Charm++> Running on Gemini (GNI) with 20 processes Charm++> static SMSG Charm++> SMSG memory: 98.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> only comm thread send/recv messages Charm++> Cray TLB page size: 8192K Charm++> Running in SMP mode: numNodes 20, 7 worker threads per process Charm++> The comm. thread both sends and receives messages Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Sep-14-128936 CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> cpuaffinity PE-core map : 2-14:2 Charm++> set comm 0 on node 0 to core #0 Charm++> Running on 20 unique compute nodes (16-way SMP). Info: Built with CUDA version 7050 Did not find +devices i,j,k,... argument, using all Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 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 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 0.0296226 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.4336 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_with_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 -1.95766 -0.551184 0.692551 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE 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 1475260928 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_with_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_with_substrate_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS toppar_all36_prot_heme_qwikmd.str Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES 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: 1.38854 Info: Reading pdb file HIVprotease_with_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.195346 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57267 ATOMS Info: 39241 BONDS Info: 24072 ANGLES Info: 8937 DIHEDRALS Info: 561 IMPROPERS Info: 202 CROSSTERMS Info: 0 EXCLUSIONS Info: 835 CONSTRAINTS Info: 55544 RIGID BONDS Info: 116257 DEGREES OF FREEDOM Info: 19667 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19667 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 349457 amu Info: TOTAL CHARGE = 2.40654e-06 e Info: MASS DENSITY = 0.952502 g/cm^3 Info: ATOM DENSITY = 0.0939978 atoms/A^3 Info: ***************************** Info: Reading from binary file Minimization.restart.coor Info: Info: Entering startup at 2.77753 s, 151.254 MB of memory in use Info: Startup phase 0 took 0.000335779 s, 151.277 MB of memory in use Info: ADDED 72107 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0948656 s, 161.789 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 0.0104427 s, 167.633 MB of memory in use Info: Startup phase 3 took 0.000253173 s, 167.73 MB of memory in use Info: Startup phase 4 took 0.00151119 s, 169.688 MB of memory in use Info: Startup phase 5 took 0.000215078 s, 169.918 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 369 ATOMS Info: TORUS A SIZE 24 USING 5 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 19 20 21 22 23 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 0.0518074 s, 174.691 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 0.620519 s, 175.426 MB of memory in use Info: Startup phase 8 took 0.00299317 s, 174.062 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00224721 s, 174.293 MB of memory in use Info: CREATING 6430 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 8 hosts 0 local and 8 remote patches for pe 7 Pe 10 hosts 0 local and 7 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 Pe 7 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 6 remote patches for pe 7 Info: Found 258 unique exclusion lists needing 756 bytes Pe 2 hosts 0 local and 9 remote patches for pe 4 Pe 1 hosts 0 local and 6 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 3 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Info: Startup phase 10 took 0.0276461 s, 178.645 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 0.000431789 s, 178.832 MB of memory in use Info: Startup phase 12 took 0.000101977 s, 178.832 MB of memory in use Info: Finished startup at 3.5909 s, 178.832 MB of memory in use TCL: Running for 600 steps Pe 7 has 0 local and 41 remote patches and 0 local and 184 remote computes. Pe 4 has 0 local and 46 remote patches and 0 