128360 534.1061 1633.2939 1774.8174 83.6782 -221434.4471 19997.3820 105.2056 0.0000 31219.5929 -166086.3711 270.7525 -197305.9639 -165993.4942 269.8323 -23.0420 8.5689 549272.4096 34.4122 34.3814 PRESSURE: 128400 -184.491 63.273 -81.9581 36.8464 93.7398 -149.713 -124.873 -69.4661 5.37098 GPRESSURE: 128400 -181.536 78.6948 -7.60714 28.7471 150.62 -129.818 -202.531 -43.3441 46.7369 PRESSAVG: 128400 -77.9971 65.8488 -62.4565 59.9103 104.952 -24.4411 -83.5324 81.8565 -44.963 GPRESSAVG: 128400 -74.9611 67.2936 -70.3936 60.7149 96.8101 -21.4138 -78.2031 71.724 -38.45 TIMING: 128400 CPU: 337.632, 0.00255455/step Wall: 337.632, 0.00255455/step, 0 hours remaining, 207.691406 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: 128400 557.9692 1650.1250 1759.8103 86.4917 -221210.3956 19885.8493 109.3965 0.0000 31147.4730 -166013.2805 270.1270 -197160.7535 -165932.3046 269.9987 -28.4599 5.2736 549310.3291 -6.0028 -5.5337 TCL: Setting parameter langevintemp to 273 TCL: Setting parameter langevinpistontemp to 273 TCL: Running for 600 steps PRESSURE: 128400 -187.236 60.6812 -79.8015 34.2548 91.5222 -148.886 -122.716 -68.6394 6.18721 GPRESSURE: 128400 -182.082 78.6001 -7.39334 28.6525 150.601 -129.443 -202.317 -42.9688 46.3525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128400 557.9692 1650.1250 1759.8103 86.4917 -221210.3959 19885.8493 109.3965 0.0000 31146.5430 -166014.2108 270.1190 -197160.7539 -165928.8257 270.1190 -29.8423 4.9572 549310.3291 -29.8423 4.9572 PRESSURE: 128440 -193.664 1.49414 139.469 34.9007 -80.0157 81.0279 80.5173 70.7052 -120.15 GPRESSURE: 128440 -150.933 -39.7671 145.203 88.8642 -74.5577 -37.4875 50.5894 54.8214 -73.4404 PRESSAVG: 128440 -100.367 -50.7312 24.5293 -48.8653 89.7599 -89.148 -30.1244 -58.2914 -28.3878 GPRESSAVG: 128440 -100.841 -55.0975 25.8375 -45.1281 88.4016 -98.4479 -31.2675 -49.0849 -27.2548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128440 CPU: 337.74, 0.00256991/step Wall: 337.74, 0.00256991/step, 0.000399763 hours remaining, 207.691406 MB of memory in use. ENERGY: 128440 537.7976 1671.8085 1767.3899 95.3025 -220982.0529 19677.1698 101.1478 0.0000 31130.6079 -166000.8289 269.9808 -197131.4369 -165911.2248 270.2983 -131.2765 -99.6436 549327.2651 -12.9983 -13.2314 PRESSURE: 128480 -56.556 -43.0617 -134.551 57.901 122.936 38.8658 -250.966 -7.46356 -12.7528 GPRESSURE: 128480 -38.8065 -83.8098 -159.206 99.1947 184.196 -1.81645 -190.745 76.7575 14.9204 PRESSAVG: 128480 40.0307 -9.63103 57.4802 70.8832 121.134 64.2875 -34.513 38.7505 -120.557 GPRESSAVG: 128480 35.6017 -10.9619 56.6703 73.8707 125.861 57.288 -41.5883 38.0308 -119.843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128480 CPU: 337.843, 0.00255878/step Wall: 337.843, 0.00255878/step, 0.000369602 hours remaining, 207.691406 MB of memory in use. ENERGY: 128480 539.1224 1627.5018 1770.3526 104.6486 -221289.9024 20101.2539 101.4785 0.0000 31132.3596 -165913.1848 269.9960 -197045.5444 -165827.2655 271.3234 17.8758 53.4366 548791.2234 13.5361 13.8735 PRESSURE: 128520 -211.552 45.1771 -14.7123 148.648 -47.582 358.771 -89.3281 245.498 -168.168 GPRESSURE: 128520 -196.308 8.36493 28.8587 69.1743 -18.018 321.244 -50.9644 242.185 -114.905 PRESSAVG: 128520 -126.105 -51.2521 -3.93264 43.862 153.98 108.337 -118.996 31.114 -54.6352 GPRESSAVG: 128520 -127.092 -42.3973 -13.3449 36.9473 156.649 122.885 -113.345 28.8782 -57.106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128520 CPU: 337.946, 0.00256961/step Wall: 337.946, 0.00256961/step, 0.000342615 hours remaining, 207.691406 MB of memory in use. ENERGY: 128520 554.9353 1603.6088 1759.7860 94.8335 -221395.1034 19976.6886 111.6807 0.0000 31346.9042 -165946.6663 271.8566 -197293.5705 -165852.6164 270.3888 -142.4338 -109.7434 548826.0938 -8.9202 -9.1831 PRESSURE: 128560 40.6991 -104.003 -67.3974 -39.7861 41.3946 253.199 -112.698 126.944 24.2867 GPRESSURE: 128560 33.2647 -90.367 -159.732 -48.411 98.407 296.981 -89.1875 102.967 75.0641 PRESSAVG: 128560 -39.8673 -48.8448 56.0923 33.7326 59.5453 174.428 2.03958 42.8577 -48.5923 GPRESSAVG: 128560 -38.1842 -47.4051 55.4193 28.8039 57.5004 178.56 3.19066 35.7037 -48.8087 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128560 CPU: 338.048, 0.00257013/step Wall: 338.048, 0.00257013/step, 0.000314128 hours remaining, 207.691406 MB of memory in use. ENERGY: 128560 519.9476 1635.6453 1767.5383 83.0020 -221449.6309 20209.0005 103.7079 0.0000 31167.2144 -165963.5749 270.2982 -197130.7893 -165874.3355 269.7380 35.4601 68.9119 549021.6299 -9.6381 -9.8308 PRESSURE: 128600 -206.376 138.205 -87.837 221.229 120.271 37.5624 -117.608 -63.0357 -171.611 GPRESSURE: 128600 -148.097 121.34 -94.3487 226.788 170.31 58.4255 -28.7802 -70.9315 -177.924 PRESSAVG: 128600 17.6985 -22.9197 -84.6745 56.3187 29.0261 202.338 -112.565 86.3814 -5.2733 GPRESSAVG: 128600 13.4414 -24.4879 -75.7517 65.7467 27.2153 200.434 -111.522 90.7506 -0.0319635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128600 CPU: 338.151, 0.00255897/step Wall: 338.151, 0.00255897/step, 0.00028433 hours remaining, 207.691406 MB of memory in use. ENERGY: 128600 557.6758 1647.2941 1760.8669 90.3374 -220998.3826 19937.7005 105.4195 0.0000 30994.9490 -165904.1394 268.8043 -196899.0884 -165821.3163 269.2586 -85.9052 -51.9036 549329.9202 13.8171 13.5416 PRESSURE: 128640 -242.979 115.684 215.819 160.839 -421.802 162.209 178.04 33.8706 -406.077 GPRESSURE: 128640 -216.264 31.4128 208.318 192.705 -376.647 44.5594 152.022 -37.4498 -370.368 PRESSAVG: 128640 77.9845 88.9644 72.8402 137.445 25.0604 5.10978 26.5671 -101.108 -124.923 GPRESSAVG: 128640 83.2854 88.7326 63.9048 135.744 24.8005 -3.80882 27.6483 -92.4858 -129.525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128640 CPU: 338.253, 0.00255407/step Wall: 338.253, 0.00255407/step, 0.000255407 hours remaining, 207.691406 MB of memory in use. ENERGY: 128640 599.1737 1620.7718 1770.0547 88.3789 -220751.3558 19661.1125 107.6650 0.0000 31125.3688 -165778.8305 269.9353 -196904.1992 -165682.0210 269.3339 -356.9526 -321.0932 549891.3704 -7.2927 -7.1465 PRESSURE: 128680 -117.194 1.57951 66.6042 44.3954 -3.3437 -78.1727 77.3639 -153.432 -113.154 GPRESSURE: 128680 -53.6111 24.0794 138.241 -42.182 41.0949 -108.764 54.553 -123.931 -104.855 PRESSAVG: 128680 99.0198 29.1649 45.8832 72.6559 29.7955 201.168 41.5855 87.2532 -107.734 GPRESSAVG: 128680 101.808 28.7018 56.8587 73.1283 29.2288 215.575 31.574 79.9546 -109.871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128680 CPU: 338.355, 0.00255756/step Wall: 338.355, 0.00255756/step, 0.000227339 hours remaining, 207.691406 MB of memory in use. ENERGY: 128680 540.3663 1583.0071 1773.4455 91.5669 -220830.1947 19910.1173 95.3959 0.0000 31041.2958 -165795.0000 269.2062 -196836.2957 -165708.7111 269.5689 -77.8974 -39.1237 549697.8296 7.0271 7.0554 PRESSURE: 128720 74.5122 -24.2944 -124.41 44.8645 -45.5304 57.27 -50.8256 16.069 -289.231 GPRESSURE: 128720 128.876 -29.0225 -113.273 -1.95081 8.51719 51.4969 -20.0471 48.6402 -296.285 PRESSAVG: 128720 160.816 -46.9436 -76.7585 -4.50863 105.635 74.4515 -42.671 17.7056 -175.961 GPRESSAVG: 128720 159.264 -48.1988 -79.8676 -5.02352 104.301 63.7475 -34.9676 24.6438 -173.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128720 CPU: 338.458, 0.00257797/step Wall: 338.458, 0.00257797/step, 0.000200509 hours remaining, 207.691406 MB of memory in use. ENERGY: 128720 532.4403 1651.4464 1765.5039 97.2874 -220854.9250 19929.7982 98.5859 0.0000 31042.9508 -165736.9121 269.2206 -196779.8630 -165652.6457 269.0529 -86.7498 -52.9641 550462.2100 30.1635 30.0518 PRESSURE: 128760 164.948 217.445 79.5372 324.887 41.6589 -84.5213 199.137 -66.6676 -110.439 GPRESSURE: 128760 184.531 212.929 76.9246 293.03 71.3247 -59.4865 225.747 -78.7531 -52.0933 PRESSAVG: 128760 40.2384 4.31888 82.5788 102.001 -40.905 79.4927 189.379 70.0291 -50.9102 GPRESSAVG: 128760 36.3396 0.237928 78.7233 104.947 -34.9127 77.7843 189.464 61.7876 -54.1236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128760 CPU: 338.561, 0.00256347/step Wall: 338.561, 0.00256347/step, 0.000170898 hours remaining, 207.691406 MB of memory in use. ENERGY: 128760 555.8007 1634.1055 1763.9835 88.0293 -220898.8200 19935.5502 102.5078 0.0000 31102.2940 -165716.5490 269.7352 -196818.8429 -165631.4066 268.8442 32.0561 67.9207 549978.2532 -17.1923 -17.5656 PRESSURE: 128800 -156.692 141.479 -88.9219 170.566 -194.527 60.9326 -34.745 67.8172 50.2853 GPRESSURE: 128800 -131.443 191.072 -60.3577 193.276 -139.345 70.6032 -28.2454 86.2847 62.8434 PRESSAVG: 128800 110.385 65.3847 31.9412 148.581 15.7561 21.2587 128.19 41.6526 -102.137 GPRESSAVG: 128800 116.455 67.7712 38.8408 143.714 9.74491 22.952 121.782 50.8077 -101.131 TIMING: 128800 CPU: 338.663, 0.0025564/step Wall: 338.663, 0.0025564/step, 0.000142022 hours remaining, 207.691406 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: 128800 544.3312 1640.5144 1761.4957 83.2841 -220995.4154 19841.0371 98.3304 0.0000 31431.2346 -165595.1879 272.5880 -197026.4225 -165507.4148 270.5350 -100.3114 -69.3147 550907.7759 8.0016 8.3563 PRESSURE: 128840 -129.274 11.3011 -226.497 -74.0169 -106.196 169.948 -172.708 163.156 -216.777 GPRESSURE: 128840 -104.813 54.2825 -159.62 -123.702 -100.755 161.721 -170.633 180.068 -137.123 PRESSAVG: 128840 50.7966 -1.82273 -87.7698 -43.7411 -86.2618 74.7871 -39.878 68.7825 11.4922 GPRESSAVG: 128840 45.7826 -3.77006 -92.2791 -37.598 -84.2101 75.0718 -27.0625 66.1147 14.9421 TIMING: 128840 CPU: 338.765, 0.00255543/step Wall: 338.765, 0.00255543/step, 0.000113575 hours remaining, 207.691406 MB of memory in use. ENERGY: 128840 522.6220 1603.0741 1744.8596 88.8223 -220496.1091 19793.7887 104.5318 0.0000 30961.1451 -165677.2655 268.5111 -196638.4106 -165591.1541 270.3258 -150.7488 -114.2305 551929.2508 -7.9910 -7.8285 PRESSURE: 128880 -74.4533 10.7724 26.7133 -136.395 15.02 114.565 -2.78464 35.8205 -37.1608 GPRESSURE: 128880 -46.4918 52.5334 72.219 -86.9146 46.5338 189.775 24.4792 52.2268 17.6272 PRESSAVG: 128880 8.55624 -0.100346 -123.273 -110.869 -35.5426 245.977 -116.247 209.061 -39.1646 GPRESSAVG: 128880 7.17979 -1.16132 -118.288 -109.822 -33.719 242.166 -129.602 207.294 -39.8759 TIMING: 128880 CPU: 338.868, 0.00255596/step Wall: 338.868, 0.00255596/step, 8.51988e-05 hours remaining, 207.691406 MB of memory in use. ENERGY: 128880 545.8342 1649.4506 1760.7210 82.9032 -221009.6197 20016.2374 104.3672 0.0000 31194.1287 -165655.9775 270.5317 -196850.1062 -165573.2922 270.2635 -32.1980 5.8897 551615.6780 -22.0503 -22.1384 PRESSURE: 128920 15.2404 -120.311 -128.2 -226.769 18.2514 167.364 -231.675 50.672 192.338 GPRESSURE: 128920 77.7973 -37.4983 -125.698 -230.711 4.7097 195.718 -283.82 31.0942 235.29 PRESSAVG: 128920 -54.0143 -18.2751 -48.4066 -149.765 -99.8531 166.904 -121.879 73.7351 131.277 GPRESSAVG: 128920 -51.6285 -15.3097 -46.76 -153.115 -98.5517 166.065 -126.255 78.5754 126.834 TIMING: 128920 CPU: 338.97, 0.00256435/step Wall: 338.97, 0.00256435/step, 5.69855e-05 hours remaining, 207.691406 MB of memory in use. ENERGY: 128920 528.8815 1608.8427 1759.1077 99.4898 -220814.9414 20034.7935 102.8724 0.0000 31060.1699 -165620.7839 269.3699 -196680.9538 -165535.6553 270.2740 75.2767 105.9322 551460.1612 -7.5302 -7.7821 PRESSURE: 128960 116.304 50.4987 75.0309 -93.4083 -142.59 106.373 28.8688 4.23043 58.0359 GPRESSURE: 128960 162.501 95.4271 145.018 -116.387 -131.628 142.02 34.3278 4.89904 108.926 PRESSAVG: 128960 39.4577 15.3776 -66.9467 -117.637 -173.988 116.749 -153.182 -0.984043 35.9061 GPRESSAVG: 128960 45.5741 12.9882 -69.1561 -114.239 -179.64 128.585 -138.629 -3.19612 36.3527 TIMING: 128960 CPU: 339.073, 0.00256143/step Wall: 339.073, 0.00256143/step, 2.84604e-05 hours remaining, 207.691406 MB of memory in use. ENERGY: 128960 542.2166 1672.5192 1765.0293 90.5959 -220928.3924 20003.8909 95.2335 0.0000 31129.1533 -165629.7537 269.9682 -196758.9069 -165543.3888 269.5256 10.5831 46.5999 550985.5947 -32.8746 -32.5711 PRESSURE: 129000 106.378 91.1249 -32.0713 13.1505 -289.706 157.599 0.739996 126.7 -151.597 GPRESSURE: 129000 95.0754 40.1556 -45.1586 -12.0974 -226.662 116.318 -7.6035 61.5829 -120.4 PRESSAVG: 129000 141.27 46.4451 40.0998 -68.2222 -88.4316 65.6847 39.2546 -2.50385 26.1534 GPRESSAVG: 129000 132.275 46.156 38.1184 -75.074 -87.088 62.5382 28.3064 6.08702 31.4931 TIMING: 129000 CPU: 339.177, 0.00260398/step Wall: 339.177, 0.00260398/step, 0 hours remaining, 207.691406 MB of memory in use. ENERGY: 129000 556.8403 1659.2963 1743.6174 95.9699 -220667.5472 19860.3216 102.8618 0.0000 30992.7419 -165655.8979 268.7851 -196648.6398 -165565.6554 269.6976 -111.6420 -83.9957 550926.2369 26.3306 25.5601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 274 TCL: Setting parameter langevinpistontemp to 274 TCL: Running for 600 steps PRESSURE: 129000 105.391 91.4711 -30.4138 13.4967 -291.7 158.237 2.39747 127.338 -157.872 GPRESSURE: 129000 94.4164 40.7498 -45.3726 -11.5032 -225.778 115.886 -7.81758 61.1503 -120.083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 129000 556.8403 1659.2963 1743.6174 95.9699 -220667.5472 19860.3216 102.8618 0.0000 30991.8117 -165656.8283 268.7771 -196648.6400 -165570.1816 268.7771 -114.7270 -83.8150 550926.2369 -114.7270 -83.8150 PRESSURE: 129040 -156.179 129.807 51.5497 70.7421 -165.821 -63.3141 113.279 -52.1154 251.677 GPRESSURE: 129040 -73.2673 185.61 125.046 -4.87791 -116.464 -31.7218 -37.5795 -97.8301 221.424 PRESSAVG: 129040 6.18205 101.193 57.2448 34.0368 -43.6958 -43.6869 104.994 -54.7715 -16.8462 GPRESSAVG: 129040 17.5893 106.946 61.8154 39.0654 -43.5933 -39.6053 105.718 -62.1776 -28.5635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129040 CPU: 339.323, 0.00255599/step Wall: 339.323, 0.00255599/step, 0.000397599 hours remaining, 207.691406 MB of memory in use. ENERGY: 129040 521.6843 1609.9951 1763.4273 97.4691 -220988.6402 19892.0362 94.3743 0.0000 31261.2586 -165748.3954 271.1138 -197009.6540 -165660.1690 269.1301 -23.4409 10.5642 550499.9888 -18.1200 -18.1891 PRESSURE: 129080 -102.094 68.4348 -157.242 18.0333 -2.63951 88.4621 -52.7497 108.091 143.208 GPRESSURE: 129080 -95.3995 63.2224 -135.97 -12.7855 34.7647 -26.7933 -56.6382 154.903 199.648 PRESSAVG: 129080 40.7323 110.109 -9.69195 51.6502 -176.805 -31.0394 83.6886 -6.00771 -22.4196 GPRESSAVG: 129080 34.3719 110.539 -19.4552 43.9521 -176.408 -43.7062 89.7872 -0.104232 -16.9761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129080 CPU: 339.425, 0.00255544/step Wall: 339.425, 0.00255544/step, 0.000369118 hours remaining, 207.691406 MB of memory in use. ENERGY: 129080 554.3535 1647.7295 1770.7377 90.0670 -221011.7645 19963.6271 108.8068 0.0000 31110.0661 -165766.3768 269.8026 -196876.4429 -165678.8089 269.5524 12.8250 46.3376 549861.2338 -52.8307 -53.0039 PRESSURE: 129120 60.7718 17.6625 -117.15 8.45236 20.1354 -110.383 53.6278 -86.0017 256.525 GPRESSURE: 129120 133.12 -42.4685 -119.479 39.289 84.2564 -67.8872 121.318 -124.03 215.862 PRESSAVG: 129120 -82.6331 67.2561 -99.6673 32.7593 -132.826 31.6929 32.0234 58.4172 182.408 GPRESSAVG: 129120 -90.7283 61.8312 -98.7372 35.9292 -125.783 52.4656 36.0094 40.2535 183.196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129120 CPU: 339.527, 0.00256733/step Wall: 339.527, 0.00256733/step, 0.00034231 hours remaining, 207.691406 MB of memory in use. ENERGY: 129120 530.9543 1649.4670 1756.9183 90.4908 -221195.0225 20205.8497 111.3722 0.0000 31091.2013 -165758.7690 269.6390 -196849.9703 -165669.6834 268.9825 112.4773 144.4126 549754.7011 -11.0172 -11.1049 PRESSURE: 129160 -265.717 56.7509 -105.396 75.5029 -247.2 -8.52786 97.1906 -6.63231 119.574 GPRESSURE: 129160 -308.477 99.3568 -109.012 76.456 -202.081 10.342 37.0421 -63.0095 205.648 PRESSAVG: 129160 -85.3067 101.854 -115.8 109.841 -61.5754 -111.032 72.4955 -101.869 89.4024 GPRESSAVG: 129160 -79.3772 94.9338 -104.155 120.701 -70.2112 -119.199 67.1094 -97.5384 92.0056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129160 CPU: 339.63, 0.00255618/step Wall: 339.63, 0.00255619/step, 0.000312423 hours remaining, 207.691406 MB of memory in use. ENERGY: 129160 547.9852 1635.8306 1741.4475 89.2867 -220877.2838 19899.0312 106.6697 0.0000 31146.3173 -165710.7157 270.1170 -196857.0329 -165628.7345 270.7931 -131.1144 -101.6366 549800.8105 -19.1599 -19.1943 PRESSURE: 129200 -161.425 -33.9173 -16.1058 0.617322 -101.175 40.2735 127.539 34.1582 146.744 GPRESSURE: 129200 -144.571 -39.5862 29.779 -21.0404 -43.6337 39.8877 81.5419 -26.4709 165.97 PRESSAVG: 129200 -53.1925 48.0945 -139.723 68.465 -207.009 40.5558 30.6992 32.2906 82.3308 GPRESSAVG: 129200 -53.7356 58.2978 -132.711 59.3925 -202.873 36.2632 19.3001 45.2766 79.3117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129200 CPU: 339.732, 0.00256523/step Wall: 339.732, 0.00256523/step, 0.000285025 hours remaining, 207.691406 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: 129200 562.0575 1661.0284 1765.4125 101.7871 -220800.8038 19912.6628 107.7842 0.0000 31007.9459 -165682.1254 268.9170 -196690.0713 -165597.8162 269.0058 -38.6185 -7.4113 549646.1776 -59.2904 -59.0991 PRESSURE: 129240 -113.916 10.5042 -79.4873 60.6003 159.793 -31.7244 -29.4295 13.3098 165.645 GPRESSURE: 129240 -74.622 35.6314 -0.609867 108.884 213.451 -53.7702 -88.4217 14.732 164.474 PRESSAVG: 129240 -107.932 163.636 -88.9051 208.723 139.082 18.4726 18.8875 39.5147 41.1725 GPRESSAVG: 129240 -107.258 178.945 -102.22 201.247 136.051 18.0796 32.568 38.6445 43.3782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129240 CPU: 339.834, 0.0025484/step Wall: 339.834, 0.0025484/step, 0.00025484 hours remaining, 207.691406 MB of memory in use. ENERGY: 129240 513.3240 1626.6486 1763.1369 112.0672 -220980.8978 20003.4709 100.5743 0.0000 31223.4168 -165638.2591 270.7857 -196861.6759 -165555.6294 270.2875 70.5075 101.1011 548559.7434 24.1074 24.0570 PRESSURE: 129280 -221.665 132.962 16.1029 202.929 228.372 27.2976 -62.7018 91.8826 275.064 GPRESSURE: 129280 -178.799 49.277 -47.541 229.581 246.407 -6.44953 8.57811 121.064 314.691 PRESSAVG: 129280 -113.8 60.1205 -40.2806 121.653 26.2687 -78.7124 -62.9246 -20.4766 72.5388 GPRESSAVG: 129280 -110.074 37.8724 -42.1015 132.786 30.528 -79.7462 -65.65 -31.296 64.6636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129280 CPU: 339.936, 0.00254746/step Wall: 339.936, 0.00254746/step, 0.000226441 hours remaining, 207.691406 MB of memory in use. ENERGY: 129280 532.1374 1640.8973 1743.5162 95.8672 -221103.9478 19986.6192 100.6603 0.0000 31371.0527 -165633.1975 272.0660 -197004.2502 -165547.8753 270.8273 93.9236 127.4329 548198.0581 -4.9975 -4.9607 PRESSURE: 129320 63.1285 34.1703 -88.634 70.0658 390.293 139.117 -217.545 205.197 -11.4589 GPRESSURE: 129320 82.2948 79.6835 -126.845 66.243 421.694 142.406 -129.611 206.48 41.5697 PRESSAVG: 129320 -46.8652 123.619 23.8224 176.536 118.658 54.6943 -69.1339 116.836 -46.3793 GPRESSAVG: 129320 -50.4353 128.572 25.4158 170.385 118.961 55.062 -72.2815 120.351 -42.6417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129320 CPU: 340.038, 0.00254859/step Wall: 340.038, 0.00254859/step, 0.000198224 hours remaining, 207.949219 MB of memory in use. ENERGY: 129320 558.4800 1633.9785 1757.4056 93.1520 -220831.3306 19910.6955 101.9310 0.0000 31143.4125 -165632.2754 270.0918 -196775.6880 -165548.5107 270.2717 147.3210 181.8529 548424.8714 8.4712 8.6281 PRESSURE: 129360 -159.361 -30.7858 -50.2832 -0.785741 -224.11 141.727 -136.515 190.961 60.3304 GPRESSURE: 129360 -101.96 -96.8123 26.8467 39.2008 -143.288 133.396 -230.123 283.114 15.1221 PRESSAVG: 129360 -19.6335 -8.95083 15.2189 16.8685 14.702 71.7601 -102.549 135.504 -83.3563 GPRESSAVG: 129360 -17.4925 -9.91599 15.1143 21.225 17.1047 69.8991 -104.258 130.789 -88.2802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129360 CPU: 340.141, 0.00256695/step Wall: 340.141, 0.00256696/step, 0.00017113 hours remaining, 207.949219 MB of memory in use. ENERGY: 129360 542.5507 1647.4790 1745.1025 97.1370 -220352.0812 19619.3944 115.1269 0.0000 31037.2502 -165548.0405 269.1711 -196585.2907 -165457.3373 270.4718 -107.7136 -76.7087 549699.5874 -29.4293 -29.5560 PRESSURE: 129400 -175.376 104.073 -113.094 99.9699 202.147 107.468 -65.9735 105.366 -401.145 GPRESSURE: 129400 -114.489 114.071 -124.287 176.019 274.939 70.9564 -26.6675 164.902 -434.669 PRESSAVG: 129400 -33.1105 -13.9857 6.57337 -2.67501 90.0518 110.691 -12.5014 125.944 -70.894 GPRESSAVG: 129400 -35.5715 -9.985 5.12878 -7.87356 91.2022 118.67 -8.84051 136.476 -68.7337 TIMING: 129400 CPU: 340.243, 0.002554/step Wall: 340.243, 0.002554/step, 0.000141889 hours remaining, 207.949219 MB of memory in use. ENERGY: 129400 562.8333 1660.1520 1759.9476 86.0830 -220545.6009 19645.9400 105.7958 0.0000 31155.3889 -165569.4604 270.1957 -196724.8493 -165486.3754 270.5828 -124.7914 -91.4059 550151.0012 -4.6509 -4.3677 PRESSURE: 129440 -4.42088 -29.4161 -38.7451 26.3433 -107.94 -8.87031 87.469 -36.4897 90.263 GPRESSURE: 129440 33.4175 46.9352 -1.25529 -7.722 -94.0385 -43.951 38.0199 45.7938 131.696 PRESSAVG: 129440 6.28097 34.4564 9.18948 59.4177 109.949 38.9486 99.8922 16.0475 -49.1433 GPRESSAVG: 129440 3.96816 33.2552 8.4268 62.5032 111.64 29.1413 97.3158 17.0996 -48.6756 TIMING: 129440 CPU: 340.345, 0.00255259/step Wall: 340.345, 0.00255259/step, 0.000113448 hours remaining, 207.949219 MB of memory in use. ENERGY: 129440 526.0458 1615.6800 1762.2298 91.1918 -220780.7332 19755.4010 107.2731 0.0000 31401.3675 -165521.5441 272.3289 -196922.9116 -165431.2608 270.2785 -7.3659 23.6917 549707.9237 22.3622 22.3109 PRESSURE: 129480 50.7125 21.4129 45.3156 101.138 -66.9284 5.99086 205.382 -5.12386 93.8106 GPRESSURE: 129480 44.1512 -34.6415 105.603 158.038 8.50378 -34.3099 178.904 76.0479 114.445 PRESSAVG: 129480 44.5322 38.4106 -25.1052 113.781 -12.9825 125.456 120.784 107.119 24.1608 GPRESSAVG: 129480 45.6486 30.0355 -26.3564 115.44 -16.5934 134.502 122.389 102.677 28.0226 TIMING: 129480 CPU: 340.447, 0.00255804/step Wall: 340.447, 0.00255803/step, 8.52678e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 129480 525.9149 1627.5852 1764.4880 98.9200 -220867.0333 19919.1967 108.9130 0.0000 31254.6080 -165567.4075 271.0562 -196822.0155 -165480.2753 270.2365 25.8649 55.7001 548983.4827 18.5701 19.0259 PRESSURE: 129520 -66.5894 -46.6267 -97.5802 -15.6029 -254.811 -51.6162 83.895 -65.2483 -32.4949 GPRESSURE: 129520 -19.4438 -14.2985 -138.432 -78.9874 -223.461 -74.332 45.4194 -70.7389 -14.1009 PRESSAVG: 129520 87.1636 -55.3783 -65.5336 -6.41945 -123.415 -39.7735 107.177 -53.5763 153.385 GPRESSAVG: 129520 90.294 -59.8839 -68.8177 3.95783 -123.929 -42.0455 105.635 -58.7019 149.845 TIMING: 129520 CPU: 340.55, 0.00255899/step Wall: 340.55, 0.00255899/step, 5.68665e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 129520 559.1313 1628.3718 1755.6117 94.0708 -220590.7527 19766.2457 109.5668 0.0000 31062.6226 -165615.1319 269.3912 -196677.7546 -165533.3345 269.7266 -117.9652 -85.6685 549437.1764 39.0444 38.7369 PRESSURE: 129560 -129.831 155.113 208.839 93.826 -126.596 -142.293 264.623 -160.596 -119.875 GPRESSURE: 129560 -127.204 141.741 216.949 123.095 -50.2015 -153.465 318.578 -132.442 -96.5524 PRESSAVG: 129560 60.3808 105.307 27.7765 103.998 -63.142 -43.6208 161.339 -53.6887 -70.8155 GPRESSAVG: 129560 61.6432 115.433 41.3999 95.2023 -61.1155 -51.3917 153.971 -49.6027 -74.4839 TIMING: 129560 CPU: 340.652, 0.00255019/step Wall: 340.652, 0.00255019/step, 2.83355e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 129560 542.4345 1581.9791 1758.6861 87.1140 -220433.0752 19624.6316 99.6279 0.0000 31140.0466 -165598.5554 270.0626 -196738.6020 -165511.0560 270.5580 -125.4338 -91.3194 549230.5400 -24.5256 -24.6521 PRESSURE: 129600 -60.7736 150.424 166.65 51.1724 158.067 -36.9061 100.016 -148.045 185.704 GPRESSURE: 129600 6.18474 157.522 155.686 95.653 162.826 8.24486 62.3014 -189.234 210.413 PRESSAVG: 129600 8.75655 98.1194 36.2949 2.15767 -38.2108 3.93727 13.8097 -58.4799 24.6499 GPRESSAVG: 129600 13.511 94.6301 38.5367 4.88062 -43.3956 14.0555 22.0636 -65.7618 25.2742 TIMING: 129600 CPU: 340.754, 0.00254509/step Wall: 340.754, 0.00254508/step, 0 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: 129600 532.0184 1666.4910 1760.6361 88.4403 -220852.2428 19993.6412 104.3161 0.0000 31094.6607 -165612.0390 269.6690 -196706.6997 -165524.9296 270.3543 94.3324 126.4748 548652.1188 -1.6014 -1.5368 TCL: Setting parameter langevintemp to 275 TCL: Setting parameter langevinpistontemp to 275 TCL: Running for 600 steps PRESSURE: 129600 -62.5072 149.112 163.549 49.8613 163.033 -36.6029 96.9151 -147.742 192.066 GPRESSURE: 129600 5.85658 156.685 155.466 94.8159 163.005 8.05668 62.081 -189.423 210.644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 129600 532.0184 1666.4910 1760.6361 88.4403 -220852.2427 19993.6413 104.3161 0.0000 31093.6988 -165613.0008 269.6607 -196706.6995 -165527.2203 269.6607 97.5304 126.5017 548652.1188 97.5304 126.5017 PRESSURE: 129640 -43.5197 100.193 174.365 106.68 228.425 63.2255 104.128 -85.461 -155.424 GPRESSURE: 129640 11.7457 73.8317 127.593 92.7082 201.314 8.85204 121.928 -137.986 -71.6341 PRESSAVG: 129640 -29.789 86.0856 89.9791 34.3084 58.5453 3.54149 23.9534 -128.461 -47.6385 GPRESSAVG: 129640 -36.0549 86.1645 81.1026 29.3225 62.4112 -0.939582 27.1895 -118.082 -43.967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129640 CPU: 340.862, 0.00256368/step Wall: 340.862, 0.00256368/step, 0.000398794 hours remaining, 207.949219 MB of memory in use. ENERGY: 129640 518.8781 1639.9202 1774.6525 81.1760 -220757.4448 19827.0192 112.3836 0.0000 31162.1411 -165641.2742 270.2542 -196803.4153 -165556.6291 269.6593 9.8270 47.1419 548417.1428 -6.2941 -5.8702 PRESSURE: 129680 -221.139 -97.0804 -13.9287 -35.0941 -45.0906 120.337 -40.5312 -31.7829 -71.0649 GPRESSURE: 129680 -122.009 -135.217 -32.6746 -58.8915 -56.0758 113.913 -32.209 49.6788 -61.2045 PRESSAVG: 129680 -26.6422 35.4012 -40.8706 75.0896 53.8329 130.105 -85.0783 -24.7399 -86.4596 GPRESSAVG: 129680 -24.0603 50.4526 -39.1141 73.2981 50.7725 127.145 -85.999 -25.1498 -86.0833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129680 CPU: 340.964, 0.00256531/step Wall: 340.964, 0.00256531/step, 0.000370545 hours remaining, 207.949219 MB of memory in use. ENERGY: 129680 558.9663 1605.3199 1759.2750 83.7675 -220723.8543 19870.7278 105.3488 0.0000 31208.2778 -165532.1712 270.6544 -196740.4490 -165442.6477 270.4502 -112.4315 -79.7631 548728.8362 -19.7563 -19.7904 PRESSURE: 129720 -170.688 -117.735 70.1716 -42.6906 71.7552 81.7533 104.232 41.4692 -31.6196 GPRESSURE: 129720 -116.744 -76.9255 90.7687 -159.085 107.259 8.09285 109.952 75.6302 -17.118 PRESSAVG: 129720 -33.052 9.69187 18.4714 70.3645 92.0101 7.97906 19.3509 -91.713 -86.4437 GPRESSAVG: 129720 -35.1926 8.00229 23.1838 69.8297 93.7332 13.8846 16.3294 -97.414 -86.3488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129720 CPU: 341.067, 0.00256241/step Wall: 341.067, 0.00256241/step, 0.000341654 hours remaining, 207.949219 MB of memory in use. ENERGY: 129720 526.6779 1596.5594 1776.2640 90.3017 -220738.1473 19826.7068 107.7960 0.0000 31332.3874 -165481.4542 271.7307 -196813.8416 -165396.0256 270.7862 -43.5173 -8.8678 548293.7525 -9.1619 -9.2694 PRESSURE: 129760 294.628 -133.248 10.7619 -62.3052 395.35 34.905 90.3541 66.9548 -17.2069 GPRESSURE: 129760 342.026 -164.901 84.116 -24.4884 418.074 15.9109 -1.1713 96.7227 21.5485 PRESSAVG: 129760 27.2084 13.8818 32.1291 97.604 119.415 36.0838 94.3448 32.6947 -52.4145 GPRESSAVG: 129760 29.5621 0.852229 31.1518 102.42 118.608 26.7427 94.5652 38.702 -54.2072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129760 CPU: 341.17, 0.00256581/step Wall: 341.17, 0.00256581/step, 0.000313599 hours remaining, 207.949219 MB of memory in use. ENERGY: 129760 496.2847 1618.0531 1767.1787 85.2058 -220735.8052 20006.9980 110.4228 0.0000 31170.8526 -165480.8096 270.3298 -196651.6621 -165395.2702 270.5822 224.2572 260.5495 547810.8361 31.4030 31.3208 PRESSURE: 129800 37.7878 7.12164 -117.275 75.9193 -57.1054 -178.188 -69.7713 -120.521 -182.677 GPRESSURE: 129800 70.9348 38.9954 -53.1826 85.8535 -42.3561 -174.493 3.4109 -145.725 -128.442 PRESSAVG: 129800 35.5639 -78.369 -114.306 -10.7736 135.214 -96.4232 -48.3345 -45.2573 -101.316 GPRESSAVG: 129800 30.5537 -68.3677 -107.53 -15.196 135.626 -91.8016 -47.8441 -47.6183 -97.6231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129800 CPU: 341.273, 0.00258483/step Wall: 341.273, 0.00258483/step, 0.000287203 hours remaining, 207.949219 MB of memory in use. ENERGY: 129800 569.1857 1600.1175 1769.6310 87.5430 -220508.2775 19892.6781 107.2767 0.0000 31070.0961 -165411.7495 269.4560 -196481.8456 -165326.7955 270.8245 -67.3315 -33.2877 548725.4983 23.1542 22.8524 PRESSURE: 129840 -309.92 -93.5111 -1.82561 -4.85222 -245.425 -72.5223 3.96338 -34.1416 -418.898 GPRESSURE: 129840 -273.065 -132.386 8.52971 8.6153 -217.836 -77.8413 -3.20013 -29.9246 -373.772 PRESSAVG: 129840 -38.1681 14.195 38.5678 95.4743 -39.1741 -47.4717 56.958 9.21171 -56.8762 GPRESSAVG: 129840 -36.3618 6.60122 39.4121 101.793 -41.3841 -41.4567 48.8743 9.94966 -56.6095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129840 CPU: 341.375, 0.00256115/step Wall: 341.375, 0.00256115/step, 0.000256115 hours remaining, 207.949219 MB of memory in use. ENERGY: 129840 566.5604 1553.3078 1771.9054 91.1631 -220456.9420 19592.7981 106.7694 0.0000 31438.4251 -165336.0128 272.6503 -196774.4378 -165251.9791 271.4250 -324.7476 -288.2242 550030.6895 -44.7395 -44.7852 PRESSURE: 129880 45.94 -32.4536 -141.069 -17.4496 191.666 -47.2653 -104.928 -85.1052 -44.2859 GPRESSURE: 129880 127.113 -62.0229 -92.9045 80.7166 175.751 1.96099 -119.666 -151.107 -14.6279 PRESSAVG: 129880 5.65392 -13.8508 -28.2119 46.885 174.095 -75.91 0.277577 -84.6563 -104.365 GPRESSAVG: 129880 5.91009 -6.99284 -42.1093 41.6586 172.859 -70.8675 12.5356 -91.0837 -103.357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129880 CPU: 341.478, 0.00256809/step Wall: 341.478, 0.00256809/step, 0.000228275 hours remaining, 207.949219 MB of memory in use. ENERGY: 129880 553.8352 1580.3931 1784.5102 89.2024 -220742.6137 20134.7553 103.3844 0.0000 31226.3396 -165270.1936 270.8110 -196496.5331 -165188.8491 272.0246 64.4399 96.0788 549960.4720 25.1281 25.1374 PRESSURE: 129920 -176.673 -117.11 -30.1206 -142.493 150.544 39.0375 -25.7212 70.7389 -69.1849 GPRESSURE: 129920 -146.071 -35.4086 63.3933 -138.179 192.789 34.0872 -75.3901 8.60596 -44.4186 PRESSAVG: 129920 -147.437 71.5395 -77.1779 61.8169 162.651 -39.295 -46.9273 -42.8786 -146.347 GPRESSAVG: 129920 -148.309 66.3772 -74.8923 64.7391 166.039 -50.6952 -54.2396 -38.0364 -148.53 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129920 CPU: 341.581, 0.0025626/step Wall: 341.581, 0.0025626/step, 0.000199314 hours remaining, 207.949219 MB of memory in use. ENERGY: 129920 539.7848 1605.8164 1788.5421 92.1367 -220852.9180 19994.3482 105.6499 0.0000 31461.8068 -165264.8331 272.8531 -196726.6399 -165175.4794 270.7955 -31.7713 0.7664 550534.8204 -43.7110 -43.6000 PRESSURE: 129960 12.737 55.6141 -41.3084 -73.1639 13.7113 -8.57413 -92.4376 68.8188 54.7074 GPRESSURE: 129960 71.4574 77.8015 -1.79065 -106.598 -26.8692 -51.3161 -72.4439 73.5812 139.463 PRESSAVG: 129960 -30.4111 53.6767 -6.85823 -22.134 30.518 -22.8226 -38.8993 27.2858 -1.58577 GPRESSAVG: 129960 -27.0353 59.2406 -8.82336 -32.44 33.0294 -17.1102 -28.3641 29.8228 -6.28308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129960 CPU: 341.683, 0.0025594/step Wall: 341.683, 0.0025594/step, 0.000170627 hours remaining, 207.949219 MB of memory in use. ENERGY: 129960 537.2612 1598.0121 1765.6177 89.5848 -220687.6555 19994.2733 112.7602 0.0000 31363.7816 -165226.3646 272.0030 -196590.1463 -165140.4782 272.0383 27.0519 61.3503 549881.6753 -0.4929 -0.0963 PRESSURE: 130000 96.512 5.70404 -192.78 -146.371 -23.7853 83.2608 -211.309 137.499 214.447 GPRESSURE: 130000 120.292 -10.7743 -86.8493 -103.913 61.8689 20.6734 -286.878 144.294 195.367 PRESSAVG: 130000 -11.9416 77.6206 -37.1177 -67.2443 0.680666 32.3153 -75.1471 109.403 90.1982 GPRESSAVG: 130000 -12.3196 73.6072 -32.0622 -58.4368 1.5402 33.7385 -86.5795 105.999 89.7522 TIMING: 130000 CPU: 341.788, 0.00261277/step Wall: 341.788, 0.00261277/step, 0.000145154 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: 130000 550.3311 1611.5121 1741.3558 92.5513 -220669.6525 19957.5042 102.9830 0.0000 31485.3827 -165128.0323 273.0576 -196613.4150 -165038.9980 272.5593 95.7246 125.8427 550602.5646 26.3124 26.3243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE Annealing.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: 130040 -19.1391 -27.5972 -74.2151 -105.204 -258.375 -146.401 -3.24256 -104.114 -21.0744 GPRESSURE: 130040 5.01029 45.0486 -0.776766 -139.603 -184.675 -167.175 -78.2887 26.4283 -27.0094 PRESSAVG: 130040 46.5078 53.1607 -166.045 -57.6963 -78.7732 -1.97678 -123.012 36.4011 132.043 GPRESSAVG: 130040 44.7828 51.8711 -162.846 -62.2464 -79.2184 -6.82329 -123.533 37.7643 134.814 TIMING: 130040 CPU: 341.929, 0.00353089/step Wall: 341.929, 0.00353089/step, 0.000156928 hours remaining, 207.949219 MB of memory in use. ENERGY: 130040 562.9824 1641.6156 1742.0407 92.5661 -220491.7881 19907.1752 109.2574 0.0000 31324.3314 -165111.8193 271.6608 -196436.1507 -165024.0643 272.2100 -99.5294 -68.8913 550711.2468 33.2591 33.4596 PRESSURE: 130080 -366.599 27.8356 47.093 -17.5804 -501.685 -56.1167 110 15.9357 -101.856 GPRESSURE: 130080 -341.109 52.1089 75.3827 -30.9662 -447.572 -83.6542 41.3946 27.5516 -81.2749 PRESSAVG: 130080 14.3232 -71.674 -5.49482 -141.193 -116.156 -44.5636 59.763 6.93829 -80.7019 GPRESSAVG: 130080 13.1308 -78.9487 -4.74932 -148.964 -112.759 -31.9442 66.7521 3.45031 -84.4032 TIMING: 130080 CPU: 342.031, 0.00256165/step Wall: 342.031, 0.00256166/step, 8.53885e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 130080 531.0525 1631.2945 1772.7048 87.4750 -219969.5019 19420.0268 110.1742 0.0000 31346.3424 -165070.4316 271.8517 -196416.7741 -164986.4169 271.9950 -323.3799 -289.9855 551980.6897 -60.8450 -61.3438 PRESSURE: 130120 149.991 5.61263 -80.7605 17.7464 -110.565 -161.086 -48.7904 -96.1848 -164.609 GPRESSURE: 130120 145.391 -11.8838 19.5417 -38.3022 -54.0085 -173.15 -58.2408 -109.672 -118.088 PRESSAVG: 130120 32.5045 -60.175 -103.567 -67.8535 -65.1027 -81.9239 -54.2092 2.95989 63.2446 GPRESSAVG: 130120 36.984 -63.1414 -108.588 -54.5886 -66.1849 -83.7126 -53.2362 -0.617756 60.8962 TIMING: 130120 CPU: 342.134, 0.00256653/step Wall: 342.134, 0.00256653/step, 5.70341e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 130120 535.6647 1611.0011 1772.8544 96.0843 -220316.0571 19819.7828 105.3837 0.0000 31365.4702 -165009.8158 272.0176 -196375.2860 -164922.2389 272.1816 -41.7281 -8.9020 550393.7607 10.2155 10.5651 PRESSURE: 130160 7.09829 98.2874 -163.199 135.536 -130.566 -62.4957 -135.352 -12.483 53.3977 GPRESSURE: 130160 21.5023 55.4209 -197.791 79.6581 -44.0873 -37.1468 -44.8856 16.4823 59.4623 PRESSAVG: 130160 46.3401 -36.512 -13.287 -7.07855 -63.4578 -68.8058 19.8095 -13.2566 -36.9149 GPRESSAVG: 130160 43.5831 -29.2505 -9.2909 -9.49257 -63.0746 -75.8766 11.348 -14.0004 -32.8822 TIMING: 130160 CPU: 342.237, 0.00258474/step Wall: 342.237, 0.00258475/step, 2.87194e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 130160 569.7961 1635.0116 1774.7070 94.1237 -220486.2214 19942.4869 111.1583 0.0000 31325.0486 -165033.8892 271.6671 -196358.9378 -164946.4615 272.1937 -23.3567 12.2924 550874.7278 -18.0108 -17.4579 PRESSURE: 130200 153.689 -38.4638 83.6361 84.4545 356.398 -203.744 54.3783 -174.318 -9.98059 GPRESSURE: 130200 220.927 -41.9244 61.6268 121.901 358.302 -187.713 92.1655 -229.578 19.8857 PRESSAVG: 130200 53.0637 -46.7139 -77.9253 32.6103 149.573 -112.878 -76.4788 -75.8032 -211.743 GPRESSAVG: 130200 53.3054 -31.6914 -80.5964 33.0066 149.324 -112.006 -67.2795 -73.8832 -212.534 TIMING: 130200 CPU: 342.34, 0.00257468/step Wall: 342.34, 0.00257468/step, 0 hours remaining, 207.949219 MB of memory in use. ENERGY: 130200 545.1218 1658.1568 1758.0287 83.0827 -220492.7520 19873.8415 107.6897 0.0000 31404.2132 -165062.6176 272.3536 -196466.8308 -164976.2320 271.9792 166.7020 199.7050 549123.1382 -3.0356 -3.3015 TCL: Setting parameter langevintemp to 276 TCL: Setting parameter langevinpistontemp to 276 TCL: Running for 600 steps PRESSURE: 130200 152.231 -34.5826 81.1949 88.3356 357.121 -204.231 51.937 -174.806 -8.64449 GPRESSURE: 130200 220.647 -42.5261 61.9323 121.299 358.354 -187.753 92.4711 -229.619 19.5631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 130200 545.1218 1658.1568 1758.0287 83.0827 -220492.7518 19873.8415 107.6897 0.0000 31403.2654 -165063.5651 272.3454 -196466.8306 -164977.7263 272.3454 166.9025 199.5215 549123.1382 166.9025 199.5215 PRESSURE: 130240 -123.092 3.71745 -112.301 122.098 117.29 -77.1848 -200.978 -37.7867 -287.498 GPRESSURE: 130240 -92.5337 85.0876 -105.353 139.841 122.837 -75.663 -221.757 17.3327 -230.983 PRESSAVG: 130240 -30.3264 -10.4372 -83.3573 113.991 34.8049 -146.059 -159.85 -106.713 -41.9708 GPRESSAVG: 130240 -34.0222 -21.9209 -78.3748 112.226 35.3389 -141.73 -166.117 -110.312 -38.989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130240 CPU: 342.449, 0.0025687/step Wall: 342.449, 0.0025687/step, 0.000399575 hours remaining, 207.949219 MB of memory in use. ENERGY: 130240 540.6039 1586.1000 1760.2005 105.1650 -220174.3768 19702.6758 106.5149 0.0000 31323.2685 -165049.8481 271.6516 -196373.1166 -164958.7199 271.1572 -97.7671 -66.8933 550399.5388 -12.4974 -12.5574 PRESSURE: 130280 -12.5759 11.6514 -225.417 120.166 125.535 -4.16598 -349.502 60.1491 159.139 GPRESSURE: 130280 65.453 5.15062 -175.052 209.817 123.016 -37.4452 -244.183 89.2503 184.631 PRESSAVG: 130280 -147.115 -5.62268 -65.0525 98.6284 104.859 -19.4623 -179.654 27.6837 -43.1754 GPRESSAVG: 130280 -142.647 1.28947 -69.6834 96.81 102.638 -27.995 -175.095 42.7599 -45.0105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130280 CPU: 342.552, 0.00257574/step Wall: 342.552, 0.00257574/step, 0.000372051 hours remaining, 207.949219 MB of memory in use. ENERGY: 130280 542.1853 1664.7905 1752.3279 93.8484 -220547.1913 19887.5709 105.6387 0.0000 31398.2014 -165102.6282 272.3015 -196500.8296 -165017.1588 270.9947 90.6992 124.3666 549549.8657 -28.4770 -28.3401 PRESSURE: 130320 123.573 -115.257 -41.907 10.6671 320.568 -87.0124 -96.9305 0.662789 -69.8222 GPRESSURE: 130320 162.142 -73.8367 -55.3382 40.9185 329.321 -9.94112 -19.7297 -26.2981 -20.9043 PRESSAVG: 130320 -39.1253 -15.7719 -54.1702 104.576 39.5628 -64.5026 -147.759 15.2611 51.8705 GPRESSAVG: 130320 -41.7581 -21.0708 -57.0713 110.277 38.0774 -59.6262 -146.669 12.2697 57.1076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130320 CPU: 342.655, 0.0025784/step Wall: 342.655, 0.00257841/step, 0.000343788 hours remaining, 207.949219 MB of memory in use. ENERGY: 130320 536.2592 1650.0938 1766.6278 97.7117 -220770.2684 20086.6151 115.2691 0.0000 31383.2206 -165134.4711 272.1716 -196517.6917 -165057.7332 272.0896 124.7728 156.8527 549869.8609 17.4360 17.8090 PRESSURE: 130360 -203.486 142.038 67.4507 220.45 -179.165 14.4137 70.9739 86.3311 -29.0489 GPRESSURE: 130360 -143.891 160.908 67.9207 274.32 -156.379 -24.0332 50.9667 -33.0465 -15.6367 PRESSAVG: 130360 -114.663 -97.2546 96.5171 3.89826 144.07 -42.654 69.4822 43.3678 -163.69 GPRESSAVG: 130360 -109.255 -95.4526 112.792 3.02361 142.345 -51.102 55.5109 43.7603 -165.714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130360 CPU: 342.758, 0.00256382/step Wall: 342.758, 0.00256382/step, 0.000313355 hours remaining, 207.949219 MB of memory in use. ENERGY: 130360 529.4065 1598.8014 1760.3145 93.0573 -220112.9850 19700.9146 103.4937 0.0000 31102.9321 -165224.0650 269.7408 -196326.9970 -165140.6043 271.9537 -137.2332 -105.3023 550912.8454 -44.7610 -44.2079 PRESSURE: 130400 -55.9093 -22.9762 74.2482 -57.9305 224.788 69.3616 124.589 69.5589 138.581 GPRESSURE: 130400 -22.4217 45.7113 99.0171 -148.15 253.883 103.363 40.4537 -3.38303 163.132 PRESSAVG: 130400 -188.889 -48.9627 -17.3264 -28.7569 71.1562 31.6871 18.4532 63.6267 78.3183 GPRESSAVG: 130400 -186.209 -52.3246 -31.0969 -31.0938 70.3468 31.1558 31.0488 60.5613 75.7407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130400 CPU: 342.86, 0.00256186/step Wall: 342.86, 0.00256186/step, 0.000284652 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: 130400 554.5726 