local and 184 remote computes. PRESSURE: 0 -4539.17 -49.182 -26.0757 -23.4797 -4504.35 56.2698 -25.3418 48.7762 -4660.3 GPRESSURE: 0 -4492.39 -47.1211 -25.8043 -26.2823 -4462.69 59.3397 -22.1673 55.162 -4614.6 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: 0 168.9403 559.2587 1690.8287 17.8040 -258448.8677 26256.4524 57.3693 0.0000 0.0000 -229698.2143 0.0000 -229698.2143 -229697.6980 0.0000 -4567.9394 -4523.2296 609237.9502 -4567.9394 -4523.2296 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.67388 LDB: ============== END OF LOAD BALANCING =============== 3.67407 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.67589 PRESSURE: 40 846.295 -83.2283 -51.3852 -78.3567 237.774 127.075 -40.3589 113.773 85.0636 GPRESSURE: 40 890.892 -87.1367 -57.4234 -81.4832 280.394 124.68 -33.6975 114.722 132.739 PRESSAVG: 40 369.604 -75.4588 -74.6546 -58.3132 -182.153 132.426 -71.3412 122.759 -315.347 GPRESSAVG: 40 369.721 -76.2327 -74.5923 -58.4658 -181.785 132.271 -70.4626 122.178 -315.347 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.18003, 0.00336227/step Wall: 0.180029, 0.00336227/step, 0.00052302 hours remaining, 192.351562 MB of memory in use. ENERGY: 40 209.1988 701.2744 1711.9915 24.1076 -267765.7217 34454.5550 109.4580 0.0000 1038.3093 -229516.8271 8.9887 -230555.1364 -229517.4994 5.2875 389.7109 434.6750 580525.3219 -42.6321 -42.4705 PRESSURE: 80 1672.63 -87.4211 -52.1291 -84.3356 1144.28 118.418 -43.2125 99.4872 1001.67 GPRESSURE: 80 1726.53 -91.1605 -61.5587 -89.3159 1189.96 121.013 -32.9356 107.465 1057.66 PRESSAVG: 80 496.342 -52.7636 -59.7752 -49.4474 -40.1734 133.406 -46.7054 114.978 -159.109 GPRESSAVG: 80 497.299 -52.4593 -58.7407 -50.0586 -40.2275 132.56 -47.5071 115.721 -158.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.301383, 0.00303383/step Wall: 0.301382, 0.00303383/step, 0.000438219 hours remaining, 192.496094 MB of memory in use. ENERGY: 80 198.0766 699.0036 1716.9601 30.3146 -269073.1286 35532.5822 112.0166 0.0000 1676.1557 -229108.0193 14.5106 -230784.1750 -229108.4476 12.0698 1272.8593 1324.7150 566759.4520 99.0198 99.5395 LDB: ============= START OF LOAD BALANCING ============== 3.91717 LDB: Largest compute 5841 load 0.015671 is 16.6% of average load 0.094292 LDB: Average compute 0.001110 is 1.2% of average load 0.094292 LDB: Partitioning computes with target load 0.009429 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.015671 LDB: ============== END OF LOAD BALANCING =============== 3.92185 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.92631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00312528 s/step 0.0180861 days/ns 193.645 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.97807 LDB: ============== END OF LOAD BALANCING =============== 3.97822 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.97991 PRESSURE: 120 303.083 -75.5679 -19.5351 -76.9917 -66.5853 135.08 -28.4385 119.327 -92.9441 GPRESSURE: 120 354.353 -72.0675 -22.1814 -69.7757 -21.0386 140.796 -29.3779 122.871 -46.949 PRESSAVG: 120 352.474 -79.1253 -47.7425 -78.6573 -67.9416 109.736 -49.2311 94.1828 -194.315 GPRESSAVG: 120 352.596 -78.2924 -50.414 -79.0087 -67.9379 110.823 -47.804 94.2024 -194.31 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.422592, 0.00303024/step Wall: 0.422592, 0.00303024/step, 0.000404031 hours remaining, 194.246094 MB of memory in use. ENERGY: 120 213.2160 685.8157 1715.7606 27.1513 -267379.1519 33688.5288 76.6578 0.0000 2139.3591 -228832.6626 18.5206 -230972.0217 -228832.3784 16.7270 47.8513 95.4550 560301.4649 30.0723 30.1160 PRESSURE: 160 -689.015 -22.3592 8.16508 -45.2392 -624.887 48.8953 -4.82767 32.971 -697.773 GPRESSURE: 160 -626.407 -36.6767 20.4109 -31.38 -579.319 63.0858 -7.11577 33.1373 -656.39 PRESSAVG: 160 95.0095 -38.2336 2.62078 -47.6043 -77.904 96.9735 -9.72774 81.7306 -130.885 GPRESSAVG: 160 95.3437 -37.8001 5.18104 -46.7461 -78.6865 98.1644 -11.6679 81.0183 -130.283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.524576, 0.0025496/step Wall: 0.524576, 0.0025496/step, 0.000311617 hours remaining, 194.445312 MB of memory in use. ENERGY: 160 243.1016 669.0655 1715.1933 28.8130 -266480.8919 32636.3895 80.5046 0.0000 2494.3594 -228613.4650 21.5939 -231107.8244 -228611.8283 20.1565 -670.5587 -620.7054 555388.1186 -37.9263 -37.8751 LDB: ============= START OF LOAD BALANCING ============== 4.18435 LDB: Largest compute 5841 load 0.015127 is 15.9% of average load 0.095182 LDB: Average compute 0.001090 is 1.1% of average load 0.095182 LDB: TIME 4.1878 LOAD: AVG 0.0951821 MAX 0.171621 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 194.445 MB LDB: TIME 4.18916 LOAD: AVG 0.0951821 MAX 0.132023 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 TorusLB MEM: 194.453 MB LDB: ============== END OF LOAD BALANCING =============== 4.19241 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.19719 PRESSURE: 200 124.329 77.6439 33.2924 13.4048 152.785 24.229 55.9726 -6.88485 168.694 GPRESSURE: 200 177.204 78.6109 32.0083 7.7771 199.24 30.8904 65.5775 -13.9565 212.117 PRESSAVG: 200 -17.0012 -12.1801 19.2211 -53.341 4.66508 32.9752 19.014 9.67318 -25.5629 GPRESSAVG: 200 -17.0468 -13.0919 19.8738 -54.1355 5.38015 31.5691 19.2932 10.0511 -26.7013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00255166 s/step 0.0147665 days/ns 194.938 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.639413, 0.00287092/step Wall: 0.639412, 0.00287092/step, 0.000318991 hours remaining, 195.136719 MB of memory in use. ENERGY: 200 226.2463 700.3931 1705.4110 27.6006 -267592.7305 33677.4936 87.6306 0.0000 2740.4507 -228427.5047 23.7243 -231167.9554 -228424.9204 22.7267 148.6027 196.1870 549235.8486 -12.6330 -12.7893 PRESSURE: 240 -142.934 6.47237 16.4142 -99.8017 -56.3656 45.7456 108.208 -15.1137 38.7462 GPRESSURE: 240 -94.3933 -1.25723 26.7136 -103.035 -2.65424 68.0144 90.2144 -10.6906 84.1846 PRESSAVG: 240 -59.5921 74.0617 25.8502 -11.6313 42.4312 19.1014 82.6746 -27.7842 91.8487 GPRESSAVG: 240 -60.7197 73.3656 24.8183 -11.842 42.8352 20.1688 83.5355 -29.5735 92.3102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.741521, 0.0025527/step Wall: 0.74152, 0.0025527/step, 0.00025527 hours remaining, 195.136719 MB of memory in use. ENERGY: 240 208.0692 691.0632 1718.8817 27.9811 -267117.1992 33172.8359 91.7849 0.0000 2946.7407 -228259.8425 25.5102 -231206.5832 -228256.8327 24.6012 -53.5177 -4.2877 547490.0215 24.8959 24.8086 PRESSURE: 280 -257.315 126.522 30.0328 31.9504 -177.198 -38.1598 141.266 -108.345 -178.231 GPRESSURE: 280 -203.455 133.916 39.041 32.6044 -132.694 -29.7292 124.663 -124.303 -129.429 PRESSAVG: 280 -136.527 47.4787 24.8552 -59.2797 27.6481 -16.138 134.523 -83.7327 48.2774 GPRESSAVG: 280 -135.46 47.8144 24.5391 -59.3628 26.9559 -17.4064 134.879 -81.4655 47.5201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 0.843376, 0.00254637/step Wall: 0.843375, 0.00254637/step, 0.000226344 hours remaining, 195.136719 MB of memory in use. ENERGY: 280 235.2074 697.2204 1715.7234 29.6572 -266813.9647 32811.9451 85.3753 0.0000 3135.9840 -228102.8520 27.1485 -231238.8359 -228099.6172 26.3627 -204.2481 -155.1927 546149.3064 -20.2006 -20.3279 LDB: ============= START OF LOAD BALANCING ============== 4.45238 LDB: Largest compute 5788 load 0.018640 is 15.6% of average load 0.119612 LDB: Average compute 0.001366 is 1.1% of average load 0.119612 LDB: TIME 4.45602 LOAD: AVG 0.119612 MAX 0.164567 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 195.137 MB LDB: TIME 4.45641 LOAD: AVG 0.119612 MAX 0.164567 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 195.211 MB LDB: TIME 4.45651 LOAD: AVG 0.119612 MAX 0.164567 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 195.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4.45861 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.4629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00254951 s/step 0.0147541 days/ns 195 MB memory PRESSURE: 320 18.2413 8.93585 9.84636 -40.8376 107.086 13.9442 61.4823 -43.5475 11.6123 GPRESSURE: 320 73.3532 4.63818 15.5172 -35.8012 155.256 10.2645 76.2678 -47.6672 60.4809 PRESSAVG: 320 2.22685 54.0771 31.9521 -15.7244 22.5122 -12.2314 114.012 -74.9687 -14.5444 GPRESSAVG: 320 1.01016 56.0924 32.3319 -17.1044 23.314 -9.7856 113.466 -76.649 -13.998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 0.956232, 0.0028214/step