1639.9208 1731.5251 97.1163 -220374.6242 19980.6456 109.0518 0.0000 31133.3350 -165128.4571 270.0044 -196261.7921 -165048.7563 270.4797 102.4864 131.5310 549956.6609 -13.1383 -13.3738 PRESSURE: 130440 -198.214 46.8565 130.278 -67.0661 -187.782 -91.7211 83.0436 -122.926 -200.273 GPRESSURE: 130440 -78.716 95.9546 94.3498 -88.8863 -140.419 -89.2873 81.0827 -137.461 -264.678 PRESSAVG: 130440 90.9954 39.6329 15.3698 -45.3587 46.6562 14.2272 15.2885 -1.26809 -62.2082 GPRESSAVG: 130440 87.2724 42.3102 7.30189 -52.0473 45.2357 27.4763 23.0756 -1.86384 -57.4424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130440 CPU: 342.963, 0.00257194/step Wall: 342.963, 0.00257194/step, 0.000257194 hours remaining, 207.949219 MB of memory in use. ENERGY: 130440 570.4467 1611.6526 1761.1116 90.1107 -219815.6683 19465.8308 109.6436 0.0000 31090.7632 -165116.1092 269.6352 -196206.8724 -165031.6048 271.0788 -195.4232 -161.2710 551248.5715 25.1478 25.0219 PRESSURE: 130480 -17.7484 7.09409 28.7276 -165.103 74.9269 -53.0188 -32.2167 -38.6332 -68.3992 GPRESSURE: 130480 -34.7166 10.4038 60.7728 -186.668 110.007 -27.4081 39.0418 -60.2391 4.6779 PRESSAVG: 130480 24.8829 22.7455 100.479 -129.932 52.6783 -73.4612 39.842 -85.8185 -7.08597 GPRESSAVG: 130480 23.0221 23.1723 105.703 -127.936 56.4086 -72.0188 22.4604 -91.2724 -8.59351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130480 CPU: 343.066, 0.00256916/step Wall: 343.066, 0.00256916/step, 0.00022837 hours remaining, 207.949219 MB of memory in use. ENERGY: 130480 547.5264 1602.7330 1770.7174 88.5085 -220242.2028 19725.0442 113.6283 0.0000 31292.8368 -165101.2082 271.3877 -196394.0450 -165012.3388 270.9199 -3.7402 26.6560 550874.3098 23.4918 23.6124 PRESSURE: 130520 -160.459 -27.573 20.0513 -125.852 -233.006 -6.72733 -12.1189 36.6314 -32.1466 GPRESSURE: 130520 -100.649 35.6345 82.2108 -162.037 -211.901 -11.8774 -14.2163 -42.1872 -17.3754 PRESSAVG: 130520 -44.1336 -36.5293 66.3307 -166.278 31.7222 54.4125 16.9967 93.0034 67.0753 GPRESSAVG: 130520 -39.5929 -37.8135 62.5367 -164.037 32.8674 56.6836 26.4877 98.7314 64.2424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130520 CPU: 343.168, 0.00256834/step Wall: 343.168, 0.00256834/step, 0.00019976 hours remaining, 207.949219 MB of memory in use. ENERGY: 130520 528.8408 1628.3356 1759.6030 90.0511 -220133.0515 19546.2346 112.0971 0.0000 31373.1417 -165094.7476 272.0842 -196467.8893 -165007.9200 271.9271 -141.8704 -109.9753 551904.4309 18.2213 19.1723 PRESSURE: 130560 -227.368 -98.4745 -177.592 -136.467 -44.2328 -77.03 -216.551 -62.2235 -168.514 GPRESSURE: 130560 -229.531 -56.9424 -167.314 -143.142 -28.0107 19.5398 -249.343 -66.3669 -83.4774 PRESSAVG: 130560 -67.9938 -74.9313 -101.089 -135.838 -90.514 -3.95258 -132.32 27.253 27.0785 GPRESSAVG: 130560 -71.2663 -76.3731 -98.0959 -134.764 -90.996 -5.91691 -141.04 21.0894 30.862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130560 CPU: 343.271, 0.00257682/step Wall: 343.271, 0.00257682/step, 0.000171788 hours remaining, 207.949219 MB of memory in use. ENERGY: 130560 548.7125 1681.6775 1742.2619 80.5828 -220478.3885 19756.5317 106.3985 0.0000 31454.1536 -165108.0701 272.7867 -196562.2236 -165026.7531 272.1387 -146.7049 -113.6730 551176.3649 -43.8098 -43.8001 PRESSURE: 130600 -4.60262 -16.4408 -181.958 46.1232 -342.811 -37.3778 -156.254 -52.0571 190.849 GPRESSURE: 130600 -6.83563 29.6483 -173.453 15.8251 -271.412 -46.3599 -149.452 -129.126 224.825 PRESSAVG: 130600 -17.1064 -88.0192 -217.327 -69.9555 -131.08 -47.5135 -220.605 -52.4099 171.785 GPRESSAVG: 130600 -15.6779 -80.6902 -212.333 -70.3173 -129.113 -42.5579 -217.393 -57.9713 167.927 TIMING: 130600 CPU: 343.374, 0.00256691/step Wall: 343.374, 0.00256691/step, 0.000142606 hours remaining, 207.949219 MB of memory in use. ENERGY: 130600 531.9465 1615.4562 1777.6409 93.9528 -220405.0149 19786.8276 97.8829 0.0000 31445.4082 -165055.8998 272.7109 -196501.3080 -164976.1299 272.1560 -52.1881 -17.8077 551275.3264 7.8662 7.7118 PRESSURE: 130640 17.9161 -29.8652 21.0682 -13.9852 240.027 -78.0251 57.1376 -108.938 234.577 GPRESSURE: 130640 78.6527 -64.0504 24.2931 63.4588 299.392 -8.23315 -11.7932 -110.454 223.762 PRESSAVG: 130640 16.6724 21.8582 -108.994 73.0507 -36.5274 47.5913 -62.414 27.2482 144.71 GPRESSAVG: 130640 18.8975 10.4635 -108.713 70.2207 -35.9445 39.9816 -60.3781 42.0886 142.642 TIMING: 130640 CPU: 343.477, 0.00257824/step Wall: 343.477, 0.00257824/step, 0.000114588 hours remaining, 207.949219 MB of memory in use. ENERGY: 130640 551.0587 1624.3641 1777.6336 103.6530 -220639.0064 20138.3991 105.6124 0.0000 31310.7392 -165027.5464 271.5430 -196338.2856 -164942.5524 272.4092 164.1733 200.6023 551452.4517 41.6185 41.8651 PRESSURE: 130680 160.419 -13.2989 -81.932 -25.0237 -12.1383 -13.126 -141.078 -39.3072 36.6844 GPRESSURE: 130680 165.278 -31.9287 -163.535 21.2998 17.009 -15.0156 -137.139 -49.0437 120.966 PRESSAVG: 130680 -19.0759 -70.4762 -60.394 -66.7438 -92.0138 -13.5553 -73.8281 -43.376 157.354 GPRESSAVG: 130680 -16.1339 -62.1512 -64.4867 -69.5601 -99.5975 -18.3137 -71.1951 -51.5393 162.137 TIMING: 130680 CPU: 343.58, 0.00256502/step Wall: 343.58, 0.00256502/step, 8.55006e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 130680 556.0909 1599.8695 1764.3385 81.4635 -220394.8284 19995.8720 115.3826 0.0000 31348.5127 -164933.2988 271.8706 -196281.8115 -164849.8195 271.4807 61.6552 101.0842 550928.9085 15.4214 15.4685 PRESSURE: 130720 -14.6294 -162.593 16.8995 -162.802 24.1194 -60.8524 -107.888 -38.1802 72.6374 GPRESSURE: 130720 15.8253 -165.632 48.7227 -123.453 13.766 -22.1675 -165.276 -16.3187 146.346 PRESSAVG: 130720 82.9663 -41.8287 1.65842 -57.0156 -94.0303 -32.6963 -90.6722 -32.9595 -27.393 GPRESSAVG: 130720 77.8985 -50.3284 7.69342 -48.4511 -91.7065 -30.2611 -97.9581 -35.2236 -26.0162 TIMING: 130720 CPU: 343.682, 0.0025654/step Wall: 343.682, 0.0025654/step, 5.70088e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 130720 557.2564 1671.0998 1732.7554 96.6426 -220872.0375 20163.3576 107.8220 0.0000 31642.5788 -164900.5248 274.4209 -196543.1037 -164813.9977 273.1311 27.3758 58.6458 551606.3040 -12.8190 -13.2747 PRESSURE: 130760 426.717 1.74618 -90.8629 32.4978 -56.045 43.2591 -138.082 91.587 100.681 GPRESSURE: 130760 458.308 -5.28693 -51.7672 -29.8276 -43.4843 43.94 -156.858 60.2476 149.425 PRESSAVG: 130760 82.1932 -30.4217 -13.3637 -0.102863 -118.73 5.10411 -106.189 41.5284 78.0892 GPRESSAVG: 130760 78.7306 -25.7149 -20.439 -0.341596 -113.963 10.4453 -97.2277 41.9902 75.3948 TIMING: 130760 CPU: 343.786, 0.00257539/step Wall: 343.786, 0.00257539/step, 2.86154e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 130760 541.4442 1654.3181 1752.3121 91.1574 -220843.9160 20280.8862 108.2543 0.0000 31518.3829 -164897.1608 273.3438 -196415.5437 -164811.2917 273.0868 157.1178 188.0831 551630.3436 13.8509 13.3874 PRESSURE: 130800 -322.524 -224.415 63.1681 -245.67 20.7923 -54.5867 49.7506 -17.8862 159.301 GPRESSURE: 130800 -285.43 -65.405 51.2324 -291.682 92.5249 -134.978 64.8233 43.3375 137.517 PRESSAVG: 130800 -72.4674 -58.4236 -15.7629 -56.9505 -96.6085 -15.3689 -35.7292 22.3691 130.256 GPRESSAVG: 130800 -71.7206 -57.2584 -12.1552 -50.6469 -101.008 -24.1212 -46.8079 30.4861 134.695 TIMING: 130800 CPU: 343.888, 0.00256083/step Wall: 343.888, 0.00256083/step, 0 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: 130800 548.7973 1617.1226 1788.0555 86.0036 -220457.4756 20051.2242 104.1558 0.0000 31306.6090 -164955.5075 271.5071 -196262.1165 -164866.3741 271.9902 -47.4769 -18.4627 551943.4044 -12.9401 -12.6778 TCL: Setting parameter langevintemp to 277 TCL: Setting parameter langevinpistontemp to 277 TCL: Running for 600 steps PRESSURE: 130800 -323.742 -225.149 60.603 -246.403 20.9531 -51.5781 47.1855 -14.8778 157.975 GPRESSURE: 130800 -285.701 -65.3964 51.4336 -291.673 92.4442 -135.018 65.0244 43.2968 138.176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130800 548.7973 1617.1226 1788.0555 86.0036 -220457.4756 20051.2242 104.1558 0.0000 31305.6692 -164956.4474 271.4990 -196262.1166 -164870.6311 271.4990 -48.2713 -18.3602 551943.4044 -48.2713 -18.3602 PRESSURE: 130840 75.1615 -98.9736 -126.932 -167.318 -215.915 -110.916 -132.325 -94.2971 146.996 GPRESSURE: 130840 113.471 -72.237 -47.6811 -203.019 -156.373 -101.069 -67.7509 -137.089 152.107 PRESSAVG: 130840 -67.4771 -19.2205 9.31567 -70.5769 -24.5903 -73.3621 -17.3538 -47.5238 15.9405 GPRESSAVG: 130840 -65.3861 -10.4025 4.93354 -87.1334 -23.8783 -72.4916 -8.98247 -49.6082 14.3917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130840 CPU: 343.996, 0.002564/step Wall: 343.996, 0.002564/step, 0.000398845 hours remaining, 207.949219 MB of memory in use. ENERGY: 130840 564.8029 1599.1771 1764.2668 97.4421 -220543.3850 19958.1704 101.4384 0.0000 31536.1650 -164921.9222 273.4980 -196458.0872 -164837.8608 272.4793 2.0808 36.4019 550597.5507 -25.3757 -24.9576 PRESSURE: 130880 79.5689 -156.57 76.7492 -189.816 11.1077 19.6122 64.5759 53.5119 -164.858 GPRESSURE: 130880 125.151 -161.198 157.301 -155.554 -4.24645 -59.0748 -19.096 98.6394 -97.7779 PRESSAVG: 130880 18.0675 -62.2702 5.90427 -111.066 49.0315 84.933 4.63493 104.596 -16.6225 GPRESSAVG: 130880 18.5963 -71.7067 9.43668 -108.07 49.7962 93.59 1.79822 96.6234 -17.6524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130880 CPU: 344.099, 0.00256102/step Wall: 344.099, 0.00256102/step, 0.000369926 hours remaining, 207.949219 MB of memory in use. ENERGY: 130880 558.1253 1578.3978 1761.2668 94.8618 -220307.2987 19879.0164 97.6689 0.0000 31476.0865 -164861.8753 272.9769 -196337.9618 -164780.0808 272.3007 -24.7270 7.7088 550844.8833 16.8255 16.9134 PRESSURE: 130920 187.634 -117.96 -141.745 -118.079 -6.12381 -67.3736 -134.962 -15.1629 74.9696 GPRESSURE: 130920 260.799 -184.929 -109.745 -57.6502 10.5082 -94.3098 -163.327 -22.2969 76.6807 PRESSAVG: 130920 111.624 -108.765 83.9823 -133.849 -92.6273 -37.0255 87.2091 12.9278 -6.033 GPRESSAVG: 130920 120.549 -104.883 76.4249 -132.033 -97.6371 -43.2136 102.751 19.2278 -11.5888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130920 CPU: 344.201, 0.00254927/step Wall: 344.201, 0.00254927/step, 0.000339902 hours remaining, 207.949219 MB of memory in use. ENERGY: 130920 550.7227 1669.7976 1794.0917 102.7187 -220240.7103 19874.5692 105.0629 0.0000 31294.5300 -164849.2175 271.4024 -196143.7474 -164763.8408 271.9055 85.4931 115.9961 551204.6026 4.3211 3.7743 PRESSURE: 130960 147.841 -9.22666 -9.64196 -18.9802 52.9056 83.425 -2.30824 97.7441 -29.0748 GPRESSURE: 130960 200.207 10.9908 12.8253 -52.5556 61.2365 125.093 34.2713 88.0474 13.3174 PRESSAVG: 130960 40.9475 0.877565 10.3209 -9.54307 34.0725 40.3765 7.80771 74.2427 -129.692 GPRESSAVG: 130960 31.6479 0.682536 20.8287 -5.03159 36.9297 37.91 -4.34101 66.4658 -123.584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130960 CPU: 344.303, 0.00255094/step Wall: 344.303, 0.00255094/step, 0.000311781 hours remaining, 207.949219 MB of memory in use. ENERGY: 130960 532.1523 1655.6072 1763.4302 87.2209 -220189.2153 19829.2792 105.6863 0.0000 31487.4583 -164728.3809 273.0756 -196215.8392 -164649.5807 272.2738 57.2238 91.5869 550541.8340 -18.2239 -18.3353 WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES PRESSURE: 131000 -77.4173 -0.884962 -31.0497 61.6743 -108.456 171.264 -20.9211 207.467 -92.4275 GPRESSURE: 131000 -30.1657 -51.1383 -23.2858 80.0839 -86.5415 175.029 5.62388 204.816 -59.7759 PRESSAVG: 131000 64.1359 -13.8066 -5.99821 9.656 -7.97312 42.3171 4.47527 61.9507 -113.915 GPRESSAVG: 131000 64.295 -19.0015 -12.6897 5.33864 -6.28368 33.9995 10.7865 78.1166 -115.421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131000 CPU: 344.424, 0.00303259/step Wall: 344.424, 0.00303259/step, 0.000336954 hours remaining, 207.949219 MB of memory in use. ENERGY: 131000 582.3297 1667.3268 1749.0380 91.2735 -219803.9078 19633.3391 99.6482 0.0000 31330.8093 -164650.1433 271.7170 -195980.9526 -164569.7917 272.2734 -92.7669 -58.8277 551466.4521 -19.2508 -19.1367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 PRESSURE: 131040 -191.844 19.4924 49.6831 39.0204 22.6813 12.4415 11.3931 58.9049 -151.198 GPRESSURE: 131040 -135.759 31.5922 102.644 37.4174 70.1282 35.2324 0.986134 74.5788 -154.726 PRESSAVG: 131040 55.3922 14.3851 85.0035 63.198 10.8015 72.5204 68.4517 127.103 -68.7043 GPRESSAVG: 131040 57.3864 22.8153 98.1521 63.5704 10.8126 82.9397 57.7417 121.105 -70.5533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131040 CPU: 344.529, 0.00263314/step Wall: 344.529, 0.00263314/step, 0.000263314 hours remaining, 207.949219 MB of memory in use. ENERGY: 131040 545.3446 1643.4387 1760.7074 95.5788 -219918.0410 19685.1880 104.3479 0.0000 31510.7121 -164572.7235 273.2772 -196083.4356 -164486.2273 273.3619 -106.7870 -73.4523 552187.6951 -0.8369 -0.7848 PRESSURE: 131080 -117.477 87.9401 -128.109 152.637 -96.8167 72.9586 -143.303 112.038 31.724 GPRESSURE: 131080 -68.0505 96.2971 -126.668 92.9033 -63.9531 59.5715 -56.8745 139.442 47.5271 PRESSAVG: 131080 -158.106 76.7745 -86.9303 115.419 32.0734 49.6103 -121.217 91.974 94.8856 GPRESSAVG: 131080 -158.21 81.9962 -89.608 114.433 30.0811 42.7928 -125.806 94.4151 96.4781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131080 CPU: 344.632, 0.00257103/step Wall: 344.632, 0.00257103/step, 0.000228536 hours remaining, 207.949219 MB of memory in use. ENERGY: 131080 546.5257 1643.5464 1768.7578 96.7742 -219816.2248 19715.6438 110.3417 0.0000 31361.9434 -164572.6918 271.9870 -195934.6352 -164482.1643 273.5818 -60.8566 -28.1588 552425.6562 -10.3824 -10.5501 PRESSURE: 131120 -36.279 -22.3783 13.1895 125.024 94.7968 -48.0115 -36.1333 -11.8046 36.6369 GPRESSURE: 131120 -15.7269 33.8117 130.717 121.01 162.378 -113.791 -46.469 19.9938 45.7122 PRESSAVG: 131120 18.4958 0.735566 18.0674 104.749 -20.3576 4.30831 -2.83971 34.8003 -21.3249 GPRESSAVG: 131120 19.1257 -5.70065 5.26678 100.323 -18.8326 10.2356 10.7681 36.7982 -23.1714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131120 CPU: 344.735, 0.00257343/step Wall: 344.735, 0.00257343/step, 0.000200155 hours remaining, 207.949219 MB of memory in use. ENERGY: 131120 550.6450 1700.0555 1767.5244 81.7583 -219863.6194 19719.0078 107.4492 0.0000 31348.6055 -164588.5738 271.8714 -195937.1794 -164498.3819 273.3583 31.7182 64.1213 551796.8912 -7.7289 -7.6261 PRESSURE: 131160 -225.781 35.3423 -33.7464 148.789 -340.851 151.674 -87.4276 222.768 -139.842 GPRESSURE: 131160 -187.559 -1.3041 -69.4572 92.4599 -286.94 101.83 -35.0449 247.04 -136.081 PRESSAVG: 131160 0.320427 103.522 4.47769 246.249 -89.5818 29.6055 -54.9088 88.2661 73.9568 GPRESSAVG: 131160 -3.26825 103.556 18.2705 249.205 -87.9259 35.0644 -68.487 68.4899 76.2828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131160 CPU: 344.838, 0.00256514/step Wall: 344.838, 0.00256514/step, 0.000171009 hours remaining, 207.949219 MB of memory in use. ENERGY: 131160 561.7684 1643.9777 1787.3935 102.0341 -219742.7582 19521.3594 115.7313 0.0000 31418.2995 -164592.1942 272.4758 -196010.4937 -164496.7368 272.7512 -235.4912 -203.5269 552159.2304 -5.1015 -4.9705 PRESSURE: 131200 -76.8037 -36.5317 21.5232 84.9111 7.1371 210.82 54.9199 242.31 -30.2353 GPRESSURE: 131200 -75.2846 -57.8676 54.0815 78.9429 67.4507 143.307 63.5575 292.835 -4.82946 PRESSAVG: 131200 -33.5526 -26.4339 -20.8096 92.2062 -69.3308 51.8511 -31.8864 111.131 -72.8339 GPRESSAVG: 131200 -27.1647 -29.774 -24.4105 92.2414 -73.0909 42.0922 -26.1751 122.185 -76.2514 TIMING: 131200 CPU: 344.941, 0.0025765/step Wall: 344.941, 0.00257651/step, 0.000143139 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: 131200 594.3313 1610.1676 1776.4249 88.0045 -219775.2029 19742.7526 104.4128 0.0000 31239.8564 -164619.2529 270.9282 -195859.1092 -164538.2278 273.0547 -33.3006 -4.2211 552003.2745 -58.5725 -58.8357 PRESSURE: 131240 2.43644 0.854969 45.829 61.4828 -149.536 -47.7362 120.915 -61.8078 -314.698 GPRESSURE: 131240 9.02733 14.4732 87.1881 73.7453 -108.906 -113.497 120.455 -95.0416 -273.904 PRESSAVG: 131240 12.1133 34.0318 -31.2627 129.73 42.3244 152.561 17.4406 158.718 3.59466 GPRESSAVG: 131240 8.28115 30.3199 -30.182 149.492 41.3853 158.677 12.5105 155.071 8.88047 TIMING: 131240 CPU: 345.043, 0.00255705/step Wall: 345.043, 0.00255705/step, 0.000113647 hours remaining, 207.949219 MB of memory in use. ENERGY: 131240 570.4426 1671.2207 1743.3677 86.5039 -219643.3893 19502.2381 101.2693 0.0000 31394.0020 -164574.3450 272.2651 -195968.3471 -164484.2007 272.1724 -153.9325 -124.5943 551483.7249 19.3441 19.5157 PRESSURE: 131280 -5.00573 -79.2784 -178.033 -84.4348 -35.0452 120.064 -137.681 16.7913 -45.8618 GPRESSURE: 131280 -10.4994 -141.818 -193.465 -86.7865 42.3721 73.79 -26.1671 61.6524 -20.6712 PRESSAVG: 131280 33.2388 12.54 -104.818 36.4005 -39.9788 19.3777 -32.3951 -50.2543 -63.548 GPRESSAVG: 131280 35.0706 15.7918 -112.861 20.846 -41.0088 11.2946 -27.5182 -43.2446 -64.7338 TIMING: 131280 CPU: 345.146, 0.00256404/step Wall: 345.146, 0.00256404/step, 8.54679e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 131280 546.3771 1635.5181 1791.2490 98.1306 -219791.0066 19699.3070 96.7927 0.0000 31435.6705 -164487.9616 272.6264 -195923.6320 -164405.0770 272.8070 -28.6376 3.7338 551859.4919 -23.4293 -23.5573 PRESSURE: 131320 73.6158 52.1971 111.83 10.0062 -365.36 129.21 68.8538 63.8446 284.96 GPRESSURE: 131320 89.9088 143.25 59.6917 29.3434 -347.328 76.4076 68.2654 100.596 334.73 PRESSAVG: 131320 -33.5006 -2.76503 -19.5208 -37.7089 106.423 167.51 -22.1329 76.1644 -61.8725 GPRESSAVG: 131320 -35.1262 -0.967133 -13.6522 -31.4214 109.339 168.734 -22.9633 77.6797 -61.6965 TIMING: 131320 CPU: 345.248, 0.00256937/step Wall: 345.248, 0.00256937/step, 5.70971e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 131320 569.3914 1684.4244 1763.7578 90.5037 -219917.0677 19816.4973 95.8646 0.0000 31501.0132 -164395.6151 273.1931 -195896.6284 -164302.9601 272.3566 -2.2615 25.7703 551706.8577 3.6834 4.1719 PRESSURE: 131360 21.8219 -113.687 -37.6193 -87.0907 -73.1808 -5.87169 -114.853 -4.03664 -10.4566 GPRESSURE: 131360 59.8207 19.8457 -71.4883 -185.973 -32.4846 -88.5172 -20.8934 76.6109 10.5846 PRESSAVG: 131360 90.9772 -35.3695 72.9412 -46.8384 -109.466 33.3746 5.62784 2.95669 73.4299 GPRESSAVG: 131360 92.9738 -40.6857 75.5127 -42.1214 -114.299 29.6471 5.47067 3.53122 76.2358 TIMING: 131360 CPU: 345.35, 0.0025535/step Wall: 345.35, 0.0025535/step, 2.83722e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 131360 535.9815 1623.3391 1737.9634 91.8097 -219809.7207 19737.6876 94.5807 0.0000 31633.1299 -164355.2289 274.3389 -195988.3588 -164264.2001 273.0199 -20.6052 12.6402 551705.2227 18.3136 18.3036 PRESSURE: 131400 85.6795 5.866 -14.7469 80.1326 -68.2025 -93.1394 -7.91686 -36.2346 -59.1482 GPRESSURE: 131400 129.776 -10.9442 20.7442 26.1117 -83.4245 -80.5748 -43.5542 51.0617 11.6404 PRESSAVG: 131400 34.0808 -51.8214 20.4882 -2.79475 -53.1585 18.0986 -13.3986 53.0168 -32.8246 GPRESSAVG: 131400 31.0702 -51.535 20.9631 -1.13527 -53.2089 21.4769 -11.8458 54.1545 -29.8605 TIMING: 131400 CPU: 345.453, 0.00255482/step Wall: 345.453, 0.00255482/step, 0 hours remaining, 207.949219 MB of memory in use. ENERGY: 131400 531.6247 1655.0551 1733.9803 100.0558 -219676.7738 19518.6002 101.7191 0.0000 31670.4821 -164365.2565 274.6628 -196035.7386 -164280.9681 273.6762 -13.8904 19.3306 550711.3941 -17.3008 -17.3331 TCL: Setting parameter langevintemp to 278 TCL: Setting parameter langevinpistontemp to 278 TCL: Running for 600 steps PRESSURE: 131400 85.9032 7.40797 -13.601 81.6745 -70.3355 -94.3331 -6.7711 -37.4285 -62.0099 GPRESSURE: 131400 129.064 -10.8511 20.8268 26.2048 -83.5012 -80.679 -43.4718 50.9573 11.0825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 131400 531.6247 1655.0551 1733.9803 100.0558 -219676.7737 19518.6003 101.7191 0.0000 31669.5243 -164366.2142 274.6545 -196035.7385 -164279.2945 274.6545 -15.4807 18.8817 550711.3941 -15.4807 18.8817 PRESSURE: 131440 81.7493 52.4826 6.69548 117.308 -23.0513 -27.8275 32.7928 -17.2543 164.068 GPRESSURE: 131440 113.423 94.5127 13.9199 81.8176 38.5225 15.9409 53.38 -20.6085 170.395 PRESSAVG: 131440 161.136 81.9203 32.1057 156.801 -191.223 -116.983 46.3095 -77.4744 -19.2763 GPRESSAVG: 131440 158.672 66.3543 20.243 164.413 -190.417 -115.275 45.2637 -83.3344 -19.1531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131440 CPU: 345.561, 0.00255223/step Wall: 345.561, 0.00255222/step, 0.000397013 hours remaining, 207.949219 MB of memory in use. ENERGY: 131440 547.5168 1616.4096 1755.6887 100.7421 -219642.3513 19656.5876 102.5646 0.0000 31504.3197 -164358.5222 273.2218 -195862.8419 -164269.0707 273.2802 74.2552 107.4468 550783.8015 -16.4546 -16.9661 PRESSURE: 131480 -79.0686 -45.6792 -34.9291 -72.7195 -57.4457 102.442 -24.7191 80.7406 12.3134 GPRESSURE: 131480 -24.0154 8.39138 30.1205 9.55263 -39.3154 104.23 -83.5408 -15.8078 36.963 PRESSAVG: 131480 -52.3155 69.6155 51.84 86.8351 32.6063 -1.39118 74.5362 1.61306 12.0429 GPRESSAVG: 131480 -43.8501 82.9633 70.7392 78.598 34.5284 7.81698 67.7716 -4.91526 0.863581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131480 CPU: 345.663, 0.00255759/step Wall: 345.663, 0.00255759/step, 0.00036943 hours remaining, 207.949219 MB of memory in use. ENERGY: 131480 541.3740 1658.2473 1767.2856 88.6999 -219767.4075 19767.0556 106.7458 0.0000 31546.1378 -164291.8614 273.5845 -195837.9992 -164203.8842 273.7950 -41.4003 -8.7893 551319.1716 -2.5554 -2.8194 PRESSURE: 131520 -118.087 -109.748 51.6583 -130.666 -173.677 -16.0009 1.76083 -49.0036 -77.0979 GPRESSURE: 131520 -95.047 -138.803 106.843 -98.989 -136.918 23.8348 -48.6536 -54.5706 -33.8456 PRESSAVG: 131520 -89.6133 25.5141 63.425 -11.9054 114.886 -0.708209 47.6177 -39.3119 -3.96149 GPRESSAVG: 131520 -96.5356 28.4577 54.2078 -14.9755 116.212 -2.34199 57.5951 -40.8433 2.34236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131520 CPU: 345.765, 0.00256231/step Wall: 345.765, 0.00256231/step, 0.000341642 hours remaining, 207.949219 MB of memory in use. ENERGY: 131520 533.0891 1660.1105 1772.6951 89.1844 -219492.9202 19615.4701 104.8880 0.0000 31470.1833 -164247.2997 272.9257 -195717.4830 -164162.8645 273.6126 -122.9541 -88.6035 552011.3077 7.1037 7.3395 PRESSURE: 131560 153.209 24.9725 36.816 -19.4195 265.279 -119.26 -67.8445 -146.34 -32.8116 GPRESSURE: 131560 201.907 84.4795 -37.2143 -43.8152 300.037 -82.1345 -94.8105 -194.279 -12.3095 PRESSAVG: 131560 49.8842 9.21032 -60.8572 -21.0643 20.4498 -110.466 -163.536 -136.496 -72.725 GPRESSAVG: 131560 48.6903 8.64251 -61.112 -25.1299 18.1345 -116.586 -163.668 -132.667 -68.8238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131560 CPU: 345.868, 0.00255791/step Wall: 345.868, 0.00255791/step, 0.000312633 hours remaining, 207.949219 MB of memory in use. ENERGY: 131560 527.5853 1584.5696 1775.7987 81.8003 -219644.9267 19758.2850 99.2175 0.0000 31588.6994 -164228.9709 273.9536 -195817.6703 -164135.9077 274.7108 128.5587 163.2116 550569.9229 -0.7970 -0.6663 PRESSURE: 131600 295.55 -66.3539 140.423 -89.2311 135.34 -29.8878 21.5159 -36.1173 73.5263 GPRESSURE: 131600 324.864 -20.711 19.0103 -59.4184 193.546 -59.0553 16.6489 -44.7512 88.5392 PRESSAVG: 131600 -6.28678 56.7529 52.2157 19.1726 -46.3431 -21.1404 -55.5339 -45.5612 106.651 GPRESSAVG: 131600 -0.827961 59.5071 56.7014 27.7319 -43.6498 -14.2824 -63.1988 -42.4691 100.448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131600 CPU: 345.97, 0.00256558/step Wall: 345.97, 0.00256558/step, 0.000285065 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: 131600 519.7592 1641.9133 1764.6506 97.7733 -219476.5442 19749.0886 105.0034 0.0000 31419.5152 -164178.8405 272.4863 -195598.3557 -164094.2594 273.3823 168.1388 202.3163 551155.9836 18.0069 18.6568 PRESSURE: 131640 133.876 70.6473 86.4937 103.144 233.489 -40.169 -51.6373 -20.808 335.091 GPRESSURE: 131640 188.144 77.7259 58.5542 95.3581 257.686 -52.5359 -104.818 90.2788 357.996 PRESSAVG: 131640 27.8712 18.0428 47.4477 24.0243 61.5194 62.9227 -77.5725 66.3873 -72.689 GPRESSAVG: 131640 25.6212 19.571 47.498 16.5768 60.8412 55.3679 -77.556 69.3701 -70.2853 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131640 CPU: 346.073, 0.00256142/step Wall: 346.073, 0.00256142/step, 0.000256142 hours remaining, 207.949219 MB of memory in use. ENERGY: 131640 512.0015 1623.8139 1765.9151 92.1268 -219367.3435 19634.2769 109.5706 0.0000 31488.5843 -164141.0542 273.0853 -195629.6386 -164053.4451 273.0530 234.1517 267.9422 551093.0168 5.5672 5.3924 PRESSURE: 131680 140.268 -304.561 -113.456 -236.54 -178.759 19.3287 -177.567 64.0393 -117.604 GPRESSURE: 131680 180.876 -141.896 -168.862 -316.915 -127.564 1.16647 -117.794 80.6511 -100.053 PRESSAVG: 131680 77.8115 -58.8432 9.83652 5.5138 -13.8953 1.24082 -101.485 40.9823 33.6171 GPRESSAVG: 131680 77.2695 -52.4468 5.2755 2.67282 -10.9044 2.32692 -93.9619 38.6213 33.7045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131680 CPU: 346.175, 0.00256392/step Wall: 346.175, 0.00256392/step, 0.000227904 hours remaining, 207.949219 MB of memory in use. ENERGY: 131680 555.5862 1637.5308 1747.7206 98.1528 -219291.6776 19518.9898 118.0770 0.0000 31611.3200 -164004.3003 274.1498 -195615.6204 -163917.6263 274.3631 -52.0318 -15.5806 551564.6499 32.5111 33.3565 PRESSURE: 131720 -271.863 -24.8753 250.564 -36.5431 -264.612 -113.917 180.953 -104.406 -361.722 GPRESSURE: 131720 -187.048 5.76067 272.767 -42.796 -315.164 -92.1725 87.3054 -48.9895 -296.524 PRESSAVG: 131720 -27.8656 -90.9446 106.514 -70.1529 -0.111942 -19.6073 65.7745 15.1661 -36.2151 GPRESSAVG: 131720 -26.0125 -106.812 103.122 -60.5637 -1.71296 -21.3405 68.999 20.2003 -36.357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131720 CPU: 346.278, 0.00257264/step Wall: 346.278, 0.00257264/step, 0.000200094 hours remaining, 207.949219 MB of memory in use. ENERGY: 131720 550.1274 1640.1286 1765.4777 90.1167 -219001.4419 19326.8779 113.0546 0.0000 31542.1783 -163973.4807 273.5501 -195515.6590 -163881.7024 274.3617 -299.3990 -266.2452 552565.4040 -21.3975 -21.3608 PRESSURE: 131760 13.9227 32.7954 74.6736 73.1322 -149.713 -224.207 -186.201 -243.25 122.561 GPRESSURE: 131760 55.4995 -56.6243 174.804 49.8275 -101.135 -168.888 -278.492 -229.002 147.373 PRESSAVG: 131760 -5.21758 -59.4229 61.5323 -36.8022 -0.250544 -91.4379 -105.655 -105.69 27.074 GPRESSAVG: 131760 -3.80354 -44.9656 61.5768 -48.0586 -0.461539 -90.0502 -101.278 -114.852 24.8043 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131760 CPU: 346.381, 0.00256078/step Wall: 346.381, 0.00256078/step, 0.000170718 hours remaining, 207.949219 MB of memory in use. ENERGY: 131760 526.0997 1638.2232 1787.2628 89.6765 -219379.7852 19677.7160 117.5138 0.0000 31625.8854 -163917.4079 274.2761 -195543.2933 -163828.8061 274.9123 -4.4096 33.9126 552034.3907 7.2020 6.8464 PRESSURE: 131800 -289.309 -61.2697 112.175 39.0826 -66.3725 -114.415 -192.104 -128.122 -260.578 GPRESSURE: 131800 -273.589 -112.839 144.045 -33.6827 -61.5135 -74.0457 -295.626 -95.4102 -174.179 PRESSAVG: 131800 57.7064 21.3516 76.3417 82.5134 -25.8354 -116.238 -222.857 -134.398 -53.6419 GPRESSAVG: 131800 59.1289 10.6883 76.504 94.0547 -28.5134 -120.591 -232.405 -121.62 -52.2717 TIMING: 131800 CPU: 346.484, 0.00257181/step Wall: 346.484, 0.00257181/step, 0.000142878 hours remaining, 207.949219 MB of memory in use. ENERGY: 131800 538.2847 1669.4716 1764.5439 87.6754 -219307.8978 19421.6547 119.5548 0.0000 31800.6656 -163906.0471 275.7919 -195706.7128 -163821.5164 275.1301 -205.4197 -169.7607 552297.4318 -7.2569 -7.2187 PRESSURE: 131840 83.0959 -23.3732 96.5919 34.5337 150.192 20.699 -107.24 -34.8989 -292.032 GPRESSURE: 131840 110.675 34.0507 119.347 47.1287 198.143 46.8639 -80.3748 -74.5806 -261.817 PRESSAVG: 131840 61.9003 21.5103 75.485 122.125 -7.2683 -26.5625 -190.329 -60.2888 -117.83 GPRESSAVG: 131840 63.1639 27.3042 80.3305 119.58 -5.4138 -18.5687 -189.162 -57.9034 -119.636 TIMING: 131840 CPU: 346.586, 0.0025624/step Wall: 346.586, 0.0025624/step, 0.000113884 hours remaining, 207.949219 MB of memory in use. ENERGY: 131840 519.0610 1648.5155 1753.1584 109.0958 -219077.1075 19450.8638 115.7758 0.0000 31680.4379 -163800.1991 274.7492 -195480.6370 -163715.9528 275.0060 -19.5811 15.6671 552158.7868 -21.0658 -20.6287 PRESSURE: 131880 14.9907 -143.742 136.034 -130.699 38.0736 154.843 80.3835 99.9569 -305.099 GPRESSURE: 131880 44.3802 -80.5064 139.555 -138.977 81.9617 241.31 103.743 32.3039 -265.705 PRESSAVG: 131880 118.238 -34.3252 150.993 -4.6848 -3.13031 41.0138 31.7154 -11.8428 -78.3545 GPRESSAVG: 131880 113.625 -38.3959 148.427 -6.20871 3.71511 31.239 39.7957 -16.4473 -79.37 TIMING: 131880 CPU: 346.688, 0.00256202/step Wall: 346.688, 0.00256202/step, 8.54006e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 131880 533.3177 1657.0904 1746.0256 89.0902 -219246.8217 19569.6111 111.5932 0.0000 31786.9774 -163753.1162 275.6732 -195540.0936 -163666.4786 275.5134 -84.0117 -46.4545 551542.2526 12.2512 12.6566 PRESSURE: 131920 -42.82 46.3674 25.2556 -35.8318 239.21 52.2792 58.3974 -29.8501 298.746 GPRESSURE: 131920 23.1876 71.7283 151.282 -141.905 265.186 100.09 -8.19734 -129.734 305.668 PRESSAVG: 131920 18.5764 -35.2305 89.989 -75.7031 88.644 -24.1093 90.1281 -96.405 -16.5622 GPRESSAVG: 131920 21.0848 -36.8001 97.0916 -70.1445 85.6453 -10.2207 83.8802 -109.011 -15.1092 TIMING: 131920 CPU: 346.791, 0.00256921/step Wall: 346.791, 0.00256921/step, 5.70936e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 131920 545.0371 1661.1903 1766.6019 90.1636 -219675.8337 19872.2627 106.7806 0.0000 31940.0721 -163693.7254 277.0009 -195633.7975 -163603.8825 276.1899 165.0453 198.0137 550783.4646 30.2194 30.5403 PRESSURE: 131960 -141.879 134.165 -48.1946 139.143 -93.8976 62.9952 -36.2549 30.2889 -160.885 GPRESSURE: 131960 -151.235 148.163 -24.8043 73.4035 -11.2585 150.117 3.67129 4.05712 -131.804 PRESSAVG: 131960 -98.2544 76.4766 36.5908 31.9499 49.678 64.1133 63.4225 -3.75614 13.5899 GPRESSAVG: 131960 -96.1832 73.1927 33.6487 24.724 46.7124 57.7867 67.2902 1.47699 13.2218 TIMING: 131960 CPU: 346.894, 0.00255945/step Wall: 346.894, 0.00255945/step, 2.84383e-05 hours remaining, 207.949219 MB of memory in use. ENERGY: 131960 523.4787 1657.9258 1762.3120 88.7669 -219350.5108 19603.0837 106.6018 0.0000 31886.4317 -163721.9103 276.5357 -195608.3420 -163638.8350 276.0862 -132.2206 -98.0991 552176.1141 -11.6622 -12.0830 PRESSURE: 132000 -95.701 -237.652 196.35 -228.888 -3.81467 19.0163 161.043 10.8671 56.5326 GPRESSURE: 132000 -65.4873 -276.905 257.415 -204.103 87.1448 -57.3202 106.64 69.7832 41.7573 PRESSAVG: 132000 -87.8461 -57.9843 41.7391 -42.6527 43.7142 62.5104 26.4418 44.4906 -16.2237 GPRESSAVG: 132000 -84.5244 -50.024 33.9669 -45.7245 40.1654 50.5083 30.4755 49.747 -15.3831 TIMING: 132000 CPU: 346.998, 0.00260544/step Wall: 346.998, 0.00260544/step, 0 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: 132000 526.9540 1619.5995 1755.5277 84.0078 -219381.6773 19759.9282 98.6420 0.0000 31838.9924 -163698.0258 276.1243 -195537.0182 -163611.7938 275.9955 -14.3277 21.1382 553026.0134 -20.1186 -19.9140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 279 TCL: Setting parameter langevinpistontemp to 279 TCL: Running for 600 steps PRESSURE: 132000 -90.6443 -233.709 198.355 -224.945 1.6581 17.4967 163.048 9.34719 57.1236 GPRESSURE: 132000 -65.7707 -276.829 257.04 -204.028 86.7471 -57.1764 106.265 69.9266 41.543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132000 526.9540 1619.5995 1755.5277 84.0078 -219381.6768 19759.9282 98.6420 0.0000 31838.0418 -163698.9759 276.1160 -195537.0177 -163609.6939 276.1160 -10.6209 20.8398 553026.0134 -10.6209 20.8398 PRESSURE: 132040 -129.673 -13.8015 12.977 -25.3411 -112.361 -69.0229 -0.028047 -66.8808 -26.4155 GPRESSURE: 132040 -69.7631 -37.4588 -22.5032 -34.4024 -111.68 -167.187 20.6821 58.868 11.3931 PRESSAVG: 132040 31.0556 -86.1655 44.1755 -92.5628 -85.9099 71.9147 20.8024 79.8725 72.6604 GPRESSAVG: 132040 24.079 -84.0438 45.639 -91.5454 -82.9041 81.8636 20.8687 68.843 76.3002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132040 CPU: 347.431, 0.00256519/step Wall: 347.431, 0.00256519/step, 0.00039903 hours remaining, 207.949219 MB of memory in use. ENERGY: 132040 563.2244 1598.4841 1745.2300 90.7960 -219216.0852 19649.6577 101.2325 0.0000 31730.1016 -163737.3589 275.1799 -195467.4605 -163643.5776 276.0409 -89.4830 -56.6832 553936.4508 5.9354 5.8250 LDB: ============= START OF LOAD BALANCING ============== 351.035 LDB: ============== END OF LOAD BALANCING =============== 351.035 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 351.037 PRESSURE: 132080 -92.1376 66.8282 -40.3332 53.1802 -206.045 23.6014 -85.6724 -15.6245 -175.182 GPRESSURE: 132080 -112.029 216.859 -99.6461 23.0309 -161.541 50.6804 -60.2042 -6.84722 -100.902 PRESSAVG: 132080 3.98999 67.0073 -15.5399 71.0239 -82.1834 7.63011 -33.9682 -13.701 81.6835 GPRESSAVG: 132080 3.10018 61.5998 -19.7399 69.3117 -82.9234 5.11542 -35.9824 -7.04423 82.7356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132080 CPU: 347.535, 0.00261157/step Wall: 347.535, 0.00261157/step, 0.000377227 hours remaining, 207.425781 MB of memory in use. ENERGY: 132080 513.0365 1665.2392 1758.7440 102.8179 -219069.3250 19396.0934 110.5849 0.0000 31746.5811 -163776.2279 275.3228 -195522.8090 -163691.9013 275.2902 -157.7881 -124.8239 553736.1783 1.1634 0.9708 PRESSURE: 132120 -140.222 97.9882 -100.174 26.9172 115.49 31.5877 -133.308 -23.0372 1.78166 GPRESSURE: 132120 -79.2349 78.1403 38.0192 46.4539 75.3223 108.844 -129.053 -73.1902 69.9239 PRESSAVG: 132120 -34.4903 62.6574 -77.0468 15.7523 -43.1209 -93.4661 -120.057 -143.178 27.1513 GPRESSAVG: 132120 -33.4284 61.047 -66.3821 24.7417 -41.1295 -82.0329 -124.703 -148.679 20.8752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132120 CPU: 347.638, 0.0025635/step Wall: 347.638, 0.0025635/step, 0.0003418 hours remaining, 207.425781 MB of memory in use. ENERGY: 132120 516.7962 1632.4532 1760.8643 98.3519 -218983.8255 19522.5004 98.1319 0.0000 31655.1924 -163699.5353 274.5302 -195354.7277 -163604.0797 275.2040 -7.6501 22.0038 554236.4728 -16.8200 -17.8942 PRESSURE: 132160 167.108 165.904 -246.975 98.4764 -49.3297 -20.3673 -249.9 -83.0342 -31.6778 GPRESSURE: 132160 178.404 179 -187.959 180.98 -2.14795 11.6877 -309.678 -98.5371 5.41135 PRESSAVG: 132160 135.663 96.9958 -53.4968 23.6863 4.2631 12.9311 -76.6899 -49.4103 -92.2843 GPRESSAVG: 132160 131.159 93.8485 -51.4776 22.4159 7.23021 9.994 -76.4866 -42.6414 -90.0008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132160 CPU: 347.74, 0.00256094/step Wall: 347.74, 0.00256094/step, 0.000313004 hours remaining, 207.425781 MB of memory in use. ENERGY: 132160 537.1751 1649.3819 1754.9201 98.8968 -218997.2370 19592.2470 100.0531 0.0000 31688.8570 -163575.7060 274.8222 -195264.5630 -163492.6627 274.4359 28.7002 60.5557 554212.4443 15.8807 16.1293 LDB: ============= START OF LOAD BALANCING ============== 351.293 LDB: Largest compute 5788 load 0.017906 is 15.0% of average load 0.119470 LDB: Average compute 0.001337 is 1.1% of average load 0.119470 LDB: TIME 351.297 LOAD: AVG 0.11947 MAX 0.166628 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.426 MB LDB: TIME 351.298 LOAD: AVG 0.11947 MAX 0.166628 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.426 MB LDB: TIME 351.298 LOAD: AVG 0.11947 MAX 0.166628 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.426 MB LDB: ============== END OF LOAD BALANCING =============== 351.