Wall: 0.956231, 0.0028214/step, 0.000219443 hours remaining, 195.203125 MB of memory in use. ENERGY: 320 223.8525 697.2079 1705.6709 30.8831 -266894.5426 32830.4725 79.9706 0.0000 3332.7800 -227993.7050 28.8521 -231326.4850 -227990.0235 28.0290 45.6465 96.3634 544911.9909 3.3982 3.4421 PRESSURE: 360 150.825 -1.48496 9.14034 -31.2561 38.7621 5.14529 15.4287 -36.812 -22.6328 GPRESSURE: 360 210.009 7.27485 17.8621 -28.0245 87.2768 14.7316 20.951 -39.8528 10.6751 PRESSAVG: 360 49.5035 -38.3078 6.48385 -80.9893 19.2789 -27.1112 34.8822 -80.0767 -45.9131 GPRESSAVG: 360 50.2018 -41.352 7.00964 -77.5899 17.9689 -27.6611 34.7984 -81.0564 -45.5042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.05823, 0.00255001/step Wall: 1.05823, 0.00255001/step, 0.000170001 hours remaining, 195.203125 MB of memory in use. ENERGY: 360 213.9171 715.8946 1710.4991 27.2831 -266779.4900 32642.8317 81.3980 0.0000 3489.1607 -227898.5057 30.2059 -231387.6664 -227893.8739 29.5474 55.6515 102.6536 545067.3964 7.6231 7.5555 LDB: ============= START OF LOAD BALANCING ============== 4.71792 LDB: Largest compute 5788 load 0.018598 is 15.5% of average load 0.120068 LDB: Average compute 0.001355 is 1.1% of average load 0.120068 LDB: TIME 4.72143 LOAD: AVG 0.120068 MAX 0.165243 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 195.203 MB LDB: TIME 4.72174 LOAD: AVG 0.120068 MAX 0.165243 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 195.285 MB LDB: TIME 4.72184 LOAD: AVG 0.120068 MAX 0.165243 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 195.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4.72379 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.72831 PRESSURE: 400 -29.8048 -6.82483 31.2518 8.39076 -221.295 25.6612 9.54604 23.7425 -177.49 GPRESSURE: 400 27.5046 3.92086 22.4581 -13.9416 -188.647 16.9761 24.9924 13.887 -127.447 PRESSAVG: 400 76.8061 -13.1559 27.3479 -16.5726 -12.0985 -6.50166 18.874 -26.4569 -39.4753 GPRESSAVG: 400 77.3195 -11.0501 26.2296 -20.8078 -13.3938 -6.68919 19.6132 -23.6441 -39.0285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00255087 s/step 0.014762 days/ns 194.5 MB memory TIMING: 400 CPU: 1.17061, 0.00280938/step Wall: 1.17061, 0.00280938/step, 0.000156077 hours remaining, 194.503906 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: 400 220.0121 704.9184 1716.6937 29.2043 -266486.2379 32287.2754 81.1204 0.0000 3629.7703 -227817.2432 31.4232 -231447.0135 -227811.6440 30.8568 -142.8634 -96.1965 545860.9705 8.4108 8.2991 PRESSURE: 440 -55.2777 -40.3988 -26.0267 -21.3859 -317.039 -53.0812 -83.9298 -44.1243 -253.051 GPRESSURE: 440 -10.6402 -37.4162 -25.6481 -21.7174 -263.919 -58.9223 -64.4827 -48.95 -207.49 PRESSAVG: 440 124.465 -23.6062 8.34059 -5.58437 -74.543 -9.31887 -32.287 -2.58245 -56.3225 GPRESSAVG: 440 124.543 -23.5204 9.20416 -4.02224 -74.0791 -9.94774 -31.1903 -4.21476 -56.89 TIMING: 440 CPU: 1.27205, 0.00253598/step Wall: 1.27205, 0.00253599/step, 0.00011271 hours remaining, 194.761719 MB of memory in use. ENERGY: 440 217.6120 707.2051 1708.8814 30.6288 -266547.3402 32271.5848 78.5649 0.0000 3783.6211 -227749.2421 32.7551 -231532.8632 -227744.9067 32.1666 -208.4557 -160.6832 545868.5810 -2.1336 -2.1421 PRESSURE: 480 61.9013 -53.7574 21.3915 -31.9814 -84.3927 7.65547 -39.6722 16.5635 -115.056 GPRESSURE: 480 90.9127 -40.6017 40.9156 -34.4387 -27.296 21.8793 -39.6053 3.16768 -63.4739 PRESSAVG: 480 62.6953 -35.6257 -21.6098 -14.214 -67.4211 -37.9368 -84.312 -29.0327 -13.2149 GPRESSAVG: 480 61.8185 -35.9865 -20.6176 -12.6773 -66.933 -38.6014 -84.2717 -28.8424 -13.0957 TIMING: 480 CPU: 1.37341, 0.00253402/step Wall: 1.37341, 0.00253402/step, 8.44674e-05 hours remaining, 194.890625 MB of memory in use. ENERGY: 480 226.4312 719.0186 1720.7423 29.1906 -267013.3042 32611.9845 77.9201 0.0000 3922.0574 -227705.9596 33.9536 -231628.0169 -227700.3834 33.3954 -45.8490 0.0476 545213.2540 -5.9802 -6.0701 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00253207 s/step 0.0146532 days/ns 194.891 MB memory PRESSURE: 520 114.594 -17.9849 -25.3036 -15.552 -180.381 -26.2816 -55.2499 -63.2036 -41.4691 GPRESSURE: 520 158.173 8.78537 -33.2828 -17.4673 -127.581 -43.944 -51.6819 -43.977 9.872 PRESSAVG: 520 170.072 -94.8485 -21.5511 -84.5125 -104.272 33.5836 -72.0468 20.256 -28.9298 GPRESSAVG: 520 171.01 -95.6508 -23.932 -86.6418 -104.606 34.8146 -73.8851 19.4868 -29.516 TIMING: 520 CPU: 1.47503, 0.0025406/step Wall: 1.47503, 0.0025406/step, 5.64577e-05 hours remaining, 194.890625 MB of memory in use. ENERGY: 520 224.3702 736.9626 1718.4918 29.5311 -267161.3934 32688.4005 79.2368 0.0000 4024.6984 -227659.7019 34.8421 -231684.4003 -227652.6879 34.3838 -35.7523 13.4883 545006.6623 12.2902 12.2962 PRESSURE: 560 64.3431 -8.0096 -9.95028 -15.714 -72.5736 104.861 55.1861 25.0093 -187.483 GPRESSURE: 560 108.516 -4.11393 -17.4383 -14.2461 -30.9441 109.084 54.585 27.8505 -131.38 PRESSAVG: 560 117.839 -5.00075 -38.2899 -5.63456 -105.016 70.7738 -17.5747 10.0737 -22.6556 GPRESSAVG: 560 117.92 -5.7773 -36.7129 -4.33292 -104.154 71.6521 -18.0661 11.5273 -24.3088 TIMING: 560 CPU: 1.57662, 0.00253972/step Wall: 1.57662, 0.00253972/step, 2.82191e-05 hours remaining, 194.890625 MB of memory in use. ENERGY: 560 221.9094 725.5651 1712.5029 31.3823 -267065.9254 32532.5009 77.9166 0.0000 4147.4032 -227616.7450 35.9044 -231764.1482 -227610.9971 35.3859 -65.2379 -17.9360 544610.5532 -3.2773 -3.5143 PRESSURE: 600 3.51095 21.7495 -13.4698 13.8203 -159.786 26.3834 72.8162 -70.8585 -125.161 GPRESSURE: 600 45.4396 16.984 -10.7394 24.3341 -119.086 20.0156 88.6484 -65.9779 -68.4998 PRESSAVG: 600 173.535 -18.1015 -4.55486 -26.4874 -62.546 27.3387 80.9714 -63.6736 -92.1487 GPRESSAVG: 600 172.863 -18.1116 -4.77097 -28.3484 -63.6137 27.5826 81.8794 -64.4084 -90.2039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00254861 s/step 0.0147489 days/ns 194.891 MB memory TIMING: 600 CPU: 1.67883, 0.0025552/step Wall: 1.67883, 0.0025552/step, 0 hours remaining, 194.890625 MB of memory in use. ENERGY: 600 230.3716 729.8385 1719.8980 30.1717 -267173.6636 32539.5829 79.3968 0.0000 4254.1015 -227590.3027 36.8281 -231844.4042 -227583.6375 36.3675 -93.8118 -47.3820 543545.7035 6.2803 6.3486 TCL: Setting parameter langevintemp to 60 TCL: Setting parameter langevinpistontemp to 60 TCL: Running for 600 steps PRESSURE: 600 3.30193 23.6405 -12.6685 15.7109 -159.572 26.1553 73.6175 -71.0866 -126.842 GPRESSURE: 600 45.4357 17.0282 -10.6885 24.3779 -118.924 20.0263 88.6994 -65.9673 -68.4958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 600 230.3716 729.8385 1719.8980 30.1717 -267173.6632 32539.5829 79.3968 0.0000 4253.8944 -227590.5094 36.8263 -231844.4038 -227584.9714 36.8263 -94.3707 -47.3280 543545.7035 -94.3707 -47.3280 PRESSURE: 640 92.0124 -2.20189 -6.82902 4.6921 -163.211 -6.14761 47.4806 -97.6253 -30.7064 GPRESSURE: 640 143.497 -3.41865 -2.39996 12.4045 -120.171 -18.2719 48.2878 -90.7654 13.5522 PRESSAVG: 640 92.5207 37.5997 6.51601 37.6193 -112.819 74.6244 80.6558 -18.5108 5.27808 GPRESSAVG: 640 92.9478 35.9367 7.40024 39.4457 -113.567 73.1776 78.1337 -17.2133 5.47247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 640 CPU: 1.78693, 0.00255936/step Wall: 1.78693, 0.00255936/step, 0.000398123 hours remaining, 194.890625 MB of memory in use. ENERGY: 640 226.4053 734.9418 1716.8783 29.8244 -267236.7031 32566.1711 81.2142 0.0000 4301.6875 -227579.5805 37.2400 -231881.2680 -227573.5188 37.0793 -33.9685 12.2925 543177.1235 -5.0068 -5.0488 PRESSURE: 680 -86.0277 -9.82284 7.47937 -25.7048 -123.622 15.5439 -0.351061 -63.8861 -1.33795 GPRESSURE: 680 -35.1083 -32.5978 18.6463 -33.2807 -82.4598 1.1539 -21.3699 -44.6438 44.831 PRESSAVG: 680 76.6974 -13.9633 -2.01681 -18.9207 -88.8844 6.29459 15.9466 -82.1366 11.3567 GPRESSAVG: 680 76.9374 -12.173 -3.05412 -19.7785 -89.5014 6.18688 15.5054 -85.8883 11.7561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 680 CPU: 1.88873, 0.00254502/step Wall: 1.88873, 0.00254502/step, 0.000367614 hours remaining, 194.894531 MB of memory in use. ENERGY: 680 223.5860 723.0843 1715.8136 29.5127 -267307.9591 32566.2060 80.4389 0.0000 4412.9127 -227556.4048 38.2029 -231969.3175 -227548.8919 37.7803 -70.3293 -24.2457 542967.5756 -0.2767 -0.2693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00260499 s/step 0.0150752 days/ns 194.895 MB memory PRESSURE: 720 -5.72274 46.1701 40.1666 30.1129 -188.653 19.6484 1.9386 -15.446 -223.565 GPRESSURE: 720 40.5307 23.7731 30.9982 9.10901 -141.997 23.4479 16.3567 -1.55209 -178.925 PRESSAVG: 720 -2.26878 35.6418 2.64263 19.2345 -39.5309 -7.2817 -21.743 -65.3692 29.3125 GPRESSAVG: 720 -2.47246 35.2898 1.77262 20.2185 -38.9078 -8.25838 -19.5376 -62.8291 29.6275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 720 CPU: 1.99025, 0.00253805/step Wall: 1.99025, 0.00253805/step, 0.000338406 hours remaining, 194.894531 MB of memory in use. ENERGY: 720 233.6568 731.9670 1714.6208 32.2448 -267265.4510 32482.3410 76.2915 0.0000 4434.0507 -227560.2785 38.3859 -231994.3292 -227553.0658 38.3400 -139.3135 -93.4639 542954.6794 -4.1624 -3.9176 PRESSURE: 760 -58.227 4.97576 35.1289 -5.21277 -77.4358 -64.1834 -19.911 -56.1752 45.9875 GPRESSURE: 760 -10.225 -4.36071 36.8664 -26.4695 -40.1078 -79.2888 -27.9364 -32.5114 95.1624 PRESSAVG: 760 74.7097 25.6623 43.6272 12.6217 -31.386 -16.7384 -7.38471 -24.9377 -34.8736 GPRESSAVG: 760 76.4118 23.3049 45.3229 13.4936 -31.2266 -17.1421 -8.13052 -24.8282 -36.6733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 760 CPU: 2.0912, 0.00252388/step Wall: 2.0912, 0.00252388/step, 0.000308474 hours remaining, 194.894531 MB of memory in use. ENERGY: 760 224.3622 735.2903 1713.9881 28.3845 -267498.2096 32625.8722 77.5687 0.0000 4546.4760 -227546.2675 39.3592 -232092.7436 -227539.3364 38.9936 -29.8918 14.9432 542475.9065 2.8167 2.8373 PRESSURE: 800 40.0909 46.5483 28.2967 39.339 -49.0476 -20.8443 4.06703 -6.17401 40.1998 GPRESSURE: 800 90.4749 41.7345 27.7719 46.389 -7.17117 -26.9318 3.64158 -18.0192 85.0818 PRESSAVG: 800 41.8637 -7.34289 14.7785 -20.4576 -89.135 -40.9643 -27.9495 -29.3786 42.9974 GPRESSAVG: 800 40.6215 -5.74987 13.7704 -22.1119 -89.1111 -40.5447 -26.5331 -29.6202 44.3308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00253112 s/step 0.0146477 days/ns 194.895 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 800 CPU: 2.19259, 0.00253473/step Wall: 2.19259, 0.00253473/step, 0.000281637 hours remaining, 194.894531 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: 800 233.8411 736.2125 1715.5504 31.7478 -267562.9041 32641.7212 74.5083 0.0000 4580.8061 -227548.5167 39.6564 -232129.3228 -227541.3576 39.4819 10.4143 56.1285 542183.9829 -1.4246 -1.3863 PRESSURE: 840 -100.912 -19.4207 -42.3941 -5.91476 -197.551 -45.2191 -27.3677 -19.3953 -28.8311 GPRESSURE: 840 -58.2661 -27.8957 -21.6594 -28.1988 -155.812 -55.6425 -13.6928 11.2725 18.2696 PRESSAVG: 840 -3.76264 -2.92259 8.83586 2.66303 -39.8217 -54.8977 7.993 -31.0826 57.5385 GPRESSAVG: 840 -3.91321 -3.906 9.29978 3.94296 -37.812 -55.7076 4.51077 -31.4058 55.4934 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 840 CPU: 2.29416, 0.0025392/step Wall: 2.29416, 0.0025392/step, 0.00025392 hours remaining, 194.894531 MB of memory in use. ENERGY: 840 238.9207 748.9631 1718.5330 28.9054 -267435.3792 32464.3837 76.1381 0.0000 4624.1123 -227535.4229 40.0313 -232159.5352 -227528.4221 39.8395 -109.0982 -65.2695 542435.0964 4.6514 4.5894 PRESSURE: 880 -42.3841 -68.9719 -3.09304 -56.8932 -117.871 -31.7445 5.73845 -11.7976 -43.0141 GPRESSURE: 880 3.52943 -61.0482 30.0187 -64.5885 -72.446 -30.6518 31.009 -16.0073 2.77723 PRESSAVG: 880 21.856 -24.8053 -21.4515 -4.48924 -111.805 -34.042 -5.37453 -11.2952 97.3114 GPRESSAVG: 880 22.4381 -23.9982 -20.1563 -3.54485 -113.066 -31.6042 -3.05129 -12.1249 97.6315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 880 CPU: 2.39573, 0.0025393/step Wall: 2.39573, 0.0025393/step, 0.000225715 hours remaining, 194.894531 MB of memory in use. ENERGY: 880 236.6598 749.5635 1713.5425 34.5739 -267649.8828 32575.4456 79.2814 0.0000 4724.6162 -227536.2000 40.9014 -232260.8161 -227528.5188 40.4520 -67.7563 -22.0464 542093.3088 2.4543 2.3346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00253997 s/step 0.0146989 days/ns 194.895 MB memory PRESSURE: 920 140.348 -98.4372 -3.30492 -78.3194 -28.9516 2.97854 -23.5607 -20.9867 43.1211 GPRESSURE: 920 187.074 -123.773 12.1356 -83.3612 21.0898 29.7524 -21.7823 -58.4376 79.5527 PRESSAVG: 920 42.4764 -111.444 -3.76729 -97.8302 -51.5256 10.7116 -14.3958 12.204 