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 351.304 PRESSURE: 132200 100.453 213.247 110.544 97.5416 -31.0877 50.6697 43.1831 4.69032 37.3847 GPRESSURE: 132200 112.662 131.858 102.226 107.806 13.9671 15.6633 67.5203 -9.23085 67.4999 PRESSAVG: 132200 -13.1151 207.842 49.3312 119.265 -10.9237 32.0332 27.9854 -21.8325 48.6985 GPRESSAVG: 132200 -11.9835 215.449 33.7284 116.92 -12.3914 25.3791 33.2887 -30.006 47.9634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132200 CPU: 347.854, 0.00284619/step Wall: 347.854, 0.00284619/step, 0.000316243 hours remaining, 209.027344 MB of memory in use. ENERGY: 132200 540.5212 1676.9719 1763.1885 82.2372 -218964.8235 19555.7761 101.0481 0.0000 31650.6566 -163594.4238 274.4909 -195245.0804 -163505.4404 275.0024 35.5833 64.7095 553539.2283 8.2199 7.8628 PRESSURE: 132240 -87.7307 -37.1713 -47.864 -124.719 -261.436 2.26003 -140.74 -38.7831 -151.096 GPRESSURE: 132240 -72.6617 -6.41359 -82.9945 -156.683 -249.236 105.815 -201.878 -54.8687 -75.1501 PRESSAVG: 132240 137.853 12.2917 -0.556005 -86.2438 -43.683 14.1004 -102.23 -28.9034 -65.8823 GPRESSAVG: 132240 137.096 11.4402 9.93475 -88.0548 -51.5276 20.8218 -107.298 -20.0122 -56.4445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132240 CPU: 347.957, 0.00256138/step Wall: 347.957, 0.00256138/step, 0.000256138 hours remaining, 209.230469 MB of memory in use. ENERGY: 132240 505.8893 1654.2861 1769.4090 92.1085 -218534.9448 19206.5511 97.9783 0.0000 31643.5668 -163565.1556 274.4294 -195208.7224 -163483.7217 275.4241 -166.7542 -132.3491 553683.1309 9.4291 9.7079 PRESSURE: 132280 -276.006 114.706 103.276 16.1579 -192.485 151.067 -10.4533 117.123 -68.3096 GPRESSURE: 132280 -256.971 57.4515 78.456 21.4259 -157.905 169.349 -10.2438 90.8815 -29.891 PRESSAVG: 132280 -15.2247 27.5903 23.8584 -79.8812 -39.0137 10.1676 -74.5132 -25.8019 22.613 GPRESSAVG: 132280 -8.53804 29.7482 23.0025 -78.8187 -36.4001 8.90669 -76.0076 -36.1773 13.7943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132280 CPU: 348.059, 0.00256072/step Wall: 348.059, 0.00256072/step, 0.00022762 hours remaining, 209.265625 MB of memory in use. ENERGY: 132280 546.3248 1653.8012 1779.6664 93.1505 -218918.6110 19421.7351 101.3151 0.0000 31822.5320 -163500.0859 275.9815 -195322.6180 -163415.3934 275.8149 -178.9338 -148.2557 553889.0658 -10.5418 -10.3813 PRESSURE: 132320 -15.1636 89.3742 91.6593 60.271 19.5803 43.7243 29.4546 45.6703 -54.9543 GPRESSURE: 132320 1.28089 62.3256 90.7919 53.3913 54.6543 108.106 -47.5856 34.6849 3.42473 PRESSAVG: 132320 -141.016 66.8156 182.013 4.82397 100.781 18.8981 88.6137 -0.262649 -4.53947 GPRESSAVG: 132320 -139.27 62.602 178.976 0.310206 97.7989 18.0602 90.7791 8.38077 -3.77842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132320 CPU: 348.162, 0.00256622/step Wall: 348.162, 0.00256622/step, 0.000199595 hours remaining, 209.265625 MB of memory in use. ENERGY: 132320 563.7252 1645.2150 1769.3934 89.6758 -219034.0215 19677.6675 101.2250 0.0000 31665.2137 -163521.9060 274.6172 -195187.1197 -163438.4512 275.3011 -16.8459 19.7866 553490.0569 -14.9249 -15.0832 PRESSURE: 132360 -283.342 -146.616 -64.9844 -106.96 -90.4329 15.9693 0.0714325 71.9491 -0.298904 GPRESSURE: 132360 -226.41 -153.411 -136.257 -161.429 -51.7326 -39.0192 72.6581 128.599 15.6537 PRESSAVG: 132360 -133.88 20.5013 39.338 41.113 15.0257 21.7618 32.7676 54.4892 105.747 GPRESSAVG: 132360 -138.977 20.1697 38.814 44.0338 23.0073 20.9972 38.4281 44.4643 103.686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132360 CPU: 348.264, 0.00256727/step Wall: 348.264, 0.00256727/step, 0.000171151 hours remaining, 209.265625 MB of memory in use. ENERGY: 132360 580.5132 1701.8843 1738.6718 89.9862 -218723.8987 19395.2813 102.1051 0.0000 31553.4687 -163561.9880 273.6480 -195115.4567 -163475.3532 275.6903 -124.6914 -87.4964 553468.2871 -4.3691 -4.0947 PRESSURE: 132400 -313.725 -34.4878 -8.62439 -15.9693 68.9678 -300.104 128.018 -266.434 -9.90838 GPRESSURE: 132400 -230.836 -78.5755 -39.7268 -67.3619 90.3442 -294.192 174.173 -178.633 -7.73469 PRESSAVG: 132400 -36.4669 -63.894 -20.5266 -36.3898 141.394 11.4936 82.4723 53.2988 -8.84375 GPRESSAVG: 132400 -36.7741 -57.1438 -15.0005 -36.7547 136.431 9.50614 84.4034 61.642 -1.42314 TIMING: 132400 CPU: 348.368, 0.00258406/step Wall: 348.368, 0.00258406/step, 0.000143559 hours remaining, 209.265625 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: 132400 553.7633 1654.2315 1753.3076 91.4604 -218832.2505 19393.5283 99.8450 0.0000 31777.8904 -163508.2241 275.5943 -195286.1144 -163422.7794 275.2982 -84.8884 -49.4088 552815.4649 32.0277 32.7446 PRESSURE: 132440 19.278 -115.476 56.2352 -157.346 -419.422 -149.558 233.072 -107.28 186.943 GPRESSURE: 132440 -23.6646 -97.3279 -39.3086 -247.464 -362.754 -205.57 310.727 -51.0621 280.027 PRESSAVG: 132440 -36.5864 -83.4044 -33.7219 -101.691 -136.584 -81.8931 117.961 -44.3471 54.2517 GPRESSAVG: 132440 -41.3645 -89.1217 -35.8098 -95.7944 -130.915 -82.97 119.016 -51.2878 52.4625 TIMING: 132440 CPU: 348.47, 0.00256219/step Wall: 348.47, 0.00256219/step, 0.000113875 hours remaining, 209.265625 MB of memory in use. ENERGY: 132440 543.1606 1640.1198 1765.3734 91.7824 -218755.6674 19240.6073 108.9767 0.0000 31864.4520 -163501.1952 276.3451 -195365.6471 -163409.2853 275.3063 -71.0671 -35.4638 552303.2187 -39.6397 -39.9389 PRESSURE: 132480 -11.4258 -44.0117 -3.74875 -33.3786 323.892 165.585 95.3173 164.101 137.174 GPRESSURE: 132480 47.3532 -21.4361 10.0685 -76.0389 304.237 111.704 154.164 253.653 189.565 PRESSAVG: 132480 -8.44778 45.5962 -29.2183 28.0975 29.2474 -97.4597 128.549 -73.2104 103.855 GPRESSAVG: 132480 -0.879797 41.8331 -26.7235 18.1299 23.343 -103.759 117.096 -59.186 101.303 TIMING: 132480 CPU: 348.573, 0.00257531/step Wall: 348.573, 0.00257531/step, 8.58436e-05 hours remaining, 209.265625 MB of memory in use. ENERGY: 132480 558.9693 1625.2660 1765.5281 86.6197 -218918.2076 19729.3629 105.2708 0.0000 31693.4772 -163353.7135 274.8623 -195047.1907 -163265.2849 275.3649 149.8800 180.3851 551101.8030 41.5516 41.2552 PRESSURE: 132520 -127.157 -52.6627 202.891 -71.4678 160.013 96.0455 190.309 46.8475 -25.8614 GPRESSURE: 132520 -95.0191 -44.8475 130.314 -105.175 205.458 103.964 217.437 -25.901 -2.65981 PRESSAVG: 132520 -22.787 -41.8851 93.1401 -40.9388 100.072 120.603 129.885 83.3054 -12.3626 GPRESSAVG: 132520 -25.7529 -45.176 90.2387 -36.0716 107.901 125.438 132.506 73.331 -17.0355 TIMING: 132520 CPU: 348.676, 0.00255808/step Wall: 348.676, 0.00255808/step, 5.68461e-05 hours remaining, 209.265625 MB of memory in use. ENERGY: 132520 568.7062 1597.9456 1757.2457 89.0308 -218551.0298 19388.9507 99.2587 0.0000 31694.7174 -163355.1747 274.8730 -195049.8921 -163258.8520 275.6772 2.3315 35.9265 552041.3951 21.6407 21.7042 PRESSURE: 132560 -316.385 91.5832 -116.348 74.4047 -51.9769 -46.9615 -192.679 -118.602 -14.886 GPRESSURE: 132560 -297.367 131.654 -155.456 64.0083 -9.47905 -34.9435 -243.728 -79.609 18.7888 PRESSAVG: 132560 -113.69 1.34275 25.0468 -24.1782 111.186 26.2739 -23.5687 -38.1915 37.4962 GPRESSAVG: 132560 -115.296 14.2528 22.3499 -25.4801 109.54 27.9998 -21.8968 -45.4922 42.8959 TIMING: 132560 CPU: 348.778, 0.00255768/step Wall: 348.778, 0.00255768/step, 2.84187e-05 hours remaining, 209.265625 MB of memory in use. ENERGY: 132560 569.9245 1630.9880 1758.9166 101.3241 -218541.7573 19296.0955 100.0106 0.0000 31708.2163 -163376.2817 274.9901 -195084.4980 -163288.7175 275.3314 -127.7493 -96.0190 552190.2536 11.6641 12.3798 PRESSURE: 132600 -21.6109 33.8738 77.3878 34.4906 -66.0019 -21.2864 -26.7099 -85.1411 -187.686 GPRESSURE: 132600 -23.9795 -18.8634 105.419 35.1237 -1.49202 -92.3785 -124.95 0.77945 -146.708 PRESSAVG: 132600 -9.23686 122.965 -5.16347 134.956 68.2158 0.309799 -85.2879 -65.517 65.388 GPRESSAVG: 132600 -11.8959 112.453 10.395 135.199 66.0424 2.49334 -85.7073 -52.9589 70.3007 TIMING: 132600 CPU: 348.88, 0.00254738/step Wall: 348.88, 0.00254738/step, 0 hours remaining, 209.265625 MB of memory in use. ENERGY: 132600 573.7810 1610.8441 1758.7311 92.0595 -219021.9650 19500.0141 101.5649 0.0000 31982.0033 -163402.9671 277.3645 -195384.9704 -163317.0891 276.4198 -91.7662 -57.3933 551725.9050 41.4557 41.4824 TCL: Setting parameter langevintemp to 280 TCL: Setting parameter langevinpistontemp to 280 TCL: Running for 600 steps PRESSURE: 132600 -17.6233 34.827 75.3616 35.4441 -69.7117 -20.079 -28.7364 -83.9338 -191.214 GPRESSURE: 132600 -24.129 -18.7469 106.107 35.2405 -1.64448 -92.5548 -124.262 0.60304 -147.109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 132600 573.7810 1610.8441 1758.7311 92.0595 -219021.9664 19500.0142 101.5649 0.0000 31981.0589 -163403.9127 277.3563 -195384.9716 -163316.6923 277.3563 -92.8498 -57.6273 551725.9050 -92.8498 -57.6273 PRESSURE: 132640 0.718775 28.7618 26.7463 -50.1948 33.0552 116.379 -45.3278 65.1447 -42.256 GPRESSURE: 132640 78.7829 10.8138 35.09 -84.9611 27.6345 174.893 -60.4853 39.7159 -28.8734 PRESSAVG: 132640 59.6832 -28.1452 15.1318 -64.6252 -11.0981 60.2799 -71.3009 1.22402 -127.511 GPRESSAVG: 132640 60.2857 -15.9 0.599616 -65.1138 -9.40099 60.332 -71.1228 -2.3692 -130.733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132640 CPU: 348.988, 0.00256339/step Wall: 348.988, 0.00256339/step, 0.000398749 hours remaining, 209.265625 MB of memory in use. ENERGY: 132640 559.4490 1644.8862 1752.5598 101.4844 -219058.4233 19619.5731 104.8968 0.0000 31930.7601 -163344.8139 276.9201 -195275.5740 -163254.2251 277.2624 -2.8273 25.8480 552135.9250 -26.3086 -26.6160 PRESSURE: 132680 12.2876 77.2084 -69.7041 -42.7291 51.8684 15.5458 -69.4507 44.8129 -97.5367 GPRESSURE: 132680 78.3873 54.4604 27.3524 -43.436 101.563 20.3993 -116.721 43.7717 -105.594 PRESSAVG: 132680 9.98903 119.084 -20.9576 12.4391 -3.15584 -30.8428 -59.8281 -47.6572 -31.2883 GPRESSAVG: 132680 17.3159 111.472 -21.6686 16.5369 -8.61325 -22.7435 -49.0701 -51.2425 -32.5955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132680 CPU: 349.091, 0.00256762/step Wall: 349.091, 0.00256762/step, 0.000370878 hours remaining, 209.265625 MB of memory in use. ENERGY: 132680 578.2155 1642.0879 1753.3929 84.1123 -218894.2729 19630.2406 101.8715 0.0000 31847.8169 -163256.5354 276.2008 -195104.3523 -163172.0126 277.0363 -11.1269 24.7855 553352.4611 -8.1517 -7.9643 PRESSURE: 132720 65.8934 -7.56357 -10.4596 -106.808 -95.3234 -41.4664 -18.4906 22.6622 -108.969 GPRESSURE: 132720 139.549 -70.5491 23.4977 -46.8845 -98.3875 -120.224 -36.8195 26.416 -82.8114 PRESSAVG: 132720 4.58597 100.892 -36.3715 -24.0479 -39.7415 -13.9954 -44.9077 46.9247 -35.2563 GPRESSAVG: 132720 6.85877 97.9658 -28.5069 -31.82 -37.4159 -23.0886 -66.4408 45.632 -37.9557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132720 CPU: 349.194, 0.00257313/step Wall: 349.194, 0.00257313/step, 0.000343084 hours remaining, 209.265625 MB of memory in use. ENERGY: 132720 527.3867 1663.5908 1747.1667 95.9278 -218500.1181 19398.8014 97.8795 0.0000 31737.1791 -163232.1860 275.2413 -194969.3651 -163140.4210 276.7951 -46.1331 -13.8831 553290.6312 -23.4706 -22.8376 PRESSURE: 132760 38.0308 32.9846 -86.5136 103.65 -356.157 -161.56 -26.6406 -95.4195 -27.6982 GPRESSURE: 132760 16.6021 -22.0537 -107.224 64.5918 -245.649 -177.417 -1.89156 -18.1573 -12.5174 PRESSAVG: 132760 -43.5074 -158.338 -26.326 -173.09 28.3345 -65.7659 4.47022 -9.18011 34.5986 GPRESSAVG: 132760 -46.3858 -153.61 -30.7621 -175.761 30.8595 -64.1778 20.1452 -12.2554 35.4562 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132760 CPU: 349.297, 0.00256678/step Wall: 349.297, 0.00256678/step, 0.000313718 hours remaining, 209.265625 MB of memory in use. ENERGY: 132760 557.0487 1651.6220 1773.3426 103.7724 -218560.6940 19368.2090 95.8847 0.0000 31869.3267 -163141.4879 276.3873 -195010.8146 -163054.6954 276.5507 -115.2749 -80.5215 553247.4154 6.4752 6.6433 PRESSURE: 132800 96.1133 -94.1341 -27.8182 51.917 -148.596 23.5909 7.0465 66.4201 -36.9326 GPRESSURE: 132800 116.229 -73.1107 -36.146 91.8074 -67.9753 -47.8178 27.2007 -1.4957 -26.5787 PRESSAVG: 132800 117.03 -100.19 -90.1242 19.2284 -146.995 -79.5386 -48.4101 -29.5297 -28.964 GPRESSAVG: 132800 117.421 -103.631 -88.3663 29.9671 -151.977 -82.2319 -58.8101 -24.4936 -24.4051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132800 CPU: 349.399, 0.00255195/step Wall: 349.399, 0.00255195/step, 0.00028355 hours remaining, 209.265625 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: 132800 524.5137 1655.1941 1767.3747 90.4956 -218371.6352 19325.6969 99.6067 0.0000 31822.8612 -163085.8922 275.9844 -194908.7534 -162995.5530 275.9488 -29.8053 7.2252 553388.6136 -19.6431 -19.6536 PRESSURE: 132840 -98.3039 86.2904 -198.658 206.614 73.4613 143.524 -150.305 160.384 -71.7489 GPRESSURE: 132840 -68.2027 121.785 -205.542 112.981 74.6773 12.4442 -108.586 228.097 -0.47184 PRESSAVG: 132840 -87.9244 63.068 -14.1712 197.598 66.0176 -88.3813 39.1276 -57.1055 42.6612 GPRESSAVG: 132840 -94.518 65.5851 -14.0284 188.962 70.4746 -77.7801 49.2301 -55.8555 44.0879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132840 CPU: 349.501, 0.00254724/step Wall: 349.501, 0.00254724/step, 0.000254724 hours remaining, 209.265625 MB of memory in use. ENERGY: 132840 553.8158 1657.3433 1770.1489 89.7055 -218728.0537 19535.8988 104.7917 0.0000 31969.7894 -163046.5603 277.2586 -195016.3497 -162957.5351 275.7204 -32.1971 2.0009 553425.5598 6.9181 6.6815 PRESSURE: 132880 24.0187 -18.6588 41.9401 21.2296 96.2156 85.2504 30.3997 100.641 116.332 GPRESSURE: 132880 83.5564 -31.7124 3.64715 100.58 146.898 100.275 67.6753 -28.8394 97.7719 PRESSAVG: 132880 42.0193 -60.2062 -29.3725 18.6398 -96.7688 0.430886 -14.0262 15.633 12.9305 GPRESSAVG: 132880 46.7418 -60.3608 -26.1222 33.2292 -99.4176 -13.0479 -21.8246 17.6046 11.383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132880 CPU: 349.603, 0.00256612/step Wall: 349.603, 0.00256612/step, 0.0002281 hours remaining, 209.265625 MB of memory in use. ENERGY: 132880 559.7415 1692.1990 1750.5895 85.1588 -219061.2679 19813.7063 103.1654 0.0000 32042.2942 -163014.4133 277.8874 -195056.7074 -162931.4165 276.8394 78.8555 109.4089 553480.8676 -13.9397 -13.7643 PRESSURE: 132920 -71.3384 9.23654 -23.0835 -94.5917 -74.7501 72.4031 -4.02163 71.5453 191.506 GPRESSURE: 132920 -61.7197 52.8591 53.2012 -119.059 3.61678 102.155 -118.005 61.8388 191.155 PRESSAVG: 132920 -141.552 151.65 -13.3276 112.692 75.9999 34.4944 -11.1944 49.3651 95.8371 GPRESSAVG: 132920 -145.971 146.951 -9.83525 104.697 79.4789 30.6201 -10.5415 46.5784 96.2584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132920 CPU: 349.706, 0.00256048/step Wall: 349.706, 0.00256048/step, 0.000199148 hours remaining, 209.265625 MB of memory in use. ENERGY: 132920 555.8834 1638.1832 1769.6242 103.9194 -218958.1726 19669.7896 102.4821 0.0000 32116.7362 -163001.5546 278.5330 -195118.2908 -162913.5543 278.4712 15.1393 44.3505 553790.8649 10.0950 9.9221 PRESSURE: 132960 -186.982 109.488 128.719 21.0648 -58.112 -256.716 109.446 -258.489 132.812 GPRESSURE: 132960 -143.442 83.4815 100.24 -0.947929 -25.09 -266.431 97.1839 -245.683 162.019 PRESSAVG: 132960 -46.3482 109.278 -22.726 14.4586 -31.2629 -129.229 -23.1869 -130.696 177.306 GPRESSAVG: 132960 -41.907 112.387 -31.7463 14.6815 -33.6868 -127.662 -19.4166 -121.571 176.37 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132960 CPU: 349.808, 0.00256245/step Wall: 349.808, 0.00256245/step, 0.00017083 hours remaining, 209.265625 MB of memory in use. ENERGY: 132960 557.1706 1675.9669 1762.7545 95.5299 -218740.3014 19596.3490 100.5162 0.0000 31890.4309 -163061.5835 276.5704 -194952.0144 -162971.2224 277.5184 -37.4273 -2.1711 554589.7299 33.2316 33.5920 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES PRESSURE: 133000 8.35785 168.533 38.26 43.7884 -99.3864 -82.4753 -50.1317 -103.228 -42.273 GPRESSURE: 133000 16.094 179.374 43.9985 45.1362 -46.4393 -44.9759 -119.646 -46.8639 -3.66574 PRESSAVG: 133000 3.26022 59.3704 32.5245 -51.7976 -38.6812 -96.6877 -28.5805 -111.455 84.7655 GPRESSAVG: 133000 1.42282 65.44 28.6735 -56.37 -40.3136 -91.5566 -25.5745 -124.159 87.2285 TIMING: 133000 CPU: 349.956, 0.00370373/step Wall: 349.956, 0.00370373/step, 0.000205763 hours remaining, 209.390625 MB of memory in use. ENERGY: 133000 538.3204 1652.2294 1780.5379 89.4395 -218581.5363 19510.2540 97.7327 0.0000 31870.4057 -163042.6168 276.3967 -194913.0225 -162949.0917 277.2979 -44.4339 -11.3370 554692.0865 16.4482 16.1126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133040 -331.944 50.1825 27.8337 -96.8163 -136.289 36.6715 -29.4791 31.0984 -279.655 GPRESSURE: 133040 -284.584 -21.9304 -38.0319 -32.0289 -91.64 -70.5569 6.99202 72.4769 -263.682 PRESSAVG: 133040 -62.9064 86.5981 29.5079 -52.7722 37.0555 -50.7048 -60.3839 -61.1975 26.1618 GPRESSAVG: 133040 -59.1629 81.4387 32.4575 -54.3997 36.7483 -51.8124 -57.6778 -62.9169 22.5526 TIMING: 133040 CPU: 350.065, 0.00272119/step Wall: 350.065, 0.00272119/step, 0.000120942 hours remaining, 209.390625 MB of memory in use. ENERGY: 133040 536.2146 1596.8860 1756.2382 91.0370 -218130.5615 19071.3185 104.0251 0.0000 31939.9992 -163034.8429 277.0002 -194974.8421 -162945.1494 276.5647 -249.2962 -213.3019 555583.0463 0.1036 0.0460 PRESSURE: 133080 -22.8591 110.803 -42.0328 20.5812 -78.8619 -133.699 -54.8199 -102.076 19.0855 GPRESSURE: 133080 15.4001 136.916 -35.3393 -14.5297 -37.4981 -153.65 45.9224 -80.4966 37.8996 PRESSAVG: 133080 53.5541 64.6947 92.4644 -57.5702 -33.8906 -102.466 65.721 -90.1981 -5.44386 GPRESSAVG: 133080 51.6318 67.3937 88.1182 -56.11 -30.9255 -102.196 62.9914 -88.9078 -5.43334 TIMING: 133080 CPU: 350.168, 0.00256381/step Wall: 350.168, 0.00256381/step, 8.54604e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 133080 552.3255 1606.3617 1764.6929 98.8966 -218441.9972 19543.9077 98.9456 0.0000 31733.3286 -163043.5386 275.2079 -194776.8672 -162958.3976 276.0786 -27.5452 5.2672 555289.5174 4.7399 5.0910 PRESSURE: 133120 35.1004 99.2849 8.97855 1.27914 111.478 -115.485 23.2059 -102.626 -0.455973 GPRESSURE: 133120 53.3332 86.5113 -67.8904 -68.1884 121.787 -207.117 57.3714 -154.44 71.2846 PRESSAVG: 133120 32.4261 -10.9028 -51.9909 -104.558 -168.625 -212.839 -54.1833 -189.824 61.5256 GPRESSAVG: 133120 35.0543 -2.60784 -47.1399 -112.312 -170.426 -206.705 -52.7328 -185.733 61.1099 TIMING: 133120 CPU: 350.27, 0.0025632/step Wall: 350.27, 0.0025632/step, 5.69601e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 133120 538.0028 1667.0712 1760.3152 93.9396 -218821.6938 19644.8217 93.9608 0.0000 31956.2557 -163067.3269 277.1412 -195023.5826 -162981.6449 277.4466 48.7074 82.1350 553546.1165 -24.8911 -24.7539 PRESSURE: 133160 26.3662 30.3605 26.8182 -108.818 48.1439 -298.25 79.3171 -298.812 238.683 GPRESSURE: 133160 48.5076 22.8586 2.37344 -96.1336 79.3408 -234.841 66.0441 -311.609 285.322 PRESSAVG: 133160 -91.3362 57.2798 -32.9355 -67.0888 -14.8658 -153.069 7.99798 -151.836 82.5469 GPRESSAVG: 133160 -96.6808 43.443 -27.9358 -50.6568 -6.15975 -163.658 4.44259 -147.735 78.5434 TIMING: 133160 CPU: 350.372, 0.00255439/step Wall: 350.372, 0.00255439/step, 2.83822e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 133160 531.9662 1633.1869 1765.3895 91.4103 -218966.7269 19639.9193 101.2655 0.0000 32115.2384 -163088.3508 278.5200 -195203.5891 -163000.2675 277.3594 104.3979 137.7234 553383.3719 -7.8850 -8.0990 PRESSURE: 133200 -24.3989 -142.071 -54.3135 -210.459 19.088 120.45 2.11315 148.481 -232.119 GPRESSURE: 133200 19.3565 -88.0146 -98.1622 -289.536 26.2162 71.0326 -13.106 206.906 -183.227 PRESSAVG: 133200 195.498 24.5802 4.41951 -73.6202 -4.6299 -65.157 61.0756 -54.4722 -70.2621 GPRESSAVG: 133200 197.396 27.0777 -6.23063 -74.7987 -8.16347 -61.436 61.5733 -52.6165 -69.5359 TIMING: 133200 CPU: 350.474, 0.00254405/step Wall: 350.474, 0.00254405/step, 0 hours remaining, 209.390625 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: 133200 550.8574 1631.3550 1758.0702 96.0772 -218681.8603 19478.9497 108.2026 0.0000 31938.7842 -163119.5641 276.9897 -195058.3483 -163030.7070 276.8670 -79.1433 -45.8848 553499.6095 40.2020 39.8990 TCL: Setting parameter langevintemp to 281 TCL: Setting parameter langevinpistontemp to 281 TCL: Running for 600 steps PRESSURE: 133200 -29.2778 -140.16 -52.7974 -208.548 20.0007 120.755 3.62923 148.786 -231.822 GPRESSURE: 133200 18.9559 -88.2047 -97.5295 -289.727 26.5735 71.485 -12.4733 207.358 -182.885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133200 550.8574 1631.3550 1758.0702 96.0772 -218681.8607 19478.9497 108.2026 0.0000 31937.8262 -163120.5226 276.9814 -195058.3487 -163033.6028 276.9814 -80.3664 -45.7850 553499.6095 -80.3664 -45.7850 PRESSURE: 133240 -363.356 -145.817 45.0002 -138.608 -10.8501 77.6218 102.796 116.506 -178.583 GPRESSURE: 133240 -346.279 -104.443 -11.3779 -135.312 40.554 110.338 134.007 51.5353 -160.577 PRESSAVG: 133240 -189.202 -95.9195 -11.239 -131.299 126.843 33.9358 53.1809 77.7084 47.4299 GPRESSAVG: 133240 -187.082 -101.268 1.80216 -137.583 123.394 28.4274 52.8228 72.0993 47.4788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133240 CPU: 350.582, 0.00255327/step Wall: 350.582, 0.00255327/step, 0.000397176 hours remaining, 209.390625 MB of memory in use. ENERGY: 133240 551.7929 1666.4175 1745.3711 82.9140 -218219.7786 19242.8365 102.5649 0.0000 31754.2055 -163073.6764 275.3889 -194827.8819 -162991.5539 276.5231 -184.2631 -155.4339 553727.9020 -4.9762 -5.4029 PRESSURE: 133280 -443.836 -78.2288 28.2774 23.9989 36.1079 104.774 61.9123 110.951 -143.989 GPRESSURE: 133280 -411.154 -44.2091 1.61706 78.1599 33.2703 73.1996 50.7037 48.5446 -67.1013 PRESSAVG: 133280 -59.449 -80.6707 -3.80718 -17.8883 -8.1168 70.9219 30.6026 86.749 53.4412 GPRESSAVG: 133280 -58.7124 -84.1885 -6.77583 -16.8357 -7.73852 73.5053 31.707 86.6416 52.8563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133280 CPU: 350.684, 0.00255604/step Wall: 350.684, 0.00255604/step, 0.000369206 hours remaining, 209.390625 MB of memory in use. ENERGY: 133280 521.8059 1686.0605 1741.4044 89.7864 -218275.6087 19090.9953 96.5184 0.0000 32002.7032 -163046.3345 277.5440 -195049.0378 -162965.8639 277.2951 -183.9058 -148.3283 552827.0945 -4.7082 -4.5315 PRESSURE: 133320 50.0097 -71.0393 -41.0374 -24.6102 154.829 274.737 -29.5344 240.044 168.705 GPRESSURE: 133320 66.6773 -79.8673 -20.3756 -22.718 142.28 231.985 -174.464 236.435 250.84 PRESSAVG: 133320 -97.6924 -189.331 -28.0356 -125.707 105.996 45.6625 1.78068 34.1099 -79.8305 GPRESSAVG: 133320 -103.199 -187.688 -34.2643 -122.75 102.719 41.6931 -0.645677 32.5904 -70.6518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133320 CPU: 350.787, 0.0025641/step Wall: 350.787, 0.0025641/step, 0.00034188 hours remaining, 209.390625 MB of memory in use. ENERGY: 133320 538.5932 1651.2236 1766.0967 92.5613 -218917.4968 19575.2702 102.9969 0.0000 32099.0578 -163091.6971 278.3797 -195190.7549 -163004.2279 278.1205 124.5146 153.2660 551208.4562 -23.8424 -23.7107 PRESSURE: 133360 -2.17857 35.0265 32.1244 70.6221 46.0178 -131.979 -24.892 -145.345 191.886 GPRESSURE: 133360 44.2785 65.6515 45.6156 162.768 66.8724 -84.1147 -51.6762 -75.6123 233.47 PRESSAVG: 133360 -35.0976 -31.873 -41.4079 17.3443 108.316 192.589 -62.8498 155.206 110.49 GPRESSAVG: 133360 -32.4969 -29.1216 -41.0722 21.2443 109.065 194.969 -64.3803 156.247 107.023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133360 CPU: 350.89, 0.00256492/step Wall: 350.89, 0.00256493/step, 0.000313491 hours remaining, 209.390625 MB of memory in use. ENERGY: 133360 538.2233 1657.2196 1778.1650 87.6557 -219017.9937 19718.2930 109.2397 0.0000 31998.2402 -163130.9573 277.5053 -195129.1975 -163044.0003 277.3847 78.5750 114.8735 552257.4818 61.2361 61.1968 PRESSURE: 133400 61.4765 -108.468 20.4856 -104.939 240.414 -35.9565 -141.729 -3.34086 37.5244 GPRESSURE: 133400 120.249 -62.2509 63.0142 -215.354 249.937 -89.2758 -177.256 59.9534 70.9516 PRESSAVG: 133400 -33.456 -65.1184 3.89872 -49.2379 73.0329 28.0305 -95.7671 35.0403 65.4624 GPRESSAVG: 133400 -35.2613 -58.6901 0.958174 -62.8388 72.9232 32.6909 -92.5538 30.8891 65.8072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133400 CPU: 350.992, 0.00256413/step Wall: 350.992, 0.00256413/step, 0.000284904 hours remaining, 209.390625 MB of memory in use. ENERGY: 133400 576.4645 1637.0050 1773.0145 94.4247 -218873.7312 19764.2900 108.0300 0.0000 31899.7476 -163020.7548 276.6512 -194920.5024 -162933.3859 277.6348 113.1384 147.0459 552036.5383 35.0131 34.4897 PRESSURE: 133440 -276.794 -23.0374 -77.1068 -87.405 -26.4265 -84.9474 -249.952 -9.23069 -39.1896 GPRESSURE: 133440 -282.415 -10.8975 -136.975 -139.955 40.2645 -66.3348 -216.198 83.3276 20.2731 PRESSAVG: 133440 -82.1448 -49.83 -61.4786 -74.5288 116.117 -129.773 -243.778 -71.5495 -0.0895677 GPRESSAVG: 133440 -82.3627 -57.4321 -56.5073 -67.4095 119.812 -135.37 -248.593 -70.0459 -3.11696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133440 CPU: 351.094, 0.00255972/step Wall: 351.094, 0.00255972/step, 0.000255972 hours remaining, 209.390625 MB of memory in use. ENERGY: 133440 553.7516 1611.4206 1749.3547 97.4222 -218757.6145 19469.4762 106.6714 0.0000 32162.7817 -163006.7361 278.9323 -195169.5178 -162915.6482 277.4845 -114.1368 -73.9591 552936.8265 11.2941 11.4442 PRESSURE: 133480 55.5951 -136.374 133.973 -131.455 -36.4995 -78.3878 46.8581 30.2975 -96.2114 GPRESSURE: 133480 100.563 -161.857 103.743 -109.811 37.4071 -163.202 -14.1141 126.784 -118.646 PRESSAVG: 133480 79.7604 -31.3985 10.4134 -80.1542 -53.7227 -130.425 -111.98 -36.0193 -27.391 GPRESSAVG: 133480 76.2184 -23.8942 16.5578 -80.0957 -53.6466 -129.723 -118.411 -30.4113 -24.9909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133480 CPU: 351.197, 0.00257236/step Wall: 351.197, 0.00257236/step, 0.000228654 hours remaining, 209.390625 MB of memory in use. ENERGY: 133480 532.0172 1630.6008 1769.8062 86.4675 -218507.6295 19470.5811 104.8714 0.0000 31897.7563 -163015.5290 276.6339 -194913.2853 -162922.1825 276.3241 -25.7053 6.4415 552541.0615 -0.4511 -0.8064 PRESSURE: 133520 85.631 -132.064 20.2741 -89.2277 -25.5548 -90.7403 -98.8352 -39.4777 -143.383 GPRESSURE: 133520 145.985 -227.881 -38.4811 -12.0017 28.2131 -97.0974 -99.6828 -24.0294 -162.256 PRESSAVG: 133520 164.887 -77.8685 42.2233 -49.9469 -81.664 44.2786 -57.7654 130.509 -94.7533 GPRESSAVG: 133520 171.332 -83.231 42.1499 -49.4397 -85.3671 55.3669 -43.832 125.034 -97.4659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133520 CPU: 351.3, 0.00257651/step Wall: 351.3, 0.00257651/step, 0.000200395 hours remaining, 209.390625 MB of memory in use. ENERGY: 133520 556.1189 1659.2322 1760.2770 88.9611 -218721.8022 19461.1668 102.5517 0.0000 31909.7059 -163183.7887 276.7375 -195093.4946 -163088.7078 277.0184 -27.7689 3.9809 552229.4084 -3.8433 -3.8337 PRESSURE: 133560 -386.617 -29.09 -4.68045 -75.6062 176.789 106.36 -45.5918 112.378 48.6575 GPRESSURE: 133560 -320.27 -64.7905 -32.036 -59.9994 209.822 26.764 -27.4393 130.402 52.0365 PRESSAVG: 133560 -64.286 -13.6234 -51.7264 -9.1986 162.582 -98.8753 -139.686 -72.5437 -36.3145 GPRESSAVG: 133560 -65.2956 -10.3409 -66.7087 -13.3357 162.467 -100.952 -142.271 -70.9036 -35.0622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133560 CPU: 351.403, 0.00257157/step Wall: 351.403, 0.00257157/step, 0.000171438 hours remaining, 209.390625 MB of memory in use. ENERGY: 133560 551.8732 1636.0118 1758.0195 98.7235 -218400.3047 19309.8682 92.2830 0.0000 31806.0812 -163147.4444 275.8388 -194953.5255 -163055.5298 276.2166 -53.7235 -19.4707 553291.5109 20.6606 20.7029 PRESSURE: 133600 -385.324 -300.359 100.723 -384.328 -13.0269 -11.3269 116.858 -14.9935 -268.885 GPRESSURE: 133600 -357.313 -283.791 81.6678 -321.409 15.1281 -29.413 119.644 27.6367 -231.536 PRESSAVG: 133600 -138.204 -11.1575 -82.0223 -88.4853 97.7757 156.684 -100.213 150.021 -9.20117 GPRESSAVG: 133600 -133.255 -19.2283 -81.2537 -85.4294 95.3883 153.752 -102.393 150.067 -12.5634 TIMING: 133600 CPU: 351.506, 0.00256287/step Wall: 351.506, 0.00256287/step, 0.000142382 hours remaining, 209.390625 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: 133600 570.7551 1644.9376 1763.6814 96.8566 -218134.3577 19074.9982 93.6819 0.0000 31814.4558 -163074.9910 275.9115 -194889.4468 -162988.9091 275.8256 -222.4119 -191.2402 553630.4768 -16.5430 -16.8099 PRESSURE: 133640 -159.023 34.2296 7.7696 -54.6556 -380.159 35.7987 -34.3118 27.4294 54.4248 GPRESSURE: 133640 -129.129 66.0691 63.6666 -67.0854 -312.013 -118.398 -62.3768 109.215 45.9991 PRESSAVG: 133640 -46.6507 16.147 -62.8358 -75.3591 65.0506 -39.9781 -61.7285 -35.452 -15.8788 GPRESSAVG: 133640 -52.1469 13.7577 -58.4347 -70.4301 72.3514 -41.3078 -61.1321 -27.0885 -18.2812 TIMING: 133640 CPU: 351.609, 0.00257427/step Wall: 351.609, 0.00257427/step, 0.000114412 hours remaining, 209.390625 MB of memory in use. ENERGY: 133640 547.9343 1643.1444 1769.0761 88.8778 -218211.2273 19107.9330 119.1121 0.0000 31943.7214 -162991.4284 277.0325 -194935.1497 -162907.4082 276.6634 -161.5857 -131.7143 552839.3117 0.8404 0.6411 PRESSURE: 133680 0.508113 163.366 98.3336 98.089 -30.4368 -44.9261 23.0638 -39.06 -99.0322 GPRESSURE: 133680 56.7431 86.7265 124.165 135.971 14.0754 -13.7422 31.9188 44.6812 -97.1335 PRESSAVG: 133680 5.19389 71.9649 36.4735 -7.51084 -16.9408 71.9135 -35.3506 71.3083 -34.0942 GPRESSAVG: 133680 6.04444 85.336 52.998 -21.0257 -17.7299 75.2852 -39.5657 61.2641 -32.2449 TIMING: 133680 CPU: 351.711, 0.00256622/step Wall: 351.711, 0.00256622/step, 8.55408e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 133680 542.8700 1662.4466 1759.0862 100.1721 -218441.4657 19373.7309 112.1024 0.0000 31937.9560 -162953.1014 276.9825 -194891.0574 -162867.1454 276.7743 -42.9869 -8.7717 552177.3372 -15.2804 -14.6434 PRESSURE: 133720 -156.636 -4.40621 152.51 -47.3923 -202.299 93.6084 148.291 76.8282 -32.0548 GPRESSURE: 133720 -86.0514 -49.1699 159.716 -35.8981 -234.71 56.3142 131.912 123.407 37.3199 PRESSAVG: 133720 -67.8443 14.3126 144.649 -42.6842 -60.4133 -20.5417 104.04 -25.3559 108.513 GPRESSAVG: 133720 -65.8546 10.0936 135.452 -30.8292 -60.988 -32.3489 108.337 -19.3592 107.242 TIMING: 133720 CPU: 351.814, 0.00255929/step Wall: 351.814, 0.00255929/step, 5.68732e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 133720 563.3719 1624.7196 1771.5745 82.1681 -218587.2933 19362.9633 103.1958 0.0000 32201.6127 -162877.6873 279.2691 -195079.3001 -162794.1116 277.8384 -130.3301 -94.4807 552885.2256 -6.5816 -6.5335 PRESSURE: 133760 -25.0501 194.245 210.567 176.941 27.346 85.1387 190.056 101.095 -217.059 GPRESSURE: 133760 0.394025 169.85 162.591 144.498 49.6158 -8.78947 162.109 161.717 -156.707 PRESSAVG: 133760 15.6842 118.939 136.055 82.9399 -27.3607 44.0122 127.782 36.7098 -29.6993 GPRESSAVG: 133760 19.5341 118.79 136.484 80.4941 -35.886 55.8596 125.318 28.5052 -24.0577 TIMING: 133760 CPU: 351.916, 0.00256313/step Wall: 351.916, 0.00256314/step, 2.84793e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 133760 557.4441 1662.6440 1773.0435 83.0771 -218557.7058 19454.6043 111.3621 0.0000 32122.8756 -162792.6551 278.5862 -194915.5308 -162704.7139 277.4770 -71.5876 -35.5657 552954.0551 -13.7919 -13.4699 PRESSURE: 133800 -180.1 180.863 34.392 232 -125.964 -71.2133 -32.1532 -17.3542 8.05358 GPRESSURE: 133800 -159.026 138.001 18.5796 187.872 -118.913 -105.817 -4.05157 22.3574 74.9109 PRESSAVG: 133800 70.0483 85.1655 46.1633 93.5089 61.253 76.6202 -5.51765 112.897 -89.2534 GPRESSAVG: 133800 60.3884 86.0998 35.6452 88.1402 70.0369 70.7059 2.19999 114.182 -87.3315 TIMING: 133800 CPU: 352.019, 0.00255866/step Wall: 352.019, 0.00255866/step, 0 hours remaining, 209.390625 MB of memory in use. ENERGY: 133800 539.0228 1660.4509 1769.0922 94.6254 -218021.4742 19055.7002 100.9405 0.0000 31974.7384 -162826.9037 277.3015 -194801.6422 -162739.4512 278.6025 -99.3367 -67.6762 553015.4410 14.0160 14.3646 TCL: Setting parameter langevintemp to 282 TCL: Setting parameter langevinpistontemp to 282 TCL: Running for 600 steps PRESSURE: 133800 -176.244 181.804 30.4828 232.941 -123.586 -69.49 -36.0624 -15.6309 6.79437 GPRESSURE: 133800 -158.667 138.108 19.2426 187.979 -119.227 -105.972 -3.38857 22.2029 74.344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 133800 539.0228 1660.4509 1769.0922 94.6254 -218021.4743 19055.7002 100.9405 0.0000 31973.7922 -162827.8501 277.2933 -194801.6423 -162740.2551 277.2933 -97.6788 -67.8500 553015.4410 -97.6788 -67.8500 PRESSURE: 133840 -148.402 14.9567 41.0024 141.596 -90.6713 -3.1607 19.5066 49.7941 68.1585 GPRESSURE: 133840 -125.719 -15.1864 95.8825 162.864 -80.9425 -26.6416 -113.814 62.6356 136.721 PRESSAVG: 133840 -52.0005 51.4263 33.5688 158.094 -38.757 -106.427 -12.6727 -44.2864 10.7228 GPRESSAVG: 133840 -48.6197 46.6223 44.3264 161.758 -40.9686 -106.715 -23.8538 -44.3257 8.40262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133840 CPU: 352.127, 0.00256111/step Wall: 352.127, 0.00256111/step, 0.000398395 hours remaining, 209.390625 MB of memory in use. ENERGY: 133840 540.1558 1664.8343 1756.0196 83.7563 -218143.7324 19348.7544 94.9810 0.0000 31976.1214 -162679.1096 277.3135 -194655.2310 -162584.6630 277.4141 -56.9714 -23.3135 553278.5656 -26.6782 -27.0619 PRESSURE: 133880 44.0995 14.5929 -105.91 81.1079 159.51 -11.1646 -92.851 18.6512 -167.84 GPRESSURE: 133880 61.7126 -41.3728 -105.117 78.0986 171.916 -109.38 -136.346 -20.7214 -106.622 PRESSAVG: 133880 4.42311 2.56115 -77.6115 99.5078 100.042 -101.89 -85.7758 -61.081 -7.87977 GPRESSAVG: 133880 3.94636 9.38565 -78.1324 95.2936 101.471 -99.8298 -88.3717 -52.8978 -9.64012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133880 CPU: 352.23, 0.00256451/step Wall: 352.23, 0.0025645/step, 0.000370428 hours remaining, 209.390625 MB of memory in use. ENERGY: 133880 535.6445 1662.4783 1756.6382 89.2382 -218347.3062 19437.4515 102.6103 0.0000 32132.6477 -162630.5975 278.6710 -194763.2452 -162550.4459 278.3987 11.9234 42.3356 552982.5732 32.1951 31.9257 PRESSURE: 133920 -84.4523 54.3596 -174.292 58.2005 -324.726 -60.8374 -142.599 -110.795 64.3278 GPRESSURE: 133920 -57.1198 -18.0827 -144.21 218.514 -267.199 42.8615 -149.112 -220.731 83.0894 PRESSAVG: 133920 64.938 56.1186 -115.493 102.436 -105.006 110.939 -94.1303 98.8149 34.7578 GPRESSAVG: 133920 67.4416 38.3004 -122.965 112.653 -108.268 114.011 -79.2743 98.2968 35.1441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133920 CPU: 352.332, 0.00255091/step Wall: 352.332, 0.00255091/step, 0.000340122 hours remaining, 209.390625 MB of memory in use. ENERGY: 133920 558.9554 1646.5444 1742.3293 97.7411 -218257.6489 19297.1339 100.5389 0.0000 32216.2813 -162598.1246 279.3963 -194814.4059 -162507.0693 279.0313 -114.9501 -80.4099 553168.6459 -1.7702 -1.8942 PRESSURE: 133960 -95.3727 70.4777 -225.93 88.6538 119.253 -146.433 -214.788 -159.51 -57.1398 GPRESSURE: 133960 -76.8688 105.882 -179.992 44.6419 142.179 -94.0651 -244.877 -248.021 9.23363 PRESSAVG: 133960 23.3938 28.7768 -134.967 33.302 -65.8382 -11.016 -93.674 -48.6811 63.0706 GPRESSAVG: 133960 22.4719 39.0063 -134.584 21.5144 -69.9737 -12.042 -101.017 -60.6139 68.4649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133960 CPU: 352.435, 0.00257338/step Wall: 352.435, 0.00257338/step, 0.000314524 hours remaining, 209.390625 MB of memory in use. ENERGY: 133960 527.7887 1661.4940 1782.3859 95.7299 -218424.5276 19460.1345 96.6795 0.0000 32201.6717 -162598.6433 279.2696 -194800.3151 -162516.6446 278.7199 -11.0866 24.8478 553213.0901 6.8754 6.9877 PRESSURE: 134000 5.09757 43.0676 -113.139 -7.30356 42.5249 -102.059 -154.21 -68.9093 -77.9641 GPRESSURE: 134000 58.3024 -18.97 -13.3133 64.3901 51.9443 -177.372 -219.093 -66.4603 -33.7072 PRESSAVG: 134000 24.6305 62.4493 -113.607 49.7514 61.4105 -18.3353 -136.801 -5.34567 21.7428 GPRESSAVG: 134000 27.701 56.0148 -108.726 59.6426 65.773 -23.8946 -143.087 3.71941 14.6512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134000 CPU: 352.539, 0.00260519/step Wall: 352.539, 0.00260519/step, 0.000289465 hours remaining, 209.390625 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: 134000 595.1786 1657.0946 1777.2731 89.9977 -218313.6706 19485.5006 96.8168 0.0000 31931.5016 -162680.3077 276.9265 -194611.8092 -162601.3575 278.7551 -10.1139 25.5132 553010.9515 35.9279 36.0417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134040 31.5059 153.059 73.6622 83.6376 9.24799 -90.6211 12.683 -45.4474 359.475 GPRESSURE: 134040 54.5801 116.119 129.834 84.8577 83.4185 -176.65 -27.338 -23.8066 358.418 PRESSAVG: 134040 95.641 212.263 52.0247 134.174 -19.0877 -29.5603 -1.55007 11.3414 12.0917 GPRESSAVG: 134040 95.4568 212.991 45.0878 135.557 -20.4876 -23.1554 6.51012 -6.80878 13.5972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134040 CPU: 352.663, 0.00311416/step Wall: 352.663, 0.00311416/step, 0.000311416 hours remaining, 209.390625 MB of memory in use. ENERGY: 134040 549.6998 1674.9825 1768.1406 93.3551 -218385.1560 19572.5171 95.3703 0.0000 32064.8191 -162566.2715 278.0827 -194631.0906 -162481.5290 278.4054 133.4095 165.4721 553332.1006 29.5483 29.5221 PRESSURE: 134080 92.4341 -61.0346 -65.1371 -108.288 155.803 -144.925 -45.6245 -75.3538 -19.6653 GPRESSURE: 134080 90.4959 -12.0172 -8.92724 -75.1247 194.528 -158.071 -54.8111 -26.2467 42.5772 PRESSAVG: 134080 -137.429 80.3591 -14.7204 31.8367 -48.358 -50.6363 -30.456 0.0152446 124.818 GPRESSAVG: 134080 -140.364 90.2416 -5.87118 21.013 -49.2954 -52.8481 -43.5782 17.251 128.589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134080 CPU: 352.766, 0.0025627/step Wall: 352.766, 0.00256271/step, 0.000227796 hours remaining, 209.390625 MB of memory in use. ENERGY: 134080 559.1048 1670.5422 1762.3258 93.5091 -218191.9659 19416.2811 91.8173 0.0000 32120.0551 -162478.3306 278.5618 -194598.3856 -162393.8616 277.8373 76.1904 109.2005 553479.6425 -20.3230 -20.3568 PRESSURE: 134120 -168.85 144.913 -78.519 28.0354 -29.4681 138.562 -102.005 221.697 295.193 GPRESSURE: 134120 -124.702 168.782 -131.183 24.0741 40.7079 159.039 -74.8441 126.88 283.661 PRESSAVG: 134120 -87.0999 54.1717 -70.0991 -31.046 45.1098 -35.18 -65.7991 47.2263 -8.06209 GPRESSAVG: 134120 -89.9514 50.8447 -71.8539 -18.9587 49.1882 -25.5099 -53.9968 37.6648 -10.5661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134120 CPU: 352.868, 0.00256761/step Wall: 352.868, 0.00256761/step, 0.000199703 hours remaining, 209.390625 MB of memory in use. ENERGY: 134120 546.7770 1646.4582 1770.4912 99.2901 -218099.4685 19457.3810 94.4546 0.0000 32138.7303 -162345.8862 278.7237 -194484.6165 -162253.4138 278.8965 32.2915 66.5557 553126.9862 -16.6841 -17.1098 PRESSURE: 134160 147.786 129.797 93.7185 39.988 89.065 -225.32 21.36 -163.634 23.251 GPRESSURE: 134160 188.584 157.143 146.801 11.5781 160.69 -163.647 39.0035 -185.44 24.0405 PRESSAVG: 134160 -53.2023 76.1589 -22.3119 -37.6976 -42.2013 32.0439 -70.4526 105.954 31.7871 GPRESSAVG: 134160 -50.8164 71.6642 -18.1135 -42.7103 -46.38 22.7651 -71.4173 114.477 33.6184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134160 CPU: 352.971, 0.00257489/step Wall: 352.971, 0.00257489/step, 0.000171659 hours remaining, 209.390625 MB of memory in use. ENERGY: 134160 533.8153 1703.8215 1779.7273 82.5978 -218029.7165 19327.1465 110.4634 0.0000 32253.9171 -162238.2276 279.7227 -194492.1447 -162148.6120 280.0212 86.7007 124.4381 553286.7389 -21.2055 -21.1927 PRESSURE: 134200 278.64 92.5266 -23.2169 58.4325 67.0826 24.9829 -52.5273 56.6429 91.9692 GPRESSURE: 134200 291.431 140.771 -128.838 50.0491 111.199 91.5037 12.908 -58.1939 139.14 PRESSAVG: 134200 63.2123 23.4795 -34.1243 -19.7653 187.585 12.4683 -76.4561 55.2033 -187.025 GPRESSAVG: 134200 62.1758 26.6123 -51.4875 -19.2621 191.566 12.6257 -74.5948 60.0648 -190.563 TIMING: 134200 CPU: 353.074, 0.00256863/step Wall: 353.074, 0.00256863/step, 0.000142702 hours remaining, 209.390625 MB of memory in use. ENERGY: 134200 571.1509 1689.1664 1771.3906 95.1700 -218421.5937 19632.0435 108.3087 0.0000 32314.2246 -162240.1391 280.2457 -194554.3637 -162152.6669 279.7636 145.8973 180.5899 552422.8721 21.2574 21.0598 PRESSURE: 134240 385.633 -108.9 -92.0144 -117.378 365.559 -149.875 -77.188 -111.937 302.568 GPRESSURE: 134240 457.687 -92.6761 -30.8573 -218.783 381.027 -58.0987 -107.811 -125.399 338.113 PRESSAVG: 134240 73.8073 -71.0588 -47.5692 -97.905 -101.234 -0.660448 -41.5408 26.8362 90.3977 GPRESSAVG: 134240 77.3922 -56.7874 -31.632 -114.662 -101.792 1.57329 -43.6942 6.49602 88.8047 TIMING: 134240 CPU: 353.176, 0.00255396/step Wall: 353.176, 0.00255396/step, 0.000113509 hours remaining, 209.390625 MB of memory in use. ENERGY: 134240 569.5897 1678.5362 1754.0098 95.1949 -218651.1861 19981.4358 111.5174 0.0000 32272.6598 -162188.2425 279.8852 -194460.9023 -162091.1053 278.9661 351.2535 392.2756 552046.4270 20.9905 21.4682 PRESSURE: 134280 20.2793 -89.0546 26.1129 -31.6432 -34.9205 -96.8259 -49.4356 -25.2009 78.0191 GPRESSURE: 134280 7.46733 -65.1939 -49.4744 -7.69022 27.0899 -22.3939 61.3248 -125.089 140.329 PRESSAVG: 134280 -91.8321 -153.536 -75.9637 -128.196 131.056 -15.4251 -108.975 32.5459 56.2433 GPRESSAVG: 134280 -98.6103 -171.368 -79.0357 -113.533 137.826 -20.8188 -109.135 42.4259 56.6619 TIMING: 134280 CPU: 353.279, 0.00256047/step Wall: 353.279, 0.00256048/step, 8.53492e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 134280 549.0005 1625.2940 1746.5992 95.4818 -218507.7242 19775.4364 111.8036 0.0000 32464.7146 -162139.3940 281.5508 -194604.1087 -162041.3689 280.2603 21.1260 58.2955 553593.0775 31.8223 31.9591 PRESSURE: 134320 -389.826 -35.0597 133.708 -38.2569 -2.38922 -46.9849 50.2145 21.4504 -23.626 GPRESSURE: 134320 -310.736 15.8248 76.8522 -36.6103 2.7001 -3.02978 -5.74114 73.3289 17.0392 PRESSAVG: 134320 -127.066 -50.0045 77.2014 -0.133943 42.2036 -139.685 -6.53138 -59.1367 -13.5835 GPRESSAVG: 134320 -120.486 -32.7307 67.6847 -3.14327 34.9231 -144.035 6.40686 -42.2697 -12.5722 TIMING: 134320 CPU: 353.381, 0.00255638/step Wall: 353.381, 0.00255638/step, 5.68084e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 134320 596.1762 1628.0387 1768.3437 98.8165 -218050.9651 19352.5857 114.8240 0.0000 32364.6870 -162127.4934 280.6833 -194492.1804 -162036.3917 280.0395 -138.6138 -96.9990 553898.1961 -32.8152 -32.7117 PRESSURE: 134360 -181.817 -209.763 -17.6562 -230.884 85.7686 -39.6313 -72.6279 -13.5133 412.252 GPRESSURE: 134360 -110.574 -198.891 47.2917 -202.567 118.091 -33.0142 -153.553 -27.5989 421.421 PRESSAVG: 134360 -59.2439 -70.272 10.0918 -96.713 17.0832 -34.1514 -70.4832 7.5945 182.828 GPRESSAVG: 134360 -64.8856 -81.315 17.5758 -96.1379 17.134 -24.3659 -86.2793 -3.05214 188.549 TIMING: 134360 CPU: 353.483, 0.00255175/step Wall: 353.483, 0.00255175/step, 2.83528e-05 hours remaining, 209.390625 MB of memory in use. ENERGY: 134360 548.1642 1658.3542 1762.2873 87.7304 -217944.9697 19532.7185 110.3095 0.0000 32111.3281 -162134.0776 278.4861 -194245.4057 -162042.6587 280.7707 105.4011 142.9793 553216.3812 46.8891 46.9325 PRESSURE: 134400 -105.784 -18.8771 151.132 -40.7666 -174.923 88.847 132.059 94.1433 -300.21 GPRESSURE: 134400 -62.1286 -44.9583 136.907 -33.3932 -160.867 37.0646 169.938 81.2113 -248.462 PRESSAVG: 134400 -74.5101 -132.723 91.3836 -152.71 3.79711 15.263 56.4947 29.0488 77.951 GPRESSAVG: 134400 -76.5748 -126.879 84.5366 -156.173 5.42045 15.4859 65.6113 28.6082 77.6522 TIMING: 134400 CPU: 353.585, 0.00255264/step Wall: 353.585, 0.00255264/step, 0 hours remaining, 209.390625 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: 134400 556.0166 1691.4340 1757.3361 91.2112 -217493.0681 19102.6185 105.7653 0.0000 32092.2829 -162096.4036 278.3209 -194188.6865 -162012.8186 279.5597 -193.6388 -157.1523 553673.2171 2.4127 2.1659 TCL: Setting parameter langevintemp to 283 TCL: Setting parameter langevinpistontemp to 283 TCL: Running for 600 steps PRESSURE: 134400 -103.908 -21.5046 147.63 -43.3939 -177.148 87.8467 128.556 93.143 -299.1 GPRESSURE: 134400 -62.7232 -44.4758 136.836 -32.9105 -160.995 36.318 169.867 80.4647 -248.806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134400 556.0166 1691.4340 1757.3361 91.2112 -217493.0683 19102.6185 105.7653 0.0000 32091.3173 -162097.3694 278.3125 -194188.6867 -162011.0045 278.3125 -193.3852 -157.5083 553673.2171 -193.3852 -157.5083 PRESSURE: 134440 -46.5456 -19.0247 -217.106 -58.1492 -34.6698 39.8537 -218.788 38.649 -413.451 GPRESSURE: 134440 -70.7225 -35.7689 -194.621 -75.3308 37.4865 -16.837 -251.509 132.032 -362.705 PRESSAVG: 134440 62.2217 -144.372 -119.733 -165.895 23.1888 36.1881 -129.859 49.4813 -102.234 GPRESSAVG: 134440 63.6539 -150.969 -112.018 -160.053 24.5415 34.778 -136.044 52.8353 -104.315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134440 CPU: 353.693, 0.00254842/step Wall: 353.693, 0.00254842/step, 0.00039642 hours remaining, 209.390625 MB of memory in use. ENERGY: 134440 557.5679 1726.4105 1775.2831 98.5135 -217561.0652 18962.9059 112.3363 0.0000 32235.4777 -162092.5704 279.5628 -194328.0480 -161997.5485 280.0337 -164.8889 -131.9803 552988.8940 -5.6078 -5.3730 PRESSURE: 134480 73.6227 85.5682 7.94952 -50.5357 -163.042 113.409 4.92625 82.4869 -218.33 GPRESSURE: 134480 59.3737 45.3752 35.2039 -65.2417 -114.71 78.6429 15.5172 58.1805 -156.774 PRESSAVG: 134480 136.108 3.70933 -7.01623 -95.8014 49.5783 -60.7149 3.10605 -83.9619 -49.1098 GPRESSAVG: 134480 142.777 9.9294 -14.3901 -96.7453 51.261 -62.8952 10.9617 -82.0535 -58.9568 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134480 CPU: 353.796, 0.00257671/step Wall: 353.796, 0.00257671/step, 0.000372191 hours remaining, 209.390625 MB of memory in use. ENERGY: 134480 593.0504 1711.3003 1751.2064 90.2027 -217811.3280 19104.7152 100.0602 0.0000 32334.1363 -162126.6563 280.4184 -194460.7927 -162035.3624 280.6080 -102.5833 -70.7034 553028.6242 45.5255 45.0271 PRESSURE: 134520 83.9137 -43.0946 -279.695 -166.068 -108.934 -95.452 -227.946 -124.628 -90.8046 GPRESSURE: 134520 131.969 -72.8067 -212.012 -135.976 -76.9816 -26.0423 -227.765 -69.7099 -78.9264 PRESSAVG: 134520 209.069 -5.49429 -4.5631 -128.232 -86.4803 -27.1907 18.0005 -47.5916 -162.558 GPRESSAVG: 134520 206.09 -8.54072 -1.46573 -125.284 -88.1962 -26.6883 13.6878 -50.904 -158.91 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134520 CPU: 353.899, 0.00256222/step Wall: 353.899, 0.00256222/step, 0.000341629 hours remaining, 209.539062 MB of memory in use. ENERGY: 134520 559.7738 1659.7913 1783.0191 108.8583 -217396.4322 18964.5888 106.0810 0.0000 32086.1468 -162128.1731 278.2677 -194214.3199 -162042.8281 279.0863 -38.6084 -7.9796 553157.3354 -13.3229 -13.6723 PRESSURE: 134560 312.62 -23.2933 22.1228 -88.3881 9.44522 178.364 48.864 106.496 -45.8619 GPRESSURE: 134560 279.191 -2.20694 101.839 -125.315 85.9573 238.675 -34.7013 105.454 13.1887 PRESSAVG: 134560 128.442 -31.6706 1.50491 -138.704 -53.5844 100.91 56.739 51.7793 -80.3112 GPRESSAVG: 134560 126.736 -42.7156 3.69199 -134.884 -56.6242 100.273 52.5539 57.7687 -75.6978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134560 CPU: 354.001, 0.00255177/step Wall: 354.001, 0.00255177/step, 0.000311883 hours remaining, 209.539062 MB of memory in use. ENERGY: 134560 564.7337 1662.6315 1784.6725 89.8382 -217786.0787 19290.6666 115.6942 0.0000 32181.0281 -162096.8138 279.0906 -194277.8419 -162013.1996 279.5415 92.0678 126.1124 552548.9820 -1.8179 -1.8619 PRESSURE: 134600 -267.154 -34.6908 -16.023 33.4344 -195.433 -77.4753 -33.8465 -136.85 -101.829 GPRESSURE: 134600 -197.658 -7.5652 -5.95515 9.47206 -165.767 -93.9967 -14.2843 -109.546 -99.8456 PRESSAVG: 134600 89.8573 12.5285 -100.556 27.005 -113.756 146.336 -99.1747 72.6564 98.4175 GPRESSAVG: 134600 87.6994 14.4956 -94.9595 25.0324 -116.555 156.341 -102.723 59.7393 102.491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134600 CPU: 354.103, 0.00256838/step Wall: 354.103, 0.00256838/step, 0.000285376 hours remaining, 209.539062 MB of memory in use. ENERGY: 134600 560.8526 1689.4619 1756.5805 93.5551 -217871.0530 19127.3208 106.6100 0.0000 32444.7386 -162091.9336 281.3776 -194536.6722 -162006.4347 279.8853 -188.1384 -154.4237 553947.8588 24.8394 24.5451 PRESSURE: 134640 -182.44 -140.613 8.06979 -6.4987 -102.288 -116.378 -62.758 -136.877 153.687 GPRESSURE: 134640 -148.931 -87.6872 -40.4085 -52.6716 -47.9747 -136.896 -20.4752 -118.171 172.782 PRESSAVG: 134640 24.9941 -26.7936 61.0436 87.1383 -81.0643 -89.7119 5.77111 -130.046 -2.34942 GPRESSAVG: 134640 29.9082 -23.2845 51.7432 74.0625 -82.6833 -94.4951 14.8434 -121.964 -4.18641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134640 CPU: 354.206, 0.00255261/step Wall: 354.206, 0.00255261/step, 0.000255261 hours remaining, 209.539062 MB of memory in use. ENERGY: 134640 570.9664 1644.4778 1770.8899 101.1969 -218200.6649 19359.9579 104.3139 0.0000 32607.2416 -162041.6206 282.7869 -194648.8622 -161950.1185 280.6211 -43.6803 -8.0412 553538.3753 -19.4732 -18.9872 PRESSURE: 134680 252.661 -42.6356 8.19432 87.7163 -102.483 9.17684 65.6145 34.0115 -71.8153 GPRESSURE: 134680 220.369 -43.2236 65.8148 40.1416 -57.9984 -0.0830282 51.7158 -16.0181 14.5874 PRESSAVG: 134680 61.4487 -26.1919 49.1631 94.7443 -33.3058 -20.8371 31.4345 -19.2527 -59.8805 GPRESSAVG: 134680 57.5834 -16.8109 64.1483 101.27 -29.6289 -17.1824 25.3825 -26.3879 -59.4679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134680 CPU: 354.309, 0.00257447/step Wall: 354.309, 0.00257447/step, 0.000228842 hours remaining, 209.539062 MB of memory in use. ENERGY: 134680 564.8649 1685.4979 1782.1137 92.8942 -218172.0581 19314.7392 114.2641 0.0000 32516.6183 -162101.0658 282.0010 -194617.6842 -162017.9475 280.2444 26.1210 58.9861 552931.7962 -10.5792 -10.5045 PRESSURE: 134720 -50.6558 10.0316 -44.3285 116.233 -328.35 -16.857 108.718 1.14083 152.796 GPRESSURE: 134720 -24.9121 19.0802 -61.3445 35.8046 -247.389 -43.9891 136.899 31.404 131.084 PRESSAVG: 134720 24.0177 -115.605 -70.3205 -6.571 -142.316 -5.59182 56.8138 16.1519 190.992 GPRESSAVG: 134720 24.4365 -115.151 -75.4956 -14.4772 -132.369 -13.3969 57.9477 19.4245 179.746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134720 CPU: 354.412, 0.00258325/step Wall: 354.412, 0.00258325/step, 0.00020092 hours remaining, 209.539062 MB of memory in use. ENERGY: 134720 548.4507 1724.1482 1788.7375 97.0650 -217843.1431 19221.6158 105.9254 0.0000 32292.8032 -162064.3974 280.0599 -194357.2005 -161978.2281 279.7710 -75.4034 -47.0725 554055.6333 24.2311 23.9379 PRESSURE: 134760 -198.931 27.2142 -134.322 100.305 50.9294 90.6103 -94.0914 129.921 324.53 GPRESSURE: 134760 -201.385 124.091 -252.707 24.422 49.6578 121.836 -39.869 113.597 428.892 PRESSAVG: 134760 -121.932 -49.5035 -35.8995 49.3223 -50.6771 -21.3511 69.7925 6.68936 62.6572 GPRESSAVG: 134760 -123.942 -44.4042 -35.4722 57.2373 -61.9928 -9.53962 68.3021 9.53747 74.2601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134760 CPU: 354.515, 0.00257024/step Wall: 354.515, 0.00257024/step, 0.000171349 hours remaining, 209.539062 MB of memory in use. ENERGY: 134760 556.8974 1687.0094 1780.5432 99.5611 -218157.6263 19455.0699 101.5926 0.0000 32372.2465 -162104.7061 280.7489 -194476.9526 -162010.7064 280.1184 58.8427 92.3882 553413.6707 -36.6508 -37.2249 PRESSURE: 134800 -49.2397 34.5605 -66.7753 44.8116 50.9665 -108.369 -139.929 -50.6484 -167.603 GPRESSURE: 134800 -23.5784 6.24814 -82.3877 93.2308 86.9914 -112.132 -124.641 -112.514 -139.176 PRESSAVG: 134800 -75.2194 -41.9553 53.0943 -8.55981 70.3312 -72.7224 38.4924 -27.2313 -11.074 GPRESSAVG: 134800 -72.99 -45.2474 50.8843 -10.5296 70.9313 -82.4204 38.9978 -38.1745 -14.4263 TIMING: 134800 CPU: 354.618, 0.00257161/step Wall: 354.618, 0.00257161/step, 0.000142867 hours remaining, 209.539062 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: 134800 559.6314 1648.9006 1772.2325 107.7003 -217906.9759 19238.7765 101.9072 0.0000 32318.1177 -162159.7097 280.2795 -194477.8274 -162074.5657 279.8031 -55.2922 -25.2544 554255.8726 -5.3207 -5.4950 PRESSURE: 134840 -174.131 20.515 40.5302 -26.349 51.0572 -112.94 -98.1391 -41.7586 -259.951 GPRESSURE: 134840 -194.693 41.1663 155.657 -44.4532 90.959 -49.6146 -164.989 -64.4477 -176.298 PRESSAVG: 134840 -2.41119 2.22605 -53.3635 -10.0545 0.740973 -4.37663 -167.419 62.4967 -78.7031 GPRESSAVG: 134840 -4.38635 2.5405 -43.4331 -4.07332 7.48386 -2.03421 -170.718 69.0212 -85.5424 TIMING: 134840 CPU: 354.72, 0.00257163/step Wall: 354.72, 0.00257163/step, 0.000114294 hours remaining, 209.539062 MB of memory in use. ENERGY: 134840 562.0929 1670.1300 1742.5753 100.5216 -217922.3611 19222.1980 108.7938 0.0000 32401.8423 -162114.2073 281.0056 -194516.0496 -162020.6578 279.7800 -127.6749 -93.3437 554275.0641 -26.7911 -27.4816 PRESSURE: 134880 -69.9277 118.605 -155.957 106.993 8.33377 -62.8464 -255.266 0.932088 166.561 GPRESSURE: 134880 -18.7257 73.9614 -102.222 99.568 18.0411 -144.703 -376.379 98.29 200.772 PRESSAVG: 134880 -104.876 96.8785 -58.8442 58.6161 46.5414 -101.477 -188.75 -30.5849 -0.411651 GPRESSAVG: 134880 -102.094 89.0351 -65.0503 53.0445 35.706 -106.05 -186.699 -33.1973 9.24813 TIMING: 134880 CPU: 354.823, 0.00256591/step Wall: 354.823, 0.00256591/step, 8.55302e-05 hours remaining, 209.539062 MB of memory in use. ENERGY: 134880 562.7653 1690.2835 1784.0407 97.7416 -218051.0420 19447.5638 108.6400 0.0000 32222.6807 -162137.3264 279.4518 -194360.0071 -162052.9808 280.2992 34.9890 66.6957 553529.0529 -19.5820 -19.0468 PRESSURE: 134920 77.9774 -139.705 -109.755 -154.539 181.892 -87.7545 -79.2014 -62.9586 -84.9002 GPRESSURE: 134920 95.5184 -111.133 -141.417 -192.195 284.885 -84.1848 -84.4593 42.1922 -122.554 PRESSAVG: 134920 46.1866 17.0382 -121.964 2.07122 74.8695 -28.5559 -160.087 17.9347 -72.6891 GPRESSAVG: 134920 42.4575 17.9466 -127.629 0.125269 78.5255 -26.8498 -160.202 30.5149 -74.3598 TIMING: 134920 CPU: 354.926, 0.0025734/step Wall: 354.926, 0.0025734/step, 5.71867e-05 hours remaining, 209.539062 MB of memory in use. ENERGY: 134920 594.9587 1719.2207 1780.4791 85.2764 -218012.1331 19409.1790 111.8748 0.0000 32213.3318 -162097.8125 279.3707 -194311.1444 -162008.1659 280.2135 58.3229 85.9498 552987.5924 16.1223 15.5411 PRESSURE: 134960 -89.2499 -33.1784 -9.89211 -38.2045 130.948 41.4847 113.254 32.1204 -151.812 GPRESSURE: 134960 -46.1037 13.1403 -45.919 -12.7111 202.383 -25.6656 96.1281 -3.23232 -151.426 PRESSAVG: 134960 -59.1691 47.307 -130.681 39.3083 246.511 46.6058 -50.0041 48.434 -97.6432 GPRESSAVG: 134960 -55.5056 48.6673 -147.751 38.9479 246.172 55.4623 -44.9017 37.9653 -99.5087 TIMING: 134960 CPU: 355.029, 0.00257178/step Wall: 355.029, 0.00257178/step, 2.85753e-05 hours remaining, 209.539062 MB of memory in use. ENERGY: 134960 563.7331 1691.9727 1763.6740 97.8984 -217842.6009 19291.6800 108.4697 0.0000 32277.6281 -162047.5448 279.9283 -194325.1729 -161962.0279 279.8058 -36.7049 1.6179 553289.9958 29.8994 30.3859 PRESSURE: 135000 148.293 23.8759 -89.8658 -20.7429 -90.7871 27.3874 68.8167 31.0338 27.7613 GPRESSURE: 135000 139.271 -33.3963 -94.5083 -16.9266 -41.2912 24.4212 82.2477 89.2215 78.2031 PRESSAVG: 135000 20.598 83.111 -49.1974 68.8222 24.696 -8.62816 91.6001 -18.3403 -36.7136 GPRESSAVG: 135000 20.832 76.6634 -44.2225 72.9268 28.2172 -7.68323 97.2289 -16.95 -41.2317 TIMING: 135000 CPU: 355.133, 0.00260897/step Wall: 355.133, 0.00260897/step, 0 hours remaining, 209.539062 MB of memory in use. ENERGY: 135000 582.2303 1762.7750 1769.7845 89.8781 -217833.7826 19266.5923 107.3356 0.0000 32189.7028 -162065.4840 279.1658 -194255.1868 -161984.6185 279.5005 28.4224 58.7277 553471.6141 2.8601 2.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE Annealing.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 TCL: Setting parameter langevintemp to 284 TCL: Setting parameter langevinpistontemp to 284 TCL: Running for 600 steps PRESSURE: 135000 146.176 24.7647 -88.0754 -19.8543 -97.4549 25.1022 70.607 28.7483 29.8365 GPRESSURE: 135000 140.48 -32.9583 -94.5076 -16.489 -42.349 24.6556 82.2483 89.4557 77.1752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 135000 582.2303 1762.7750 1769.7845 89.8781 -217833.7829 19266.5923 107.3356 0.0000 32188.7240 -162066.4630 279.1573 -194255.1871 -161981.0441 279.1573 26.1857 58.4356 553471.6141 26.1857 58.4356 PRESSURE: 135040 -183.542 140.032 146.62 -12.4593 -15.7936 -57.8023 253.51 -119.958 -72.7306 GPRESSURE: 135040 -125.505 72.2459 158.565 22.3542 -10.0068 -110.848 259.316 -130.741 -23.1587 PRESSAVG: 135040 64.4333 -53.5844 -15.7013 -157.664 -71.9856 -11.2211 130.322 -28.813 -82.3803 GPRESSAVG: 135040 60.8994 -44.9047 -1.22491 -158.949 -70.4602 -25.0558 123.194 -21.3795 -78.7081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135040 CPU: 355.292, 0.00257215/step Wall: 355.292, 0.00257215/step, 0.000400113 hours remaining, 209.539062 MB of memory in use. ENERGY: 135040 563.0693 1667.7747 1765.6460 85.8943 -217742.5958 19231.1228 104.4270 0.0000 32346.5136 -161978.1480 280.5257 -194324.6617 -161891.3829 280.1688 -90.6888 -52.8901 554167.2811 -29.9776 -29.4230 PRESSURE: 135080 73.633 -22.6451 -59.0008 -129.894 -111.585 26.8022 -27.6749 -64.9426 48.9272 GPRESSURE: 135080 154.861 12.0383 -75.8088 -127.622 -87.4808 -44.8367 8.22909 7.84066 40.8882 PRESSAVG: 135080 39.6908 63.585 -58.0392 -85.0415 -71.7789 137.088 -18.0393 57.4152 -21.3436 GPRESSAVG: 135080 38.1972 56.8013 -57.1177 -93.5752 -68.8747 149.392 -24.6276 49.1402 -22.1109 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135080 CPU: 355.395, 0.00258422/step Wall: 355.395, 0.00258422/step, 0.000373277 hours remaining, 209.539062 MB of memory in use. ENERGY: 135080 575.6973 1699.9429 1759.6258 93.6794 -217705.1771 19250.5035 113.4499 0.0000 32226.2129 -161986.0654 279.4824 -194212.2783 -161900.0662 280.0105 3.6584 36.0895 553968.6839 -17.8106 -17.5961 PRESSURE: 135120 -239.594 -82.5718 193.4 -42.535 3.49144 50.3859 263.025 -3.93703 -87.5874 GPRESSURE: 135120 -165.804 -35.1621 160.996 -20.0561 8.81943 10.9671 320.135 -8.47537 -71.3162 PRESSAVG: 135120 -61.7965 -90.6676 46.6095 -119.889 16.566 77.6218 109.7 0.971834 28.9117 GPRESSAVG: 135120 -53.2834 -96.1358 37.0277 -106.318 7.18724 68.5275 109.223 -1.35262 30.4351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135120 CPU: 355.498, 0.00256658/step Wall: 355.498, 0.00256658/step, 0.00034221 hours remaining, 209.539062 MB of memory in use. ENERGY: 135120 576.8264 1706.6075 1792.8333 92.8864 -217998.7423 19343.8821 114.0297 0.0000 32426.9675 -161944.7094 281.2235 -194371.6769 -161859.0963 279.9390 -107.8965 -76.1001 554734.6120 -5.4396 -5.2203 PRESSURE: 135160 -270.562 0.386868 0.909068 167.235 -292.096 83.4634 7.58703 101.656 -333.239 GPRESSURE: 135160 -198.603 150.03 -38.3514 110.012 -298.296 30.8134 -37.5509 106.508 -308.663 PRESSAVG: 135160 -26.913 -6.42215 -1.96197 109.875 68.9115 -17.0732 39.3078 -35.2284 -40.8361 GPRESSAVG: 135160 -35.3433 11.9924 1.65791 100.021 72.0612 -18.8719 43.911 -30.916 -36.7537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135160 CPU: 355.601, 0.00257576/step Wall: 355.601, 0.00257576/step, 0.000314815 hours remaining, 209.539062 MB of memory in use. ENERGY: 135160 548.5092 1756.8996 1778.4293 93.4991 -217538.3152 19002.7094 115.3434 0.0000 32326.4093 -161916.5158 280.3514 -194242.9252 -161817.7706 281.1727 -298.6322 -268.5205 555797.5768 0.3875 -0.0120 PRESSURE: 135200 -50.4585 -3.43225 13.722 156.022 -166.057 -34.4138 5.35302 -29.2848 -65.6251 GPRESSURE: 135200 -22.3904 118.267 77.6858 81.7032 -105.019 -81.0896 -103.918 -94.521 -49.9944 PRESSAVG: 135200 21.6516 -99.6139 36.3447 67.5353 -67.5017 -26.5857 22.8125 -10.8389 41.02 GPRESSAVG: 135200 26.379 -102.92 37.3484 76.2796 -63.09 -30.2057 14.31 -6.86199 32.9242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135200 CPU: 355.703, 0.00256494/step Wall: 355.703, 0.00256494/step, 0.000284993 hours remaining, 209.539062 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: 135200 561.9443 1722.9988 1745.9570 107.1897 -217548.4060 19302.7961 110.6837 0.0000 32078.7431 -161918.0933 278.2035 -193996.8364 -161834.9538 280.0740 -94.0467 -59.1345 555347.4365 -1.6100 -1.2623 PRESSURE: 135240 111.199 37.9646 55.0138 150.399 -17.7807 -133.511 41.1284 -84.4983 82.5198 GPRESSURE: 135240 146.596 68.3468 55.7136 127.903 22.0959 -90.939 -37.285 -54.8095 113.66 PRESSAVG: 135240 -80.3682 -113.457 -6.1195 16.5695 27.5582 -7.85401 -12.186 23.0866 51.9143 GPRESSAVG: 135240 -82.4742 -113.384 -0.443976 12.6674 18.6932 0.448325 -6.25934 15.7767 62.7622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135240 CPU: 355.806, 0.00255887/step Wall: 355.806, 0.00255887/step, 0.000255887 hours remaining, 209.539062 MB of memory in use. ENERGY: 135240 546.6309 1698.6655 1777.6148 96.3050 -218133.0635 19469.4956 105.0920 0.0000 32500.1864 -161939.0733 281.8585 -194439.2597 -161842.1738 279.4694 58.6460 94.1174 554713.9251 -0.2986 -0.3396 PRESSURE: 135280 376.456 -34.5432 10.6418 55.8403 128.981 17.3522 -79.8429 20.3246 -396.322 GPRESSURE: 135280 341.644 -163.369 91.1391 155.37 174.157 -41.6003 -160.754 59.8756 -319.903 PRESSAVG: 135280 157.153 -17.571 -20.2681 76.0922 28.4338 -21.7175 -64.0115 1.76609 -157.298 GPRESSAVG: 135280 155.321 -22.3698 -14.8112 71.9059 36.0674 -20.5455 -67.4984 10.0396 -163.989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135280 CPU: 355.909, 0.00257193/step Wall: 355.909, 0.00257194/step, 0.000228617 hours remaining, 209.539062 MB of memory in use. ENERGY: 135280 570.5519 1678.5890 1789.6743 102.1044 -217823.3920 19333.3931 96.8174 0.0000 32335.4690 -161916.7930 280.4300 -194252.2620 -161832.4033 280.7433 36.3715 65.2990 554196.1697 9.4298 9.1334 PRESSURE: 135320 299.268 -70.5315 15.8813 7.68291 -38.2433 81.0094 -106.32 29.046 -19.3944 GPRESSURE: 135320 338.445 -12.4915 79.5932 -5.48553 10.6212 67.2251 -159.852 80.3584 -13.6032 PRESSAVG: 135320 183.501 -28.7183 30.4832 48.9526 -2.3783 12.4718 -74.8538 -9.79706 -200.171 GPRESSAVG: 135320 185.705 -28.9512 16.2268 54.0746 -2.34684 12.3803 -69.7393 -10.8101 -202.091 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135320 CPU: 356.013, 0.00260378/step Wall: 356.013, 0.00260378/step, 0.000202516 hours remaining, 209.539062 MB of memory in use. ENERGY: 135320 580.2975 1715.4733 1777.0666 84.0204 -217797.6687 19392.9104 102.2675 0.0000 32227.3024 -161918.3306 279.4919 -194145.6330 -161833.9178 280.4131 80.5433 111.8209 554015.0975 -6.3494 -6.2442 PRESSURE: 135360 179.48 -73.7193 72.9218 -24.2803 166.825 182.448 -7.22085 121.469 -223.241 GPRESSURE: 135360 191.031 -9.88024 98.2762 -139.593 195.113 146.911 6.08019 63.2042 -165.496 PRESSAVG: 135360 153.308 -68.5577 -27.9674 -1.19134 124.028 29.8365 -133.198 -35.0087 -157.956 GPRESSAVG: 135360 154.018 -61.4948 -31.0641 -3.45768 120.948 34.8741 -123.775 -39.9564 -156.359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135360 CPU: 356.115, 0.00257018/step Wall: 356.115, 0.00257018/step, 0.000171345 hours remaining, 209.539062 MB of memory in use. ENERGY: 135360 557.6955 1733.5763 1790.2589 115.0026 -217622.1193 19257.2465 104.3647 0.0000 32169.4375 -161894.5373 278.9900 -194063.9748 -161807.2637 280.1488 41.0214 73.5495 553843.9914 39.7936 39.5357 PRESSURE: 135400 -6.05977 -220.687 -126.623 -207.013 56.5781 1.56446 -84.9066 -53.2544 -110.115 GPRESSURE: 135400 39.1067 -237.745 -136.472 -225.724 120.313 -27.9005 -53.1319 -30.3148 -113.566 PRESSAVG: 135400 -65.8307 -58.0764 24.3374 -35.9619 143.443 116.632 -0.085799 65.0338 -121.749 GPRESSAVG: 135400 -63.2617 -66.8907 29.2182 -34.625 135.159 102.652 -1.52956 65.1253 -115.088 TIMING: 135400 CPU: 356.219, 0.00258614/step Wall: 356.219, 0.00258614/step, 0.000143675 hours remaining, 209.539062 MB of memory in use. ENERGY: 135400 542.2650 1716.6373 1761.8520 95.1886 -217822.4243 19259.2479 103.5397 0.0000 32387.1443 -161956.5495 280.8781 -194343.6937 -161873.2378 280.6724 -19.8657 15.2845 554386.2231 -14.7123 -14.3967 PRESSURE: 135440 -308.827 -176.556 25.2773 -171.109 -60.4066 133.177 154.976 67.826 47.1142 GPRESSURE: 135440 -282.543 -83.6606 -30.0256 -259.024 -33.2613 101.408 172.23 101.019 99.9077 PRESSAVG: 135440 -55.6713 -88.8571 -52.293 -81.9125 86.0879 19.4006 39.5842 -51.5095 -14.3801 GPRESSAVG: 135440 -60.6107 -91.6164 -51.1533 -75.3917 92.8756 29.7629 22.0434 -47.8809 -15.1083 TIMING: 135440 CPU: 356.323, 0.00258953/step Wall: 356.323, 0.00258953/step, 0.00011509 hours remaining, 209.539062 MB of memory in use. ENERGY: 135440 552.7789 1729.4180 1780.4058 100.1697 -217914.7708 19324.3207 107.9193 0.0000 32364.9904 -161954.7679 280.6860 -194319.7583 -161868.3779 280.4120 -107.3733 -71.9655 555289.4072 5.3455 5.7189 PRESSURE: 135480 97.5324 -11.5358 1.20633 -28.1255 131.971 -24.9668 90.3873 -96.4677 185.184 GPRESSURE: 135480 164.757 -33.6391 -48.528 1.68463 159.105 -53.3732 43.7344 -144.849 186.116 PRESSAVG: 135480 -126.784 -73.1423 -22.3413 -83.1271 67.7529 5.02113 109.584 -68.822 -41.6177 GPRESSAVG: 135480 -124.489 -67.3416 -19.0501 -90.3802 69.8322 11.2859 116.875 -73.3851 -47.2582 TIMING: 135480 CPU: 356.426, 0.00259262/step Wall: 356.426, 0.00259262/step, 8.64205e-05 hours remaining, 209.539062 MB of memory in use. ENERGY: 135480 552.5152 1711.8283 1759.5456 93.7618 -218106.0738 19625.4690 103.2770 0.0000 32274.2532 -161985.4237 279.8991 -194259.6769 -161899.2282 279.7354 138.2293 169.9925 554098.1979 -33.5495 -33.9715 PRESSURE: 135520 -185.658 180.051 161.113 242.981 4.96512 101.551 177.13 91.3356 -61.748 GPRESSURE: 135520 -183.712 144.383 178.029 266.878 41.1185 16.4103 218.307 30.3611 -2.84958 PRESSAVG: 135520 -51.409 16.0183 -34.2513 34.8206 54.9419 -34.616 19.2951 -70.3067 21.1479 GPRESSAVG: 135520 -51.5251 10.6469 -32.8265 33.9062 51.9816 -38.7347 27.3268 -74.0304 23.884 TIMING: 135520 CPU: 356.53, 0.00259211/step Wall: 356.53, 0.00259211/step, 5.76025e-05 hours remaining, 209.539062 MB of memory in use. ENERGY: 135520 551.6567 1687.6021 1790.2697 94.9692 -217756.3602 19220.0390 117.0476 0.0000 32317.3294 -161977.4464 280.2726 -194294.7758 -161879.3957 279.4774 -80.8137 -48.4811 554384.5018 8.2269 8.1135 PRESSURE: 135560 -2.20027 89.4188 -4.29714 129.517 -54.5639 135.986 -75.0808 135.082 6.77737 GPRESSURE: 135560 39.2973 86.4034 36.0536 140.402 -6.15937 68.1595 -116.618 125.976 28.8046 PRESSAVG: 135560 -14.3827 89.1924 113.046 143.411 -9.0773 182.077 76.9027 182.236 22.9774 GPRESSAVG: 135560 -11.2616 94.8554 107.547 150.292 -15.9197 174.1 70.6398 188.057 26.997 TIMING: 135560 CPU: 356.633, 0.00258945/step Wall: 356.633, 0.00258945/step, 2.87716e-05 hours remaining, 209.539062 MB of memory in use. ENERGY: 135560 590.1030 1654.4374 1786.6131 95.0536 -217901.7335 19468.3606 115.0835 0.0000 32326.4604 -161865.6218 280.3518 -194192.0822 -161780.0469 279.3035 -16.6623 20.6475 553656.9714 -0.1609 -0.0614 PRESSURE: 135600 -233.241 -183.792 -50.4244 -152.836 -36.1454 78.1533 -156.291 81.8025 46.6965 GPRESSURE: 135600 -174.583 -188.039 -61.0528 -182.745 29.4272 30.6376 -101.294 76.8499 15.6645 PRESSAVG: 135600 4.73786 21.0239 -56.0067 55.8194 130.163 67.3551 -147.009 65.6602 81.2203 GPRESSAVG: 135600 5.48077 19.4347 -58.281 51.7747 130.959 64.0155 -153.658 73.5723 78.2258 TIMING: 135600 CPU: 356.737, 0.00258029/step Wall: 356.737, 0.00258029/step, 0 hours remaining, 209.539062 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: 135600 541.5337 1710.1392 1776.8424 104.4391 -217847.2365 19286.3352 117.1490 0.0000 32506.8349 -161803.9629 281.9161 -194310.7979 -161710.9171 281.0556 -74.2301 -43.1638 553357.4983 72.0404 71.5553 TCL: Setting parameter langevintemp to 285 TCL: Setting parameter langevinpistontemp to 285 TCL: Running for 600 steps PRESSURE: 135600 -234.705 -184.847 -47.5722 -153.891 -38.4222 80.5553 -153.439 84.2047 46.0273 GPRESSURE: 135600 -174.324 -187.628 -60.5321 -182.334 30.2359 31.0321 -100.774 77.2445 15.4995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135600 541.5337 1710.1392 1776.8424 104.4391 -217847.2364 19286.3352 117.1490 0.0000 32505.8794 -161804.9184 281.9078 -194310.7978 -161716.6985 281.9078 -75.6999 -42.8630 553357.4983 -75.6999 -42.8630 PRESSURE: 135640 -22.0802 83.4697 117.738 78.6584 -191.055 80.9295 51.2012 99.5523 -237.025 GPRESSURE: 135640 -7.58941 40.9654 40.1703 16.2199 -152.838 159.701 74.3773 11.7668 -195.431 PRESSAVG: 135640 0.540706 11.6036 90.0701 28.7675 52.2312 100.823 -4.00344 114.91 -24.3243 GPRESSAVG: 135640 -0.966125 8.15293 93.1558 25.1968 57.0318 104.623 4.17808 113.067 -27.4414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135640 CPU: 356.846, 0.00257555/step Wall: 356.846, 0.00257555/step, 0.000400641 hours remaining, 209.539062 MB of memory in use. ENERGY: 135640 565.2444 1703.8505 1765.0254 102.7866 -217528.9850 19069.2943 119.5766 0.0000 32345.3092 -161857.8981 280.5153 -194203.2072 -161769.4953 280.8953 -150.0535 -118.6196 554830.9003 9.4825 9.5414 PRESSURE: 135680 -43.0434 79.0266 142.837 -0.136943 -42.5431 -23.6087 31.7114 -68.8329 -107.238 GPRESSURE: 135680 -25.4093 42.0226 211.12 71.9009 -2.13331 -60.327 -40.8306 -44.0055 -48.5323 PRESSAVG: 135680 -42.1273 -29.0497 70.7025 -77.543 25.4379 45.0534 -2.63682 33.394 -76.9923 GPRESSAVG: 135680 -39.8588 -18.5011 79.7421 -78.2568 28.1236 41.5961 -2.82915 32.6901 -81.0706 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135680 CPU: 356.948, 0.00256246/step Wall: 356.948, 0.00256246/step, 0.000370133 hours remaining, 209.539062 MB of memory in use. ENERGY: 135680 544.1737 1690.1297 1771.3880 95.0496 -217518.1846 19199.1102 116.4434 0.0000 32326.1570 -161775.7329 280.3492 -194101.8899 -161688.2460 280.4467 -64.2750 -25.3583 555092.1294 -31.2272 -30.9353 PRESSURE: 135720 -247.884 -115.728 82.0001 -183.871 -63.1948 -164.546 -66.5751 -211.555 -201.583 GPRESSURE: 135720 -181.096 -114.187 42.0334 -259.225 -55.5409 -169.815 -123.925 -215.498 -169.623 PRESSAVG: 135720 -27.8065 19.5444 72.9182 -60.7288 1.38704 -57.7204 -73.0555 -101.811 -34.4111 GPRESSAVG: 135720 -32.1224 16.4612 66.4017 -62.1633 -2.02057 -59.5883 -72.0961 -114.318 -26.1374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135720 CPU: 357.05, 0.00255001/step Wall: 357.05, 0.00255001/step, 0.000340001 hours remaining, 209.539062 MB of memory in use. ENERGY: 135720 501.7597 1653.5471 1767.3413 90.7598 -217498.7414 19219.7721 113.5737 0.0000 32418.6824 -161733.3053 281.1516 -194151.9876 -161648.3761 281.0831 -170.8874 -135.4197 554856.0254 -20.2769 -20.0934 PRESSURE: 135760 176.525 42.2689 -6.34278 12.846 43.5941 109.387 -134.126 64.4322 156.051 GPRESSURE: 135760 211.844 102.927 17.2199 -46.2321 47.5077 101.739 -168.5 36.5554 213.476 PRESSAVG: 135760 105.696 -84.0768 -44.3267 -121.479 -43.9139 -111.89 -188.242 -147.733 -4.36588 GPRESSAVG: 135760 103.038 -87.66 -43.2065 -109.13 -43.2369 -102.501 -196.769 -144.447 -2.95299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135760 CPU: 357.153, 0.00258299/step Wall: 357.153, 0.00258299/step, 0.000315699 hours remaining, 209.539062 MB of memory in use. ENERGY: 135760 544.8807 1747.1352 1759.9687 94.9277 -217520.2471 19314.7232 117.7034 0.0000 32243.3195 -161697.5889 279.6308 -193940.9084 -161611.1790 280.1793 125.3900 157.6091 553825.7622 19.1387 18.9493 PRESSURE: 135800 116.451 71.7921 -6.3434 135.378 34.2298 -41.8218 -29.0533 -84.0511 -87.3761 GPRESSURE: 135800 165.919 77.4385 -6.15564 67.9359 -43.61 -57.8498 -85.7251 -73.2981 41.0385 PRESSAVG: 135800 1.73771 6.47269 21.6274 25.2656 36.9519 8.25341 -50.706 -54.299 12.8106 GPRESSAVG: 135800 9.24378 8.47823 17.7476 14.2023 38.0989 -4.24676 -48.8022 -47.3018 3.80499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135800 CPU: 357.256, 0.00257902/step Wall: 357.256, 0.00257902/step, 0.000286558 hours remaining, 209.539062 MB of memory in use. ENERGY: 135800 550.4420 1753.6010 1776.3824 100.3556 -217492.7302 19271.9088 112.3560 0.0000 32217.4755 -161710.2089 279.4067 -193927.6844 -161616.8438 280.1969 21.1016 54.4491 553268.5216 17.1667 17.0492 PRESSURE: 135840 -124.867 -74.075 -0.1066 -20.656 -106.009 111.729 38.4171 112.117 75.5836 GPRESSURE: 135840 -35.6924 -81.3663 -16.1036 -11.9445 -119.281 22.3811 124.404 115.494 94.6398 PRESSAVG: 135840 -0.404219 -93.436 7.85677 -34.4823 -158.342 25.6182 19.683 16.6864 64.4414 GPRESSAVG: 135840 -9.54106 -91.5836 9.74007 -28.5993 -153.557 32.6192 17.16 21.5913 68.2553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135840 CPU: 357.359, 0.00257343/step Wall: 357.359, 0.00257343/step, 0.000257343 hours remaining, 209.539062 MB of memory in use. ENERGY: 135840 575.5473 1691.1212 1797.6739 96.0546 -217532.7306 19258.4541 103.1113 0.0000 32351.0312 -161659.7371 280.5649 -194010.7683 -161573.5739 280.4929 -51.7640 -20.1113 554493.9651 -31.4350 -31.6142 PRESSURE: 135880 -130.034 103.843 83.8873 128.577 16.1154 -147.964 168.305 -181.069 -12.8992 GPRESSURE: 135880 -23.289 19.6832 7.77202 223.073 8.30139 -182.034 265.433 -96.0797 -4.88787 PRESSAVG: 135880 -62.794 16.0385 58.3841 58.8559 33.6942 46.3522 130.874 23.6602 44.6847 GPRESSAVG: 135880 -54.6992 14.6562 63.7342 59.4708 29.3789 44.3445 135.902 12.615 40.901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135880 CPU: 357.463, 0.00258101/step Wall: 357.463, 0.00258101/step, 0.000229424 hours remaining, 209.539062 MB of memory in use. ENERGY: 135880 554.5339 1702.8183 1761.0849 87.0387 -217506.7638 19251.6586 108.5217 0.0000 32496.9723 -161544.1353 281.8306 -194041.1076 -161459.4933 281.7950 -42.2725 -6.6252 554092.3651 5.1950 5.1936 PRESSURE: 135920 -313.173 -35.6217 7.14154 -54.0104 -186.501 130.954 53.8147 71.4777 -202.202 GPRESSURE: 135920 -322.745 6.19345 19.0658 -24.6673 -127.346 169.07 -12.7173 25.0999 -154.836 PRESSAVG: 135920 -145.173 -1.44768 153.958 -6.17792 -9.81986 99.1587 205.206 61.6737 54.1592 GPRESSAVG: 135920 -152.328 -2.12144 157.598 -8.17325 -5.11988 97.7815 203.606 66.6615 57.7087 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135920 CPU: 357.566, 0.00257902/step Wall: 357.566, 0.00257902/step, 0.00020059 hours remaining, 209.539062 MB of memory in use. ENERGY: 135920 556.7277 1677.1574 1757.7461 101.1358 -217069.5680 18815.4616 104.5864 0.0000 32468.4013 -161588.3517 281.5828 -194056.7530 -161503.7057 281.8639 -233.9587 -201.6424 553779.5620 -33.6113 -33.2464 PRESSURE: 135960 -31.543 -54.1356 107.073 -71.7843 -109.512 141.38 58.5451 101.468 54.6603 GPRESSURE: 135960 -14.5894 -141.071 104.525 -11.4714 -96.9556 159.216 60.7048 -1.14507 112.82 PRESSAVG: 135960 91.6208 41.0272 81.1877 25.1226 -40.1501 117.166 79.9273 66.1527 -141.838 GPRESSAVG: 135960 97.6405 42.7207 76.3305 18.1629 -43.1955 124.586 73.2628 65.9768 -144.506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135960 CPU: 357.669, 0.00258028/step Wall: 357.669, 0.00258028/step, 0.000172019 hours remaining, 209.539062 MB of memory in use. ENERGY: 135960 567.1029 1665.2011 1782.0359 88.7975 -217169.6670 19052.7126 104.5818 0.0000 32269.0065 -161640.2287 279.8536 -193909.2351 -161558.1422 281.2166 -28.7981 0.4251 553105.9862 -30.1223 -30.0204 PRESSURE: 136000 -20.9492 20.2363 73.7052 17.3983 -240.353 142.34 13.5318 148.395 12.195 GPRESSURE: 136000 -28.654 40.276 -28.3879 65.1912 -165.07 90.8105 157.402 212.183 42.6541 PRESSAVG: 136000 83.4383 53.6606 207.954 40.6635 -88.5127 25.1425 135.145 3.87386 -45.5584 GPRESSAVG: 136000 89.1149 58.376 212.493 44.6886 -97.2397 26.6317 129.225 7.04923 -42.6491 TIMING: 136000 CPU: 357.774, 0.00261476/step Wall: 357.774, 0.00261475/step, 0.000145264 hours remaining, 209.539062 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: 136000 549.6975 1628.5729 1779.0665 84.6232 -217510.4244 19289.3739 110.6859 0.0000 32386.6897 -161681.7147 280.8742 -194068.4044 -161587.7548 281.0638 -83.0359 -50.3568 553221.3211 -16.8776 -16.9247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136040 -281.729 26.1249 69.3233 55.8074 150.078 -16.1824 96.2328 3.70844 166.562 GPRESSURE: 136040 -231.09 0.552728 71.4125 76.5785 175.841 -80.4242 71.5916 86.3499 185.497 PRESSAVG: 136040 -38.7142 -5.25214 55.7233 8.00492 -1.92602 22.5041 36.9462 44.7576 104.188 GPRESSAVG: 136040 -49.9634 -4.87215 51.5755 2.76169 4.65045 15.2319 49.7111 46.1788 108.562 TIMING: 136040 CPU: 358.025, 0.00629593/step Wall: 358.025, 0.00629593/step, 0.000279819 hours remaining, 209.539062 MB of memory in use. ENERGY: 136040 559.9099 1618.3469 1781.3814 97.2267 -217492.7321 19280.4614 109.4488 0.0000 32387.4179 -161658.5391 280.8805 -194045.9571 -161567.3478 281.1721 11.6371 43.4160 552800.5642 21.1826 21.0830 LDB: ============= START OF LOAD BALANCING ============== 361.615 LDB: ============== END OF LOAD BALANCING =============== 361.615 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 361.617 PRESSURE: 136080 -312.563 -79.5442 68.8209 -15.9941 5.49325 -145.088 143.559 -154.666 -219.769 GPRESSURE: 136080 -288.331 -76.3973 52.0453 17.6078 112.027 -173.386 186.419 -83.5801 -238.002 PRESSAVG: 136080 -130.63 114.675 -43.8635 170.68 236.438 -65.6013 13.6897 -66.0947 6.03985 GPRESSAVG: 136080 -127.014 107.716 -49.008 176.391 237.249 -61.9159 15.867 -71.7291 0.507734 TIMING: 136080 CPU: 358.13, 0.00261911/step Wall: 358.13, 0.00261911/step, 8.73037e-05 hours remaining, 209.042969 MB of memory in use. ENERGY: 136080 577.6851 1660.8665 1756.1522 92.1780 -217329.0992 19092.3855 113.9292 0.0000 32362.2600 -161673.6427 280.6623 -194035.9028 -161590.8619 280.8062 -175.6127 -138.1022 553708.1725 37.2826 36.9141 PRESSURE: 136120 -173.811 -246.644 68.5081 -158.859 79.8236 56.6525 119.867 71.3562 81.4006 GPRESSURE: 136120 -116.981 -321.068 62.7597 -81.717 64.3494 105.043 121.187 40.1186 142.007 PRESSAVG: 136120 -205.386 -24.6139 -49.0613 63.2322 11.4987 -28.3405 29.5556 -35.1484 42.6516 GPRESSAVG: 136120 -207.471 -22.7585 -44.0947 59.8995 12.4305 -29.9486 25.4108 -27.8829 44.4924 TIMING: 136120 CPU: 358.233, 0.0025631/step Wall: 358.233, 0.0025631/step, 5.69579e-05 hours remaining, 209.042969 MB of memory in use. ENERGY: 136120 593.3175 1716.1503 1759.7724 103.4917 -217512.7802 19116.4006 112.7184 0.0000 32485.2484 -161625.6808 281.7289 -194110.9293 -161540.5017 281.2346 -4.1955 29.7920 553252.4650 -50.4119 -50.1829 PRESSURE: 136160 -115.742 -119.479 -120.98 -85.021 -311.687 -99.5103 -157.197 -56.8066 0.389232 GPRESSURE: 136160 -57.0214 -88.3006 -165.099 -36.3436 -280.981 -89.6506 -112.198 -56.8364 2.85481 PRESSAVG: 136160 -36.3225 -179.565 -2.1318 -120.639 -40.1837 -38.2589 -5.92137 0.829962 127.479 GPRESSAVG: 136160 -34.1957 -173.894 -10.4417 -126.236 -40.8278 -28.9241 -1.63886 -8.34959 124.264 TIMING: 136160 CPU: 358.336, 0.00257256/step Wall: 358.336, 0.00257256/step, 2.8584e-05 hours remaining, 209.042969 MB of memory in use. ENERGY: 136160 548.3204 1691.3577 1768.4929 101.8614 -217022.4008 18943.5579 100.1708 0.0000 32293.8379 -161574.8018 280.0689 -193868.6397 -161484.0974 280.8182 -142.3466 -111.7159 553995.1895 16.9911 16.4136 LDB: ============= START OF LOAD BALANCING ============== 361.874 LDB: Largest compute 5788 load 0.018283 is 15.3% of average load 0.119567 LDB: Average compute 0.001337 is 1.1% of average load 0.119567 LDB: TIME 361.878 LOAD: AVG 0.119567 MAX 0.166567 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 361.878 LOAD: AVG 0.119567 MAX 0.166567 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 361.878 LOAD: AVG 0.119567 MAX 0.166567 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: ============== END OF LOAD BALANCING =============== 361.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 361.884 PRESSURE: 136200 -131.038 -156.966 178.939 -187.135 -28.3768 -44.5076 101.757 -40.1235 -311.735 GPRESSURE: 136200 -138.791 -110.481 131.444 -174.045 53.306 1.6188 34.0764 -63.591 -305.695 PRESSAVG: 136200 108.505 -20.7123 52.613 -29.5581 -53.2059 54.6577 -25.8978 74.6242 -71.4823 GPRESSAVG: 136200 103.733 -18.6805 54.6917 -21.9044 -55.0813 44.5809 -26.3525 83.213 -65.0205 TIMING: 136200 CPU: 358.449, 0.00284269/step Wall: 358.449, 0.00284269/step, 0 hours remaining, 209.742188 MB of memory in use. ENERGY: 136200 547.0964 1715.7421 1751.0210 91.1080 -216918.6246 18799.7025 99.2403 0.0000 32366.7652 -161547.9490 280.7014 -193914.7143 -161464.1355 280.7329 -157.0502 -130.3934 553821.3752 -5.3943 -5.4563 TCL: Setting parameter langevintemp to 286 TCL: Setting parameter langevinpistontemp to 286 TCL: Running for 600 steps PRESSURE: 136200 -131.424 -155.03 180.266 -185.2 -31.415 -41.7179 103.084 -37.3332 -313.646 GPRESSURE: 136200 -140.332 -110.154 131.882 -173.718 53.438 0.825235 34.5139 -64.384 -305.542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 136200 547.0964 1715.7421 1751.0210 91.1080 -216918.6247 18799.7026 99.2403 0.0000 32365.7850 -161548.9293 280.6929 -193914.7143 -161460.3274 280.6929 -158.8280 -130.8119 553821.3752 -158.8280 -130.8119 PRESSURE: 136240 -280.599 -18.7001 -226.516 20.6327 -127.155 -39.7449 -264.403 -44.0029 -348.357 GPRESSURE: 136240 -248.164 -3.11366 -243.954 53.0157 -88.3346 -123.483 -244.801 -72.263 -321.953 PRESSAVG: 136240 -20.6809 -57.4588 24.6143 -65.3112 20.8968 -3.28377 -30.9412 -4.70321 -101.197 GPRESSAVG: 136240 -10.2671 -57.9386 26.0078 -65.7465 15.387 -7.54573 -31.1173 -3.95658 -106.178 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136240 CPU: 358.558, 0.00256138/step Wall: 358.558, 0.00256137/step, 0.000398436 hours remaining, 209.808594 MB of memory in use. ENERGY: 136240 569.0710 1658.3693 1808.1734 96.4360 -217162.9103 18896.2367 98.8742 0.0000 32545.9133 -161489.8364 282.2550 -194035.7496 -161409.5862 280.6818 -252.0370 -219.4839 554088.3562 -33.6604 -33.6860 PRESSURE: 136280 327.06 -21.1712 155.602 67.4082 78.1978 -44.1847 112.545 -53.5655 71.8409 GPRESSURE: 136280 413.956 42.2021 108.018 -22.5634 110.583 -72.6769 166.299 101.155 44.006 PRESSAVG: 136280 85.962 -19.7939 -71.9597 52.2943 -125.843 -11.16 -124.495 -17.3268 10.5286 GPRESSAVG: 136280 82.7525 -19.3122 -74.8233 47.9758 -122.614 0.682685 -117.511 -19.1126 9.73665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136280 CPU: 358.661, 0.00258049/step Wall: 358.661, 0.00258049/step, 0.000372738 hours remaining, 209.808594 MB of memory in use. ENERGY: 136280 546.2378 1672.0819 1796.2703 93.6613 -217436.6530 19350.6909 108.7540 0.0000 32427.8046 -161441.1522 281.2307 -193868.9569 -161345.9890 281.7341 159.0328 189.5150 553227.6816 -9.7841 -10.0418 PRESSURE: 136320 -172.156 -100.198 74.5396 -9.92799 -174.534 72.4507 84.1181 60.6866 -18.3612 GPRESSURE: 136320 -101.455 -116.947 65.2147 -40.5885 -150.202 80.2233 72.7333 31.7548 -24.2547 PRESSAVG: 136320 34.8523 -72.936 -5.27451 24.5827 -36.9709 -68.6187 -8.42504 -75.8465 -32.4408 GPRESSAVG: 136320 34.9419 -81.3791 -4.97458 30.95 -39.5589 -74.4568 -17.1898 -74.3679 -28.6613 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136320 CPU: 358.763, 0.00256249/step Wall: 358.763, 0.00256249/step, 0.000341665 hours remaining, 209.808594 MB of memory in use. ENERGY: 136320 562.4276 1657.9691 1749.4212 97.0279 -217306.3235 19059.8496 108.3077 0.0000 32702.9590 -161368.3615 283.6170 -194071.3205 -161277.7971 282.4316 -121.6835 -91.9708 553994.4225 -11.5198 -11.0928 PRESSURE: 136360 -23.7172 -57.8316 -10.6591 21.4226 318.662 -182.581 82.2029 -169.188 270.149 GPRESSURE: 136360 30.159 -11.898 3.7138 -2.88232 364.708 -155.276 44.2357 -125.799 275.636 PRESSAVG: 136360 99.1229 -168.035 0.0451521 -76.4065 -161.576 -15.5316 50.7811 -9.93768 10.6188 GPRESSAVG: 136360 96.5454 -168.645 3.05955 -77.2274 -153.573 -6.51072 57.1097 -22.8492 4.35303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136360 CPU: 358.866, 0.0025733/step Wall: 358.866, 0.0025733/step, 0.000314514 hours remaining, 209.808594 MB of memory in use. ENERGY: 136360 567.5386 1718.1773 1774.9013 88.2120 -217446.6953 19461.9024 105.3557 0.0000 32405.2528 -161325.3552 281.0352 -193730.6080 -161241.0498 282.8550 188.3646 223.5012 553818.3130 -17.2781 -17.5583 PRESSURE: 136400 280.952 -39.1276 -12.8459 -34.1632 -320.751 110.336 -23.4762 57.6423 -0.512162 GPRESSURE: 136400 309.52 -13.6009 35.0765 -97.1308 -358.594 110.117 -41.2009 89.8818 109.949 PRESSAVG: 136400 29.6177 -2.43759 32.8955 44.1054 11.3177 59.9349 78.3472 29.7968 30.1804 GPRESSAVG: 136400 27.8311 -0.700598 24.0225 48.6038 2.31641 52.205 79.5759 31.2601 41.028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136400 CPU: 358.969, 0.00256707/step Wall: 358.969, 0.00256707/step, 0.00028523 hours remaining, 209.808594 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: 136400 578.4958 1713.9163 1778.6890 91.1694 -217329.8217 19380.7672 102.8535 0.0000 32388.3465 -161295.5839 280.8885 -193683.9305 -161201.8351 282.2769 -13.4371 20.2917 554752.5313 23.7053 23.7252 PRESSURE: 136440 -280.861 239.66 102.098 206.094 31.7059 98.1588 71.205 40.4747 -85.5033 GPRESSURE: 136440 -293.946 194.68 -8.50831 161.041 84.7056 70.6639 60.2319 62.7224 -30.9979 PRESSAVG: 136440 64.1536 72.6475 59.971 60.4289 -190.183 72.9175 34.6501 17.094 162.398 GPRESSAVG: 136440 60.171 70.8779 63.0703 49.8367 -183.533 72.1918 29.0219 29.5148 159.782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136440 CPU: 359.072, 0.00256942/step Wall: 359.072, 0.00256942/step, 0.000256942 hours remaining, 209.808594 MB of memory in use. ENERGY: 136440 567.6241 1690.9927 1775.9448 91.5314 -217198.2562 19189.6753 112.4146 0.0000 32551.8090 -161218.2644 282.3062 -193770.0734 -161123.0575 282.1826 -111.5527 -80.0793 556372.2020 12.1226 12.1400 PRESSURE: 136480 -156.454 -66.5617 -64.2889 -104.365 -236.164 -18.047 -132.789 -55.7811 8.43464 GPRESSURE: 136480 -95.1456 -7.39009 5.92077 -109.046 -168.427 -21.9612 -243.616 -73.587 -21.8908 PRESSAVG: 136480 -102.778 73.0445 0.603552 23.39 27.1363 38.5951 -50.937 -15.5606 -44.9275 GPRESSAVG: 136480 -97.0824 81.9174 1.3806 22.2003 26.2476 42.4498 -40.2003 -19.7821 -49.4396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136480 CPU: 359.175, 0.00257699/step Wall: 359.175, 0.00257699/step, 0.000229066 hours remaining, 209.808594 MB of memory in use. ENERGY: 136480 560.4099 1729.9187 1757.4013 99.4778 -217067.2619 19044.2415 112.6272 0.0000 32589.7585 -161173.4269 282.6353 -193763.1855 -161083.7306 282.2577 -128.0609 -95.1546 555699.5068 -40.1898 -40.0915 PRESSURE: 136520 61.0039 -158.564 -125.444 -201.417 -134.575 -179.79 -193.056 -224.555 -135.533 GPRESSURE: 136520 78.6728 -142.226 -128.807 -187.123 -115.208 -130.635 -217.598 -199.212 -72.6085 PRESSAVG: 136520 22.5066 -8.19771 0.782233 -46.8518 -131.907 -68.6108 -78.6081 -104.754 49.3968 GPRESSAVG: 136520 19.134 -16.4754 -4.84017 -36.1169 -130.465 -73.9363 -84.441 -101.048 51.9735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136520 CPU: 359.277, 0.00254821/step Wall: 359.277, 0.00254821/step, 0.000198194 hours remaining, 209.808594 MB of memory in use. ENERGY: 136520 573.0993 1675.1024 1810.3180 88.3159 -216718.2569 18951.1087 97.0157 0.0000 32293.6966 -161229.6004 280.0677 -193523.2969 -161148.9315 282.6451 -69.7015 -36.3811 555882.1661 -20.0013 -19.7858 PRESSURE: 136560 91.1784 -5.82548 239.599 17.9594 -287.043 -45.4432 203.489 -63.6612 -76.69 GPRESSURE: 136560 66.7903 27.8047 264.555 -40.9449 -196.279 -20.7928 269.627 -82.7613 -45.9254 PRESSAVG: 136560 147.876 14.8833 12.985 -3.33218 -174.485 -160.603 -43.8044 -200.406 -25.4285 GPRESSAVG: 136560 148.91 7.73531 12.9025 -0.556504 -177.022 -163.435 -45.3293 -199.381 -25.3054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136560 CPU: 359.379, 0.00256262/step Wall: 359.379, 0.00256262/step, 0.000170842 hours remaining, 209.808594 MB of memory in use. ENERGY: 136560 559.2810 1725.7711 1767.0571 94.1349 -217194.7538 19066.5567 101.9027 0.0000 32605.4140 -161274.6362 282.7711 -193880.0503 -161186.8618 282.2359 -90.8515 -58.4712 555504.6124 -17.3457 -17.8058 PRESSURE: 136600 490.766 -49.551 -16.5781 -77.5076 20.5641 -62.2426 -21.1208 -45.3615 155.205 GPRESSURE: 136600 515.098 -59.1716 -38.1028 -45.7498 88.3813 -54.7895 -81.662 -4.95189 168.315 PRESSAVG: 136600 178.292 -97.5517 117.173 -95.4772 -91.504 -80.3017 102.066 -72.2398 70.5808 GPRESSAVG: 136600 181.11 -87.5409 119.715 -97.037 -91.6572 -64.8871 105.831 -81.2322 67.4915 TIMING: 136600 CPU: 359.482, 0.0025601/step Wall: 359.482, 0.0025601/step, 0.000142228 hours remaining, 209.808594 MB of memory in use. ENERGY: 136600 513.2202 1641.0100 1762.5324 100.5532 -217513.3947 19579.7701 114.6352 0.0000 32530.6285 -161271.0450 282.1225 -193801.6735 -161179.4623 282.0928 222.1781 257.2650 554250.7573 52.4561 52.3148 PRESSURE: 136640 152.146 -133.413 49.541 -228.713 30.4842 -149.979 27.2879 -140.203 -258.76 GPRESSURE: 136640 187.608 -136.436 32.6471 -158.894 109.346 -128.025 32.577 -125.863 -257.482 PRESSAVG: 136640 172.322 -44.338 -43.7273 -109.058 -18.5093 -37.0704 -47.1951 -34.552 -74.7146 GPRESSAVG: 136640 166.877 -36.988 -50.8524 -118.936 -13.7948 -50.6144 -50.1235 -30.0539 -75.1203 TIMING: 136640 CPU: 359.584, 0.00255949/step Wall: 359.584, 0.00255949/step, 0.000113755 hours remaining, 210.066406 MB of memory in use. ENERGY: 136640 570.8721 1674.2485 1769.4968 96.0634 -217294.3752 19261.6646 120.4173 0.0000 32578.0404 -161223.5722 282.5337 -193801.6126 -161137.4441 281.7672 -25.3764 13.1571 554254.6356 26.3660 25.9872 PRESSURE: 136680 280.87 -219.392 238.476 -357.189 142.915 -292.467 176.143 -291.422 -3.62745 GPRESSURE: 136680 307.966 -248.959 190.344 -350.355 192.71 -255.576 201.082 -251.693 16.3956 PRESSAVG: 136680 3.028 -55.7001 81.0472 -185.981 61.932 -151.97 37.7415 -141.227 -68.1725 GPRESSAVG: 136680 5.25609 -68.1978 100.146 -173.915 59.7009 -146.035 33.7618 -145.334 -66.8587 TIMING: 136680 CPU: 359.687, 0.00256765/step Wall: 359.687, 0.00256765/step, 8.55885e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 136680 553.5928 1676.5237 1775.2980 102.4299 -217145.3159 19254.0864 116.3185 0.0000 32446.5113 -161220.5554 281.3930 -193667.0667 -161130.3795 281.8753 140.0526 172.3570 553764.0552 -1.0708 -0.6339 PRESSURE: 136720 -321.579 49.7534 226.468 -63.0628 -194.388 -56.7843 72.5259 -56.9266 -117.178 GPRESSURE: 136720 -296.849 45.1966 226.463 -19.2751 -160.046 -135.022 103.813 -4.32993 -81.2013 PRESSAVG: 136720 -39.3894 35.1966 63.2829 -106.259 -8.72824 -114.286 -43.6592 -103.109 -44.566 GPRESSAVG: 136720 -36.7954 27.799 54.2413 -108.858 -10.3831 -117.108 -40.7901 -103.644 -45.6507 TIMING: 136720 CPU: 359.789, 0.00256395/step Wall: 359.789, 0.00256395/step, 5.69766e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 136720 572.1837 1727.2950 1744.5552 83.7531 -216817.6405 18802.6447 112.7483 0.0000 32596.9728 -161177.4878 282.6979 -193774.4605 -161089.9138 282.3246 -211.0481 -179.3654 554421.6855 -30.8946 -30.9431 PRESSURE: 136760 -207.481 28.1484 -32.0624 -55.439 -118.546 163.926 -202.966 95.4633 -335.368 GPRESSURE: 136760 -172.647 -16.7038 -45.2088 -9.26504 -83.4848 140.379 -133.655 177.403 -305.546 PRESSAVG: 136760 13.0454 83.7693 24.4981 -6.63034 -61.3132 16.1277 -150.775 -21.8035 -111.781 GPRESSAVG: 136760 12.4752 93.4946 39.3081 -14.7383 -66.1753 21.8655 -158.065 -13.5152 -108.097 TIMING: 136760 CPU: 359.892, 0.0025668/step Wall: 359.892, 0.0025668/step, 2.852e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 136760 569.7824 1663.7164 1774.4655 93.5942 -216907.1704 18871.3476 111.5863 0.0000 32604.5220 -161218.1560 282.7633 -193822.6780 -161126.8871 282.4898 -220.4648 -187.2260 553884.0052 -53.3495 -53.9324 PRESSURE: 136800 -4.13801 -204.279 47.0658 -328.297 -374.962 -41.5535 -57.4417 -138.354 -78.1332 GPRESSURE: 136800 43.8245 -186.683 40.2124 -279.45 -371.09 -152.994 -47.5308 -115.719 -39.021 PRESSAVG: 136800 107.19 -60.7099 98.0946 -169.114 -28.4366 -2.9158 -46.1414 -85.7805 -4.27361 GPRESSAVG: 136800 102.375 -64.2304 86.4637 -156.242 -25.9811 -15.2209 -49.4097 -89.0045 -2.0481 TIMING: 136800 CPU: 359.994, 0.00256045/step Wall: 359.994, 0.00256045/step, 0 hours remaining, 210.066406 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: 136800 557.3858 1658.2594 1770.6156 98.9202 -216858.1221 18892.0376 104.7384 0.0000 32560.0321 -161216.1331 282.3775 -193776.1652 -161119.3369 281.7703 -152.4109 -122.0954 553254.7803 24.8267 24.7818 TCL: Setting parameter langevintemp to 287 TCL: Setting parameter langevinpistontemp to 287 TCL: Running for 600 steps PRESSURE: 136800 -6.01134 -202.652 45.3708 -326.671 -375.874 -38.6048 -59.1366 -135.405 -79.3265 GPRESSURE: 136800 44.0031 -186.04 39.9724 -278.808 -370.37 -153.21 -47.7707 -115.934 -38.6453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136800 557.3858 1658.2594 1770.6156 98.9202 -216858.1212 18892.0375 104.7384 0.0000 32559.0314 -161217.1330 282.3688 -193776.1644 -161127.3211 282.3688 -153.7374 -121.6707 553254.7803 -153.7374 -121.6707 PRESSURE: 136840 43.6965 -31.5122 157.929 -98.3705 -116.179 63.605 79.1567 -36.509 -18.927 GPRESSURE: 136840 95.246 2.0905 45.9894 -83.0078 -65.5523 111.619 159.703 -52.0366 -7.24224 PRESSAVG: 136840 67.7873 9.77041 10.399 -90.9993 -12.2604 -24.7296 -82.2485 -127.739 -5.9113 GPRESSAVG: 136840 71.3255 6.67789 12.2744 -100.623 -9.03966 -18.6005 -79.2562 -134.913 -12.0611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136840 CPU: 360.103, 0.00257236/step Wall: 360.103, 0.00257237/step, 0.000400146 hours remaining, 210.066406 MB of memory in use. ENERGY: 136840 528.1245 1702.0082 1741.8781 89.1142 -217019.8574 19032.7383 105.2749 0.0000 32573.4869 -161247.2323 282.4942 -193820.7192 -161158.9352 282.9933 -30.4698 7.4838 553053.3262 16.5385 16.7416 PRESSURE: 136880 -82.7759 -117.82 -126.718 -138.194 199.464 23.5549 -174.355 -8.29432 196.422 GPRESSURE: 136880 -71.6762 -96.5296 -232.185 -138.184 234.879 -4.27959 -154.134 1.33295 249.405 PRESSAVG: 136880 -139.356 28.3401 -31.3917 -17.0891 101.694 -25.9616 -81.8532 -97.4865 -55.2904 GPRESSAVG: 136880 -139.018 27.8916 -33.8198 -6.75149 102.187 -20.6441 -75.9861 -97.2775 -56.423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136880 CPU: 360.205, 0.00256166/step Wall: 360.205, 0.00256166/step, 0.000370017 hours remaining, 210.066406 MB of memory in use. ENERGY: 136880 568.5246 1649.6092 1779.5024 91.1012 -217519.5842 19466.7416 105.7397 0.0000 32660.9935 -161197.3720 283.2531 -193858.3655 -161112.8366 283.3736 104.3699 137.5359 553125.3927 -30.9841 -31.0846 PRESSURE: 136920 -137.27 55.36 -107.515 32.2334 65.2838 10.495 -143.966 46.5171 245.889 GPRESSURE: 136920 -71.9783 58.7196 -169.025 25.6915 101.046 30.6162 -141.95 18.6915 247.25 PRESSAVG: 136920 -82.6281 -65.1859 -94.3383 -89.7387 26.2588 -24.9568 -133.228 -23.9505 60.2383 GPRESSAVG: 136920 -81.3128 -53.9759 -94.2442 -94.7968 27.0281 -32.2374 -134.122 -17.5005 56.9169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136920 CPU: 360.308, 0.00256741/step Wall: 360.308, 0.00256741/step, 0.000342322 hours remaining, 210.066406 MB of memory in use. ENERGY: 136920 538.0820 1706.8921 1780.2645 79.0397 -216984.4795 19067.6072 105.1105 0.0000 32563.1022 -161144.3815 282.4041 -193707.4837 -161061.8772 282.9531 57.9676 92.1059 553512.7143 1.2897 0.8774 PRESSURE: 136960 -31.3162 -65.7586 -66.128 -56.508 91.9193 -134.977 -69.4352 -27.1877 17.0339 GPRESSURE: 136960 -6.37345 -74.714 -102.492 -35.1934 134.604 -208.782 25.6268 -44.1308 42.61 PRESSAVG: 136960 -99.5151 -78.2384 -197.057 -86.2876 46.6033 -19.3859 -226.133 46.367 99.715 GPRESSAVG: 136960 -104.048 -83.0485 -193.783 -85.2142 46.1975 -16.4745 -226.713 41.69 102.651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136960 CPU: 360.411, 0.00256577/step Wall: 360.411, 0.00256577/step, 0.000313594 hours remaining, 210.066406 MB of memory in use. ENERGY: 136960 542.1696 1661.8762 1751.8903 89.5571 -217096.1519 19101.8775 108.0550 0.0000 32750.8246 -161089.9015 284.0321 -193840.7261 -161001.2172 283.1423 25.8790 56.9469 553280.0975 15.6011 14.9337 PRESSURE: 137000 -344.898 -78.699 -105.888 -91.3272 -175.786 -124.369 13.7085 41.0986 -11.4855 GPRESSURE: 137000 -285.616 -116.454 -42.6157 -5.14393 -170.384 -155.615 44.2577 22.9826 14.383 PRESSAVG: 137000 39.4383 -57.7225 -109.645 -65.9349 57.9491 -57.3022 -43.0756 87.7946 -13.0521 GPRESSAVG: 137000 41.7101 -59.5846 -111.341 -64.9277 61.2526 -57.918 -45.3158 88.6188 -18.5968 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137000 CPU: 360.514, 0.00258898/step Wall: 360.514, 0.00258898/step, 0.000287665 hours remaining, 210.066406 MB of memory in use. ENERGY: 137000 546.7904 1674.0969 1778.4309 94.7710 -216641.1520 18775.5970 106.3100 0.0000 32501.3572 -161163.7987 281.8686 -193665.1559 -161070.4379 282.6145 -177.3897 -147.2055 553096.3832 28.1117 28.1220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137040 120.717 1.23357 -51.2782 61.9709 -54.6972 -14.8184 10.3193 45.349 -175.365 GPRESSURE: 137040 105.906 -23.8504 -62.3706 155.48 8.18927 64.5262 -75.9758 -70.0368 -134.424 PRESSAVG: 137040 -25.7013 -66.2949 -112.229 -52.6582 -54.9553 -80.7866 -11.5662 39.6933 29.9258 GPRESSAVG: 137040 -29.2105 -55.039 -117.052 -65.1722 -56.1944 -77.5584 -6.27834 35.7211 35.1574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137040 CPU: 360.636, 0.00305156/step Wall: 360.636, 0.00305156/step, 0.000305156 hours remaining, 210.066406 MB of memory in use. ENERGY: 137040 529.4280 1765.4886 1770.6515 93.1148 -217028.6899 19020.6376 101.5585 0.0000 32663.4254 -161084.3855 283.2742 -193747.8109 -160993.7592 283.4343 -36.4485 -6.7762 553591.0124 -16.9103 -16.7492 PRESSURE: 137080 -18.8792 -35.4885 -145.645 89.3262 -25.5658 53.1819 -157.988 45.3936 79.7016 GPRESSURE: 137080 35.4076 -86.6119 -118.617 127.444 -24.1316 66.2484 -112.52 1.39927 127.179 PRESSAVG: 137080 -29.3516 -133.815 -37.3197 -31.4434 16.3311 -48.9259 -11.2906 -29.0456 54.7079 GPRESSAVG: 137080 -25.881 -147.562 -32.0769 -20.3948 12.4569 -53.6797 -3.77191 -27.2331 55.352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137080 CPU: 360.738, 0.00255186/step Wall: 360.738, 0.00255186/step, 0.000226832 hours remaining, 210.066406 MB of memory in use. ENERGY: 137080 537.9879 1669.1883 1774.1497 94.7113 -217453.6673 19398.0684 108.6870 0.0000 32810.4345 -161060.4403 284.5491 -193870.8747 -160973.6079 283.3686 11.7522 46.1517 553264.1203 13.8958 13.9759 PRESSURE: 137120 -142.761 35.8789 68.1257 200.202 -169.41 61.8402 -74.7695 54.8738 -170.27 GPRESSURE: 137120 -108.848 28.6353 -13.5899 160.351 -152.307 94.3423 -67.6687 -44.1847 -110.692 PRESSAVG: 137120 -66.964 69.3707 -7.95231 215.94 165.564 -6.83304 -103.178 -22.2835 -3.56992 GPRESSAVG: 137120 -67.9717 76.704 -4.63801 209.221 163.213 -8.25607 -117.651 -21.8129 0.963128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137120 CPU: 360.841, 0.00256354/step Wall: 360.841, 0.00256354/step, 0.000199386 hours remaining, 210.066406 MB of memory in use. ENERGY: 137120 543.4552 1666.9878 1760.3302 100.0106 -216799.2875 18908.7716 111.2768 0.0000 32736.5304 -160971.9250 283.9082 -193708.4553 -160883.0290 284.3117 -160.8134 -123.9489 553540.6890 31.6766 32.0683 PRESSURE: 137160 -406.243 12.0693 39.6064 165.881 -319.172 -77.6055 -83.4644 -51.8344 -157.264 GPRESSURE: 137160 -322.382 -45.4333 44.8601 198.066 -294.54 -90.0275 -115.271 -66.9609 -167.564 PRESSAVG: 137160 78.1147 -5.89455 -57.3722 153.137 -83.5602 -16.1776 -195.041 -10.7301 64.2398 GPRESSAVG: 137160 85.2538 -7.86155 -72.7305 154.806 -86.2046 -14.0894 -189.358 -0.0668252 58.8837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137160 CPU: 360.943, 0.00255872/step Wall: 360.943, 0.00255872/step, 0.000170581 hours remaining, 210.066406 MB of memory in use. ENERGY: 137160 583.7560 1688.5915 1757.6160 91.4364 -216672.6545 18726.7485 111.9851 0.0000 32810.7874 -160901.7336 284.5522 -193712.5210 -160807.3468 284.3523 -294.2262 -261.4953 554037.1020 19.5981 19.3109 PRESSURE: 137200 16.685 258.891 -2.6401 312.634 -186.81 -97.8237 -16.5517 -38.9878 -94.5446 GPRESSURE: 137200 32.1869 313.48 -77.4628 282.126 -143.881 -144.451 65.386 -9.99443 -56.2878 PRESSAVG: 137200 3.86474 94.6767 34.7707 203.975 -85.1091 -108.489 -45.435 -57.0312 23.3521 GPRESSAVG: 137200 -1.58073 96.2412 53.4219 199.328 -78.7836 -115.27 -57.3643 -64.0932 22.9526 TIMING: 137200 CPU: 361.046, 0.00256863/step Wall: 361.046, 0.00256863/step, 0.000142702 hours remaining, 210.066406 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: 137200 568.4632 1677.1955 1768.5922 91.5033 -217008.5733 19055.2679 111.4037 0.0000 32796.6073 -160939.5403 284.4292 -193736.1476 -160843.9746 284.3480 -88.2233 -55.9938 554469.8362 -19.2974 -19.1373 PRESSURE: 137240 -105.184 15.4615 51.4071 13.0362 127.464 -134.791 93.1554 -90.408 54.8278 GPRESSURE: 137240 -35.6485 25.4576 11.7228 43.1635 125.441 -217.953 142.013 -59.605 102.113 PRESSAVG: 137240 -14.9129 88.1979 113.402 108.724 -55.728 -86.8048 127.084 -31.426 128.546 GPRESSAVG: 137240 -13.2104 88.0822 113.411 116.168 -52.5628 -76.9379 140.157 -39.1757 123.315 TIMING: 137240 CPU: 361.148, 0.00255738/step Wall: 361.148, 0.00255738/step, 0.000113661 hours remaining, 210.066406 MB of memory in use. ENERGY: 137240 559.9562 1695.6884 1792.4822 96.3355 -217035.7784 19148.2720 111.1279 0.0000 32762.3569 -160869.5591 284.1321 -193631.9161 -160783.4804 285.1075 25.7027 63.9685 555024.6114 19.3018 19.1805 PRESSURE: 137280 10.8978 -13.7688 19.1998 -24.8249 182.957 -33.6086 145.133 -5.75562 73.7199 GPRESSURE: 137280 53.3404 -31.0787 54.8209 3.59026 159.622 -65.7901 128.285 -19.6411 149.757 PRESSAVG: 137280 -61.7478 -22.7097 75.7763 -40.2095 -41.6448 -35.9892 164.334 -0.589572 62.0036 GPRESSAVG: 137280 -69.3173 -27.6457 74.7076 -36.9338 -43.4965 -35.494 160.178 3.33328 70.6969 TIMING: 137280 CPU: 361.25, 0.00255239/step Wall: 361.25, 0.00255239/step, 8.50798e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 137280 550.0145 1697.5958 1781.1746 90.3048 -217182.6543 19294.6243 111.0266 0.0000 32793.8346 -160864.0789 284.4051 -193657.9135 -160775.2969 284.5036 89.1917 120.9064 554812.5594 -13.7963 -14.0390 PRESSURE: 137320 -230.346 53.5851 133.421 42.9193 -89.0097 -34.2074 258.45 -14.4559 132.93 GPRESSURE: 137320 -160.832 71.1679 152.509 56.7053 -67.2337 -132.006 291.062 76.3957 141.481 PRESSAVG: 137320 -82.6104 27.7115 -11.8726 26.7753 -6.08803 -1.71079 115.888 23.5364 106.564 GPRESSAVG: 137320 -74.6945 41.3072 -22.233 21.0935 -9.4649 -10.4468 122.833 29.0677 101.239 TIMING: 137320 CPU: 361.353, 0.00257318/step Wall: 361.353, 0.00257318/step, 5.71817e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 137320 578.3738 1674.8889 1772.1208 100.5454 -217005.7281 19140.6022 115.6420 0.0000 32792.3445 -160831.2105 284.3922 -193623.5550 -160741.7113 284.1917 -62.1419 -28.8616 554904.2368 5.9552 5.6932 PRESSURE: 137360 -161.999 104.291 -78.7641 65.6262 -329.198 -54.7959 81.8601 -115.94 -341.542 GPRESSURE: 137360 -104.842 6.99065 -49.3148 158.798 -323.98 -79.4137 86.6994 -133.238 -294.153 PRESSAVG: 137360 -72.7105 165.731 34.5413 143.144 -19.8685 -173.567 179.374 -195.511 -18.4492 GPRESSAVG: 137360 -78.7808 150.882 30.6623 146.433 -12.2921 -170.171 183.272 -199.96 -18.8699 TIMING: 137360 CPU: 361.456, 0.00255722/step Wall: 361.456, 0.00255722/step, 2.84136e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 137360 582.5185 1725.0164 1750.8290 105.6085 -216772.7235 18861.7521 110.2917 0.0000 32862.1964 -160774.5109 284.9980 -193636.7074 -160687.9883 284.2242 -277.5797 -240.9917 555308.7971 -37.0094 -36.6476 PRESSURE: 137400 337.015 166.7 -93.6375 133.832 73.8455 12.1675 105.897 -98.6922 369.124 GPRESSURE: 137400 341.477 183.937 -179.26 177.056 134.236 64.3331 192.925 -105.531 404.811 PRESSAVG: 137400 -68.808 95.7225 -50.7552 63.424 -74.0001 78.1297 137.369 -12.8351 89.1514 GPRESSAVG: 137400 -66.3873 102.88 -45.7819 55.9723 -78.1703 80.9069 127.578 -8.67697 91.3869 TIMING: 137400 CPU: 361.558, 0.00256196/step Wall: 361.558, 0.00256196/step, 0 hours remaining, 210.066406 MB of memory in use. ENERGY: 137400 582.5884 1716.8830 1755.6569 91.8846 -217296.4348 19509.2884 104.5757 0.0000 32720.5126 -160815.0453 283.7693 -193535.5579 -160731.1460 283.5571 259.9948 293.5078 553732.7389 -17.8855 -17.7236 TCL: Setting parameter langevintemp to 288 TCL: Setting parameter langevinpistontemp to 288 TCL: Running for 600 steps PRESSURE: 137400 335.27 166.66 -92.6114 133.792 74.3134 12.2609 106.923 -98.5989 368.159 GPRESSURE: 137400 341.325 184.553 -179.117 177.673 133.412 64.5332 193.068 -105.331 404.978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 137400 582.5884 1716.8830 1755.6569 91.8846 -217296.4329 19509.2884 104.5757 0.0000 32719.5253 -160816.0307 283.7607 -193535.5560 -160730.6981 283.7607 259.2472 293.2385 553732.7389 259.2472 293.2385 PRESSURE: 137440 136.786 -0.341652 -24.8783 18.1584 248.363 -37.9908 179.416 -150.743 235.5 GPRESSURE: 137440 169.366 48.0162 -69.9461 36.2428 277.209 -121.183 215.332 -159.715 280.631 PRESSAVG: 137440 14.2137 159.569 -104.228 150.321 141.095 -69.4344 101.224 -184.884 34.1507 GPRESSAVG: 137440 13.8251 154.247 -98.0084 154.676 141.906 -74.2107 97.0191 -189.19 33.6732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137440 CPU: 361.667, 0.00258222/step Wall: 361.667, 0.00258222/step, 0.000401678 hours remaining, 210.066406 MB of memory in use. ENERGY: 137440 557.5914 1686.6676 1769.9785 104.7936 -217063.3853 19396.5885 107.2227 0.0000 32556.3960 -160884.1468 282.3459 -193440.5428 -160790.6793 283.2613 206.8832 242.4018 553907.7759 63.1531 63.1348 PRESSURE: 137480 2.61652 -61.9833 -142.926 2.06736 121.148 -189.38 10.5973 -287.112 -12.9222 GPRESSURE: 137480 16.5883 -23.8052 -133.702 -31.1693 134.462 -232.972 -4.53559 -289.354 55.0418 PRESSAVG: 137480 -30.3806 22.0923 -101.822 65.9033 -9.50198 7.07643 76.1042 -107.432 37.0115 GPRESSAVG: 137480 -30.3874 22.9769 -102.503 63.7439 -13.6011 10.9599 87.9739 -109.962 38.9144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137480 CPU: 361.77, 0.00256559/step Wall: 361.77, 0.00256559/step, 0.000370585 hours remaining, 210.066406 MB of memory in use. ENERGY: 137480 584.7123 1710.5146 1782.2138 95.4550 -216639.6499 18941.3562 106.9324 0.0000 32612.9861 -160805.4796 282.8367 -193418.4657 -160711.1329 283.1501 36.9475 68.6973 554292.6262 -0.9570 -1.6914 PRESSURE: 137520 176.18 70.9804 34.4668 41.425 -173.697 -48.7047 127.094 -129.062 103.708 GPRESSURE: 137520 207.66 126.191 91.5323 38.0629 -159.178 -69.3913 87.8132 -113.374 158.26 PRESSAVG: 137520 78.2224 5.65134 44.859 24.6465 -32.2653 -67.665 167.913 -151.964 -66.8101 GPRESSAVG: 137520 81.4116 5.90696 45.275 23.6221 -31.0532 -81.6114 166.28 -138.224 -70.6441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137520 CPU: 361.873, 0.00256948/step Wall: 361.873, 0.00256948/step, 0.000342597 hours remaining, 210.066406 MB of memory in use. ENERGY: 137520 544.0958 1695.9836 1763.6076 104.0837 -216863.2799 19094.4835 105.6189 0.0000 32853.9920 -160701.4147 284.9269 -193555.4067 -160622.1912 284.4422 35.3970 68.9140 554275.2305 -6.9510 -6.7619 PRESSURE: 137560 -116.82 43.5225 73.9652 -15.8603 375.602 17.7029 127.381 -49.4089 -61.9928 GPRESSURE: 137560 -89.5532 1.18443 158.937 -28.1436 418.576 57.1896 125.325 2.2064 -29.6429 PRESSAVG: 137560 -33.0011 41.9498 47.7247 -11.6418 0.435434 -95.0363 118.269 -169.408 -55.9711 GPRESSAVG: 137560 -41.6024 44.8871 50.188 -16.0237 3.52379 -87.5122 111.248 -170.064 -50.5558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137560 CPU: 361.976, 0.00257766/step Wall: 361.976, 0.00257766/step, 0.000315047 hours remaining, 210.066406 MB of memory in use. ENERGY: 137560 571.6139 1719.1940 1783.8500 93.1099 -217070.7254 19261.1118 105.0672 0.0000 32809.9970 -160726.7817 284.5453 -193536.7787 -160638.8073 284.0269 65.5964 99.7933 554337.1846 -29.5123 -29.5448 PRESSURE: 137600 17.0879 110.668 46.7476 52.8059 -62.4732 74.5143 92.0058 -18.2957 -174.104 GPRESSURE: 137600 116.118 44.7666 109.268 115.798 -110.156 27.1982 56.1536 19.2489 -122.03 PRESSAVG: 137600 67.28 24.7702 -27.3957 -33.6032 9.06567 63.1694 9.36694 -13.5106 -221.843 GPRESSAVG: 137600 70.046 28.4839 -28.206 -28.9848 10.1487 73.8687 8.02586 -19.1684 -224.837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137600 CPU: 362.079, 0.0025868/step Wall: 362.079, 0.0025868/step, 0.000287422 hours remaining, 210.066406 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: 137600 568.3475 1739.3063 1783.6656 97.3156 -216877.0035 19062.5342 111.4901 0.0000 32751.2499 -160763.0943 284.0358 -193514.3442 -160680.0840 284.2893 -73.1630 -38.6894 554161.7429 -48.4992 -48.2140 PRESSURE: 137640 117.393 -16.6644 57.6347 -69.0845 83.2104 -85.4361 156.338 -163.18 -104.988 GPRESSURE: 137640 106.984 -57.0939 60.5496 -59.6768 128.459 77.0314 197.609 -263.28 -42.5553 PRESSAVG: 137640 39.7599 -9.46769 42.5548 -68.2872 35.4617 -6.84943 112.203 -95.3258 -58.5507 GPRESSAVG: 137640 41.6601 -13.0481 40.8966 -69.1506 32.8095 -14.5837 117.481 -89.9682 -57.0049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137640 CPU: 362.181, 0.00255549/step Wall: 362.181, 0.00255549/step, 0.000255549 hours remaining, 210.066406 MB of memory in use. ENERGY: 137640 561.4182 1667.0738 1758.1537 103.5505 -216675.2680 19037.0857 105.7766 0.0000 32775.2446 -160666.9648 284.2439 -193442.2095 -160569.3363 284.4975 31.8719 64.2959 553981.0371 5.5570 5.8216 PRESSURE: 137680 77.9557 -16.4793 114.988 -50.3291 456.581 -122.51 229.617 -167.588 34.6407 GPRESSURE: 137680 61.1122 49.4255 147.092 30.0978 502.11 -106.876 231.397 -173.89 108.323 PRESSAVG: 137680 -68.133 74.2187 68.1453 29.5545 84.0395 -51.7221 195.113 -110.155 -43.4263 GPRESSAVG: 137680 -65.5408 82.3868 55.6363 26.0021 79.2612 -60.6015 199.466 -107.203 -41.0499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137680 CPU: 362.284, 0.00256432/step Wall: 362.284, 0.00256433/step, 0.00022794 hours remaining, 210.066406 MB of memory in use. ENERGY: 137680 603.0810 1730.8035 1770.5637 92.7637 -217036.0521 19474.9731 107.9085 0.0000 32672.1429 -160583.8156 283.3498 -193255.9585 -160499.7244 283.7988 189.7258 223.8484 553847.1676 -9.1733 -9.1098 PRESSURE: 137720 -104.366 88.4 50.6473 -0.902104 -123.761 34.9556 140.054 5.24954 92.6565 GPRESSURE: 137720 -139.541 186.421 117.4 13.0283 1.08835 67.9629 105.601 -19.3778 103.449 PRESSAVG: 137720 -49.6578 162.592 42.9007 100.858 44.5884 -32.5629 127.961 -75.6508 -90.8674 GPRESSAVG: 137720 -52.8751 162.251 58.6403 101.011 50.0864 -25.9091 117.477 -86.6277 -93.4821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137720 CPU: 362.387, 0.00257114/step Wall: 362.387, 0.00257114/step, 0.000199978 hours remaining, 210.066406 MB of memory in use. ENERGY: 137720 561.0181 1692.0036 1769.9212 94.4184 -216744.4191 18929.8907 103.5430 0.0000 33040.3643 -160553.2599 286.5432 -193593.6241 -160462.3532 284.3612 -45.1567 -11.6680 554287.3109 -31.9789 -32.0903 PRESSURE: 137760 -233.64 -14.7683 -50.1149 -66.9939 -161.969 97.9089 37.3859 53.055 -353.386 GPRESSURE: 137760 -215.551 -5.04133 -39.2359 -109.553 -117.925 63.1687 3.04915 23.7809 -317.963 PRESSAVG: 137760 -75.3652 46.0215 17.441 -42.2118 69.5867 47.4357 116.799 14.6556 -28.1771 GPRESSAVG: 137760 -70.1917 35.8444 13.0445 -34.8085 71.1667 41.1443 121.326 12.1883 -35.9075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137760 CPU: 362.489, 0.00256062/step Wall: 362.489, 0.00256062/step, 0.000170708 hours remaining, 210.066406 MB of memory in use. ENERGY: 137760 594.5398 1701.6185 1760.9059 91.3167 -216496.8592 18788.5878 106.3665 0.0000 32938.1360 -160515.3879 285.6566 -193453.5239 -160429.0529 284.6107 -249.6647 -217.1464 555328.7481 -11.3185 -11.6442 PRESSURE: 137800 -106.956 -53.0396 -114.436 -21.754 -289.471 40.024 -139.891 36.9646 -125.195 GPRESSURE: 137800 -115.995 -131.425 -120.857 54.7654 -222.601 48.4032 -96.6895 11.1033 -80.6997 PRESSAVG: 137800 -128.503 18.09 4.05913 9.18762 68.947 -10.7732 37.8386 -31.4526 5.45634 GPRESSAVG: 137800 -132.109 17.3591 -0.235329 9.40242 69.5508 -2.87752 43.4249 -34.4966 8.37686 TIMING: 137800 CPU: 362.591, 0.00255489/step Wall: 362.591, 0.00255489/step, 0.000141938 hours remaining, 210.066406 MB of memory in use. ENERGY: 137800 561.4253 1675.3937 1770.1815 96.4234 -216304.4900 18790.4325 98.4836 0.0000 32822.6106 -160489.5394 284.6547 -193312.1500 -160404.5503 284.6985 -173.8739 -139.7649 555884.3784 -18.0333 -18.0605 PRESSURE: 137840 -319.591 -137.481 49.1743 -56.4722 -103.812 4.73359 -59.6607 -0.614297 44.7157 GPRESSURE: 137840 -207.41 -228.941 94.8675 -35.7068 -109.243 40.578 -82.3569 -54.8126 50.6796 PRESSAVG: 137840 -54.0044 -41.0276 13.2047 27.6392 -20.5198 -1.73442 -60.9478 -11.0219 35.9597 GPRESSAVG: 137840 -51.9987 -46.452 10.1462 26.7391 -21.3689 7.33031 -68.4446 -9.00922 35.0722 TIMING: 137840 CPU: 362.693, 0.00254571/step Wall: 362.693, 0.00254571/step, 0.000113143 hours remaining, 210.066406 MB of memory in use. ENERGY: 137840 578.3422 1710.8575 1759.2493 87.1832 -216321.1169 18875.8032 103.3438 0.0000 32865.9427 -160340.3951 285.0305 -193206.3377 -160244.5404 284.6021 -126.2290 -88.6579 555948.2744 -12.8549 -12.7651 PRESSURE: 137880 391.355 -174.379 31.7842 -68.3473 177.012 -159.555 -91.1549 -133.692 -79.7798 GPRESSURE: 137880 416.556 -133.805 102.743 -110.699 210.816 -117.859 -115.253 -103.848 -34.1405 PRESSAVG: 137880 122.692 -125.031 -26.5354 -40.1811 38.9728 -78.9805 -157.366 -69.513 -76.5144 GPRESSAVG: 137880 122.479 -115.575 -22.6148 -43.4546 34.6926 -82.1743 -149.95 -71.6658 -72.8359 TIMING: 137880 CPU: 362.795, 0.00255299/step Wall: 362.795, 0.00255299/step, 8.50996e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 137880 550.1429 1738.9290 1763.8049 98.7505 -217050.2189 19274.8053 109.8092 0.0000 33157.7251 -160356.2522 287.5610 -193513.9773 -160268.9476 285.3520 162.8623 197.7438 554345.5769 28.3834 28.1119 PRESSURE: 137920 406.451 18.371 45.1124 139.121 -246.374 -177.071 39.2908 -154.055 -133.588 GPRESSURE: 137920 410.624 -12.526 135.696 177.547 -201.844 -97.7348 65.1368 -145.161 -86.8492 PRESSAVG: 137920 144.296 -2.87637 23.4098 111.573 -23.5775 -0.269732 -33.872 28.062 -136.607 GPRESSAVG: 137920 145.183 -3.74157 22.632 110.7 -22.5038 -10.1873 -37.7605 34.8868 -138.149 TIMING: 137920 CPU: 362.898, 0.00256997/step Wall: 362.898, 0.00256997/step, 5.71105e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 137920 597.4533 1698.1283 1764.1726 98.5939 -216636.4859 19056.2730 109.4473 0.0000 32935.6944 -160376.7232 285.6354 -193312.4175 -160290.8549 285.7619 8.8295 40.6435 554454.8839 -5.2964 -5.1568 PRESSURE: 137960 -17.9187 -146.109 -10.5081 -20.7866 154.638 60.527 2.73204 25.255 -87.9023 GPRESSURE: 137960 66.3546 -91.0226 56.6673 65.1375 166.312 -39.2208 -155.31 -6.75426 -83.9307 PRESSAVG: 137960 198.837 -33.6979 -43.8178 98.149 -40.8811 -95.3855 -37.8701 -103.983 -210.11 GPRESSAVG: 137960 198.416 -37.4621 -37.0442 108.168 -40.4053 -89.7574 -41.4007 -104.715 -208.604 TIMING: 137960 CPU: 363.001, 0.00256839/step Wall: 363.001, 0.00256839/step, 2.85376e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 137960 601.3946 1704.5135 1755.8965 101.9709 -216417.6163 19017.1469 110.5922 0.0000 32800.7375 -160325.3643 284.4650 -193126.1018 -160237.1788 284.0947 16.2722 49.5786 554405.3807 -17.3848 -16.8644 PRESSURE: 138000 -37.5491 -35.8536 15.5164 -11.7797 -210.498 15.2417 61.0389 0.126 -80.3572 GPRESSURE: 138000 0.334993 -77.0785 81.6003 55.6754 -174.686 91.7711 89.5726 -26.7888 -62.4997 PRESSAVG: 138000 19.1207 19.2893 3.89689 102.673 11.8592 38.3691 31.8886 9.08224 -18.1804 GPRESSAVG: 138000 17.6283 16.9883 -9.85579 100.788 19.3245 30.1146 41.8709 18.9793 -24.2763 TIMING: 138000 CPU: 363.105, 0.0025971/step Wall: 363.105, 0.0025971/step, 0 hours remaining, 210.066406 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: 138000 601.6769 1696.8570 1787.4198 93.9286 -216523.2248 18843.6103 111.3621 0.0000 33036.0271 -160352.3429 286.5056 -193388.3700 -160270.2673 284.8995 -109.4682 -78.9502 553912.5721 4.2665 4.2255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 289 TCL: Setting parameter langevinpistontemp to 289 TCL: Running for 600 steps PRESSURE: 138000 -40.0428 -39.8529 15.1331 -15.7792 -214.144 17.8298 60.6553 2.71404 -80.6554 GPRESSURE: 138000 0.476925 -76.9573 81.715 55.7964 -175.757 92.126 89.6869 -26.4339 -63.0987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 138000 601.6769 1696.8570 1787.4198 93.9286 -216523.2257 18843.6103 111.3621 0.0000 33035.0370 -160353.3339 286.4970 -193388.3709 -160266.4819 286.4970 -111.6140 -79.4595 553912.5721 -111.6140 -79.4595 PRESSURE: 138040 -547.373 -95.6992 -31.0681 -122.645 -43.0392 -89.5897 62.9633 -69.5977 38.5978 GPRESSURE: 138040 -511.421 -118.912 -47.8601 -64.6091 -36.0314 -35.439 100.08 -105.386 103.147 PRESSAVG: 138040 -157.105 21.1981 -42.6263 13.3099 -35.7006 5.05568 24.086 7.34197 125.976 GPRESSAVG: 138040 -160.427 25.8958 -28.1275 -1.57542 -36.4408 18.927 25.5865 1.61407 128.781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138040 CPU: 363.306, 0.00256308/step Wall: 363.306, 0.00256308/step, 0.000398702 hours remaining, 210.066406 MB of memory in use. ENERGY: 138040 597.9541 1673.8827 1774.7923 88.8206 -216426.6557 18943.6247 108.0001 0.0000 32907.7048 -160331.8764 285.3927 -193239.5812 -160240.2472 285.5463 -183.9381 -148.1019 554798.5290 -22.2767 -22.6954 PRESSURE: 138080 115.102 -91.209 167.544 -151.76 -150.965 -123.786 259.249 -51.2338 -43.9968 GPRESSURE: 138080 122.016 -121.769 150.588 -213.827 -104.494 -78.9868 254.831 -186.793 9.07023 PRESSAVG: 138080 -128.555 -31.1393 102.291 -72.2476 55.4402 -51.5 217.911 1.78535 21.0306 GPRESSAVG: 138080 -120.972 -29.8012 96.2316 -74.7341 49.6858 -59.1204 223.497 -6.68804 19.7669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138080 CPU: 363.409, 0.00257578/step Wall: 363.409, 0.00257578/step, 0.000372057 hours remaining, 210.066406 MB of memory in use. ENERGY: 138080 560.8911 1696.3596 1748.0471 105.3968 -216607.1011 19222.4618 114.3943 0.0000 32859.4526 -160300.0978 284.9742 -193159.5504 -160207.6696 285.2272 -26.6198 8.8642 554674.3461 -17.3614 -17.1732 PRESSURE: 138120 81.5171 -11.7981 8.9179 -54.9524 28.0573 -106.839 -17.8266 -27.9737 115.687 GPRESSURE: 138120 105.332 -83.465 67.746 0.15134 52.3768 -31.0118 -107.296 -16.0244 174.509 PRESSAVG: 138120 107.704 35.7048 59.6213 -24.4792 -5.7065 19.3117 91.9709 98.2379 3.72556 GPRESSAVG: 138120 106.728 21.4986 63.6993 -15.3208 -7.98762 20.6557 80.6553 104.524 6.69408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138120 CPU: 363.512, 0.00257572/step Wall: 363.512, 0.00257572/step, 0.000343429 hours remaining, 210.066406 MB of memory in use. ENERGY: 138120 578.2222 1679.6187 1780.1174 90.5248 -216789.9388 19292.8802 109.8150 0.0000 32970.7183 -160288.0422 285.9392 -193258.7605 -160201.6972 285.3111 75.0871 110.7393 554242.8472 35.2410 35.1450 PRESSURE: 138160 -274.507 -75.0409 111.201 -24.8041 10.4354 -69.949 8.10601 -36.5613 -25.4053 GPRESSURE: 138160 -240.844 -164.867 83.9078 44.5869 58.5666 6.01685 0.85384 -66.3244 4.55806 PRESSAVG: 138160 -79.2798 -67.4215 72.2617 -61.3628 -3.42342 30.7033 0.585236 76.0139 63.9193 GPRESSAVG: 138160 -81.7255 -48.4755 59.917 -65.1181 3.10877 23.8899 2.43824 69.3857 61.0022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138160 CPU: 363.614, 0.00255276/step Wall: 363.614, 0.00255276/step, 0.000312004 hours remaining, 210.066406 MB of memory in use. ENERGY: 138160 549.3117 1684.8261 1775.7960 93.2181 -216473.9691 18970.5739 107.6472 0.0000 32987.9538 -160304.6423 286.0886 -193292.5961 -160214.0008 284.9451 -96.4923 -59.2398 554426.3667 -6.2613 -5.8715 PRESSURE: 138200 48.964 -58.6142 -57.9394 -46.9474 66.2977 85.2564 -237.976 157.604 138.546 GPRESSURE: 138200 112.118 -140.471 -130.936 5.7076 81.5224 70.0488 -257.034 164.926 169.869 PRESSAVG: 138200 36.8249 -60.8043 -0.489384 -25.4484 41.4752 -69.0207 -139.606 -15.7465 -41.3644 GPRESSAVG: 138200 35.1077 -56.8234 8.91894 -29.0505 38.6416 -60.2728 -137.307 -6.16789 -37.3116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138200 CPU: 363.717, 0.00256627/step Wall: 363.717, 0.00256627/step, 0.000285141 hours remaining, 210.066406 MB of memory in use. ENERGY: 138200 613.4209 1636.1211 1748.6228 92.1929 -216563.2053 19151.4707 108.7565 0.0000 32986.1963 -160226.4240 286.0734 -193212.6203 -160136.4959 284.9286 84.6027 121.1699 554295.6961 12.3119 12.1459 PRESSURE: 138240 -161.526 -135.621 -60.3714 -128.271 -57.1373 14.5953 -198.675 91.1863 414.202 GPRESSURE: 138240 -76.0138 -141.772 -16.4518 -73.7383 -16.2944 -14.1456 -196.04 17.8726 401.568 PRESSAVG: 138240 -142.285 -73.4288 -73.6709 -60.8362 109.837 1.71679 -240.702 77.3143 113.998 GPRESSAVG: 138240 -140.957 -79.4231 -74.0788 -62.5764 110.603 -4.94223 -237.667 61.9917 111.968 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138240 CPU: 363.819, 0.00256798/step Wall: 363.819, 0.00256798/step, 0.000256798 hours remaining, 210.066406 MB of memory in use. ENERGY: 138240 595.6433 1686.9294 1769.8801 101.2009 -216700.6332 19202.0469 119.0905 0.0000 32993.4354 -160232.4067 286.1362 -193225.8421 -160144.4607 285.8617 65.1796 103.0866 554844.0332 27.1833 27.2045 PRESSURE: 138280 6.31109 -28.8806 -3.21507 19.2851 -125.427 -6.02198 -23.9828 59.4549 -54.2228 GPRESSURE: 138280 56.415 -34.4318 -7.84867 57.5327 -79.2771 -20.3158 -6.04499 -10.4797 -44.1107 PRESSAVG: 138280 -156.113 -59.7291 48.5321 -32.9527 -51.4696 3.04677 -28.5662 85.2097 122.771 GPRESSAVG: 138280 -159.469 -64.668 48.6435 -28.3806 -49.6133 -1.99958 -35.0301 95.2441 124.107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138280 CPU: 363.922, 0.00255125/step Wall: 363.922, 0.00255125/step, 0.000226778 hours remaining, 210.066406 MB of memory in use. ENERGY: 138280 585.5828 1694.8561 1784.5298 89.0567 -216497.5077 19077.1265 116.1641 0.0000 32990.1780 -160160.0139 286.1079 -193150.1918 -160078.4194 285.8677 -57.7795 -22.3243 555554.3865 -28.2705 -28.3252 PRESSURE: 138320 8.47676 -95.7402 106.721 -115.985 84.0368 -83.7992 110.718 -79.4874 -139.9 GPRESSURE: 138320 65.8159 -126.035 74.5389 -110.917 83.1774 -59.8807 106.057 -100.353 -87.8477 PRESSAVG: 138320 72.0128 38.3155 44.4908 64.5375 -77.4523 28.4649 40.1192 64.9358 93.6479 GPRESSAVG: 138320 82.5567 43.8628 42.746 59.8567 -84.1798 40.365 40.3037 53.2079 91.2529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138320 CPU: 364.024, 0.00256887/step Wall: 364.024, 0.00256887/step, 0.000199801 hours remaining, 210.066406 MB of memory in use. ENERGY: 138320 573.3174 1719.8724 1765.4943 102.0920 -216334.7324 18997.2901 109.4770 0.0000 33045.9317 -160021.2574 286.5915 -193067.1891 -159917.1212 287.0242 -15.7955 20.3819 555017.5192 29.4028 29.8766 PRESSURE: 138360 41.2179 -106.804 -198.463 -137.415 -53.7835 161.892 -252.72 46.7173 -125.297 GPRESSURE: 138360 65.3942 -76.5817 -156.842 -88.0724 -3.27919 202.199 -223.202 -31.2843 -93.0594 PRESSAVG: 138360 41.2344 -52.9906 -57.4396 -78.2016 -69.3613 73.0887 -66.6097 16.933 81.0875 GPRESSAVG: 138360 35.9797 -52.0998 -57.7322 -73.2911 -67.0103 71.2582 -68.223 21.6505 84.1975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138360 CPU: 364.127, 0.00257956/step Wall: 364.127, 0.00257956/step, 0.00017197 hours remaining, 210.066406 MB of memory in use. ENERGY: 138360 582.4403 1683.3795 1779.1769 96.0129 -216241.9964 19033.0166 110.7003 0.0000 32953.5944 -160003.6754 285.7907 -192957.2698 -159914.0047 286.1473 -45.9544 -10.3148 555176.1274 17.6535 17.7223 PRESSURE: 138400 357.351 26.053 -158.824 -68.0682 142.978 -63.0707 -272.322 -198.428 203.207 GPRESSURE: 138400 359.041 110.046 -185.624 -10.6144 193.662 -120.417 -187.694 -254.893 246.54 PRESSAVG: 138400 -0.127896 -37.8022 7.30852 -91.9112 124.012 38.3859 -74.5831 -101.978 -127.142 GPRESSAVG: 138400 -3.96079 -43.4708 -1.71971 -94.1331 129.759 42.0122 -65.2991 -110.467 -128.418 TIMING: 138400 CPU: 364.23, 0.0025711/step Wall: 364.23, 0.0025711/step, 0.000142839 hours remaining, 210.066406 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: 138400 537.6878 1768.7128 1780.4683 86.8536 -216627.6093 19374.5852 109.8475 0.0000 32969.4608 -159999.9933 285.9283 -192969.4541 -159907.2357 285.7050 234.5124 266.4139 554730.0313 -1.0859 -0.8732 PRESSURE: 138440 211.691 -234.206 6.20418 -348.018 207.344 16.0836 -116.541 -6.52816 145.872 GPRESSURE: 138440 247.723 -207.531 -1.77963 -365.934 243.71 -27.1199 -115.905 -42.3558 181.756 PRESSAVG: 138440 126.368 24.0481 -37.1861 -89.0113 -17.1692 -37.6938 -160.498 -116.047 -57.0354 GPRESSAVG: 138440 126.792 22.7586 -28.5582 -82.3296 -15.4011 -30.2396 -153.175 -106.65 -59.3304 TIMING: 138440 CPU: 364.333, 0.00256532/step Wall: 364.333, 0.00256532/step, 0.000114014 hours remaining, 210.066406 MB of memory in use. ENERGY: 138440 545.9443 1702.5525 1786.8538 85.3993 -216467.2659 19188.7343 106.1832 0.0000 33099.9874 -159951.6111 287.0603 -193051.5985 -159854.9766 285.7812 188.3019 224.3963 555025.4088 17.3879 17.3535 PRESSURE: 138480 -171.675 101.246 -100.307 33.8113 182.253 -87.1136 -254.106 -42.1726 -288.561 GPRESSURE: 138480 -143.429 63.3589 -35.3281 13.2433 160.543 -63.3649 -319.404 -112.326 -191.007 PRESSAVG: 138480 -116.223 -13.7116 5.80079 -92.6272 151.005 -45.314 -124.429 -31.8355 -58.1109 GPRESSAVG: 138480 -117.174 -7.27458 14.9357 -99.7173 151.74 -56.3223 -150.46 -29.408 -58.0149 TIMING: 138480 CPU: 364.436, 0.0025779/step Wall: 364.436, 0.0025779/step, 8.593e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 138480 574.8154 1715.7506 1765.7253 84.6260 -216339.7880 19008.5662 109.4338 0.0000 33127.0633 -159953.8074 287.2951 -193080.8707 -159864.3827 286.0692 -92.6611 -57.9643 555901.4836 -7.7762 -7.8160 PRESSURE: 138520 130.011 23.7731 126.971 -0.0439802 -198.059 -17.7663 16.8622 93.2549 -235.536 GPRESSURE: 138520 125.993 43.97 179.295 60.5545 -129.465 49.7396 -77.8811 107.853 -203.842 PRESSAVG: 138520 4.19085 102.347 -36.1786 48.6027 55.6707 -26.7284 -189.638 54.1383 -17.3697 GPRESSAVG: 138520 9.68321 99.2349 -40.3071 54.8717 48.0199 -22.9921 -187.284 50.0979 -15.8224 TIMING: 138520 CPU: 364.539, 0.0025706/step Wall: 364.539, 0.00257059/step, 5.71243e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 138520 581.7484 1733.7413 1754.4407 94.6574 -216133.2927 18932.8841 114.1569 0.0000 32962.8040 -159958.8600 285.8705 -192921.6640 -159866.4214 286.6609 -101.1950 -69.1046 556419.6122 14.1640 13.9602 PRESSURE: 138560 -11.2534 54.204 91.7115 76.4038 -21.1477 107.578 84.9268 190.456 173.537 GPRESSURE: 138560 50.2268 39.4412 104.885 -40.6893 -29.2888 -27.4653 91.2241 227.736 200.175 PRESSAVG: 138560 -48.1937 -0.72534 55.0556 5.16416 -93.4464 -61.3973 6.39661 38.525 63.5157 GPRESSAVG: 138560 -55.2409 -1.12166 60.4253 -3.08137 -90.3585 -74.4142 2.60651 42.3946 65.5571 TIMING: 138560 CPU: 364.642, 0.00256685/step Wall: 364.642, 0.00256685/step, 2.85205e-05 hours remaining, 210.066406 MB of memory in use. ENERGY: 138560 570.8743 1745.7046 1796.2090 104.5071 -216298.7658 19028.7997 106.2898 0.0000 33053.6801 -159892.7012 286.6587 -192946.3813 -159803.5936 285.9760 47.0453 73.7042 555860.9197 -26.0415 -26.6808 PRESSURE: 138600 107.648 170.357 21.17 218.164 82.7254 102.095 -72.0663 161.154 -55.6062 GPRESSURE: 138600 106.4 205.369 38.8685 194.334 108.402 105.624 -44.0139 82.4742 13.9871 PRESSAVG: 138600 45.0202 128.89 21.7628 166.272 16.4213 -123.693 -21.0173 -55.0591 -5.74278 GPRESSAVG: 138600 46.1426 129.168 8.1867 173.737 18.3733 -114.483 -12.0643 -59.7937 -8.57373 TIMING: 138600 CPU: 364.744, 0.00257118/step Wall: 364.744, 0.00257118/step, 0 hours remaining, 210.066406 MB of memory in use. ENERGY: 138600 588.5461 1704.6140 1763.7180 106.7507 -216332.1767 19109.8558 107.0507 0.0000 33114.4597 -159837.1816 287.1858 -192951.6413 -159748.5184 287.2383 44.9225 76.2632 556102.3806 18.5662 18.6474 TCL: Setting parameter langevintemp to 290 TCL: Setting parameter langevinpistontemp to 290 TCL: Running for 600 steps PRESSURE: 138600 104.762 173.233 23.7839 221.04 76.7937 101.143 -69.4523 160.202 -57.3731 GPRESSURE: 138600 105.239 205.54 39.2548 194.505 107.792 105.979 -43.6274 82.8303 14.9977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 138600 588.5461 1704.6140 1763.7180 106.7507 -216332.1768 19109.8558 107.0507 0.0000 33113.4690 -159838.1724 287.1772 -192951.6414 -159748.5493 287.1772 41.3943 76.0097 556102.3806 41.3943 76.0097 PRESSURE: 138640 138.917 50.3001 197.053 124.297 6.50072 -197.826 121.224 -166.35 40.5781 GPRESSURE: 138640 175.251 102.74 252.217 81.8574 49.45 -51.8204 136.152 -223.667 67.6248 PRESSAVG: 138640 184.522 -35.5134 93.9496 17.4123 -111.008 -45.9469 -8.9902 -1.33811 -26.3246 GPRESSAVG: 138640 191.792 -37.0274 98.0433 18.3559 -111.052 -45.9185 0.664881 -2.63756 -33.1221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138640 CPU: 364.853, 0.00257034/step Wall: 364.853, 0.00257034/step, 0.000399831 hours remaining, 210.066406 MB of memory in use. ENERGY: 138640 571.9577 1733.4520 1780.2957 95.6340 -216406.6434 19198.7366 107.1628 0.0000 33097.0568 -159822.3478 287.0348 -192919.4046 -159736.0063 287.6847 61.9985 97.4421 555778.0240 15.7298 15.8725 PRESSURE: 138680 72.5977 -61.2198 16.0451 33.3223 -271.523 52.6338 -18.3858 19.767 -33.2764 GPRESSURE: 138680 91.5271 -4.50362 70.1412 36.8566 -237.529 28.115 -114.44 21.9918 24.5562 PRESSAVG: 138680 -17.5158 -34.2711 15.4185 60.6305 -38.118 -79.8743 -43.4091 -72.123 76.3614 GPRESSAVG: 138680 -21.672 -33.1629 15.2358 55.8803 -36.4714 -80.7433 -40.2906 -71.0852 78.552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138680 CPU: 364.955, 0.00255809/step Wall: 364.955, 0.00255809/step, 0.000369502 hours remaining, 210.066406 MB of memory in use. ENERGY: 138680 559.2996 1741.1597 1770.7716 86.3584 -215949.4336 18873.7873 109.9171 0.0000 33012.7826 -159795.3573 286.3040 -192808.1399 -159704.9329 285.8097 -77.4006 -40.4819 556325.4139 6.9092 6.8028 PRESSURE: 138720 -15.5839 -151.362 -25.0256 -143.342 54.6624 -94.5365 -26.4906 -144.536 -245.734 GPRESSURE: 138720 11.163 -122.99 -50.5959 -164.182 120.508 -92.5062 -58.6396 -176.941 -224.707 PRESSAVG: 138720 50.3529 -118.371 32.2541 -55.4481 -106.406 -17.9731 25.7362 -70.3751 13.8042 GPRESSAVG: 138720 48.2627 -113.468 27.4861 -49.9632 -109.094 -25.3673 15.6979 -65.6913 20.5195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138720 CPU: 365.058, 0.00256414/step Wall: 365.058, 0.00256414/step, 0.000341885 hours remaining, 210.066406 MB of memory in use. ENERGY: 138720 585.0594 1703.7193 1801.2922 97.2590 -216172.2079 18986.8000 110.2013 0.0000 33123.8784 -159763.9983 287.2675 -192887.8767 -159683.6483 286.0865 -68.8852 -31.0118 555686.9300 -14.0830 -13.4371 PRESSURE: 138760 -212.427 -46.9857 -139.875 -69.6275 -446.478 280.894 -154.405 227.374 -301.51 GPRESSURE: 138760 -195.893 -6.81745 -137.591 -79.9408 -413.952 317.592 -218.347 243.137 -254.8 PRESSAVG: 138760 108.916 -105.386 -3.70557 -134.84 -33.7655 29.4617 -8.54356 -23.1425 -49.9543 GPRESSAVG: 138760 114.33 -97.733 3.53704 -136.013 -35.8303 32.0271 -13.2457 -22.4774 -53.9062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138760 CPU: 365.16, 0.0025639/step Wall: 365.16, 0.0025639/step, 0.000313366 hours remaining, 210.066406 MB of memory in use. ENERGY: 138760 579.7478 1744.1228 1792.4616 99.7349 -215439.9003 18492.0464 112.6281 0.0000 32904.7042 -159714.4546 285.3667 -192619.1587 -159619.5154 286.3540 -320.1381 -288.2152 556767.8996 8.3988 8.1978 PRESSURE: 138800 -300.213 -176.145 -278.351 -168.548 -409.102 4.24472 -381.293 -37.3463 -430.513 GPRESSURE: 138800 -286.243 -121.834 -264.456 -255.268 -334.894 -25.7068 -320.53 -97.9966 -412.818 PRESSAVG: 138800 53.8062 -119.037 -125.896 -125.154 -88.2746 64.7712 -174.439 18.6026 20.9824 GPRESSAVG: 138800 53.2816 -131.11 -129.483 -126.195 -90.6405 70.0508 -165.855 16.6968 22.7886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138800 CPU: 365.263, 0.00257038/step Wall: 365.263, 0.00257038/step, 0.000285598 hours remaining, 210.066406 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: 138800 565.3703 1748.6803 1758.3500 97.9786 -215216.8977 18334.0155 104.5982 0.0000 32961.9560 -159645.9489 285.8632 -192607.9049 -159551.8610 286.8797 -379.9428 -344.6517 557100.8643 -4.4953 -4.8568 PRESSURE: 138840 245.179 -52.9289 -91.2846 -53.1694 -15.3612 -10.6166 -229.641 -63.0155 -135.842 GPRESSURE: 138840 238.764 -72.0372 -26.0477 -24.4356 48.8902 -8.71086 -293.108 -18.7697 -102.142 PRESSAVG: 138840 65.4792 -22.1722 -134.873 -18.9475 53.0789 -13.467 -265.436 -56.64 -107.496 GPRESSAVG: 138840 60.4941 -24.8465 -133.336 -18.4915 55.8399 -19.9828 -272.376 -55.0174 -105.443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138840 CPU: 365.367, 0.00258399/step Wall: 365.367, 0.00258399/step, 0.000258399 hours remaining, 210.066406 MB of memory in use. ENERGY: 138840 559.7040 1688.6306 1820.5971 101.0956 -215636.6405 18839.4214 106.8866 0.0000 33007.0683 -159513.2369 286.2544 -192520.3052 -159415.7139 287.1534 31.3254 61.8371 556069.4455 3.6874 3.6303 PRESSURE: 138880 -191.462 8.32717 6.95783 -27.247 -134.058 227.582 -71.8655 187.738 -179.047 GPRESSURE: 138880 -164.005 50.3944 65.9482 -102.086 -85.3937 245.575 -183.045 151.573 -143.972 PRESSAVG: 138880 -41.0528 -5.60363 55.5992 -18.7629 -92.7462 133.97 -40.7593 90.9978 127.336 GPRESSAVG: 138880 -42.7697 0.367768 57.3899 -20.6055 -92.6625 124.503 -41.0193 90.8402 128.574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138880 CPU: 365.47, 0.00257581/step Wall: 365.47, 0.00257582/step, 0.000228961 hours remaining, 210.066406 MB of memory in use. ENERGY: 138880 573.4945 1691.3314 1813.6491 90.4444 -215562.4007 18575.1679 107.5114 0.0000 33260.3080 -159450.4941 288.4506 -192710.8021 -159361.8414 287.9517 -168.1891 -131.1235 556178.8017 -2.1545 -2.2861 PRESSURE: 138920 343.923 -33.5506 43.4663 -133.862 -60.4082 -41.522 39.3486 -60.567 -201.484 GPRESSURE: 138920 401.981 -16.2691 95.6284 -67.8678 -15.1605 33.254 -12.0585 -51.7295 -215.596 PRESSAVG: 138920 69.177 -64.5826 -43.7034 -127.311 13.6133 20.5527 -92.4921 -5.57328 -77.3273 GPRESSAVG: 138920 70.3367 -66.9688 -38.4441 -135.827 14.3552 29.8288 -87.0456 -11.03 -80.3819 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138920 CPU: 365.572, 0.00256479/step Wall: 365.572, 0.00256479/step, 0.000199484 hours remaining, 210.066406 MB of memory in use. ENERGY: 138920 591.9907 1742.3488 1786.7389 104.6824 -215707.0775 18873.4807 114.1645 0.0000 32934.2387 -159559.4330 285.6228 -192493.6717 -159471.4016 287.1887 27.3436 57.0746 555034.1559 1.8210 1.4367 PRESSURE: 138960 14.6877 -44.6573 -80.9251 -185.476 266.993 120.688 -61.4457 112.451 -22.2313 GPRESSURE: 138960 44.8419 3.47199 -21.3471 -208.567 275.836 109.917 -70.6331 124.64 41.3655 PRESSAVG: 138960 38.7445 29.2973 -3.51467 -89.9825 -6.11529 105.068 22.2502 87.6833 -93.3429 GPRESSAVG: 138960 41.4463 33.6125 -4.13722 -87.0639 -3.31287 105.854 14.9109 104.89 -98.1365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138960 CPU: 365.676, 0.00259065/step Wall: 365.676, 0.00259065/step, 0.00017271 hours remaining, 210.066406 MB of memory in use. ENERGY: 138960 589.3807 1730.3026 1782.6286 92.6650 -215850.7858 19054.1930 110.3092 0.0000 32995.8194 -159495.4872 286.1569 -192491.3067 -159402.8969 286.8449 86.4833 120.6810 555760.9279 -20.2379 -20.0010 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139000 -34.8996 19.5665 -27.4138 -127.422 141.528 78.1879 4.80348 78.6636 -346.245 GPRESSURE: 139000 -6.2093 134.028 -108.618 -120.111 181.97 157.009 53.2387 38.8836 -312.151 PRESSAVG: 139000 -19.4085 30.9835 -29.8542 -114.825 137.272 -4.44536 5.57492 -7.05484 -133.437 GPRESSAVG: 139000 -24.6674 28.0903 -31.7357 -113.518 138.091 -4.02818 6.57078 -14.9206 -130.085 TIMING: 139000 CPU: 365.841, 0.00412826/step Wall: 365.841, 0.00412826/step, 0.000229348 hours remaining, 210.191406 MB of memory in use. ENERGY: 139000 570.5018 1744.5092 1797.1017 89.9338 -216057.8725 19018.3773 108.6077 0.0000 33193.5983 -159535.2427 287.8721 -192728.8410 -159443.7307 288.1347 -79.8724 -45.4634 555392.7091 -5.1911 -5.5539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 PRESSURE: 139040 -321.868 119.428 -71.8816 -21.4089 43.5443 -28.7522 -162.926 35.0563 -214.354 GPRESSURE: 139040 -302.653 148.986 -76.6451 -42.5285 103.787 27.3296 -150.017 102.106 -195.614 PRESSAVG: 139040 -3.30879 70.4968 -46.0188 -94.9591 100.922 50.9801 -86.3934 72.5555 -198.632 GPRESSAVG: 139040 -4.95285 76.6424 -38.9037 -93.3358 101.153 57.6028 -83.8539 62.3178 -196.452 TIMING: 139040 CPU: 365.946, 0.00262199/step Wall: 365.946, 0.00262199/step, 0.000116533 hours remaining, 210.191406 MB of memory in use. ENERGY: 139040 594.8751 1693.3758 1775.3497 94.5406 -215773.3691 18707.6893 110.3149 0.0000 33190.1169 -159607.1068 287.8419 -192797.2237 -159519.7935 286.4514 -164.2259 -131.4931 555689.6599 -33.6728 -33.4173 PRESSURE: 139080 -36.373 51.867 -95.9781 45.0506 -203.587 -154.867 -188.218 -38.9358 79.0871 GPRESSURE: 139080 26.5908 69.8518 -16.8673 93.7042 -125.865 -140.318 -189.945 -25.039 45.1154 PRESSAVG: 139080 -77.6448 67.2776 -78.0826 5.66896 40.2176 -74.6477 -176.274 29.0003 -4.49345 GPRESSAVG: 139080 -70.3695 65.5204 -91.3761 4.63411 38.2234 -75.596 -176.931 33.2612 -8.51229 TIMING: 139080 CPU: 366.048, 0.00256504/step Wall: 366.048, 0.00256504/step, 8.55014e-05 hours remaining, 210.191406 MB of memory in use. ENERGY: 139080 597.6114 1735.2212 1767.7920 98.2289 -215645.8055 18794.8242 117.2156 0.0000 32968.1574 -159566.7547 285.9170 -192534.9121 -159481.6677 287.0455 -53.6244 -18.0530 555461.3355 -13.9735 -13.5528 PRESSURE: 139120 -23.7322 52.2291 106.25 201.361 -144.252 -34.6563 85.2802 13.4964 205.669 GPRESSURE: 139120 11.9697 51.2826 198.329 208.986 -50.842 -98.4857 32.5666 11.9965 176.506 PRESSAVG: 139120 3.46936 57.8749 38.8299 134.236 -9.73743 -35.4748 -6.74309 46.8944 9.98813 GPRESSAVG: 139120 -0.278284 49.4449 43.7738 137.174 -7.63786 -37.0745 -15.305 38.3598 10.9941 TIMING: 139120 CPU: 366.151, 0.00256641/step Wall: 366.151, 0.00256641/step, 5.70314e-05 hours remaining, 210.191406 MB of memory in use. ENERGY: 139120 559.0674 1728.9767 1779.4947 100.5652 -215771.7001 18864.8184 108.0513 0.0000 33067.5969 -159563.1294 286.7793 -192630.7263 -159473.5433 287.0114 12.5615 45.8777 556065.6417 1.2400 1.0260 PRESSURE: 139160 43.7734 -159.56 -87.6413 29.7239 30.4594 66.9911 -114.04 32.1534 204.484 GPRESSURE: 139160 100.383 -182.502 -60.1823 7.80282 112.089 53.327 -108.656 -12.9082 165.937 PRESSAVG: 139160 20.0145 7.10917 3.9066 184.307 -144.031 14.2907 -28.9102 15.8882 79.5316 GPRESSAVG: 139160 14.5359 6.11618 1.04204 185.347 -141.251 11.454 -20.2738 19.4632 82.8449 TIMING: 139160 CPU: 366.253, 0.00255776/step Wall: 366.253, 0.00255777/step, 2.84196e-05 hours remaining, 210.191406 MB of memory in use. ENERGY: 139160 559.8361 1698.7873 1797.7382 99.5968 -215862.3030 18985.6754 110.5035 0.0000 33102.2396 -159507.9262 287.0798 -192610.1658 -159415.8926 286.8374 92.9056 126.1364 555625.6807 -14.8282 -14.6233 PRESSURE: 139200 91.6967 -73.8488 -215.732 134.953 58.7517 45.2243 -192.022 13.014 100.498 GPRESSURE: 139200 116.424 -147.614 -136.961 192.117 95.8858 97.0773 -162.238 -65.6525 138.116 PRESSAVG: 139200 91.6818 -117.465 -35.4886 81.6564 -87.5732 11.8178 -32.3789 -23.7698 27.697 GPRESSAVG: 139200 95.082 -119.203 -24.7139 80.9451 -93.0503 8.99436 -32.1269 -14.5038 29.5734 TIMING: 139200 CPU: 366.355, 0.00254304/step Wall: 366.355, 0.00254304/step, 0 hours remaining, 210.191406 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: 139200 606.2248 1661.0380 1796.0314 99.9292 -215913.1440 19010.3988 109.9846 0.0000 33198.1584 -159431.3789 287.9116 -192629.5373 -159338.6277 287.2897 83.6488 116.8085 556002.9751 10.6019 10.5350 TCL: Setting parameter langevintemp to 291 TCL: Setting parameter langevinpistontemp to 291 TCL: Running for 600 steps PRESSURE: 139200 94.267 -72.9614 -217.627 135.841 53.7945 43.8829 -193.917 11.6728 100.048 GPRESSURE: 139200 116.549 -147.884 -136.757 191.848 96.1161 96.7215 -162.033 -66.0081 138.305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 139200 606.2248 1661.0380 1796.0314 99.9292 -215913.1435 19010.3988 109.9846 0.0000 33197.1755 -159432.3613 287.9031 -192629.5367 -159343.9749 287.9031 82.7033 116.9901 556002.9751 82.7033 116.9901 PRESSURE: 139240 -27.2512 82.2554 -77.3374 251.07 102.506 156.289 18.5171 119.585 -36.0143 GPRESSURE: 139240 -44.4212 77.4343 -6.45336 279.82 120.189 157.129 24.7715 195.908 63.8568 PRESSAVG: 139240 27.7084 -109.642 -33.9678 91.456 3.07355 68.7011 25.291 35.3936 -39.3138 GPRESSAVG: 139240 25.9049 -97.5728 -42.9956 90.7874 0.711652 57.4203 24.5119 39.4099 -35.6462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139240 CPU: 366.464, 0.00256612/step Wall: 366.464, 0.00256611/step, 0.000399173 hours remaining, 210.191406 MB of memory in use. ENERGY: 139240 566.4409 1722.4420 1758.5971 89.0970 -215765.2501 18938.7019 105.0523 0.0000 33137.8273 -159447.0917 287.3884 -192584.9190 -159356.0100 286.4069 13.0802 46.5416 555895.4950 -2.8440 -3.0099 PRESSURE: 139280 -212.725 -20.8655 -43.063 47.4622 120.508 -139.472 56.3133 -152.948 51.5558 GPRESSURE: 139280 -205.313 -79.4937 -19.1698 130.857 169.033 -124.817 13.2309 -126.575 96.579 PRESSAVG: 139280 -206.172 6.08558 -43.8919 114.78 4.53269 -21.0034 59.5439 -44.2117 50.006 GPRESSAVG: 139280 -203.859 4.67753 -45.127 107.82 13.2503 -8.7366 60.2402 -43.8325 38.9475 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139280 CPU: 366.566, 0.00257396/step Wall: 366.566, 0.00257396/step, 0.000371794 hours remaining, 210.191406 MB of memory in use. ENERGY: 139280 563.1194 1732.1888 1781.7693 97.5201 -215505.4916 18652.1607 109.8301 0.0000 33160.9489 -159407.9544 287.5889 -192568.9033 -159318.7155 287.2411 -13.5537 20.0999 555192.3029 -50.5445 -50.5537 PRESSURE: 139320 -24.2574 58.0853 -85.9461 -30.4727 80.3814 -47.286 -63.1138 17.1671 267.806 GPRESSURE: 139320 40.2547 -21.9596 -87.4144 -49.0227 82.42 -22.4548 -91.6032 -40.6028 303.356 PRESSAVG: 139320 -170.021 18.8163 20.8975 11.3943 31.0074 48.1704 98.4838 64.6898 133.135 GPRESSAVG: 139320 -174.727 14.945 18.5753 23.3585 24.564 45.5901 94.0598 64.6477 143.699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139320 CPU: 366.669, 0.00257378/step Wall: 366.669, 0.00257378/step, 0.00034317 hours remaining, 210.191406 MB of memory in use. ENERGY: 139320 615.7952 1775.8473 1765.1273 101.7165 -215946.3681 19036.0406 112.6483 0.0000 33165.0338 -159374.1591 287.6244 -192539.1930 -159288.8629 287.1786 107.9767 142.0102 555600.3852 -1.9595 -2.1549 PRESSURE: 139360 -197.239 -4.2237 -106.324 -96.6459 -127.657 27.4194 -243.424 170.347 -39.7299 GPRESSURE: 139360 -181.103 -26.5112 -151.811 -73.2957 -41.2968 56.531 -177.331 228.603 -47.2769 PRESSAVG: 139360 -19.0412 45.843 -73.0781 -57.6366 -23.247 97.9226 -146.665 209.889 61.3248 GPRESSAVG: 139360 -12.7885 43.1819 -68.4407 -61.7087 -27.7203 105.426 -148.398 203.196 60.3106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139360 CPU: 366.772, 0.00256025/step Wall: 366.772, 0.00256025/step, 0.000312919 hours remaining, 210.191406 MB of memory in use. ENERGY: 139360 583.9246 1744.0382 1759.4233 99.4711 -215438.6394 18594.5253 104.4185 0.0000 33201.5089 -159351.3295 287.9407 -192552.8384 -159258.2605 287.7924 -121.5419 -89.8921 556617.6224 6.3455 6.6006 PRESSURE: 139400 -158.826 -46.8833 -20.9865 -80.3244 -22.53 90.4011 -144.165 268.295 165.146 GPRESSURE: 139400 -89.9457 -19.1715 -30.1338 -57.3182 12.509 27.5525 -147.242 203.557 160.687 PRESSAVG: 139400 -26.1866 10.3936 12.5045 -49.1539 -46.47 -28.8865 -128.146 134.308 6.14928 GPRESSAVG: 139400 -23.0316 9.73434 8.91702 -42.2262 -41.3519 -33.5981 -125.72 136.618 -0.586984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139400 CPU: 366.875, 0.00257044/step Wall: 366.875, 0.00257044/step, 0.000285604 hours remaining, 210.191406 MB of memory in use. ENERGY: 139400 580.8591 1682.9665 1789.0115 94.9178 -215670.7094 18957.0031 107.4396 0.0000 33143.3564 -159315.1555 287.4364 -192458.5119 -159228.8928 287.8658 -5.4033 27.7503 556701.7405 -22.1691 -21.6568 PRESSURE: 139440 -289.697 -202.662 0.0432108 -195.115 -122.886 -36.4287 45.6502 82.1376 52.7147 GPRESSURE: 139440 -264.298 -178.155 49.6149 -165.669 -89.3894 -61.7459 17.5569 156.986 92.2829 PRESSAVG: 139440 -9.87197 -90.9349 -50.2872 -105.344 -139.222 -54.2282 -86.4445 107.183 116.947 GPRESSAVG: 139440 -17.9966 -89.915 -50.5373 -104.428 -134.98 -50.6852 -81.2259 103.495 120.102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139440 CPU: 366.977, 0.00255986/step Wall: 366.977, 0.00255986/step, 0.000255986 hours remaining, 210.191406 MB of memory in use. ENERGY: 139440 580.2815 1691.1263 1770.5880 96.2998 -215146.5349 18578.9586 97.0168 0.0000 33026.1163 -159306.1477 286.4196 -192332.2640 -159214.7124 287.1048 -119.9562 -87.1350 557723.7932 -10.7154 -10.9582 PRESSURE: 139480 55.204 28.0626 -125.727 83.9572 -304.068 44.8703 19.4413 89.6598 -292.666 GPRESSURE: 139480 43.8897 73.7076 -105.907 71.2085 -253.502 72.7955 30.9868 182.308 -231.055 PRESSAVG: 139480 -20.741 -85.8585 23.6624 -53.5905 -127.449 -6.78097 128.393 77.0317 78.8153 GPRESSAVG: 139480 -17.1147 -83.351 26.0994 -66.6298 -130.389 -14.3476 130.042 86.3645 78.7366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139480 CPU: 367.079, 0.00255472/step Wall: 367.079, 0.00255472/step, 0.000227086 hours remaining, 210.191406 MB of memory in use. ENERGY: 139480 568.1426 1726.1474 1790.2365 98.2128 -215652.4680 18769.2877 99.2273 0.0000 33250.1299 -159351.0838 288.3624 -192601.2137 -159258.8812 287.3331 -180.5101 -146.8890 556809.4368 -23.1250 -22.9224 PRESSURE: 139520 131.907 26.3579 142.658 97.6436 54.0079 39.2562 266.303 -27.976 -47.9923 GPRESSURE: 139520 178.213 114.333 82.9049 59.5358 52.2923 112.58 224.037 -20.9053 18.9644 PRESSAVG: 139520 87.6454 63.5307 -72.2437 130.812 -34.5309 70.0699 80.4764 51.0126 -48.4561 GPRESSAVG: 139520 82.6352 65.872 -70.9919 136.323 -32.6637 69.6926 70.7236 41.4349 -43.7079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139520 CPU: 367.181, 0.00254896/step Wall: 367.181, 0.00254896/step, 0.000198253 hours remaining, 210.191406 MB of memory in use. ENERGY: 139520 566.0859 1723.1592 1795.3592 88.3064 -215412.3668 18793.1205 103.8167 0.0000 32935.2684 -159407.2505 285.6317 -192342.5189 -159315.9003 287.5588 45.9742 83.1565 555726.2566 1.5528 2.0879 PRESSURE: 139560 143.111 38.8376 -77.2818 81.1907 -228.392 10.9331 -16.0376 -88.3085 106.335 GPRESSURE: 139560 230.939 -24.2676 -64.0246 110.373 -199.385 1.65328 22.9958 -122.017 92.2399 PRESSAVG: 139560 16.2919 7.30678 81.8935 71.6824 -37.4888 33.5958 169.546 -52.2106 21.767 GPRESSAVG: 139560 22.1754 2.05494 84.9094 69.056 -37.5527 39.7527 184.056 -47.8332 15.6214 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139560 CPU: 367.283, 0.00255741/step Wall: 367.283, 0.00255742/step, 0.000170494 hours remaining, 210.191406 MB of memory in use. ENERGY: 139560 569.3095 1710.1747 1772.4787 103.4829 -215619.3382 18803.1303 110.7394 0.0000 33146.3831 -159403.6396 287.4626 -192550.0227 -159315.2599 287.1928 7.0180 41.2644 556229.6603 0.1900 0.0813 PRESSURE: 139600 -188.985 -59.5422 -7.98355 -55.1419 -155.891 42.8934 -36.9149 -85.0227 -310.846 GPRESSURE: 139600 -155.303 -18.2725 -6.62538 16.2817 -151.169 94.4948 -22.8725 -124.043 -231.841 PRESSAVG: 139600 102.399 21.8347 -76.5682 59.1904 9.58962 80.5434 -65.9356 -30.4026 -42.2997 GPRESSAVG: 139600 98.0195 24.9104 -78.6326 53.5712 10.631 78.4847 -85.0924 -29.1658 -40.3577 TIMING: 139600 CPU: 367.386, 0.00256448/step Wall: 367.386, 0.00256448/step, 0.000142471 hours remaining, 210.191406 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: 139600 563.9005 1671.0762 1757.2516 92.1713 -215525.6648 18701.7105 109.0326 0.0000 33269.6828 -159360.8391 288.5319 -192630.5220 -159269.3110 287.2257 -218.5737 -179.4376 557229.9655 23.2297 22.7643 PRESSURE: 139640 248.036 120.299 171.364 10.495 -96.2355 309.133 142.9 230.914 1.22965 GPRESSURE: 139640 304.018 183.565 192.875 -83.5226 -69.3308 327.056 89.7697 159.884 2.59524 PRESSAVG: 139640 -37.2092 41.1205 -39.326 -18.7281 -96.0882 -21.305 -63.178 -130.367 99.5516 GPRESSAVG: 139640 -36.0607 54.1086 -35.0423 -22.5174 -96.1063 -17.6335 -62.2667 -131.362 96.5075 TIMING: 139640 CPU: 367.489, 0.0025634/step Wall: 367.489, 0.00256339/step, 0.000113929 hours remaining, 210.191406 MB of memory in use. ENERGY: 139640 557.8766 1707.2390 1775.4004 96.5558 -215723.9703 18914.2450 108.6050 0.0000 33251.3950 -159312.6535 288.3733 -192564.0485 -159213.2537 287.8809 51.0100 79.0940 557250.2322 -11.2486 -11.8865 PRESSURE: 139680 -65.0174 149.603 55.201 -35.8883 -13.7234 -37.0829 -12.5118 -58.3219 -227.928 GPRESSURE: 139680 -37.9498 72.7333 42.2424 42.7812 42.1141 47.932 34.9771 -51.3235 -211.114 PRESSAVG: 139680 96.2336 143.156 153.004 12.4306 -13.2373 137.622 92.9636 93.7801 -48.7252 GPRESSAVG: 139680 94.8842 131.877 149.441 18.5963 -12.7851 126.021 94.3383 94.8107 -48.5041 TIMING: 139680 CPU: 367.591, 0.00254887/step Wall: 367.591, 0.00254887/step, 8.49625e-05 hours remaining, 210.191406 MB of memory in use. ENERGY: 139680 576.6862 1679.7923 1785.7691 88.4636 -215636.2809 18828.6207 111.3447 0.0000 33289.4041 -159276.2002 288.7030 -192565.6043 -159188.8289 288.5638 -102.2231 -68.9833 557820.2796 11.4237 11.1984 PRESSURE: 139720 155.112 53.8458 66.0222 -135.056 75.0823 -81.5704 73.6117 -104.733 39.432 GPRESSURE: 139720 162.491 25.1981 65.7401 -90.7187 105.671 -141.908 94.2265 -75.6909 100.504 PRESSAVG: 139720 213.833 128.563 51.9837 -77.0499 -55.1031 -6.15673 7.1355 -28.6523 -22.1499 GPRESSAVG: 139720 215.927 127.015 52.9325 -74.9624 -55.2438 1.75253 13.4178 -28.8819 -24.4108 TIMING: 139720 CPU: 367.693, 0.00255805/step Wall: 367.693, 0.00255804/step, 5.68454e-05 hours remaining, 210.191406 MB of memory in use. ENERGY: 139720 590.8118 1683.5781 1793.2769 108.2898 -215856.8437 19119.0752 102.3625 0.0000 33218.1337 -159241.3157 288.0849 -192459.4494 -159151.4778 287.9260 89.8756 122.8888 556997.7269 45.5267 45.4242 PRESSURE: 139760 -365.81 -62.4856 -19.9639 -197.035 -227.636 46.8525 18.1719 21.9824 -99.529 GPRESSURE: 139760 -313.557 9.09274 -72.0481 -188.351 -162.895 14.1434 -17.9719 29.9971 -121.522 PRESSAVG: 139760 -110.058 54.0543 28.992 -113.905 37.7593 -18.5446 75.1239 -38.0881 68.5511 GPRESSAVG: 139760 -106.463 53.0255 14.9759 -116.511 32.8728 -21.3818 84.9861 -42.8518 69.6276 TIMING: 139760 CPU: 367.796, 0.00256717/step Wall: 367.796, 0.00256718/step, 2.85242e-05 hours remaining, 210.191406 MB of memory in use. ENERGY: 139760 579.8418 1697.0366 1774.2533 102.7564 -215157.2782 18603.4731 104.1908 0.0000 33026.4738 -159269.2524 286.4227 -192295.7262 -159177.5866 287.5515 -230.9917 -199.3245 558709.9510 -1.2491 -1.3210 PRESSURE: 139800 -334.128 105.013 -137.58 39.5836 -222.287 65.7965 -2.72832 33.2936 -169.479 GPRESSURE: 139800 -228.91 66.7818 -227.329 20.926 -202.676 65.2295 16.255 -70.3068 -193.406 PRESSAVG: 139800 -75.6286 54.5928 -17.306 -35.0186 -38.9891 78.3516 63.3731 55.4697 37.9761 GPRESSAVG: 139800 -77.9346 60.1919 -11.6244 -38.6105 -37.2641 77.6248 55.0045 55.6449 39.2052 TIMING: 139800 CPU: 367.898, 0.00256112/step Wall: 367.898, 0.00256112/step, 0 hours remaining, 210.191406 MB of memory in use. ENERGY: 139800 609.5643 1666.1724 1767.7226 95.8161 -215192.5377 18575.0027 108.2590 0.0000 33167.7025 -159202.2981 287.6475 -192370.0006 -159110.8571 288.2581 -241.9645 -208.3307 558492.7969 -25.5472 -25.3312 TCL: Setting parameter langevintemp to 292 TCL: Setting parameter langevinpistontemp to 292 TCL: Running for 600 steps PRESSURE: 139800 -331.875 106.832 -136.646 41.4026 -218.641 66.8497 -1.79464 34.3468 -172.832 GPRESSURE: 139800 -228.141 67.1015 -227.655 21.2457 -202.837 65.7996 15.9288 -69.7367 -193.748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 139800 609.5643 1666.1724 1767.7226 95.8161 -215192.5381 18575.0028 108.2590 0.0000 33166.6998 -159203.3011 287.6388 -192370.0009 -159114.3856 287.6388 -241.1158 -208.2419 558492.7969 -241.1158 -208.2419 PRESSURE: 139840 -128.521 -126.005 156.929 -126.477 53.1785 35.8373 286.404 40.5415 384.836 GPRESSURE: 139840 -51.2521 -57.7176 91.5174 -171.786 -10.6798 78.1672 336.94 -77.3791 458.914 PRESSAVG: 139840 -69.2073 -2.03876 33.5687 -35.5646 -62.5501 -0.3243 160.25 -17.7915 123.608 GPRESSAVG: 139840 -71.3805 -17.3062 41.5523 -23.2681 -62.2873 1.23052 164.913 -17.0277 124.258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139840 CPU: 368.007, 0.00257461/step Wall: 368.007, 0.00257461/step, 0.000400495 hours remaining, 210.191406 MB of memory in use. ENERGY: 139840 554.5867 1752.0990 1787.6377 88.4420 -215791.9938 19141.1753 114.2660 0.0000 33202.7949 -159150.9924 287.9519 -192353.7872 -159068.5124 288.0524 103.1646 132.3273 556902.7059 -2.7165 -3.1368 PRESSURE: 139880 -218.823 133.028 -75.0833 123.253 -98.7302 58.2942 -17.6057 104.803 182.773 GPRESSURE: 139880 -170.058 90.094 -61.9714 109.771 -60.4346 111.919 -51.3579 90.022 192.187 PRESSAVG: 139880 -51.6919 5.28399 -74.7939 8.74882 -10.3943 -35.0222 30.839 1.68584 161.759 GPRESSAVG: 139880 -52.7243 12.0219 -78.9503 -4.14477 -9.80955 -33.3894 31.2925 2.80097 163.969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139880 CPU: 368.109, 0.00256264/step Wall: 368.109, 0.00256264/step, 0.000370159 hours remaining, 210.191406 MB of memory in use. ENERGY: 139880 565.3659 1726.3247 1776.5507 116.9151 -215612.0402 18973.8047 114.1864 0.0000 33191.1765 -159147.7161 287.8511 -192338.8926 -159060.4672 288.0433 -44.9267 -12.7683 557164.4050 33.2243 33.8118 PRESSURE: 139920 -384.653 -157.964 -228.433 -184.288 -46.138 9.24437 -253.862 63.0791 -40.6593 GPRESSURE: 139920 -375.803 -118.843 -170.6 -107.643 -63.6728 7.24646 -231.058 112.067 76.1641 PRESSAVG: 139920 -87.148 38.7281 -77.9015 21.358 -61.2628 11.4542 -77.3248 57.9691 138.006 GPRESSAVG: 139920 -83.7108 42.3343 -66.145 29.2462 -63.9653 9.4057 -87.3159 51.7895 137.487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139920 CPU: 368.212, 0.00257797/step Wall: 368.212, 0.00257797/step, 0.000343729 hours remaining, 210.191406 MB of memory in use. ENERGY: 139920 566.7886 1672.2174 1799.6069 107.3692 -215265.6110 18697.1131 107.3297 0.0000 33134.8344 -159180.3517 287.3625 -192315.1861 -159098.1276 288.2502 -157.1500 -121.1041 557615.6532 -3.4681 -3.3962 PRESSURE: 139960 85.0955 46.0348 -0.741673 4.38776 218.668 -132.605 -11.9016 -81.2124 45.7232 GPRESSURE: 139960 102.93 53.5396 13.4071 -45.9802 300.752 -101.562 -74.8483 -69.9002 47.0051 PRESSAVG: 139960 -109.876 -7.64327 -133.917 -42.9988 92.6806 -14.5421 -151.207 37.8587 -59.1751 GPRESSAVG: 139960 -115.926 -16.4172 -150.088 -34.4044 95.19 -19.2117 -142.576 47.8646 -57.1146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139960 CPU: 368.314, 0.00254684/step Wall: 368.314, 0.00254684/step, 0.00031128 hours remaining, 210.191406 MB of memory in use. ENERGY: 139960 581.5353 1679.1584 1794.6945 90.9174 -215797.5205 19132.6453 99.7564 0.0000 33300.5337 -159118.2795 288.7995 -192418.8133 -159026.8397 288.2449 116.4954 150.2288 556641.8956 -25.4567 -25.9504 WRITING COORDINATES TO DCD FILE Annealing.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 -14.0053 81.0569 -22.2887 65.3453 68.1745 -9.50791 7.4394 29.7436 39.9646 GPRESSURE: 140000 -8.86284 136.777 33.2987 -4.58238 91.801 -32.0247 10.6441 33.7834 113.51 PRESSAVG: 140000 42.8118 3.30024 -27.326 -25.4567 56.872 -134.065 -25.8646 -91.3146 30.066 GPRESSAVG: 140000 47.65 14.3208 -15.9334 -38.0043 56.4767 -128.46 -30.1305 -99.9776 26.1008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140000 CPU: 368.484, 0.00423795/step Wall: 368.484, 0.00423794/step, 0.000470883 hours remaining, 210.191406 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: 140000 567.7787 1726.3984 1793.9362 94.5797 -215300.4674 18705.2168 103.6184 0.0000 33236.9238 -159072.0155 288.2478 -192308.9393 -158986.2768 288.5077 31.3779 65.4827 557606.4043 43.2499 43.4091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 PRESSURE: 140040 -108.127 88.6601 83.998 -30.9277 25.6159 -116.496 104.429 -82.1818 -77.3348 GPRESSURE: 140040 -100.612 71.2103 120.114 0.0604521 71.3724 -194.811 66.7373 -18.2419 -32.4157 PRESSAVG: 140040 56.66 48.1038 -68.3345 -1.72445 -19.3382 -9.10826 -43.6115 34.8842 -80.6833 GPRESSAVG: 140040 52.799 45.2762 -71.4328 -3.23473 -17.3444 -4.04535 -35.659 30.5702 -78.2668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140040 CPU: 368.588, 0.00260816/step Wall: 368.588, 0.00260817/step, 0.000260817 hours remaining, 210.191406 MB of memory in use. ENERGY: 140040 555.2290 1692.5714 1789.9617 107.4042 -214971.5505 18498.6040 98.8419 0.0000 33195.2112 -159033.7270 287.8861 -192228.9382 -158946.6020 287.4453 -53.2821 -20.5519 556847.6935 -14.4539 -14.2707 LDB: ============= START OF LOAD BALANCING ============== 372.16 LDB: ============== END OF LOAD BALANCING =============== 372.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 372.162 PRESSURE: 140080 332.644 148.283 6.76737 -48.5262 -104.733 -79.7197 -0.670827 -102.662 136.413 GPRESSURE: 140080 343.367 180.852 46.6026 -104.281 -38.9023 -57.5855 66.1501 -139.174 171.653 PRESSAVG: 140080 79.6893 93.0157 37.4938 -78.4025 -22.572 -24.9873 44.9748 -18.9411 -78.6985 GPRESSAVG: 140080 78.732 87.9462 39.2547 -69.8441 -23.2999 -15.758 40.1998 -14.6093 -76.1993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140080 CPU: 368.693, 0.0026284/step Wall: 368.693, 0.0026284/step, 0.000233636 hours remaining, 210.128906 MB of memory in use. ENERGY: 140080 593.2912 1703.1731 1764.5010 90.3451 -215631.6168 19006.2098 97.6548 0.0000 33434.2732 -158942.1686 289.9594 -192376.4418 -158856.6664 288.1799 121.4415 158.7060 555741.0925 -7.1937 -6.9224 PRESSURE: 140120 104.471 196.665 49.7289 17.8308 -123.048 -32.7983 32.9514 -92.4086 76.6299 GPRESSURE: 140120 124.164 166.34 72.9194 57.873 -94.2579 -38.5149 -11.0393 -160.646 136.073 PRESSAVG: 140120 31.002 99.5956 15.1716 -95.5739 -42.3336 -14.5402 -2.45802 -62.5047 -19.1356 GPRESSAVG: 140120 40.9124 113.858 8.0038 -107.161 -45.063 -31.2707 4.08793 -58.682 -26.3489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140120 CPU: 368.796, 0.00256857/step Wall: 368.796, 0.00256857/step, 0.000199777 hours remaining, 210.128906 MB of memory in use. ENERGY: 140120 559.2971 1699.6442 1759.0884 93.0479 -215150.9090 18741.2965 102.8807 0.0000 33227.5996 -158968.0547 288.1670 -192195.6543 -158877.4557 288.4573 19.3510 55.3264 556395.2938 -10.1557 -10.1665 PRESSURE: 140160 -77.6064 -19.5639 11.56 -171.933 -186.271 -200.838 5.52938 -182.15 -77.8852 GPRESSURE: 140160 -13.346 -21.7408 20.7459 -179.187 -182.653 -234.894 -61.8568 -225.785 -52.1268 PRESSAVG: 140160 22.6933 111.115 8.37527 -62.584 -185.751 -155.831 -5.83954 -177.85 78.6116 GPRESSAVG: 140160 16.7723 96.9601 14.0061 -54.1033 -183.073 -153.961 -6.50185 -177.049 82.1598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140160 CPU: 368.899, 0.00256978/step Wall: 368.899, 0.00256978/step, 0.000171318 hours remaining, 210.128906 MB of memory in use. ENERGY: 140160 555.7617 1760.5431 1787.9404 101.3804 -215097.1199 18542.4285 113.7598 0.0000 33226.6336 -159008.6725 288.1586 -192235.3061 -158915.3656 288.5403 -113.9209 -82.7087 556452.9854 -28.1487 -28.0468 LDB: ============= START OF LOAD BALANCING ============== 372.42 LDB: Largest compute 5788 load 0.018082 is 15.1% of average load 0.119654 LDB: Average compute 0.001340 is 1.1% of average load 0.119654 LDB: TIME 372.424 LOAD: AVG 0.119654 MAX 0.167704 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 372.424 LOAD: AVG 0.119654 MAX 0.167704 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 372.424 LOAD: AVG 0.119654 MAX 0.167704 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 372.426 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 372.431 PRESSURE: 140200 195.532 50.9462 45.5292 21.0807 -175.541 -123.696 88.7767 -64.0514 -39.3388 GPRESSURE: 140200 192.04 80.2256 142.322 62.2937 -94.4274 -179.119 134.7 -67.1207 -18.3457 PRESSAVG: 140200 98.5921 -103.94 35.2284 -188.761 -143.668 -178.142 65.5886 -136.923 -40.0776 GPRESSAVG: 140200 96.5804 -99.339 30.3845 -191.154 -145.085 -169.775 56.518 -146.719 -36.6627 TIMING: 140200 CPU: 369.014, 0.00287885/step Wall: 369.014, 0.00287885/step, 0.000159936 hours remaining, 207.152344 MB of memory in use. ENERGY: 140200 580.0687 1707.8539 1766.6644 89.3600 -215196.8420 18759.5467 119.3224 0.0000 33230.4716 -158943.5542 288.1919 -192174.0259 -158854.1379 288.5638 -6.4494 26.4221 555855.6992 -28.3846 -28.3891 PRESSURE: 140240 -298.847 -101.715 -90.7922 -100.036 -132.707 16.8588 55.2331 70.3266 -149.322 GPRESSURE: 140240 -198.531 -186.487 -174.796 -10.5746 -126.537 26.3826 134.578 55.4561 -152.723 PRESSAVG: 140240 15.0212 -115.672 43.7708 -122.626 -29.196 -21.21 136.356 42.8706 22.9676 GPRESSAVG: 140240 18.8497 -109.474 41.6545 -125.205 -26.7696 -24.1503 139.165 41.891 17.5304 TIMING: 140240 CPU: 369.116, 0.00256551/step Wall: 369.116, 0.00256551/step, 0.000114023 hours remaining, 207.351562 MB of memory in use. ENERGY: 140240 579.5155 1680.6113 1779.4160 103.1986 -214988.5270 18540.7958 116.3384 0.0000 33350.8690 -158837.7824 289.2360 -192188.6514 -158745.7218 288.3209 -193.6252 -159.2636 556793.1871 2.9309 3.2035 PRESSURE: 140280 -109.419 42.5107 124.551 48.9193 9.41683 66.8467 205.295 90.4823 195.762 GPRESSURE: 140280 -59.2911 85.7845 130.414 30.9524 19.1619 88.3622 220.891 -19.6586 234.144 PRESSAVG: 140280 7.80464 -41.3996 -8.57622 -35.9187 69.6062 52.3333 116.894 82.3197 -37.694 GPRESSAVG: 140280 5.46156 -41.8043 -2.33099 -39.4371 71.813 42.2762 117.619 93.0718 -38.4374 TIMING: 140280 CPU: 369.219, 0.0025748/step Wall: 369.219, 0.0025748/step, 8.58266e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 140280 567.4648 1721.1340 1810.8364 113.7480 -215183.4746 18785.3417 115.3392 0.0000 33300.8072 -158768.8033 288.8019 -192069.6105 -158688.2077 288.2531 31.9200 64.6716 557042.9774 13.2390 12.9457 PRESSURE: 140320 -114.747 104.596 48.1221 67.3186 257.799 45.3018 59.2771 98.8583 66.9022 GPRESSURE: 140320 -110.209 100.468 140.91 57.686 297.65 -0.4523 -32.1862 81.0662 136.971 PRESSAVG: 140320 -144.409 37.6713 55.9544 13.6479 177.003 69.5648 89.6937 106.815 67.2097 GPRESSAVG: 140320 -142.625 28.6303 55.7312 18.6964 176.122 73.6965 91.6208 109.853 66.7 TIMING: 140320 CPU: 369.322, 0.00256652/step Wall: 369.322, 0.00256652/step, 5.70338e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 140320 578.8362 1750.0874 1790.4579 98.1242 -215282.1147 18911.3364 109.1697 0.0000 33364.3107 -158679.7922 289.3526 -192044.1029 -158593.9962 289.6371 69.9848 108.1372 557865.3399 33.2677 33.3989 PRESSURE: 140360 -14.135 -10.513 -48.5131 -107.773 218.296 -4.89669 -47.3184 10.5512 58.9185 GPRESSURE: 140360 -13.1802 27.9641 47.386 -149.426 293.595 -46.4243 6.16786 -28.8576 86.2576 PRESSAVG: 140360 -103.618 18.2838 -14.9022 -34.9204 29.3425 -36.0041 -8.29321 8.70106 79.4653 GPRESSAVG: 140360 -108.163 21.726 -16.637 -28.3724 26.8412 -44.8172 -6.4058 12.5311 86.1657 TIMING: 140360 CPU: 369.425, 0.00257487/step Wall: 369.425, 0.00257487/step, 2.86097e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 140360 585.9071 1754.1581 1757.5239 95.1747 -215524.3234 19044.2022 110.2966 0.0000 33495.9579 -158681.1028 290.4943 -192177.0608 -158586.2444 290.0723 87.6932 122.2243 557571.4055 1.7299 1.6146 PRESSURE: 140400 39.156 153.852 -95.2856 33.6589 17.2973 -17.4298 -95.9076 -52.6486 138.281 GPRESSURE: 140400 103.932 145.175 -115.816 35.0507 58.0794 73.0553 -65.5458 -147.96 141.245 PRESSAVG: 140400 -10.6267 129.053 13.6372 9.79452 -64.4195 20.2083 10.283 9.3207 40.9864 GPRESSAVG: 140400 -11.9443 130.725 20.4864 1.24243 -58.5043 28.9818 1.05535 -4.30446 37.3068 TIMING: 140400 CPU: 369.528, 0.00257323/step Wall: 369.528, 0.00257323/step, 0 hours remaining, 207.351562 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: 140400 561.3893 1736.9041 1780.7532 99.6830 -215587.2414 19055.6556 110.0000 0.0000 33516.5486 -158726.3077 290.6729 -192242.8563 -158633.1912 290.3170 64.9113 101.0853 557338.7561 -11.3532 -11.0473 TCL: Setting parameter langevintemp to 293 TCL: Setting parameter langevinpistontemp to 293 TCL: Running for 600 steps PRESSURE: 140400 40.9991 152.698 -94.1217 32.5049 15.1464 -17.3889 -94.744 -52.6078 135.488 GPRESSURE: 140400 103.681 144.677 -116.466 34.553 57.8856 72.822 -66.1965 -148.193 141.87 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140400 561.3893 1736.9041 1780.7532 99.6830 -215587.2401 19055.6556 110.0000 0.0000 33515.5472 -158727.3078 290.6642 -192242.8550 -158636.2731 290.6642 63.8779 101.1455 557338.7561 63.8779 101.1455 PRESSURE: 140440 107.402 -39.7308 78.2424 -134.341 -214.431 96.2918 52.485 55.3348 -195.92 GPRESSURE: 140440 192.939 13.1005 10.0992 -154.633 -191.028 141.559 22.3418 27.714 -197.808 PRESSAVG: 140440 92.7767 14.4629 110.92 -106.203 -14.1629 -8.73298 88.4162 -46.7761 -141.856 GPRESSAVG: 140440 94.6298 10.9588 104.891 -101.931 -17.1144 -0.296549 90.3603 -50.0225 -141.677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140440 CPU: 369.637, 0.00258422/step Wall: 369.637, 0.00258422/step, 0.000401989 hours remaining, 207.351562 MB of memory in use. ENERGY: 140440 588.2273 1676.2472 1787.7931 101.0586 -215233.5496 18726.3796 118.6352 0.0000 33475.7748 -158759.4337 290.3193 -192235.2085 -158673.7407 289.9240 -100.9832 -65.2989 557111.5222 -21.0808 -21.3873 PRESSURE: 140480 -43.8414 -19.1545 -5.06041 57.4396 -38.0166 -179.082 -71.993 -209.798 -185.1 GPRESSURE: 140480 15.5952 -63.1333 13.0677 44.9538 -28.4326 -134.234 -74.2908 -158.427 -146.351 PRESSAVG: 140480 27.9982 28.3591 13.796 10.3022 -122.161 -35.1017 -25.056 -67.2075 7.53299 GPRESSAVG: 140480 24.18 34.4882 15.2932 9.89649 -121.872 -46.1181 -18.815 -60.9597 10.1616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140480 CPU: 369.741, 0.00258269/step Wall: 369.741, 0.00258269/step, 0.000373055 hours remaining, 207.351562 MB of memory in use. ENERGY: 140480 603.8912 1734.9034 1775.2051 99.8574 -215219.4722 18802.6208 113.8957 0.0000 33316.6922 -158772.4064 288.9396 -192089.0986 -158685.1450 289.0682 -88.9860 -53.0627 556812.4958 -28.8765 -29.1769 PRESSURE: 140520 1.39211 -23.4677 -25.0671 117.513 162.131 -89.3861 -201.833 -96.7706 333.309 GPRESSURE: 140520 77.7179 15.2546 -31.2111 102.066 147.877 -105.743 -138.305 -70.6213 365.897 PRESSAVG: 140520 29.9513 58.5584 67.5852 183.533 -79.4818 60.798 -60.6391 36.9349 3.74633 GPRESSAVG: 140520 33.4295 60.7465 76.9385 178.328 -83.0749 65.1732 -69.6124 42.9767 3.81213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140520 CPU: 369.844, 0.00257918/step Wall: 369.844, 0.00257918/step, 0.000343891 hours remaining, 207.351562 MB of memory in use. ENERGY: 140520 562.3370 1730.3997 1771.6337 111.8094 -215324.1095 18952.5167 111.2602 0.0000 33287.0925 -158797.0602 288.6829 -192084.1528 -158704.8505 288.4888 165.6108 197.1640 556315.1507 -15.2614 -15.2777 PRESSURE: 140560 150.722 -138.203 -28.7178 -44.2314 23.1632 155.094 -124.974 162.169 -184.503 GPRESSURE: 140560 171.265 -127.141 -66.8263 -10.245 63.4075 223.169 -90.7021 227.843 -142.208 PRESSAVG: 140560 -62.4326 14.8401 85.3735 142.854 66.3621 21.2063 -53.5051 26.6917 -12.3644 GPRESSAVG: 140560 -61.7423 15.6691 81.1734 145.624 66.8032 28.7343 -51.7021 19.5264 -13.3909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140560 CPU: 369.947, 0.00257575/step Wall: 369.947, 0.00257575/step, 0.000314814 hours remaining, 207.351562 MB of memory in use. ENERGY: 140560 604.4631 1685.2707 1787.7448 99.5117 -215422.7231 18822.3344 110.6705 0.0000 33507.3251 -158805.4028 290.5929 -192312.7279 -158704.8259 289.8808 -3.5391 30.8216 556494.6196 -2.8116 -2.7767 PRESSURE: 140600 -331.402 20.9917 -149.512 -28.8683 -49.3476 -72.3608 -209.169 -113.048 -120.239 GPRESSURE: 140600 -320.838 52.7075 -235.021 -12.9256 -30.5707 -86.6034 -186.319 -179.145 -42.1707 PRESSAVG: 140600 13.8696 -67.8428 -60.9201 -40.2887 35.9446 25.1794 -145.649 9.70842 -107.26 GPRESSAVG: 140600 11.4526 -72.4314 -72.0481 -44.137 34.4118 16.1111 -133.644 9.78326 -101.874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140600 CPU: 370.05, 0.00257377/step Wall: 370.05, 0.00257377/step, 0.000285975 hours remaining, 207.351562 MB of memory in use. ENERGY: 140600 589.0020 1728.1373 1811.2483 88.5054 -215268.2591 18604.7646 108.2055 0.0000 33543.5002 -158794.8958 290.9066 -192338.3960 -158690.2183 290.4221 -166.9964 -131.1931 556854.0432 -19.1485 -18.6699 PRESSURE: 140640 13.0433 -40.7835 111.567 -124.042 -218.448 -99.772 145.533 -124.927 -206.284 GPRESSURE: 140640 56.3557 46.7088 131.146 -187.646 -150.608 -126.023 76.4907 -112.096 -214.677 PRESSAVG: 140640 17.8713 -84.4913 28.7422 -163.092 14.2235 -120.78 29.6061 -154.698 -7.51149 GPRESSAVG: 140640 23.9874 -89.1217 27.247 -158.285 17.562 -124.227 30.8482 -154.258 -17.6031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140640 CPU: 370.153, 0.00258442/step Wall: 370.153, 0.00258442/step, 0.000258442 hours remaining, 207.351562 MB of memory in use. ENERGY: 140640 604.1745 1735.4768 1774.6568 107.1209 -215004.9282 18472.1452 99.4570 0.0000 33400.8860 -158811.0110 289.6698 -192211.8970 -158720.8942 290.7021 -137.2293 -102.9762 556244.0692 8.1944 7.9821 PRESSURE: 140680 -191.242 60.9922 -139.774 48.4844 -56.9684 6.62253 -54.6168 6.19309 110.724 GPRESSURE: 140680 -90.3476 33.5691 -108.925 83.9454 -109.552 30.3394 -121.517 -49.3103 170.874 PRESSAVG: 140680 37.2853 -6.57615 -44.8359 -45.3543 -2.94533 -60.0582 13.729 -72.7994 -37.5054 GPRESSAVG: 140680 32.5686 1.67126 -41.5513 -44.6587 -6.72229 -57.3532 7.15727 -77.706 -27.9171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140680 CPU: 370.257, 0.0025873/step Wall: 370.257, 0.0025873/step, 0.000229983 hours remaining, 207.351562 MB of memory in use. ENERGY: 140680 595.7410 1720.5605 1791.9390 102.8818 -215322.8035 18738.6654 109.8803 0.0000 33470.2058 -158792.9296 290.2710 -192263.1354 -158702.0602 290.0016 -45.8286 -9.6753 556205.2161 -1.0552 -0.6903 PRESSURE: 140720 -73.0171 -59.2598 22.9582 -103.65 -111.746 21.0194 95.7006 40.6259 -362.749 GPRESSURE: 140720 -19.4518 -77.9773 31.8521 -125.85 -52.4396 -13.7483 122.256 65.7665 -371.224 PRESSAVG: 140720 76.4165 -83.5444 -29.9016 -107.287 -74.7513 11.517 57.5784 21.9129 1.89771 GPRESSAVG: 140720 75.7736 -87.3655 -21.5015 -107.231 -67.8135 6.38971 49.9954 33.707 -5.021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140720 CPU: 370.36, 0.00257999/step Wall: 370.36, 0.00257999/step, 0.000200666 hours remaining, 207.351562 MB of memory in use. ENERGY: 140720 579.1818 1742.8413 1778.3124 103.2555 -214823.0866 18340.9757 100.5844 0.0000 33409.3032 -158768.6324 289.7428 -192177.9356 -158674.0540 289.6526 -182.5041 -147.7052 556188.9102 1.1876 0.9797 PRESSURE: 140760 -62.2729 -27.2955 21.2228 -68.0017 -134.481 -149.954 50.517 -119.059 -311.334 GPRESSURE: 140760 -16.0825 -108.952 27.7285 -74.2131 -108.867 -144.422 95.639 -124.522 -257.618 PRESSAVG: 140760 81.2351 -2.83422 26.4003 -51.9914 17.9383 -67.7049 72.8886 -51.5001 -129.942 GPRESSAVG: 140760 88.3896 -10.4637 10.7396 -50.4934 12.3833 -62.468 79.8949 -55.1837 -131.149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140760 CPU: 370.463, 0.00257451/step Wall: 370.463, 0.00257451/step, 0.000171634 hours remaining, 207.351562 MB of memory in use. ENERGY: 140760 558.8071 1734.3523 1770.1648 103.9143 -214817.1772 18356.4004 98.8177 0.0000 33356.6420 -158838.0786 289.2861 -192194.7206 -158753.1962 289.4631 -169.3628 -127.5225 556240.5972 -10.2561 -10.1253 PRESSURE: 140800 82.2458 6.87582 -98.725 39.0244 171.782 -70.9718 -120.127 -3.60464 9.95853 GPRESSURE: 140800 183.879 -38.7093 -126.339 27.7699 142.823 -50.2026 -49.9164 -39.723 37.1376 PRESSAVG: 140800 114.899 44.7013 -90.5567 31.0856 85.7703 -64.0317 -73.5017 -15.3374 -214.12 GPRESSAVG: 140800 112.394 40.6482 -81.0365 28.0026 84.8557 -66.4635 -71.3125 -9.79959 -211.599 TIMING: 140800 CPU: 370.565, 0.00255588/step Wall: 370.565, 0.00255588/step, 0.000141993 hours remaining, 207.351562 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: 140800 599.8915 1738.7151 1786.5717 99.4740 -215362.3090 18868.6354 109.5265 0.0000 33239.3474 -158920.1474 288.2689 -192159.4948 -158833.6168 289.7996 87.9954 121.2800 555599.2546 -4.4835 -4.7829 PRESSURE: 140840 363.494 191.545 95.3645 231.447 -61.4946 143.71 -5.713 201.465 -64.3183 GPRESSURE: 140840 401.609 220.917 146.447 191.294 -83.2801 103.493 -18.7986 125.346 28.8243 PRESSAVG: 140840 157.781 35.6082 -21.8575 73.5636 -125.43 22.7368 -92.6384 104.071 75.226 GPRESSAVG: 140840 160.832 39.87 -25.841 73.4611 -122.719 15.9088 -95.8292 110.506 70.1244 TIMING: 140840 CPU: 370.668, 0.00256853/step Wall: 370.668, 0.00256853/step, 0.000114157 hours remaining, 207.351562 MB of memory in use. ENERGY: 140840 564.1034 1714.3388 1775.8764 108.6729 -215627.5355 19124.6329 115.7541 0.0000 33333.4000 -158890.7570 289.0845 -192224.1570 -158796.9582 289.0645 79.2270 115.7179 555538.1468 35.8592 36.0793 PRESSURE: 140880 243.939 -43.6328 102.365 28.8883 -85.3937 -68.0535 -5.5461 -63.5974 -69.6445 GPRESSURE: 140880 266.996 -139.728 15.2666 -4.44068 -57.5808 -62.422 -11.1876 -94.5191 -17.7966 PRESSAVG: 140880 166.396 51.7214 6.16409 105.805 -126.953 -5.52823 -96.6517 23.1273 -145.163 GPRESSAVG: 140880 166.186 57.6393 10.4184 102.879 -130.153 6.16407 -92.5537 7.5193 -140.115 TIMING: 140880 CPU: 370.77, 0.00256454/step Wall: 370.77, 0.00256454/step, 8.54847e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 140880 495.4117 1729.5071 1781.2669 99.2884 -215181.9873 18599.9928 102.0215 0.0000 33510.9069 -158863.5920 290.6240 -192374.4989 -158773.5512 289.7071 29.6336 63.8730 555026.2984 -35.2401 -34.6941 PRESSURE: 140920 191.734 -21.4286 24.6808 18.2497 187.46 -45.909 -23.4493 -102.541 174.867 GPRESSURE: 140920 305.955 -0.385263 -5.09382 -21.1884 176.462 -38.9668 -6.19917 -88.3535 160.06 PRESSAVG: 140920 89.5531 -49.3148 28.323 22.6923 -43.6929 7.94368 -65.7088 -28.9047 -23.2473 GPRESSAVG: 140920 83.7664 -45.2027 29.0522 23.4049 -40.3156 -0.135246 -69.2069 -21.1052 -20.9495 TIMING: 140920 CPU: 370.873, 0.0025619/step Wall: 370.873, 0.0025619/step, 5.69311e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 140920 559.7724 1696.2816 1767.3679 108.4210 -215664.5225 19144.1773 99.9550 0.0000 33496.7448 -158791.8024 290.5011 -192288.5473 -158703.2079 290.2632 184.6871 214.1594 554444.1335 7.5377 7.5004 PRESSURE: 140960 -13.5532 -72.6159 13.3041 -12.0057 -118.08 71.6334 35.8836 56.0309 -278.463 GPRESSURE: 140960 48.0332 -101.795 29.6812 -7.39372 -106.21 128.16 46.4468 -37.3952 -248.165 PRESSAVG: 140960 97.3841 17.1623 4.71812 64.1262 18.8109 1.38785 5.22105 -35.7301 -49.427 GPRESSAVG: 140960 101.274 26.4849 -3.00891 64.6156 15.8452 7.71546 7.81402 -41.189 -51.4377 TIMING: 140960 CPU: 370.976, 0.0025815/step Wall: 370.976, 0.0025815/step, 2.86834e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 140960 575.5324 1683.4852 1786.6421 99.5767 -215025.2639 18476.7095 103.4910 0.0000 33541.0949 -158758.7321 290.8858 -192299.8270 -158666.7716 291.0584 -136.6987 -102.1137 555645.7594 22.2560 21.8937 PRESSURE: 141000 -101.408 -19.0537 -30.9455 82.6474 -66.9824 -100.974 24.7397 -99.3964 -216.377 GPRESSURE: 141000 -88.3635 7.2228 -5.26485 38.9541 12.1783 -162.161 -12.3386 -26.5629 -213.759 PRESSAVG: 141000 33.3424 -37.307 -4.28105 42.8074 -20.3077 -108.815 28.5171 -117.856 -124.825 GPRESSAVG: 141000 32.167 -51.2593 1.03307 43.6533 -19.0161 -114.614 25.4944 -115.267 -124.791 TIMING: 141000 CPU: 371.08, 0.00260184/step Wall: 371.08, 0.00260184/step, 0 hours remaining, 207.351562 MB of memory in use. ENERGY: 141000 564.6838 1677.3486 1769.3417 93.6707 -214995.8740 18493.6367 106.8321 0.0000 33519.3668 -158770.9938 290.6973 -192290.3605 -158670.6143 290.0375 -128.2559 -96.6482 556015.4052 -37.2632 -37.2132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 294 TCL: Setting parameter langevinpistontemp to 294 TCL: Running for 600 steps PRESSURE: 141000 -101.613 -16.8961 -30.6535 84.8052 -66.5296 -101.519 25.0315 -99.9415 -215.515 GPRESSURE: 141000 -87.77 7.35704 -5.28857 39.0885 12.1277 -161.575 -12.3625 -25.9777 -212.75 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 141000 564.6838 1677.3486 1769.3417 93.6707 -214995.8740 18493.6368 106.8321 0.0000 33518.3445 -158772.0158 290.6885 -192290.3604 -158678.5246 290.6885 -127.8858 -96.1308 556015.4052 -127.8858 -96.1308 PRESSURE: 141040 379.41 -51.37 35.0039 44.9515 -56.4519 50.8717 42.8587 87.9189 -8.91545 GPRESSURE: 141040 417.451 -34.4147 -20.3184 52.8801 -80.8987 38.9585 76.7328 117.834 70.7508 PRESSAVG: 141040 84.3576 -107.209 -63.977 9.31441 140.794 8.65354 -19.5033 33.3803 -158.671 GPRESSAVG: 141040 87.2329 -101.609 -58.5487 3.44598 138.657 9.71784 -23.4917 30.9844 -158.333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141040 CPU: 371.235, 0.00257383/step Wall: 371.235, 0.00257383/step, 0.000400374 hours remaining, 207.351562 MB of memory in use. ENERGY: 141040 561.2288 1685.0739 1760.2677 97.1874 -215187.6215 18779.7926 113.0215 0.0000 33416.0964 -158774.9531 289.8017 -192191.0495 -158680.2022 289.5285 104.6810 135.7677 555233.5121 22.1602 22.5189 PRESSURE: 141080 -271.423 64.8044 -32.1667 116.318 -203.758 74.6995 -26.376 156.927 -34.4958 GPRESSURE: 141080 -226.724 50.8096 32.0856 120.978 -151.831 83.4341 -33.7549 183.668 -30.6719 PRESSAVG: 141080 55.5745 -10.9189 -26.6664 59.6891 -56.1648 -28.3917 -22.0645 27.5786 -15.4777 GPRESSAVG: 141080 49.6984 -12.6816 -29.1893 65.8575 -53.5568 -27.155 -16.9009 43.4202 -13.1989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141080 CPU: 371.338, 0.00258658/step Wall: 371.338, 0.00258658/step, 0.000373617 hours remaining, 207.351562 MB of memory in use. ENERGY: 141080 562.6373 1708.7536 1775.7170 98.1642 -214822.6122 18556.4058 109.9286 0.0000 33226.8680 -158784.1377 288.1606 -192011.0057 -158696.0564 289.4346 -169.8922 -136.4088 556298.6874 -5.3560 -5.6858 PRESSURE: 141120 -25.7649 40.8375 -71.2626 16.8209 -91.0088 -47.7506 -76.0205 108.008 -241.205 GPRESSURE: 141120 9.24219 106.059 13.1079 -67.5719 -63.4038 -68.9084 -118.176 119.173 -204.637 PRESSAVG: 141120 26.2888 81.5833 -102.046 92.3856 -57.4524 71.2728 -104.342 197.92 53.3218 GPRESSAVG: 141120 27.7728 75.1037 -101.742 96.3588 -55.214 71.9751 -108.303 178.673 51.3047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141120 CPU: 371.441, 0.0025817/step Wall: 371.441, 0.0025817/step, 0.000344227 hours remaining, 207.351562 MB of memory in use. ENERGY: 141120 562.7599 1720.7353 1771.2275 104.7032 -214897.2932 18503.7309 106.0005 0.0000 33488.1167 -158640.0193 290.4263 -192128.1359 -158540.2761 289.6048 -119.3263 -86.2664 556262.6269 7.3861 7.9545 PRESSURE: 141160 -6.11508 -67.6094 -63.8505 -118.727 -140.339 -146.739 29.3478 -31.3551 71.8477 GPRESSURE: 141160 31.3772 -146.267 -90.2218 -64.1644 -70.0792 -171.803 84.0444 4.45214 67.602 PRESSAVG: 141160 -11.0492 -31.6892 -83.382 -63.4252 -82.9482 -15.9319 -45.0558 122.634 100.382 GPRESSAVG: 141160 -14.6797 -16.9102 -82.5964 -70.96 -83.0826 -14.2866 -48.8086 128.219 101.679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141160 CPU: 371.544, 0.00256994/step Wall: 371.544, 0.00256994/step, 0.000314104 hours remaining, 207.351562 MB of memory in use. ENERGY: 141160 586.0586 1704.2803 1766.2139 94.6288 -215025.9920 18736.5741 106.8644 0.0000 33404.9437 -158626.4284 289.7050 -192031.3721 -158540.0884 289.0144 -24.8689 9.6334 556963.7529 2.1282 1.3056 PRESSURE: 141200 -75.2902 152.626 -114.357 121.897 -228.247 92.3522 71.5985 157.8 37.4971 GPRESSURE: 141200 -59.9309 177.457 -51.3764 192.506 -214.247 89.1815 57.2933 102.292 115.699 PRESSAVG: 141200 28.0187 73.8872 -34.5957 17.4964 -160.088 -19.0869 106.357 65.7815 118.043 GPRESSAVG: 141200 30.0318 59.2681 -38.7047 27.9236 -159.004 -20.9847 117.547 60.9736 115.044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141200 CPU: 371.647, 0.00257213/step Wall: 371.647, 0.00257213/step, 0.000285792 hours remaining, 207.351562 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: 141200 595.1394 1714.2132 1755.3451 95.1606 -215023.7530 18716.4494 108.1538 0.0000 33436.1030 -158603.1885 289.9752 -192039.2915 -158509.1443 289.6069 -88.6800 -52.8263 557295.3442 -4.6754 -4.6428 PRESSURE: 141240 -31.3182 120.918 -4.0901 175.02 -156.131 -16.7375 125.993 10.9109 -122.631 GPRESSURE: 141240 33.2202 188.524 -27.7547 118.414 -130.375 96.4668 106.809 -66.4545 -105.294 PRESSAVG: 141240 55.0017 97.4252 -74.3076 113.059 -182.416 -106.412 91.4629 -55.0118 128.719 GPRESSAVG: 141240 51.1248 105.984 -71.0142 106.877 -181.67 -104.361 80.7057 -53.8244 131.854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141240 CPU: 371.75, 0.00256012/step Wall: 371.75, 0.00256012/step, 0.000256012 hours remaining, 207.351562 MB of memory in use. ENERGY: 141240 609.3201 1720.6574 1768.7972 99.0718 -214992.6582 18680.5487 108.3010 0.0000 33493.1861 -158512.7759 290.4703 -192005.9620 -158417.1769 289.8957 -103.3600 -67.4830 557918.6037 0.4348 0.4360 PRESSURE: 141280 -189.453 -114.147 -42.8835 -2.56999 146.375 32.5425 45.3414 9.91615 -91.2524 GPRESSURE: 141280 -104.339 -80.9187 -50.3954 -46.9412 187.361 8.50929 21.3252 -9.74503 -118.409 PRESSAVG: 141280 -60.5031 -136.177 -68.1028 -64.1608 -5.22498 79.8182 35.4511 76.2189 104.409 GPRESSAVG: 141280 -59.2255 -135.239 -72.7537 -65.8453 -4.40698 79.3779 40.7073 85.2314 102.81 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141280 CPU: 371.852, 0.00255482/step Wall: 371.852, 0.00255482/step, 0.000227095 hours remaining, 207.351562 MB of memory in use. ENERGY: 141280 577.9961 1678.3591 1761.4380 93.4078 -214867.6418 18764.3385 102.7931 0.0000 33383.6878 -158505.6214 289.5207 -191889.3092 -158409.5524 289.7476 -44.7766 -11.7956 558901.4913 12.8937 13.0592 PRESSURE: 141320 -51.2523 -8.80336 -57.9357 138.477 -88.8017 9.92403 -138 -70.5178 26.118 GPRESSURE: 141320 -43.3789 -11.5357 10.2693 169.126 -14.8391 -37.6953 -197.9 -63.288 57.9348 PRESSAVG: 141320 5.67298 -5.47537 -84.4559 119.139 41.5998 -50.4363 -85.6058 -106.401 -51.1864 GPRESSAVG: 141320 12.5423 -11.0176 -88.6192 114.087 39.3955 -48.0091 -82.1782 -110.414 -56.2904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141320 CPU: 371.955, 0.00257209/step Wall: 371.955, 0.00257209/step, 0.000200052 hours remaining, 207.351562 MB of memory in use. ENERGY: 141320 598.4221 1713.4193 1768.4686 97.8822 -215038.3382 18731.9035 106.9352 0.0000 33553.0518 -158468.2554 290.9895 -192021.3072 -158376.9485 290.3511 -37.9787 -0.0944 557020.9092 -1.3045 -1.4509 PRESSURE: 141360 70.9789 75.7344 -46.1135 189.817 -64.5387 48.9561 -242.815 6.81488 -132.143 GPRESSURE: 141360 149.651 104.086 -60.8114 112.676 -48.8126 -29.0594 -219.104 40.7301 -123.681 PRESSAVG: 141360 63.5068 -38.1442 -13.2215 97.93 46.2681 45.8655 -147.665 -17.0233 -74.5918 GPRESSAVG: 141360 65.801 -37.2525 -13.1732 105.354 40.2824 36.9561 -152.532 -22.0548 -70.1295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141360 CPU: 372.058, 0.00257759/step Wall: 372.058, 0.00257759/step, 0.000171839 hours remaining, 207.351562 MB of memory in use. ENERGY: 141360 574.6357 1729.1445 1743.2921 98.1799 -214590.0714 18473.8070 102.4318 0.0000 33369.3411 -158499.2393 289.3962 -191868.5804 -158402.0334 290.1358 -41.9010 -7.6144 557476.3928 11.7277 11.9846 PRESSURE: 141400 -117.81 30.1424 -184.144 147.583 -159.872 -51.558 -404.052 -71.7174 -326.325 GPRESSURE: 141400 -123.941 8.16371 -177.11 135.438 -94.293 -53.6465 -396.466 -55.7869 -292.613 PRESSAVG: 141400 -36.2692 22.7809 -46.6496 136.93 80.1498 -0.527389 -262.555 -27.3375 -43.0657 GPRESSAVG: 141400 -38.3746 23.4011 -43.0912 132.12 80.0177 2.46759 -258.772 -22.7882 -40.519 TIMING: 141400 CPU: 372.161, 0.00257637/step Wall: 372.161, 0.00257637/step, 0.000143132 hours remaining, 207.351562 MB of memory in use. ENERGY: 141400 574.0126 1764.8689 1776.2669 90.8305 -214647.1758 18256.6168 104.7429 0.0000 33571.3700 -158508.4670 291.1483 -192079.8370 -158416.1029 290.7335 -201.3357 -170.2824 557537.6348 0.2716 0.3747 PRESSURE: 141440 -124.197 15.6179 -47.8774 51.6967 109.355 -94.7856 -261.754 -120.732 -35.047 GPRESSURE: 141440 -52.4347 50.7879 24.7494 87.8954 122.2 -95.2474 -288.533 -148.262 -8.07318 PRESSAVG: 141440 -41.0012 4.16886 -24.9137 83.9164 67.6889 -115.804 -244.84 -142.469 -22.8186 GPRESSAVG: 141440 -39.3543 4.79798 -26.6304 83.3031 67.6713 -107.416 -249.961 -141.286 -23.5683 TIMING: 141440 CPU: 372.264, 0.00257646/step Wall: 372.264, 0.00257645/step, 0.000114509 hours remaining, 207.351562 MB of memory in use. ENERGY: 141440 614.9019 1715.3443 1776.0660 88.8259 -215024.9347 18805.5971 107.5807 0.0000 33450.6148 -158466.0039 290.1011 -191916.6187 -158374.3371 290.5575 -16.6297 20.5642 557012.9076 1.2897 1.5829 PRESSURE: 141480 87.577 -129.772 43.5323 -222.685 -68.2531 47.2396 -65.5285 11.5326 79.848 GPRESSURE: 141480 71.2589 -146.725 81.6652 -117.806 -24.1257 94.3315 -52.8574 26.5299 151.42 PRESSAVG: 141480 -94.1514 11.5438 30.259 -15.9975 -31.9964 13.2647 -138.114 -10.5821 73.6224 GPRESSAVG: 141480 -99.4584 16.7253 24.3454 -17.0689 -23.8676 -1.79072 -134.696 -9.48283 69.5303 TIMING: 141480 CPU: 372.366, 0.00255865/step Wall: 372.366, 0.00255865/step, 8.52885e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 141480 602.5019 1673.8148 1768.6983 96.8695 -214995.4575 18810.5799 104.8592 0.0000 33493.2108 -158444.9229 290.4705 -191938.1338 -158357.0386 290.1454 33.0573 66.1842 557048.5240 -17.5085 -17.9319 PRESSURE: 141520 -134.801 46.3644 -81.1248 -94.9339 -163.096 -224.668 -45.7964 -265.209 -339.567 GPRESSURE: 141520 -121.723 74.0852 -22.6069 -45.358 -144.568 -248.914 -57.2126 -187.898 -267.044 PRESSAVG: 141520 100.852 -0.158048 3.80898 -135.214 -11.8958 -19.4046 -19.4421 -59.5246 -29.024 GPRESSAVG: 141520 96.4819 -9.32256 13.3401 -133.884 -11.529 -6.12155 -15.1495 -70.2447 -24.7388 TIMING: 141520 CPU: 372.469, 0.00256597/step Wall: 372.469, 0.00256597/step, 5.70215e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 141520 583.3862 1729.9613 1784.6397 92.0243 -214535.8271 18511.7654 109.8437 0.0000 33368.6024 -158355.6040 289.3898 -191724.2064 -158266.3588 291.1021 -212.4880 -177.7785 558969.2076 19.9774 20.0714 PRESSURE: 141560 -15.1821 217.726 -31.6421 138.092 -208.493 -47.7813 71.0501 -34.0452 179.557 GPRESSURE: 141560 13.6542 218.154 106.046 115.97 -215.621 -78.9996 8.51856 -17.0899 272.785 PRESSAVG: 141560 -52.3079 176.288 -4.0025 55.2369 -103.723 -59.4993 66.0148 -77.0466 100.13 GPRESSAVG: 141560 -49.9427 169.805 -2.00848 66.721 -102.998 -68.5991 53.3723 -65.6331 97.7616 TIMING: 141560 CPU: 372.572, 0.00258146/step Wall: 372.572, 0.00258146/step, 2.86828e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 141560 578.3739 1706.7994 1785.5270 99.3075 -214703.9936 18646.6677 112.1541 0.0000 33423.1532 -158352.0108 289.8629 -191775.1641 -158267.4670 290.6650 -14.7057 23.6061 558311.0609 -18.6338 -18.3931 PRESSURE: 141600 -251.635 -180.676 -225.164 -115.317 106.468 18.2206 -148.941 56.6567 -77.4767 GPRESSURE: 141600 -191.243 -119.325 -172.473 -87.5439 162.263 46.873 -165.986 51.6287 -91.2083 PRESSAVG: 141600 32.5667 -66.8738 -91.2009 -61.4641 70.8842 0.468729 1.3568 31.6226 71.1572 GPRESSAVG: 141600 31.291 -64.4804 -91.8649 -65.8945 72.9314 9.92705 0.936343 14.0592 69.5535 TIMING: 141600 CPU: 372.675, 0.00256607/step Wall: 372.675, 0.00256607/step, 0 hours remaining, 207.351562 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: 141600 563.5163 1709.1282 1774.5572 89.2970 -214685.4454 18564.5823 111.3887 0.0000 33482.7648 -158390.2110 290.3799 -191872.9758 -158302.2842 290.3915 -74.2146 -40.0627 558718.9365 58.2027 57.9253 TCL: Setting parameter langevintemp to 295 TCL: Setting parameter langevinpistontemp to 295 TCL: Running for 600 steps PRESSURE: 141600 -251.381 -181.578 -225.118 -116.219 105.559 16.6344 -148.895 55.0705 -77.6873 GPRESSURE: 141600 -191.095 -119.956 -172.113 -88.1755 161.552 46.4236 -165.626 51.1791 -91.5055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 141600 563.5163 1709.1282 1774.5572 89.2970 -214685.4459 18564.5824 111.3887 0.0000 33481.7526 -158391.2236 290.3711 -191872.9762 -158300.7539 290.3711 -74.5028 -40.3496 558718.9365 -74.5028 -40.3496 PRESSURE: 141640 -180.622 51.4772 6.8691 111.748 -21.8201 43.0415 20.9985 126.515 134.074 GPRESSURE: 141640 -120.249 61.5964 -107.367 78.3249 -10.5698 39.2922 77.3349 143.137 156.353 PRESSAVG: 141640 -90.8991 -33.4287 -86.9866 38.5568 -64.9786 -43.4129 -44.4274 13.2852 9.19079 GPRESSAVG: 141640 -88.105 -19.444 -91.9302 27.1535 -70.0445 -47.3071 -38.6588 23.6923 11.2558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141640 CPU: 372.784, 0.00258485/step Wall: 372.784, 0.00258485/step, 0.000402087 hours remaining, 207.351562 MB of memory in use. ENERGY: 141640 621.0072 1707.1718 1794.5100 99.5564 -214904.8790 18772.0767 112.2089 0.0000 33397.8952 -158400.4528 289.6439 -191798.3480 -158315.7576 290.1349 -22.7894 8.5115 558064.4483 -48.8956 -48.9646 PRESSURE: 141680 -128.96 -15.0823 110.081 16.7672 -66.4195 -129.052 69.7138 -32.1497 -139.894 GPRESSURE: 141680 -121.518 -36.0777 71.8526 48.6604 30.4108 -137.043 123.847 -4.19553 -142.238 PRESSAVG: 141680 -157.815 -95.2694 20.0844 -48.0716 27.7785 -44.9012 6.86493 49.4001 95.2346 GPRESSAVG: 141680 -160.634 -104.69 22.2636 -49.2211 32.9044 -44.8565 2.98995 53.935 92.1665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141680 CPU: 372.887, 0.00256627/step Wall: 372.887, 0.00256627/step, 0.000370684 hours remaining, 207.351562 MB of memory in use. ENERGY: 141680 581.3589 1723.7848 1757.5825 100.5663 -214667.7648 18606.0874 103.6953 0.0000 33447.9230 -158346.7667 290.0777 -191794.6897 -158249.2913 289.8839 -111.7578 -77.7818 556918.3937 -11.6005 -11.8543 PRESSURE: 141720 -185.969 -51.6344 -29.4027 14.754 -130.22 21.1512 -59.6826 99.8859 90.4705 GPRESSURE: 141720 -146.373 17.2015 -48.4562 -27.4763 -63.416 -16.9009 -21.404 67.2956 91.0411 PRESSAVG: 141720 -37.7279 -36.9843 112.55 9.97972 -8.80438 -117.57 79.7996 -35.5442 -12.8216 GPRESSAVG: 141720 -38.0504 -27.3149 115.492 16.1182 -11.8103 -117.399 80.8751 -41.6656 -9.06126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141720 CPU: 372.989, 0.00256/step Wall: 372.989, 0.00256/step, 0.000341333 hours remaining, 207.351562 MB of memory in use. ENERGY: 141720 558.4631 1688.7519 1780.5747 90.4471 -214489.4726 18416.3300 98.8660 0.0000 33541.9651 -158314.0747 290.8933 -191856.0398 -158223.4323 290.0917 -75.2394 -39.5826 556404.7398 -19.7846 -19.6407 PRESSURE: 141760 4.3538 -150.247 -108.814 -75.546 300.088 -136.574 -87.0957 -69.0968 -42.8669 GPRESSURE: 141760 43.9651 -166.616 -128.832 -129.801 344.672 -82.3713 -56.7845 -47.617 -6.11612 PRESSAVG: 141760 -70.7155 -60.6878 -92.0216 7.66441 26.4988 -113.226 -94.5775 -31.3418 89.346 GPRESSAVG: 141760 -68.4036 -59.8125 -93.7851 9.41362 26.6012 -115.146 -91.5737 -21.976 88.0435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141760 CPU: 373.093, 0.00258897/step Wall: 373.093, 0.00258897/step, 0.00031643 hours remaining, 207.351562 MB of memory in use. ENERGY: 141760 604.9787 1704.9698 1781.0341 105.3402 -214433.2875 18573.5661 103.3106 0.0000 33326.8645 -158233.2236 289.0279 -191560.0881 -158143.1477 290.5587 87.1918 127.5070 556706.6656 15.0431 15.4137 PRESSURE: 141800 -110.215 -15.7041 91.7176 -65.778 -217.781 -149.448 94.2143 -133.2 -239.463 GPRESSURE: 141800 -111.018 -15.7212 86.8312 -57.4845 -156.063 -42.3298 88.4641 -166.023 -201.754 PRESSAVG: 141800 -31.0032 69.0357 12.9782 81.4708 20.1735 -86.086 17.1494 -50.6172 14.2947 GPRESSAVG: 141800 -28.0606 63.0815 10.8806 80.5904 14.6743 -78.1024 20.1814 -54.9693 15.2639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141800 CPU: 373.196, 0.0025776/step Wall: 373.196, 0.0025776/step, 0.0002864 hours remaining, 207.351562 MB of memory in use. ENERGY: 141800 570.6519 1724.5836 1761.7921 108.2771 -214663.6714 18404.8342 114.6588 0.0000 33729.7803 -158249.0934 292.5221 -191978.8737 -158153.9773 290.8103 -189.1533 -156.2783 556838.3541 1.1550 0.6259 PRESSURE: 141840 9.18808 59.1545 26.6664 -45.8715 133.241 304.068 33.2748 303.054 93.6573 GPRESSURE: 141840 34.2439 11.9622 14.094 -42.4769 111.903 279.353 6.81965 270.931 181.529 PRESSAVG: 141840 132.351 127.222 -1.70498 54.3429 61.8261 74.5805 6.11738 88.987 -44.9563 GPRESSAVG: 141840 128.154 125.992 -4.24262 49.3397 61.7607 67.1325 7.01473 85.862 -41.9457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141840 CPU: 373.299, 0.00257464/step Wall: 373.299, 0.00257464/step, 0.000257464 hours remaining, 207.351562 MB of memory in use. ENERGY: 141840 564.9143 1709.4434 1773.1143 97.7994 -214838.4792 18744.2781 107.2517 0.0000 33468.0589 -158373.6191 290.2524 -191841.6779 -158278.8357 290.3688 78.6956 109.2255 555625.1761 49.7402 49.3229 PRESSURE: 141880 -178.272 -117.648 2.78297 -260.969 -116.905 72.4195 44.0448 65.6453 -234.089 GPRESSURE: 141880 -115.571 -55.0044 -94.8214 -218.625 -121.971 117.98 109.516 84.6347 -190.501 PRESSAVG: 141880 -27.7111 16.5872 -25.9789 -117.784 -13.5337 57.3536 3.12566 43.7211 -24.2771 GPRESSAVG: 141880 -26.3458 31.6889 -30.3084 -117.299 -10.0544 65.1573 3.63293 38.8086 -29.3279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141880 CPU: 373.401, 0.00256839/step Wall: 373.401, 0.00256839/step, 0.000228302 hours remaining, 207.351562 MB of memory in use. ENERGY: 141880 596.7557 1662.0925 1823.9459 105.3784 -214317.6822 18382.3137 107.0294 0.0000 33278.6883 -158361.4784 288.6100 -191640.1667 -158270.8985 290.2501 -176.4219 -142.6810 556825.5434 -21.8406 -21.9094 PRESSURE: 141920 -25.3496 94.231 163.601 26.7315 -88.0355 -60.6221 180.759 -62.5546 68.7138 GPRESSURE: 141920 -3.60382 98.3259 166.449 -105.372 -61.881 -48.573 228.941 -31.57 116.027 PRESSAVG: 141920 123.116 116.583 74.6886 20.8246 -18.6249 104.535 111.703 111.8 -14.7133 GPRESSAVG: 141920 120.168 108.847 79.6591 20.1423 -17.4128 95.7021 104.467 118.553 -13.9442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141920 CPU: 373.504, 0.00255633/step Wall: 373.504, 0.00255633/step, 0.000198825 hours remaining, 207.351562 MB of memory in use. ENERGY: 141920 563.3226 1702.4431 1783.6798 98.7647 -214881.1334 18662.6414 104.8440 0.0000 33680.5509 -158284.8868 292.0952 -191965.4377 -158185.4274 290.8920 -14.8904 16.8474 556834.3016 29.9259 29.6038 PRESSURE: 141960 -332.664 63.4984 -106.342 26.3365 289.182 -68.962 -33.5107 -71.7867 197.273 GPRESSURE: 141960 -289.183 137.97 -134.218 -40.3221 337.861 -63.126 -19.6465 -77.5707 191.615 PRESSAVG: 141960 -108.983 42.5579 66.245 -7.02528 67.2548 -6.52247 115.96 -23.62 44.428 GPRESSAVG: 141960 -106.909 39.4123 69.4328 -15.9969 63.3583 1.23771 116.785 -30.552 45.8504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141960 CPU: 373.607, 0.00257304/step Wall: 373.607, 0.00257304/step, 0.000171536 hours remaining, 207.351562 MB of memory in use. ENERGY: 141960 558.4597 1736.5723 1757.8081 86.8607 -214802.3731 18826.4766 108.8810 0.0000 33504.7824 -158222.5323 290.5708 -191727.3147 -158126.9108 291.7120 51.2637 80.0975 557178.9767 0.8998 0.7665 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES PRESSURE: 142000 -78.9808 -40.9139 -80.0159 -17.2564 -152.568 -26.0037 43.5659 8.16452 -96.6948 GPRESSURE: 142000 -36.4909 41.6676 -124.692 -61.0412 -148.533 -168.369 51.267 34.0539 -46.7799 PRESSAVG: 142000 -66.7902 -57.1179 -104.018 -73.1796 -105.145 38.2336 -10.1087 69.713 168.917 GPRESSAVG: 142000 -65.0991 -57.4815 -114.341 -61.239 -104.712 27.987 -4.63021 71.5857 166.639 TIMING: 142000 CPU: 373.726, 0.00299588/step Wall: 373.726, 0.00299588/step, 0.000166438 hours remaining, 207.351562 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: 142000 567.9932 1727.1030 1763.5855 100.9046 -214503.6784 18587.7225 113.1820 0.0000 33428.9240 -158214.2636 289.9130 -191643.1876 -158128.9748 291.3896 -109.4145 -77.2680 557749.1654 -1.0063 -1.0574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142040 -67.8149 -178.888 -175.376 -154.712 -109.139 11.6917 -24.3463 28.0561 -181.402 GPRESSURE: 142040 -24.2224 -76.0868 -209.926 -117.58 -47.0937 54.3383 -10.1201 -1.6461 -182.08 PRESSAVG: 142040 13.5455 28.7389 -47.5544 66.9076 45.6354 34.8426 93.1614 59.8501 -6.76463 GPRESSAVG: 142040 12.1658 19.4392 -38.2134 70.6723 43.588 39.9222 88.1335 62.0641 -3.94635 TIMING: 142040 CPU: 373.842, 0.00289887/step Wall: 373.842, 0.00289887/step, 0.000128839 hours remaining, 207.351562 MB of memory in use. ENERGY: 142040 595.8660 1713.8878 1769.7412 96.2893 -214473.0282 18558.6487 111.5142 0.0000 33407.4492 -158219.6318 289.7267 -191627.0810 -158136.2930 290.5057 -119.4519 -84.4653 557175.8102 17.4721 17.2691 PRESSURE: 142080 -229.916 -119.251 -144.321 -121.308 -81.548 129.947 -57.9886 82.1105 -73.9278 GPRESSURE: 142080 -210.618 -148.211 -97.0725 -170.554 -57.6264 85.3223 -60.9153 67.0384 -13.0524 PRESSAVG: 142080 27.9059 -171.293 -106.976 -165.821 -7.50558 -61.1747 12.2811 -70.2969 -30.9545 GPRESSAVG: 142080 24.3398 -178.177 -100.489 -162.644 -6.08633 -61.564 7.80462 -75.4583 -28.0889 TIMING: 142080 CPU: 373.945, 0.00255901/step Wall: 373.945, 0.00255901/step, 8.53003e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 142080 562.8116 1739.8041 1787.5496 89.7459 -214493.8505 18472.7537 110.4341 0.0000 33639.1609 -158091.5906 291.7362 -191730.7516 -158004.8124 290.8319 -128.4639 -93.7657 556709.0636 -3.5180 -3.2785 PRESSURE: 142120 -165.318 -251.741 47.788 -337.824 144.064 40.9271 82.7752 -24.8889 86.8154 GPRESSURE: 142120 -110.047 -237.93 -5.84182 -369.705 121.339 -28.9141 133.735 9.25167 153.24 PRESSAVG: 142120 -120.077 21.2258 -10.9548 -17.8293 63.2332 51.5503 49.2469 -11.6853 47.2399 GPRESSAVG: 142120 -116.928 32.393 -24.2676 -35.5195 67.6336 48.5191 47.9757 -1.51701 40.1033 TIMING: 142120 CPU: 374.047, 0.00255461/step Wall: 374.047, 0.00255461/step, 5.67691e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 142120 579.0679 1703.2962 1766.3315 89.6822 -214462.0041 18622.1259 114.8864 0.0000 33596.9978 -157989.6162 291.3706 -191586.6140 -157899.3708 291.1642 21.8538 54.8439 557340.7847 -3.2013 -3.0637 PRESSURE: 142160 141.93 -58.1799 73.622 -116.389 117.589 167.494 91.5492 104.245 134.215 GPRESSURE: 142160 169.426 -108.232 0.760026 -143.109 153.45 32.1298 158.131 100.63 163.978 PRESSAVG: 142160 -97.8184 -94.4904 16.7793 -170.158 93.8738 38.4263 24.9098 -24.9415 117.256 GPRESSAVG: 142160 -95.5966 -96.5652 22.1101 -158.943 95.543 48.6455 27.5934 -31.1346 114.256 TIMING: 142160 CPU: 374.15, 0.00256552/step Wall: 374.15, 0.00256552/step, 2.85058e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 142160 559.6483 1736.1298 1770.4147 116.9526 -214464.3971 18684.9879 107.8302 0.0000 33653.8311 -157834.6027 291.8635 -191488.4338 -157748.7671 290.6204 131.2446 162.2850 557017.1881 37.7705 38.0675 PRESSURE: 142200 -275.569 117.628 27.5795 169.91 -45.838 17.4272 92.242 7.06984 145.304 GPRESSURE: 142200 -225.766 80.8934 35.1066 290.074 -60.0942 -25.0592 170.145 39.8902 204.105 PRESSAVG: 142200 -110.554 6.22919 17.9967 0.360911 27.7832 117.165 56.0558 83.7285 -4.21281 GPRESSAVG: 142200 -112.688 10.0917 24.8633 -0.633241 22.6698 117.618 57.0268 84.0708 3.18257 TIMING: 142200 CPU: 374.252, 0.0025581/step Wall: 374.252, 0.0025581/step, 0 hours remaining, 207.351562 MB of memory in use. ENERGY: 142200 590.8014 1724.9803 1753.3660 89.3484 -214296.6490 18462.9251 108.9048 0.0000 33781.6665 -157784.6565 292.9721 -191566.3230 -157702.5597 291.8193 -58.7010 -27.2517 557024.5599 -28.9947 -28.9454 TCL: Setting parameter langevintemp to 296 TCL: Setting parameter langevinpistontemp to 296 TCL: Running for 600 steps PRESSURE: 142200 -278.422 114.024 27.045 166.306 -46.0227 21.1958 91.7077 10.8388 140.159 GPRESSURE: 142200 -227.514 81.4121 34.3251 290.593 -60.6045 -25.2726 169.364 39.6772 203.719 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 142200 590.8014 1724.9803 1753.3660 89.3484 -214296.6490 18462.9250 108.9048 0.0000 33780.6449 -157785.6782 292.9633 -191566.3231 -157693.8495 292.9633 -61.4284 -28.1332 557024.5599 -61.4284 -28.1332 PRESSURE: 142240 98.7947 -170.264 56.5915 -112.19 24.4355 -1.82462 117.602 -14.2745 83.8133 GPRESSURE: 142240 202.83 -116.89 35.3996 -80.5242 29.7567 -79.7967 158.709 59.1566 78.0004 PRESSAVG: 142240 35.3025 22.0276 63.8206 91.0979 -65.2337 65.0751 120.72 53.4909 37.6428 GPRESSAVG: 142240 34.9521 23.58 65.8811 85.8404 -62.4413 63.1147 126.492 55.1705 35.3601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142240 CPU: 374.36, 0.00255422/step Wall: 374.36, 0.00255421/step, 0.000397322 hours remaining, 207.351562 MB of memory in use. ENERGY: 142240 597.7001 1719.2979 1765.5106 88.6501 -214545.2474 18825.5606 112.2473 0.0000 33689.0452 -157747.2356 292.1689 -191436.2809 -157656.7340 292.0901 69.0145 103.5289 557729.7028 2.5706 2.6236 PRESSURE: 142280 10.3253 55.331 -15.1101 48.9211 124.811 -93.3682 36.3736 -132.342 -253.111 GPRESSURE: 142280 66.1455 32.8941 7.74771 36.7158 140.444 -68.1323 -0.0170834 -101.427 -228.462 PRESSAVG: 142280 -45.9457 31.562 38.4325 67.869 54.6838 2.90102 99.9922 -26.3101 -76.2416 GPRESSAVG: 142280 -44.5747 18.9534 34.9822 70.1979 54.7416 7.81001 91.7898 -34.67 -76.5474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142280 CPU: 374.462, 0.00255673/step Wall: 374.462, 0.00255673/step, 0.000369306 hours remaining, 207.351562 MB of memory in use. ENERGY: 142280 576.8621 1727.8784 1769.6135 98.2875 -214198.8218 18594.7279 113.4795 0.0000 33695.9295 -157622.0435 292.2286 -191317.9730 -157536.9890 291.7290 -39.3251 -7.2907 558497.8510 -22.5012 -22.1269 PRESSURE: 142320 269.125 49.7361 54.2177 -28.3997 -45.0308 -47.8088 2.48686 -56.2458 49.2293 GPRESSURE: 142320 310.748 38.615 41.9738 -0.549663 0.985776 -87.8724 -3.88543 -44.2051 62.786 PRESSAVG: 142320 178.17 33.6524 -11.5359 -13.8697 -34.9542 -51.2381 -11.5311 -73.7422 -40.5819 GPRESSAVG: 142320 173.747 41.4666 -14.5281 -7.61342 -31.0107 -53.0572 -6.40652 -74.0108 -39.7682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142320 CPU: 374.565, 0.00256297/step Wall: 374.565, 0.00256297/step, 0.000341729 hours remaining, 207.351562 MB of memory in use. ENERGY: 142320 583.9252 1704.8822 1769.8398 97.8883 -214528.9924 18799.5189 106.2394 0.0000 33846.6730 -157620.0256 293.5359 -191466.6986 -157527.5153 292.7387 91.1078 124.8398 557688.5983 34.2112 34.3226 PRESSURE: 142360 91.9837 62.2038 36.7351 -52.9449 -74.5942 36.5448 -17.0345 70.5909 -13.4294 GPRESSURE: 142360 123.516 126.296 69.1047 -113.577 -59.4523 -2.36483 -5.44293 149.91 39.7106 PRESSAVG: 142360 29.842 38.7454 28.718 -70.0325 -1.75189 1.13192 -24.8503 10.1629 20.8055 GPRESSAVG: 142360 35.4051 42.4723 28.0569 -77.5824 -8.29436 -3.08896 -19.4618 10.6769 20.0662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142360 CPU: 374.667, 0.00256367/step Wall: 374.667, 0.00256368/step, 0.000313338 hours remaining, 207.351562 MB of memory in use. ENERGY: 142360 595.9527 1701.6820 1763.1902 93.2047 -214243.1798 18618.6809 112.3858 0.0000 33731.4743 -157626.6092 292.5368 -191358.0835 -157531.7403 292.2101 1.3200 34.5916 558452.0431 16.2985 15.7257 PRESSURE: 142400 216.223 124.903 -97.1527 8.54368 257.336 -72.6124 -114.289 -0.313418 -115.638 GPRESSURE: 142400 263.045 124.087 -61.1864 -10.1132 275.379 -118.225 -162.983 16.6046 -74.5026 PRESSAVG: 142400 22.5561 26.9497 61.4583 -86.0307 -58.1295 -9.74533 27.8958 46.3005 -70.2579 GPRESSAVG: 142400 21.3808 17.3718 57.674 -76.2189 -58.2155 -9.0667 28.5946 48.0967 -69.6188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142400 CPU: 374.77, 0.00256752/step Wall: 374.77, 0.00256752/step, 0.00028528 hours remaining, 207.351562 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: 142400 564.6525 1737.7101 1773.6794 95.9261 -214196.6658 18626.2975 119.9497 0.0000 33740.7275 -157537.7230 292.6171 -191278.4505 -157448.1109 292.2393 119.3072 154.6405 557847.0387 -35.2771 -35.4845 PRESSURE: 142440 -14.4385 -71.3411 -1.79149 -156.791 228.523 -81.284 19.8114 -16.6704 65.9064 GPRESSURE: 142440 67.3768 59.8229 -2.50467 -116.11 229.279 -55.8925 -2.00301 -79.3879 93.0312 PRESSAVG: 142440 99.5048 -6.19214 -64.9559 -106.709 83.6847 -130.846 -68.4142 -60.352 -15.0615 GPRESSAVG: 142440 95.4877 -3.11514 -63.8908 -107.45 86.4214 -133.131 -70.273 -59.5122 -13.9672 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142440 CPU: 374.872, 0.00255921/step Wall: 374.872, 0.00255921/step, 0.000255921 hours remaining, 207.351562 MB of memory in use. ENERGY: 142440 592.1963 1722.4236 1755.2424 97.6119 -214235.8649 18538.0705 112.4443 0.0000 33933.6486 -157484.2272 294.2902 -191417.8759 -157387.2202 293.1073 93.3305 129.8958 557346.0147 56.0427 55.9806 PRESSURE: 142480 -109.407 158.937 39.0018 123.941 -209.544 32.86 -11.1738 95.8649 -136.788 GPRESSURE: 142480 -45.6869 221.073 32.5161 97.326 -186.614 58.1777 -74.4482 79.327 -116.643 PRESSAVG: 142480 -71.3238 81.8957 67.0894 20.6155 20.8372 59.6389 60.5772 127.09 -21.9309 GPRESSAVG: 142480 -71.0472 72.1035 73.1379 15.891 21.7012 58.2278 54.7158 135.036 -24.8045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142480 CPU: 374.974, 0.00254833/step Wall: 374.974, 0.00254833/step, 0.000226518 hours remaining, 207.351562 MB of memory in use. ENERGY: 142480 559.8753 1807.8997 1766.1098 103.9217 -213856.2007 18362.1823 105.0875 0.0000 33784.6718 -157366.4526 292.9982 -191151.1244 -157282.0028 293.2633 -151.9128 -116.3147 559069.4805 -24.1392 -24.7168 PRESSURE: 142520 -101.072 97.319 -148.329 57.2148 76.4342 139.195 -230.982 125.875 129.889 GPRESSURE: 142520 -81.5983 160.57 -31.8525 21.6894 147.561 41.8744 -217.767 105.974 140.199 PRESSAVG: 142520 -108.742 42.3876 1.06242 10.2519 91.8681 58.4913 -76.5345 94.7401 -32.4222 GPRESSAVG: 142520 -107.538 47.2101 -4.50377 11.0541 89.918 60.9413 -72.4849 90.3015 -31.9913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142520 CPU: 375.076, 0.00254539/step Wall: 375.076, 0.00254539/step, 0.000197975 hours remaining, 207.351562 MB of memory in use. ENERGY: 142520 557.7474 1756.1955 1752.1493 92.3325 -214048.7310 18521.4903 100.9248 0.0000 33769.4631 -157498.4282 292.8663 -191267.8913 -157407.8546 293.6453 35.0839 68.7206 558310.0083 -16.4321 -16.5370 PRESSURE: 142560 134.518 240.682 -4.0166 175.529 9.52413 104.532 -22.3333 29.9361 -1.73813 GPRESSURE: 142560 163.744 196.169 67.8188 164.858 81.3744 71.0511 -133.615 -67.3726 0.481413 PRESSAVG: 142560 80.0677 141.573 72.8491 74.4192 -151.708 60.4896 27.2215 -6.47474 17.0752 GPRESSAVG: 142560 84.8592 151.215 73.8326 67.075 -153.761 67.8648 23.3684 -12.3212 13.6588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142560 CPU: 375.179, 0.00256458/step Wall: 375.179, 0.00256458/step, 0.000170972 hours remaining, 207.351562 MB of memory in use. ENERGY: 142560 580.9158 1751.5247 1769.1307 101.2555 -214007.0800 18513.7649 113.2741 0.0000 33702.3133 -157474.9011 292.2839 -191177.2145 -157383.7188 292.9792 47.4346 81.8664 558238.3933 -18.1883 -18.4142 PRESSURE: 142600 156.053 6.89388 -188.553 55.3106 -206.802 -91.8463 -149.378 -126.648 -86.2478 GPRESSURE: 142600 184.924 -142.06 -147.196 -2.79011 -138.969 -118.901 -71.1189 -135.431 -85.2541 PRESSAVG: 142600 -24.1762 112.754 -30.8018 114.993 34.6306 32.8553 -25.9006 -19.7256 11.9554 GPRESSAVG: 142600 -35.5551 108.211 -24.1192 122.45 35.2394 23.9594 -29.1008 -7.01113 21.4264 TIMING: 142600 CPU: 375.281, 0.00256848/step Wall: 375.281, 0.00256848/step, 0.000142693 hours remaining, 207.351562 MB of memory in use. ENERGY: 142600 586.9282 1711.3694 1770.9829 99.4278 -214193.5547 18555.7023 111.9519 0.0000 33890.1255 -157467.0668 293.9127 -191357.1923 -157373.0557 293.4418 -45.6655 -13.0995 557518.8836 7.4699 7.0369 PRESSURE: 142640 7.75351 33.5455 -112.659 52.9138 -141.907 75.2661 -68.429 55.6508 -131.431 GPRESSURE: 142640 50.0659 80.7173 -109.043 24.0693 -134.993 97.2539 -189.748 -2.24276 -75.8411 PRESSAVG: 142640 78.5269 -86.7643 -120.037 -51.3983 -22.0211 -10.6528 -68.5149 -28.0368 -72.6413 GPRESSAVG: 142640 83.7215 -75.2405 -129.713 -53.8842 -22.4647 -7.55062 -66.2009 -35.7474 -76.9145 TIMING: 142640 CPU: 375.384, 0.00257475/step Wall: 375.384, 0.00257475/step, 0.000114433 hours remaining, 207.351562 MB of memory in use. ENERGY: 142640 582.2970 1711.4303 1764.7952 98.5115 -213863.6536 18342.0980 99.6596 0.0000 33736.6615 -157528.2004 292.5818 -191264.8620 -157430.4463 292.7728 -88.5284 -53.5893 557826.2843 -5.3785 -5.2192 PRESSURE: 142680 -120.879 -29.7122 -125.64 -34.8618 -263.977 -195.164 -82.7981 -175.488 -229.88 GPRESSURE: 142680 -12.0039 -42.1384 -101.09 -32.3364 -267.735 -125.116 -70.3129 -232.971 -236.522 PRESSAVG: 142680 129.864 -96.0035 -38.2792 -91.2492 55.0941 -9.03293 10.2556 -10.8912 -74.4883 GPRESSAVG: 142680 129.001 -97.842 -32.2318 -100.348 51.8058 -4.69553 2.98134 -9.34958 -71.3508 TIMING: 142680 CPU: 375.486, 0.00255352/step Wall: 375.486, 0.00255352/step, 8.51174e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 142680 604.2484 1686.3805 1790.2121 108.4415 -213754.9725 18297.6158 108.2407 0.0000 33697.0930 -157462.7405 292.2387 -191159.8335 -157367.3296 292.3582 -204.9119 -172.0871 558505.8853 36.8234 36.4852 PRESSURE: 142720 -254.635 -59.1932 71.2224 -142.455 120.719 179.967 96.517 196.813 112.613 GPRESSURE: 142720 -236.44 -53.9875 96.1491 -217.04 144.169 160.374 104.254 257.645 155.202 PRESSAVG: 142720 -7.18028 -46.0336 -65.041 -73.8651 -20.9233 49.2795 -42.3987 69.4189 13.7555 GPRESSAVG: 142720 -2.55446 -56.1117 -66.4399 -70.3911 -19.9447 45.6842 -35.0097 72.032 8.00626 TIMING: 142720 CPU: 375.589, 0.00257091/step Wall: 375.589, 0.00257091/step, 5.71313e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 142720 577.3166 1720.5391 1778.4680 104.0912 -213969.2144 18567.2759 112.2919 0.0000 33616.0228 -157493.2088 291.5356 -191109.2316 -157402.0024 292.0230 -7.1008 20.9770 558025.3333 -4.7827 -4.8310 PRESSURE: 142760 -103.555 33.7211 -99.5674 -108.162 -288.996 160.561 -65.5627 143.637 -131.278 GPRESSURE: 142760 -8.31615 90.3716 -94.8753 -142.441 -307.988 275.871 -88.757 70.348 -109.918 PRESSAVG: 142760 68.3627 56.1572 -12.0037 -68.4624 -70.3122 89.6026 22.1461 83.7543 41.3465 GPRESSAVG: 142760 65.3553 55.6998 -10.8946 -61.4996 -70.8421 87.0647 21.0669 86.7671 44.2877 TIMING: 142760 CPU: 375.692, 0.00256378/step Wall: 375.692, 0.00256378/step, 2.84864e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 142760 573.5338 1679.4318 1766.9837 102.6143 -213766.9737 18315.6685 108.4241 0.0000 33698.6438 -157521.6735 292.2521 -191220.3174 -157431.4906 292.4304 -174.6096 -142.0740 558531.0017 13.1323 12.9336 PRESSURE: 142800 -122.903 -78.9733 -120.63 -185.867 -67.7354 13.4248 -113.149 10.0519 82.4714 GPRESSURE: 142800 -16.7911 -124.767 -190.43 -160.655 -57.1702 -23.1185 -62.624 -43.3099 82.2575 PRESSAVG: 142800 -44.1615 34.0844 -66.6989 -99.5693 -69.0807 -12.1971 -39.3753 -25.292 -47.0101 GPRESSAVG: 142800 -44.6766 35.0175 -65.9074 -98.3641 -67.5499 -22.1787 -32.7351 -34.9485 -47.6752 TIMING: 142800 CPU: 375.794, 0.00255618/step Wall: 375.794, 0.00255618/step, 0 hours remaining, 207.351562 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: 142800 560.0247 1677.7830 1777.0668 99.6646 -213669.7272 18320.3109 112.7956 0.0000 33677.9242 -157444.1573 292.0724 -191122.0816 -157354.2279 292.2886 -36.0558 2.7654 559375.1568 -53.4175 -53.3006 TCL: Setting parameter langevintemp to 297 TCL: Setting parameter langevinpistontemp to 297 TCL: Running for 600 steps PRESSURE: 142800 -118.151 -76.4276 -120.503 -183.321 -59.1149 12.5399 -113.022 9.16665 86.3653 GPRESSURE: 142800 -15.9757 -124.74 -190.387 -160.629 -57.0971 -23.1793 -62.5818 -43.371 81.4006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142800 560.0247 1677.7830 1777.0668 99.6646 -213669.7279 18320.3109 112.7956 0.0000 33676.9070 -157445.1753 292.0636 -191122.0823 -157357.5618 292.0636 -30.3001 2.7759 559375.1568 -30.3001 2.7759 PRESSURE: 142840 -172.908 -14.1617 65.6515 17.0988 -53.5434 -5.47712 54.1105 -24.7342 -10.2856 GPRESSURE: 142840 -83.5451 -56.1932 94.3992 45.5863 -32.4246 -90.7402 1.72199 30.4719 -20.8318 PRESSAVG: 142840 -136.457 104.869 1.90245 67.2925 -9.95543 -56.7252 -16.5121 -60.5185 85.3129 GPRESSAVG: 142840 -134.933 108.299 -8.64611 66.7011 -13.2905 -46.4608 -18.3139 -63.3938 86.1916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142840 CPU: 375.903, 0.00257542/step Wall: 375.903, 0.00257542/step, 0.00040062 hours remaining, 207.351562 MB of memory in use. ENERGY: 142840 574.8318 1698.7528 1760.5126 108.3538 -214197.7489 18577.4052 105.5380 0.0000 33914.9907 -157457.3640 294.1284 -191372.3548 -157361.2406 293.0992 -78.9123 -45.6005 558824.0408 -20.3666 -20.6774 PRESSURE: 142880 -52.7204 -79.9228 29.8197 25.6656 -89.8028 -164.476 59.8403 -194.545 369.036 GPRESSURE: 142880 -24.7498 -22.2621 36.6878 -8.3906 -67.2724 -224.527 42.7097 -211.534 413.172 PRESSAVG: 142880 -36.0124 -3.57759 113.987 68.5005 -53.0809 -76.1732 133.63 -105.417 88.9838 GPRESSAVG: 142880 -37.2241 -3.99841 115.238 71.3026 -48.4274 -78.1328 136.017 -95.6592 85.2476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142880 CPU: 376.006, 0.0025704/step Wall: 376.006, 0.0025704/step, 0.00037128 hours remaining, 207.351562 MB of memory in use. ENERGY: 142880 587.4262 1680.1077 1777.8169 91.1138 -214036.0105 18757.0129 113.2228 0.0000 33637.6000 -157391.7103 291.7227 -191029.3103 -157299.4736 293.3034 75.5042 107.0498 559202.9982 -0.0365 -0.1346 PRESSURE: 142920 -171.068 -49.3421 -164.964 94.9469 164.573 -1.69237 -139.56 -30.1484 236.337 GPRESSURE: 142920 -185.432 -52.6256 -188.496 168.683 215.049 9.58551 -45.9879 -81.2866 293.977 PRESSAVG: 142920 -181.196 58.0527 -95.7121 195.932 -54.264 27.1216 -63.302 -0.860346 201.217 GPRESSAVG: 142920 -178.709 56.4098 -86.6294 191.175 -60.5028 27.9353 -70.3744 -2.04317 205.524 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142920 CPU: 376.108, 0.00256797/step Wall: 376.108, 0.00256797/step, 0.000342396 hours remaining, 207.351562 MB of memory in use. ENERGY: 142920 596.9203 1666.4307 1767.4590 80.4451 -214510.5480 19049.4058 112.5605 0.0000 33805.3206 -157432.0062 293.1773 -191237.3268 -157343.7968 293.3370 76.6138 107.8645 559188.5384 -11.4145 -11.2295 PRESSURE: 142960 -120.147 -225.989 -103.674 -137.948 458.376 -85.777 -65.6613 -101.533 39.3606 GPRESSURE: 142960 -84.5309 -171.421 -81.4672 -124.627 450.228 -148.937 -61.0641 -54.4043 111.772 PRESSAVG: 142960 -109.553 -83.2436 25.9599 37.7524 118.034 34.5292 45.4881 10.2427 28.8096 GPRESSAVG: 142960 -113.711 -83.5708 18.8975 37.7704 119.5 35.4436 54.5467 3.20199 31.8615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142960 CPU: 376.21, 0.00255475/step Wall: 376.21, 0.00255475/step, 0.000312247 hours remaining, 207.351562 MB of memory in use. ENERGY: 142960 556.5131 1719.0543 1746.8901 92.4389 -214359.3415 18953.5037 105.5403 0.0000 33729.9016 -157455.4995 292.5232 -191185.4011 -157363.4288 293.0539 125.8630 159.1561 559884.0221 12.4301 12.5502 PRESSURE: 143000 -337.169 -84.6951 -94.858 -158.537 -521.705 58.4919 -30.5456 77.7342 -152.232 GPRESSURE: 143000 -309.795 -103.144 -122.392 -111.538 -486.361 93.3378 -20.7948 72.1647 -124.721 PRESSAVG: 143000 -31.6911 57.4917 -85.7271 68.9225 -22.2926 -3.84406 -34.5661 -6.34699 -39.5578 GPRESSAVG: 143000 -34.0835 56.339 -84.9887 74.3243 -20.3835 -7.75282 -42.4566 -3.12933 -40.4535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143000 CPU: 376.314, 0.00259477/step Wall: 376.314, 0.00259477/step, 0.000288308 hours remaining, 207.351562 MB of memory in use. ENERGY: 143000 617.2667 1683.1837 1780.3931 94.0692 -213782.4116 18350.4198 113.6563 0.0000 33683.8471 -157459.5757 292.1238 -191143.4228 -157362.2184 292.8202 -337.0350 -306.9590 560760.5358 -31.1805 -31.6402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143040 -190.065 -80.5041 -10.7015 -319.563 -113.412 44.0727 48.8809 105.352 -158.365 GPRESSURE: 143040 -146.731 -59.7275 -9.08574 -251.208 -125.077 -30.8462 46.1645 118.53 -94.02 PRESSAVG: 143040 27.1666 11.9828 25.6401 -161.472 50.8114 3.35078 94.1575 46.0664 27.3238 GPRESSAVG: 143040 26.2707 17.1923 35.3701 -179.042 52.8008 1.85327 95.1075 44.3962 25.716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143040 CPU: 376.461, 0.00367535/step Wall: 376.461, 0.00367535/step, 0.000367535 hours remaining, 207.351562 MB of memory in use. ENERGY: 143040 602.6006 1684.2545 1753.7191 91.2159 -214095.8670 18573.1292 114.9698 0.0000 33828.2678 -157447.7100 293.3763 -191275.9779 -157358.8313 293.4552 -153.9476 -121.9426 559470.3871 35.1006 34.9292 PRESSURE: 143080 9.56315 -97.7543 54.6826 -317.273 155.519 -161.062 87.6485 -163.483 23.5123 GPRESSURE: 143080 28.2872 -157.941 61.7 -247.169 142.725 -167.714 40.9326 -119.141 108.572 PRESSAVG: 143080 -44.7254 107.967 41.8124 -146.322 47.1363 8.1275 95.8456 43.1632 110.218 GPRESSAVG: 143080 -39.4751 100.651 32.4511 -129.174 45.903 7.18907 95.5084 46.3318 106.527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143080 CPU: 376.564, 0.00257197/step Wall: 376.564, 0.00257197/step, 0.000228619 hours remaining, 207.351562 MB of memory in use. ENERGY: 143080 607.0830 1707.3650 1762.3821 111.0108 -214158.2252 18613.1652 112.7103 0.0000 33770.5090 -157473.9998 292.8754 -191244.5088 -157385.9755 293.5294 62.8648 93.1947 558484.1922 37.5430 37.6515 PRESSURE: 143120 -122.048 99.0582 -34.5586 78.5089 146.413 93.5043 -23.3891 62.2394 154.99 GPRESSURE: 143120 -122.261 75.7967 -152.46 53.0902 199.437 80.8723 -0.356641 54.4398 205.42 PRESSAVG: 143120 -30.6614 -12.5143 31.9949 -123.152 -55.9147 -92.2878 50.1168 -115.631 16.7763 GPRESSAVG: 143120 -34.4341 -13.424 34.9313 -128.587 -64.2952 -80.643 47.1528 -118.891 28.5184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143120 CPU: 376.666, 0.00255705/step Wall: 376.666, 0.00255705/step, 0.000198882 hours remaining, 207.351562 MB of memory in use. ENERGY: 143120 567.0563 1683.6899 1759.9569 92.2266 -214584.3494 18727.4308 104.1251 0.0000 34095.1064 -157554.7572 295.6904 -191649.8636 -157461.3310 293.2756 59.7849 94.1988 558342.0758 -23.2666 -23.4036 PRESSURE: 143160 -269.748 -153.152 24.508 -84.5061 -311.597 -22.6352 -12.7665 -31.3228 -30.1067 GPRESSURE: 143160 -303.435 -128.334 -37.041 -68.9094 -295.324 -84.7591 9.45714 -70.6156 76.2973 PRESSAVG: 143160 -99.9946 -86.9187 48.7242 -58.7688 -151.856 97.7814 25.208 73.4322 192.429 GPRESSAVG: 143160 -96.7069 -81.153 49.1144 -57.2974 -144.206 88.2514 23.8577 76.0294 182.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143160 CPU: 376.769, 0.00256521/step Wall: 376.769, 0.00256521/step, 0.000171014 hours remaining, 207.351562 MB of memory in use. ENERGY: 143160 586.3673 1645.5506 1765.6600 98.1840 -213682.4949 18324.2274 107.6984 0.0000 33724.5078 -157430.2993 292.4764 -191154.8072 -157342.1498 293.4348 -203.8173 -174.1536 559196.6205 -19.8075 -19.3223 PRESSURE: 143200 -289.044 115.54 142.19 219.934 -4.66924 -69.2813 144.321 -75.7883 -137.382 GPRESSURE: 143200 -307.809 86.225 101.037 216.845 43.6007 -66.3408 205.128 -107.423 -61.8878 PRESSAVG: 143200 -227.544 105.384 10.8271 186.773 -5.83872 -109.863 -12.8852 -122.256 140.436 GPRESSAVG: 143200 -228.742 106.779 4.32572 188.727 -7.68919 -102.752 -15.8611 -129.001 144.604 TIMING: 143200 CPU: 376.872, 0.00257498/step Wall: 376.872, 0.00257498/step, 0.000143054 hours remaining, 207.351562 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: 143200 624.3617 1704.1637 1745.7487 106.0458 -213793.8684 18518.3365 105.6187 0.0000 33632.9033 -157356.6900 291.6820 -190989.5933 -157265.7335 293.5791 -143.6987 -108.6988 559007.0544 -30.9821 -30.6089 PRESSURE: 143240 268.191 -7.3121 -48.665 63.5339 -179.099 125.555 -11.2475 115.251 -128.438 GPRESSURE: 143240 289.857 -104.789 -20.3879 85.033 -131.749 40.0264 -129.687 111.89 -104.038 PRESSAVG: 143240 45.7653 105.003 15.6264 187.262 31.0694 29.1524 37.4408 22.7639 -9.36095 GPRESSAVG: 143240 49.7288 98.809 25.1278 189.198 31.7934 25.8833 46.1733 28.1958 -13.2524 TIMING: 143240 CPU: 376.975, 0.00257021/step Wall: 376.975, 0.00257021/step, 0.000114232 hours remaining, 207.351562 MB of memory in use. ENERGY: 143240 604.9371 1624.5753 1779.5364 109.6421 -214132.3946 18588.5425 108.0551 0.0000 33951.2558 -157365.8503 294.4429 -191317.1061 -157269.3696 293.4661 -13.1156 18.0230 559038.2409 22.4913 22.7566 PRESSURE: 143280 97.6904 -27.3407 -92.8837 114.954 89.628 -121.922 12.3012 -100.729 -47.8302 GPRESSURE: 143280 119.149 -32.3609 -57.778 59.9561 165.042 -129.636 -21.0141 -54.8215 -47.8613 PRESSAVG: 143280 -14.7 40.9758 -49.3814 149.686 -8.93967 -70.5942 30.6312 -70.0501 9.27502 GPRESSAVG: 143280 -15.3838 40.8882 -52.6279 139.081 -12.5723 -73.784 19.107 -72.3357 12.7267 TIMING: 143280 CPU: 377.077, 0.00255803/step Wall: 377.077, 0.00255803/step, 8.52678e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 143280 643.8201 1727.1674 1769.0155 98.5065 -214020.1556 18742.5392 120.8415 0.0000 33557.9851 -157360.2804 291.0322 -190918.2654 -157274.1802 293.2552 46.4960 78.7764 559432.9990 -4.7882 -5.0765 PRESSURE: 143320 100.78 -76.4459 143.419 31.1587 60.949 89.24 173.731 117.252 44.1736 GPRESSURE: 143320 124.525 -100.211 112.486 9.45368 77.2348 44.6122 171.716 -18.863 104.72 PRESSAVG: 143320 60.4433 -63.5948 76.7388 68.2778 35.8154 -92.6348 138.928 -64.4813 -16.4659 GPRESSAVG: 143320 63.075 -64.0283 80.7975 81.8666 37.3296 -87.0818 141.47 -57.5224 -19.9366 TIMING: 143320 CPU: 377.18, 0.00257202/step Wall: 377.18, 0.00257202/step, 5.71561e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 143320 583.6754 1671.7794 1776.6818 94.6175 -214381.6001 18849.2097 105.1289 0.0000 33944.4980 -157356.0094 294.3843 -191300.5074 -157258.6418 292.4614 68.6341 102.1599 559328.4177 26.5976 26.8227 PRESSURE: 143360 102.844 136.195 32.465 182.105 -84.5166 -26.9465 -32.0721 -24.8144 187.025 GPRESSURE: 143360 187.28 145.779 -62.1723 115.552 -59.7084 8.12435 22.8546 -24.5827 174.805 PRESSAVG: 143360 106.103 8.79272 4.00027 81.5237 -115.401 -12.2821 -17.1468 10.6558 -4.60564 GPRESSAVG: 143360 104.449 10.1455 -2.29544 74.3171 -114.345 -13.6772 -17.6054 6.54018 -4.19489 TIMING: 143360 CPU: 377.282, 0.00255236/step Wall: 377.282, 0.00255236/step, 2.83596e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 143360 582.8434 1673.7370 1769.5700 106.1313 -214144.6255 18746.9293 106.4519 0.0000 33813.1387 -157345.8239 293.2451 -191158.9626 -157256.3366 293.3030 68.4507 100.7922 558941.9071 -4.6346 -4.6968 PRESSURE: 143400 199.288 -19.4213 103.417 51.2666 13.0383 -9.92689 12.2147 -11.7459 -203.158 GPRESSURE: 143400 262.177 4.37946 187.703 33.0099 15.8475 -64.9759 21.1599 33.9646 -170.833 PRESSAVG: 143400 182.048 6.39494 81.1357 64.2429 7.95256 18.7994 -4.86301 17.6526 -60.1691 GPRESSAVG: 143400 179.51 10.0409 84.1372 60.9803 10.6216 11.1046 -5.179 27.2727 -59.2029 TIMING: 143400 CPU: 377.384, 0.00255373/step Wall: 377.384, 0.00255373/step, 0 hours remaining, 207.351562 MB of memory in use. ENERGY: 143400 570.4919 1719.2217 1786.6699 83.9417 -213873.2291 18573.9671 113.5992 0.0000 33672.5637 -157352.7738 292.0259 -191025.3374 -157261.5586 293.3240 3.0558 35.7305 559612.7182 43.2771 43.6430 TCL: Setting parameter langevintemp to 298 TCL: Setting parameter langevinpistontemp to 298 TCL: Running for 600 steps PRESSURE: 143400 199.008 -16.3641 102.873 54.3239 15.1577 -12.809 11.6714 -14.6285 -202.418 GPRESSURE: 143400 261.9 4.19015 187.46 32.8207 15.9864 -65.1989 20.9175 33.7412 -170.67 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 143400 570.4919 1719.2217 1786.6699 83.9417 -213873.2289 18573.9672 113.5992 0.0000 33671.5503 -157353.7869 292.0171 -191025.3371 -157263.9658 292.0171 3.9158 35.7388 559612.7182 3.9158 35.7388 PRESSURE: 143440 -178.515 34.5304 -91.9407 86.1114 -90.7176 139.693 -190.385 76.2713 -154.688 GPRESSURE: 143440 -76.538 23.7728 -82.555 99.5135 -86.9044 189.503 -195.25 26.1151 -160.343 PRESSAVG: 143440 35.7861 -121.129 37.1839 -57.6227 -30.1678 43.494 -60.1211 11.7642 -73.4007 GPRESSAVG: 143440 37.1202 -118.394 36.8568 -63.8379 -35.3886 47.1093 -55.6386 5.16665 -69.4114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143440 CPU: 377.493, 0.00256621/step Wall: 377.493, 0.00256621/step, 0.000399189 hours remaining, 207.351562 MB of memory in use. ENERGY: 143440 570.4209 1662.1427 1789.9866 104.4100 -213739.9923 18258.5322 111.8834 0.0000 33949.4991 -157293.1174 294.4277 -191242.6165 -157200.3784 293.2547 -141.3069 -107.9286 559818.2084 -22.5942 -22.5599 PRESSURE: 143480 67.1416 -1.28787 -148.133 -6.69212 115.106 60.462 -219.702 5.74156 -56.7189 GPRESSURE: 143480 123.756 14.0615 -104.309 48.917 125.978 122.297 -103.986 -123.658 -23.3142 PRESSAVG: 143480 5.03839 -16.8827 -46.1834 3.30416 74.6618 95.8795 -129.535 35.6646 -49.7634 GPRESSAVG: 143480 1.23454 -28.493 -54.5504 23.7138 79.0239 98.8826 -118.775 31.3956 -50.3253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143480 CPU: 377.595, 0.00254717/step Wall: 377.595, 0.00254717/step, 0.000367925 hours remaining, 207.351562 MB of memory in use. ENERGY: 143480 581.7277 1683.1922 1773.5553 99.0793 -213971.3559 18645.7170 110.7191 0.0000 33887.9847 -157189.3805 293.8942 -191077.3652 -157096.4063 292.9273 41.8429 75.4732 559354.8528 9.9789 9.9777 PRESSURE: 143520 -80.6569 105.086 -40.418 101.034 77.8429 26.7931 -155.277 -52.4003 -188.251 GPRESSURE: 143520 -25.5981 163.582 -56.4953 39.4105 111.982 50.2649 -181.383 -111.173 -183.464 PRESSAVG: 143520 -6.67356 46.879 -37.7493 57.9583 -2.33548 17.7669 -120.13 -51.9936 66.6125 GPRESSAVG: 143520 -12.035 54.6303 -38.0747 48.5377 0.93192 12.5182 -129.636 -46.5719 67.7142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143520 CPU: 377.697, 0.00254947/step Wall: 377.697, 0.00254947/step, 0.000339929 hours remaining, 207.351562 MB of memory in use. ENERGY: 143520 574.1939 1673.5890 1773.9473 99.0193 -213729.5794 18414.9764 120.6233 0.0000 33867.4182 -157205.8119 293.7158 -191073.2301 -157108.2816 292.8824 -63.6885 -32.3597 558721.7221 19.2011 18.8704 PRESSURE: 143560 20.7808 -35.1851 15.2579 -92.4271 157.474 -146.135 -57.9094 -221.794 15.9635 GPRESSURE: 143560 52.3848 -71.9899 38.026 37.5685 164.889 -185.252 13.0806 -212.27 79.57 PRESSAVG: 143560 -8.87895 -21.3871 -60.7752 -63.643 47.2881 -31.2042 -172.897 -110.613 -66.9605 GPRESSAVG: 143560 1.71439 -14.8657 -58.2256 -71.6227 42.1426 -28.0754 -167.241 -110.122 -71.3733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143560 CPU: 377.799, 0.00256233/step Wall: 377.799, 0.00256233/step, 0.000313174 hours remaining, 207.351562 MB of memory in use. ENERGY: 143560 580.9462 1734.7046 1775.8061 95.1259 -213954.2388 18668.9456 115.5703 0.0000 33775.6296 -157207.5106 292.9198 -190983.1402 -157113.7684 293.4839 64.7394 98.9480 557735.3623 -9.5171 -9.1721 PRESSURE: 143600 -328.861 -137.247 -74.6942 -213.424 110.896 15.9257 -104.798 -6.85207 76.5832 GPRESSURE: 143600 -281.436 -76.3908 -28.3389 -220.215 164.94 -68.6631 -106.971 20.9131 59.8294 PRESSAVG: 143600 -206.993 -58.8886 -29.06 -128.858 32.1681 -51.8284 -77.4207 -94.0899 147.554 GPRESSAVG: 143600 -211.355 -68.3284 -15.5239 -127.326 32.4672 -51.0584 -88.2679 -82.7297 151.03 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143600 CPU: 377.902, 0.00256145/step Wall: 377.902, 0.00256146/step, 0.000284606 hours remaining, 207.351562 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: 143600 589.0727 1728.0911 1759.3612 96.9784 -213677.7525 18407.2661 113.3513 0.0000 33769.1321 -157214.4996 292.8634 -190983.6317 -157129.8537 293.4592 -47.1274 -18.8888 557872.1517 -9.0901 -9.2859 PRESSURE: 143640 -420.075 214.621 61.3135 205.206 -259.797 38.8775 38.6212 20.4647 -105.893 GPRESSURE: 143640 -408.212 231.307 26.1649 169.004 -220.879 3.89267 96.0795 19.7763 -50.0066 PRESSAVG: 143640 -179.322 47.2493 -61.222 13.2182 85.8946 45.5619 -88.0471 19.6215 7.46919 GPRESSAVG: 143640 -172.25 50.2179 -61.7524 14.499 86.0402 44.2002 -92.2537 0.692559 0.373635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143640 CPU: 378.005, 0.00258191/step Wall: 378.005, 0.00258191/step, 0.000258191 hours remaining, 207.351562 MB of memory in use. ENERGY: 143640 578.9429 1677.0706 1752.8473 97.4529 -213279.8883 18018.9598 121.1301 0.0000 33796.4522 -157237.0326 293.1004 -191033.4848 -157138.7880 293.8346 -261.9216 -226.3661 558886.0096 -28.6527 -28.6119 PRESSURE: 143680 3.67626 -85.0924 31.2017 -78.0386 -128.9 55.5668 5.42037 42.1069 -46.4532 GPRESSURE: 143680 39.9671 -3.17974 24.2976 -106.815 -90.0281 15.8667 -3.13937 29.088 -29.2186 PRESSAVG: 143680 54.993 56.8157 5.53761 48.3505 5.19085 35.189 -13.7623 15.9702 12.8818 GPRESSAVG: 143680 52.6066 55.77 2.63838 43.4338 4.90729 35.3266 -3.22188 22.7591 16.8975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143680 CPU: 378.108, 0.00256791/step Wall: 378.108, 0.00256791/step, 0.000228259 hours remaining, 207.351562 MB of memory in use. ENERGY: 143680 601.9472 1710.8214 1769.1036 97.2453 -213627.4728 18345.1195 113.0561 0.0000 33735.8595 -157254.3203 292.5749 -190990.1798 -157165.1268 293.9769 -57.2257 -26.4266 558323.3852 24.3552 24.8038 PRESSURE: 143720 97.4795 -44.414 -2.22614 3.17249 56.4998 50.8967 -55.4326 65.7378 -118.959 GPRESSURE: 143720 120.937 -114.921 -95.8281 15.4042 49.6542 15.106 7.15684 16.0546 -30.7722 PRESSAVG: 143720 23.8825 -72.5235 24.0024 -30.793 -4.92097 -51.165 -13.0832 -44.3024 -82.5111 GPRESSAVG: 143720 17.9557 -76.2852 21.2046 -23.6287 -4.63157 -54.6778 -13.6779 -51.4623 -77.352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143720 CPU: 378.21, 0.00255769/step Wall: 378.21, 0.00255769/step, 0.000198931 hours remaining, 207.351562 MB of memory in use. ENERGY: 143720 582.6152 1698.3256 1763.4867 93.1988 -213655.4146 18485.2718 110.9573 0.0000 33735.3176 -157186.2417 292.5702 -190921.5593 -157103.0500 293.2898 11.6735 46.6065 558398.1463 -21.1832 -21.3426 PRESSURE: 143760 -197.237 123.955 47.2598 149.061 -159.976 61.2935 -41.9612 48.9266 -187.729 GPRESSURE: 143760 -141.991 75.4445 59.4035 170.357 -85.1529 60.7774 -13.9726 85.2753 -222.205 PRESSAVG: 143760 24.0018 -38.2911 -39.1931 1.50404 -27.0037 17.0671 -117.468 18.2381 -23.234 GPRESSAVG: 143760 21.6211 -33.7611 -35.3034 5.91586 -21.3869 25.6907 -119.535 21.0666 -27.3898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143760 CPU: 378.312, 0.00255383/step Wall: 378.312, 0.00255383/step, 0.000170255 hours remaining, 207.351562 MB of memory in use. ENERGY: 143760 596.5326 1698.7794 1764.0230 96.0669 -213574.5752 18281.4165 105.6375 0.0000 33851.3013 -157180.8179 293.5760 -191032.1191 -157091.5651 293.3406 -181.6475 -149.7827 558665.9717 -8.7453 -9.0519 PRESSURE: 143800 -4.64384 151.353 -12.8399 140.984 -38.5743 113.497 33.3972 81.515 -251.918 GPRESSURE: 143800 -28.6787 206.293 -17.6871 58.4927 28.9989 101.293 7.21492 119.869 -202.88 PRESSAVG: 143800 57.0686 50.6889 -36.3563 41.9102 -125.5 100.22 -63.7421 83.8963 -3.71009 GPRESSAVG: 143800 60.229 50.626 -42.7728 39.5461 -131.717 97.5768 -65.5392 86.7473 -0.546773 TIMING: 143800 CPU: 378.414, 0.00254821/step Wall: 378.414, 0.00254821/step, 0.000141567 hours remaining, 207.351562 MB of memory in use. ENERGY: 143800 592.7560 1679.0026 1758.2434 92.4287 -213495.0929 18269.3050 110.4494 0.0000 33884.3101 -157108.5976 293.8623 -190992.9078 -157013.3796 293.6986 -98.3788 -67.5198 558947.9213 -24.0473 -24.0116 PRESSURE: 143840 -145.693 -42.0726 -25.9809 -34.2199 -167.632 -68.2552 102.419 -105.214 -51.6758 GPRESSURE: 143840 -83.1034 -104.277 28.7437 -43.899 -158.39 -34.7674 78.5885 -38.4029 -18.4131 PRESSAVG: 143840 14.9115 -7.46313 -28.5548 -3.66832 -22.8957 -28.6861 76.4081 -66.5982 -48.592 GPRESSAVG: 143840 15.2414 -11.9878 -30.411 0.698264 -23.4486 -32.1541 82.6281 -65.048 -46.7918 TIMING: 143840 CPU: 378.516, 0.00254479/step Wall: 378.516, 0.00254479/step, 0.000113102 hours remaining, 207.351562 MB of memory in use. ENERGY: 143840 584.5945 1742.4570 1767.5391 96.5047 -213575.5525 18319.1478 114.1371 0.0000 33816.1403 -157135.0321 293.2711 -190951.1724 -157040.6715 293.4568 -121.6669 -86.6355 559327.1537 -18.8587 -18.3330 PRESSURE: 143880 373.792 188.552 -170.877 214.466 184.256 90.9138 -84.2877 43.7091 361.544 GPRESSURE: 143880 416.276 213.462 -157.221 179.495 223.082 113.351 -79.2491 67.9261 387.364 PRESSAVG: 143880 -59.8597 134.365 -50.2056 146.987 36.3144 88.6776 59.6899 44.9687 40.2213 GPRESSAVG: 143880 -54.9852 139.525 -58.4822 147.335 37.476 95.0986 63.1245 39.1971 34.1535 TIMING: 143880 CPU: 378.618, 0.00255447/step Wall: 378.618, 0.00255447/step, 8.51491e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 143880 584.4907 1709.4503 1770.1177 85.1276 -214061.4493 18895.8964 111.7751 0.0000 33809.8375 -157094.7541 293.2164 -190904.5916 -157009.3222 293.6529 306.5308 342.2408 558710.5305 5.5586 5.5481 PRESSURE: 143920 54.1387 123.787 105.707 185.484 -85.8224 223.251 185.994 210.754 -26.4191 GPRESSURE: 143920 97.1864 128.991 95.6327 142.615 -54.0849 223.004 154.923 265.83 0.439988 PRESSAVG: 143920 94.6396 -30.0746 40.7357 21.0806 56.8086 104.587 120.86 76.6673 -0.430573 GPRESSAVG: 143920 93.2232 -22.9864 49.5279 14.3371 55.2122 99.3519 105.055 78.524 2.27967 TIMING: 143920 CPU: 378.721, 0.00256802/step Wall: 378.721, 0.00256802/step, 5.70671e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 143920 580.4075 1678.9064 1768.8657 102.5001 -213564.5734 18381.1660 120.1434 0.0000 33885.1208 -157047.4635 293.8693 -190932.5843 -156953.2614 294.2662 -19.3676 14.5138 559142.6493 50.3392 50.2383 PRESSURE: 143960 96.9709 63.3369 143.961 99.1141 -266.422 -93.5967 203.63 -85.7047 -37.4123 GPRESSURE: 143960 152.605 8.30199 191.722 155.385 -227.48 -99.7426 183.122 -19.8721 -34.2006 PRESSAVG: 143960 98.8864 199.613 155.779 241.842 25.3605 117.726 227.213 114.361 -48.3408 GPRESSAVG: 143960 94.7996 187.68 162.135 237.074 31.0747 113.478 231.06 116.151 -50.0084 TIMING: 143960 CPU: 378.824, 0.00257578/step Wall: 378.824, 0.00257578/step, 2.86198e-05 hours remaining, 207.351562 MB of memory in use. ENERGY: 143960 539.7027 1685.6573 1787.5035 116.8042 -213703.4225 18441.8044 119.2248 0.0000 33906.5991 -157106.1266 294.0556 -191012.7257 -157014.2427 295.4292 -68.9545 -36.3588 559093.4446 25.3020 25.2887 PRESSURE: 144000 -9.94583 25.9104 204.849 57.9824 -61.846 209.132 282.997 219.079 -222.71 GPRESSURE: 144000 -19.8791 -89.3237 189.22 83.3654 -54.3765 192.849 240.119 192.993 -125.832 PRESSAVG: 144000 111.726 65.7479 35.4443 113.841 -111.505 43.7339 109.897 62.7063 -10.6614 GPRESSAVG: 144000 115.803 64.8551 31.3875 115.741 -112.169 49.1324 108.554 49.8512 -14.1435 TIMING: 144000 CPU: 378.928, 0.00259566/step Wall: 378.928, 0.00259566/step, 0 hours remaining, 207.351562 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: 144000 595.0117 1698.0668 1749.2168 99.3266 -213615.4132 18318.3111 112.4861 0.0000 33946.0696 -157096.9245 294.3979 -191042.9941 -156999.5967 294.2011 -98.1674 -66.6958 558850.3747 -3.4802 -3.5030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 299 TCL: Setting parameter langevinpistontemp to 299 TCL: Running for 600 steps PRESSURE: 144000 -10.617 27.9287 205.848 60.0008 -60.0782 209.757 283.996 219.704 -224.956 GPRESSURE: 144000 -19.2123 -89.5411 189.79 83.1481 -54.2812 192.516 240.688 192.659 -125.73 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144000 595.0117 1698.0668 1749.2168 99.3266 -213615.4137 18318.3110 112.4861 0.0000 33945.0524 -157097.9422 294.3891 -191042.9946 -157004.9669 294.3891 -98.5503 -66.4079 558850.3747 -98.5503 -66.4079 PRESSURE: 144040 63.4763 -28.9672 -26.7342 -61.3219 75.381 18.2418 14.0821 -18.6679 102.836 GPRESSURE: 144040 122.54 -62.2535 -14.2629 -39.8756 107.02 27.8168 14.4749 -52.9466 106.585 PRESSAVG: 144040 38.6065 59.3235 80.2974 60.1065 -29.7582 25.1719 151.06 8.44653 86.6756 GPRESSAVG: 144040 33.9365 62.8304 77.3148 63.0159 -32.6399 30.4078 153.253 12.0952 91.6284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144040 CPU: 379.072, 0.00255801/step Wall: 379.072, 0.00255801/step, 0.000397913 hours remaining, 207.351562 MB of memory in use. ENERGY: 144040 568.0364 1706.2478 1761.6342 91.6723 -213577.3221 18545.1821 108.3882 0.0000 33718.2404 -157077.9206 292.4221 -190796.1610 -156982.0571 293.5572 80.5645 112.0485 558793.6185 31.8413 30.9750 LDB: ============= START OF LOAD BALANCING ============== 382.625 LDB: ============== END OF LOAD BALANCING =============== 382.625 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 382.626 PRESSURE: 144080 69.5404 -64.5496 -15.5897 -108.315 -118.361 166.835 -55.0771 146.039 249.145 GPRESSURE: 144080 135.773 33.7402 -18.1243 -72.7272 -93.3516 174.199 -50.3431 110.351 249.251 PRESSAVG: 144080 -19.8662 85.8072 50.874 42.5753 -17.092 27.6268 50.4393 1.22446 8.25186 GPRESSAVG: 144080 -18.5492 100.319 56.3707 31.8517 -21.3716 18.8431 43.2901 8.61714 9.82989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144080 CPU: 379.176, 0.00260713/step Wall: 379.176, 0.00260713/step, 0.000376585 hours remaining, 207.925781 MB of memory in use. ENERGY: 144080 571.7205 1751.6625 1766.0346 94.8120 -213705.5698 18433.9087 112.2676 0.0000 33861.5434 -157113.6205 293.6649 -190975.1639 -157018.9626 292.7558 66.7748 97.2242 558713.1974 -9.5688 -10.0303 PRESSURE: 144120 53.0918 106.597 65.0044 82.2 -10.1468 -39.7205 41.3074 -68.5381 231.466 GPRESSURE: 144120 88.0301 185.884 35.4846 38.4843 24.8497 -0.568463 -5.43159 -142.353 264.395 PRESSAVG: 144120 -21.3387 55.235 12.31 14.3924 -64.7422 -52.859 -43.0002 -77.9443 1.1402 GPRESSAVG: 144120 -21.4669 49.0142 6.92383 13.7709 -59.4725 -54.9049 -40.6642 -74.0592 -2.94412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144120 CPU: 379.278, 0.0025592/step Wall: 379.278, 0.0025592/step, 0.000341227 hours remaining, 207.925781 MB of memory in use. ENERGY: 144120 564.4326 1713.4054 1746.1079 91.6776 -213771.0976 18615.4163 109.0453 0.0000 33840.6363 -157090.3760 293.4835 -190931.0124 -157002.3379 292.7960 91.4704 125.7581 558511.5274 -28.3136 -27.9611 LDB: ============= START OF LOAD BALANCING ============== 382.882 LDB: Largest compute 5788 load 0.018135 is 15.2% of average load 0.119663 LDB: Average compute 0.001335 is 1.1% of average load 0.119663 LDB: TIME 382.886 LOAD: AVG 0.119663 MAX 0.16753 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.926 MB LDB: TIME 382.887 LOAD: AVG 0.119663 MAX 0.16753 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: TIME 382.887 LOAD: AVG 0.119663 MAX 0.16753 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 382.889 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 382.894 PRESSURE: 144160 69.8213 -120.715 128.036 -95.2778 307.537 40.0812 53.8665 50.7706 101.771 GPRESSURE: 144160 134.865 -101.326 172.851 18.5697 273.329 68.9185 30.8341 15.8847 160.315 PRESSAVG: 144160 -65.5711 98.1272 32.9018 90.2645 16.0084 -37.3415 -4.89954 -59.6509 -4.85333 GPRESSAVG: 144160 -64.7764 98.2323 27.2515 103.452 14.1035 -33.3397 -3.15198 -61.7705 -3.92082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144160 CPU: 379.393, 0.0028597/step Wall: 379.393, 0.0028597/step, 0.000349519 hours remaining, 207.347656 MB of memory in use. ENERGY: 144160 613.0766 1723.6816 1768.0458 94.1399 -213898.8854 18689.7786 101.8435 0.0000 33799.8317 -157108.4877 293.1297 -190908.3194 -157017.9345 293.0378 159.7095 189.5031 557876.6126 -18.1387 -18.1979 PRESSURE: 144200 257.503 -156.958 -104.902 -111.798 -10.1263 -346.277 -199.277 -249.387 -2.59695 GPRESSURE: 144200 277.197 -177.014 -129.831 -141.928 29.6746 -304.498 -156.433 -310.624 42.1104 PRESSAVG: 144200 98.0028 -72.1409 -62.7855 -31.221 -27.753 -85.6484 -149.38 -27.4244 64.6119 GPRESSAVG: 144200 100.939 -87.7143 -61.3618 -23.2048 -32.1331 -82.253 -148.044 -32.6848 65.6883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144200 CPU: 379.495, 0.00256111/step Wall: 379.495, 0.00256111/step, 0.000284568 hours remaining, 207.417969 MB of memory in use. ENERGY: 144200 596.9776 1713.4997 1773.4280 96.8555 -213633.1303 18609.8374 100.0417 0.0000 33615.9256 -157126.5646 291.5347 -190742.4902 -157033.8039 293.2028 81.5933 116.3274 557677.1816 44.9539 44.8314 PRESSURE: 144240 -70.9319 -185.485 -103.022 -108.68 -163.37 -168.106 -140.162 -52.2151 67.4969 GPRESSURE: 144240 -40.5598 -212.037 -66.1209 -89.7449 -75.8247 -162.715 -105.545 -30.9366 38.0699 PRESSAVG: 144240 81.9387 -74.6988 -53.3024 -1.16148 -21.7159 -219.755 -129.337 -97.8086 75.9008 GPRESSAVG: 144240 78.7762 -74.4079 -57.0015 -5.51394 -16.2253 -218.42 -125.716 -92.1061 71.9651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144240 CPU: 379.598, 0.00257098/step Wall: 379.598, 0.00257098/step, 0.000257098 hours remaining, 207.417969 MB of memory in use. ENERGY: 144240 597.4795 1669.0864 1775.3934 95.9307 -213567.1220 18292.3801 106.8871 0.0000 33879.5586 -157150.4063 293.8211 -191029.9649 -157059.4035 292.8772 -55.6017 -26.1049 557697.9400 45.3745 44.8387 PRESSURE: 144280 -367.525 35.1105 -68.0462 57.586 -67.8779 127.726 -35.3878 187.117 -326.24 GPRESSURE: 144280 -311.415 13.7311 -18.9327 56.8599 -8.22778 106.565 -29.1849 238.065 -346.929 PRESSAVG: 144280 -75.1982 -14.395 12.4377 33.0632 -19.9356 16.8844 18.2185 98.2384 -75.4069 GPRESSAVG: 144280 -70.898 -13.4012 25.7422 30.1924 -20.9028 9.31739 8.38279 109.147 -77.9036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144280 CPU: 379.7, 0.00256478/step Wall: 379.7, 0.00256478/step, 0.000227981 hours remaining, 207.417969 MB of memory in use. ENERGY: 144280 556.3683 1717.8499 1773.7454 104.7418 -213330.6084 18013.8844 125.0369 0.0000 33986.8978 -157052.0840 294.7520 -191038.9818 -156961.8443 293.2527 -253.8811 -222.1906 558472.4744 -56.8469 -56.5681 PRESSURE: 144320 -389.6 -13.7804 72.582 -76.4685 43.8295 -34.8024 124.28 -5.54913 -25.8813 GPRESSURE: 144320 -349.485 38.2782 51.5145 -57.0706 42.5955 -74.1133 147.565 -15.2621 37.0111 PRESSAVG: 144320 -114.735 54.0522 -22.0486 37.5762 -13.2101 -24.3186 21.3896 25.6207 123.254 GPRESSAVG: 144320 -121.818 67.459 -20.7008 29.3694 -13.9856 -18.2591 20.6493 18.3478 130.413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144320 CPU: 379.803, 0.002568/step Wall: 379.803, 0.002568/step, 0.000199733 hours remaining, 207.417969 MB of memory in use. ENERGY: 144320 564.0809 1691.6797 1769.2766 98.9826 -213558.2156 18383.7107 110.0575 0.0000 33884.9189 -157055.5087 293.8676 -190940.4276 -156956.1583 294.5611 -123.8841 -89.9593 558478.6654 -1.5639 -1.7969 PRESSURE: 144360 75.1582 288.365 65.3982 176.707 -3.37387 71.8466 98.1879 56.8927 59.4976 GPRESSURE: 144360 156.75 264.509 100.504 139.183 51.8391 38.2191 119.125 50.9692 27.85 PRESSAVG: 144360 -99.0213 58.0441 95.4774 -38.755 60.3287 -71.5302 134.314 -75.4784 124.632 GPRESSAVG: 144360 -97.8879 49.473 85.1584 -30.6253 60.0815 -66.591 145.316 -82.9764 122.299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144360 CPU: 379.906, 0.00257036/step Wall: 379.906, 0.00257037/step, 0.000171358 hours remaining, 207.417969 MB of memory in use. ENERGY: 144360 582.3632 1722.6526 1776.1027 94.4821 -214003.5979 18787.0765 100.7474 0.0000 33968.3907 -156971.7827 294.5915 -190940.1734 -156874.4202 294.8451 43.7606 78.8130 557941.6931 28.6464 28.1643 PRESSURE: 144400 -171.428 124.661 2.83003 -13.4851 63.2179 -16.2506 -0.25255 -29.0036 70.1334 GPRESSURE: 144400 -144.281 181.438 90.1843 -16.0935 76.6143 0.3036 -26.3039 -5.56729 141.229 PRESSAVG: 144400 100.544 157.174 42.1994 47.4571 -33.0406 154.543 78.2457 149.145 11.701 GPRESSAVG: 144400 100.563 155.878 35.4589 48.3989 -34.6333 141.862 78.326 162.161 13.864 TIMING: 144400 CPU: 380.009, 0.00258328/step Wall: 380.009, 0.00258328/step, 0.000143516 hours remaining, 207.417969 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: 144400 590.8932 1726.9801 1770.0811 110.7683 -213869.1554 18578.4057 111.7033 0.0000 34045.8004 -156934.5233 295.2628 -190980.3237 -156840.8211 295.4730 -12.6922 24.5209 557778.5479 26.4015 26.5978 PRESSURE: 144440 -55.6657 181.337 -87.8666 42.1561 -85.0234 136.338 -126.966 111.059 241.674 GPRESSURE: 144440 -34.0646 233.65 -38.7838 -2.43354 -39.0234 136.287 -100.534 99.0028 267.675 PRESSAVG: 144440 53.1177 73.6668 114.972 -72.2025 -11.2002 79.0953 72.8431 52.1796 39.8247 GPRESSAVG: 144440 56.572 67.0401 117.184 -71.8953 -13.4257 82.7606 77.8374 40.3543 38.7144 TIMING: 144440 CPU: 380.112, 0.00256687/step Wall: 380.112, 0.00256687/step, 0.000114083 hours remaining, 207.417969 MB of memory in use. ENERGY: 144440 543.2079 1736.2658 1760.4858 94.9384 -213678.3550 18546.6439 115.3869 0.0000 33914.1684 -156967.2578 294.1213 -190881.4262 -156873.7430 294.7881 33.6618 64.8625 558583.1220 27.2474 27.2869 PRESSURE: 144480 -282.316 36.6481 -52.7289 -105.613 -266.269 117.186 -72.2888 66.1691 15.4635 GPRESSURE: 144480 -286.391 119.412 -27.397 -123.5 -220.56 149.714 -131.701 17.9694 75.8611 PRESSAVG: 144480 -50.3382 -4.75373 42.2733 -147.53 -24.2551 155.872 11.9982 120.263 82.9066 GPRESSAVG: 144480 -48.8985 3.67826 50.2807 -150.817 -25.0143 153.832 9.96903 118.769 82.4351 TIMING: 144480 CPU: 380.215, 0.00256771/step Wall: 380.215, 0.00256771/step, 8.55904e-05 hours remaining, 207.417969 MB of memory in use. ENERGY: 144480 578.8764 1705.9838 1750.6334 89.7543 -213399.3635 18157.0377 110.0134 0.0000 34071.7631 -156935.3014 295.4880 -191007.0645 -156843.3508 294.8898 -177.7072 -143.6968 558583.4000 2.7711 2.8407 PRESSURE: 144520 -203.445 86.5629 -39.2835 21.6337 125.947 -55.5746 -14.9112 -129.712 96.0033 GPRESSURE: 144520 -199.719 94.756 -28.9423 -2.18995 157.977 -32.4564 -64.5419 -148.897 162.537 PRESSAVG: 144520 -153.99 -2.564 14.7396 -106.573 67.7003 23.8456 32.4725 -46.8543 67.822 GPRESSAVG: 144520 -158.193 -8.01223 17.3028 -99.4931 70.0073 31.531 22.2261 -44.4027 68.6596 TIMING: 144520 CPU: 380.317, 0.00256682/step Wall: 380.317, 0.00256682/step, 5.70405e-05 hours remaining, 207.417969 MB of memory in use. ENERGY: 144520 596.3366 1751.3271 1751.4930 95.0059 -213574.7298 18422.2669 115.2484 0.0000 33858.8031 -156984.2489 293.6411 -190843.0520 -156897.3487 294.4694 6.1685 40.2649 558717.0859 -6.1558 -6.5088 PRESSURE: 144560 -57.5806 62.8842 -41.8138 85.8141 -176.558 -128.339 -59.4906 -143.629 12.9096 GPRESSURE: 144560 -85.3534 104.648 -72.6899 174.952 -104.999 -153.741 -51.6922 -127.806 74.961 PRESSAVG: 144560 37.5588 47.4452 -82.2182 45.9367 -53.225 -85.0513 -78.0168 -119.232 107.907 GPRESSAVG: 144560 39.8038 56.6609 -90.5135 42.6677 -54.7383 -94.8617 -69.8191 -119.431 107.721 TIMING: 144560 CPU: 380.42, 0.00256841/step Wall: 380.42, 0.00256841/step, 2.85379e-05 hours remaining, 207.417969 MB of memory in use. ENERGY: 144560 590.3991 1701.1118 1741.7894 99.8787 -213483.6943 18216.7463 115.3727 0.0000 33973.4304 -157044.9659 294.6352 -191018.3963 -156952.6015 294.0317 -73.7429 -38.4638 558518.0425 30.7471 30.9287 PRESSURE: 144600 35.7416 9.10077 -48.3372 49.953 -319.626 208.98 -91.7394 230.277 184.095 GPRESSURE: 144600 12.2431 73.3237 -21.9845 28.3452 -260.396 195.431 -119.611 242.347 250.326 PRESSAVG: 144600 4.66757 -55.9314 7.15693 -7.43949 -102.859 6.2805 -28.6458 7.07017 40.7264 GPRESSAVG: 144600 -0.112413 -64.5565 21.4008 -5.71983 -102.168 7.24429 -32.4277 6.10618 44.8412 TIMING: 144600 CPU: 380.522, 0.00255847/step Wall: 380.522, 0.00255847/step, 0 hours remaining, 207.417969 MB of memory in use. ENERGY: 144600 558.6117 1729.4428 1758.9957 94.0223 -213476.0052 18414.0622 113.6097 0.0000 33842.5147 -156964.7460 293.4998 -190807.2608 -156874.5491 293.4131 -33.2630 0.7245 558326.2836 -19.1550 -19.1465 TCL: Setting parameter langevintemp to 300 TCL: Setting parameter langevinpistontemp to 300 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 144600 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 144600 CLOSING COORDINATE DCD FILE Annealing.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 144600 ==================================================== WallClock: 384.733124 CPUTime: 384.733124 Memory: 207.453125 MB [Partition 0][Node 0] End of program Application 48676035 resources: utime ~60361s, stime ~1002s, Rss ~216744, inblocks ~410781, outblocks ~1642203