16.9493 GPRESSAVG: 920 42.0239 -111.072 -3.85637 -98.7478 -51.5982 11.6784 -14.1874 13.2355 17.2913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 920 CPU: 2.4974, 0.00254166/step Wall: 2.4974, 0.00254166/step, 0.000197685 hours remaining, 194.894531 MB of memory in use. ENERGY: 920 235.7956 738.1374 1705.2823 31.6358 -267738.2472 32680.6284 77.7747 0.0000 4730.7957 -227538.1972 40.9549 -232268.9929 -227529.2936 40.9083 51.5059 95.9056 541454.7451 2.6334 2.5723 PRESSURE: 960 24.4939 -102.492 -17.2773 -98.2831 -46.0354 87.8194 -43.1349 14.4777 134.612 GPRESSURE: 960 79.4579 -85.676 -26.2445 -118.353 2.6738 85.5443 -40.1897 12.0983 169.992 PRESSAVG: 960 95.5801 -126.693 -8.23686 -114.311 -112.959 37.1495 -26.8422 -10.403 31.1091 GPRESSAVG: 960 95.7312 -124.917 -8.93803 -114.7 -112.809 36.3291 -26.7943 -8.54513 30.8327 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 960 CPU: 2.59939, 0.00254984/step Wall: 2.59939, 0.00254984/step, 0.000169989 hours remaining, 194.894531 MB of memory in use. ENERGY: 960 238.2332 752.3544 1715.8308 33.6655 -267858.5817 32731.9570 72.2872 0.0000 4759.6166 -227554.6370 41.2044 -232314.2536 -227547.4500 41.1045 37.6902 84.0413 541239.8306 4.5767 4.5849 PRESSURE: 1000 39.2725 -81.5696 23.412 -87.6951 -82.457 79.3753 -7.20751 2.4967 -65.6348 GPRESSURE: 1000 81.3572 -93.936 19.4532 -96.5142 -42.7191 78.8997 -1.55005 -7.03227 -9.81949 PRESSAVG: 1000 30.6351 -78.9511 -18.7672 -79.0703 -81.2403 63.1289 -51.9972 -19.1269 63.5285 GPRESSAVG: 1000 31.1224 -80.4511 -19.4624 -79.8638 -82.072 63.0388 -53.366 -22.9324 64.1349 TIMING: 1000 CPU: 2.70264, 0.00258125/step Wall: 2.70264, 0.00258125/step, 0.000143403 hours remaining, 195.921875 MB of memory in use. ENERGY: 1000 244.1396 741.2457 1712.1967 35.1327 -267800.6284 32607.1049 73.3681 0.0000 4827.0004 -227560.4403 41.7877 -232387.4407 -227551.0902 41.4171 -36.2731 9.6062 541386.9798 4.3077 4.3951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 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 0.012 seconds, 196.156 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.004 seconds, 196.328 MB of memory in use PRESSURE: 1040 -98.348 -11.1998 51.0484 -32.9351 -234.808 76.1709 18.0379 6.6547 -18.1872 GPRESSURE: 1040 -64.0046 -2.79394 33.3693 -40.898 -188.925 42.7563 33.1246 4.8849 34.6257 PRESSAVG: 1040 66.1831 -32.0834 -2.91768 -49.6127 -101.755 61.059 -33.4607 -10.079 4.3635 GPRESSAVG: 1040 66.383 -32.2525 -3.93373 -49.5244 -100.836 57.6755 -31.926 -9.16332 2.84378 TIMING: 1040 CPU: 2.82196, 0.00298297/step Wall: 2.82196, 0.00298297/step, 0.000132576 hours remaining, 196.332031 MB of memory in use. ENERGY: 1040 236.3379 754.8343 1713.2467 33.2410 -267809.6176 32566.6550 76.3739 0.0000 4885.5410 -227543.3878 42.2945 -232428.9288 -227534.1146 42.0239 -117.1145 -72.7681 541646.0315 -10.4029 -10.5364 PRESSURE: 1080 -12.6374 65.4701 60.6462 43.8962 -62.437 94.7021 29.1068 42.0572 27.3388 GPRESSURE: 1080 27.8122 80.5093 53.2529 33.4162 -14.1044 87.9979 48.1212 56.9186 72.9819 PRESSAVG: 1080 -18.5828 26.1375 29.5399 -0.722915 -50.7901 86.8739 -3.80125 17.7668 83.1682 GPRESSAVG: 1080 -20.932 29.0842 32.0885 -1.99193 -50.0228 85.8566 -4.09439 18.2356 83.9848 TIMING: 1080 CPU: 2.92376, 0.0025449/step Wall: 2.92376, 0.0025449/step, 8.48299e-05 hours remaining, 196.332031 MB of memory in use. ENERGY: 1080 238.6673 764.6466 1714.3674 34.5587 -267952.0580 32681.9727 80.3933 0.0000 4869.1606 -227568.2914 42.1527 -232437.4519 -227558.0127 42.2683 -15.9119 28.8966 541341.3295 4.5984 4.3434 PRESSURE: 1120 176.532 15.8245 -17.2493 24.9807 -86.4475 47.9266 -37.6905 34.7568 48.8688 GPRESSURE: 1120 200.752 2.45124 1.72983 28.5185 -32.7948 52.5844 -33.1771 53.4682 102.096 PRESSAVG: 1120 30.2175 27.8455 10.8001 25.4631 -121.875 54.4685 -11.2239 28.9804 86.099 GPRESSAVG: 1120 31.826 23.6847 9.74009 26.1338 -121.855 58.374 -12.0207 28.6119 84.7434 TIMING: 1120 CPU: 3.0245, 0.00251843/step Wall: 3.0245, 0.00251844/step, 5.59652e-05 hours remaining, 196.332031 MB of memory in use. ENERGY: 1120 227.8746 755.4180 1719.8542 33.1163 -267915.7515 32609.4713 78.4003 0.0000 4906.2073 -227585.4093 42.4734 -232491.6166 -227574.7145 42.3676 46.3178 90.0178 540677.6677 -1.8529 -1.7618 PRESSURE: 1160 210.925 134.109 -22.9724 198.286 -74.7955 -37.823 -38.8749 -55.9132 120.885 GPRESSURE: 1160 249.109 102.844 -31.4057 196.811 -18.6818 -38.4846 -37.6925 -55.727 154.653 PRESSAVG: 1160 135.749 53.2972 23.0077 83.9018 -163.132 4.08701 1.88574 -13.3825 42.4679 GPRESSAVG: 1160 134.006 54.982 22.6163 81.7685 -162.555 3.95873 3.46298 -11.3176 42.6092 TIMING: 1160 CPU: 3.12562, 0.00252814/step Wall: 3.12562, 0.00252814/step, 2.80905e-05 hours remaining, 196.332031 MB of memory in use. ENERGY: 1160 231.4183 746.4884 1718.1533 29.8279 -268192.5911 32818.2608 77.6047 0.0000 4980.8339 -227590.0037 43.1195 -232570.8376 -227577.4153 42.7854 85.6715 128.3599 540510.5222 5.0285 4.6865 PRESSURE: 1200 132.8 14.2355 74.884 81.0987 -121.453 -89.39 98.806 -108.611 5.1434 GPRESSURE: 1200 180.265 16.7291 81.2124 53.5166 -95.9848 -79.7388 90.2994 -104.187 55.2913 PRESSAVG: 1200 133.458 24.1366 27.735 101.677 -113.957 -9.77249 31.3425 -26.7194 -23.8379 GPRESSAVG: 1200 133.68 24.5744 27.1576 105.024 -115.735 -7.34131 31.7938 -26.2252 -22.549 TIMING: 1200 CPU: 3.22647, 0.0025212/step Wall: 3.22647, 0.0025212/step, 0 hours remaining, 196.332031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 231.2213 776.7577 1705.5533 32.0016 -268087.0592 32683.2695 76.7667 0.0000 4992.9819 -227588.5073 43.2246 -232581.4892 -227577.2643 43.1444 5.4965 46.5240 540523.8501 -1.4455 -1.5347 TCL: Setting parameter langevintemp to 61 TCL: Setting parameter langevinpistontemp to 61 TCL: Running for 600 steps PRESSURE: 1200 130.794 13.1517 74.8089 80.0151 -119.997 -88.2086 98.7306 -107.429 4.42859 GPRESSURE: 1200 180.219 16.5675 81.1335 53.3551 -96.0184 -79.6491 90.2202 -104.097 55.4746 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 231.2213 776.7577 1705.5533 32.0016 -268087.0598 32683.2695 76.7667 0.0000 4992.7766 -227588.7132 43.2229 -232581.4898 -227578.3267 43.2229 5.0751 46.5584 540523.8501 5.0751 46.5584 PRESSURE: 1240 36.647 -6.19978 13.9058 14.2096 -178.229 68.1047 76.7548 47.5458 -15.7653 GPRESSURE: 1240 74.1399 -14.5951 10.4324 5.8868 -132.352 51.8733 49.1147 66.9982 26.4194 PRESSAVG: 1240 121.7 2.93426 -21.443 43.5096 -139.888 15.7168 21.8046 -3.18079 41.3099 GPRESSAVG: 1240 122.23 1.41073 -22.3871 43.4036 -140.681 15.0771 20.8646 -5.75912 41.2972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1240 CPU: 3.33304, 0.00251853/step Wall: 3.33304, 0.00251853/step, 0.000391771 hours remaining, 196.332031 MB of memory in use. ENERGY: 1240 240.2520 775.3578 1713.9402 37.5739 -268039.5078 32576.0836 78.3610 0.0000 5041.5330 -227576.4064 43.6449 -232617.9394 -227567.2751 43.3703 -52.4490 -10.5977 540782.6862 7.7073 7.6152 PRESSURE: 1280 -141.114 6.97645 -4.47041 -13.9448 -194.32 2.82418 72.4679 -19.8052 -176.651 GPRESSURE: 1280 -81.2765 8.81806 3.79796 -2.61169 -161.821 -44.6801 79.6012 18.6487 -140.782 PRESSAVG: 1280 55.8303 -42.9411 1.20114 -48.2315 -94.2988 -9.22013 74.1357 -28.809 22.0133 GPRESSAVG: 1280 55.751 -44.2153 3.63398 -46.8929 -93.0605 -11.5578 73.5672 -25.0806 21.0038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1280 CPU: 3.43431, 0.00253188/step Wall: 3.43431, 0.00253188/step, 0.000365716 hours remaining, 196.476562 MB of memory in use. ENERGY: 1280 247.9507 751.7469 1716.8851 32.0788 -267917.7111 32454.2298 78.8875 0.0000 5061.5074 -227574.4249 43.8179 -232635.9323 -227563.4049 43.6995 -170.6953 -127.9599 540943.1650 -5.4851 -5.4352 PRESSURE: 1320 -32.3971 -75.5661 81.5094 -101.849 -187.121 59.7729 122.928 25.9569 157.284 GPRESSURE: 1320 9.65751 -79.1239 61.6966 -92.2011 -136.867 78.0921 125.401 38.175 198.677 PRESSAVG: 1320 63.2801 -22.1602 -16.0414 -43.5139 -94.4897 58.557 42.2809 29.1704 42.3716 GPRESSAVG: 1320 64.0679 -19.8877 -19.1334 -48.8184 -94.2929 57.2929 44.5475 26.0887 41.5792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1320 CPU: 3.53565, 0.00253333/step Wall: 3.53565, 0.00253333/step, 0.000337778 hours remaining, 196.476562 MB of memory in use. ENERGY: 1320 226.2229 760.7056 1705.2207 34.7429 -268130.1015 32659.7280 76.7615 0.0000 5090.6965 -227576.0234 44.0706 -232666.7199 -227566.4253 43.8930 -20.7445 23.8222 540652.5892 3.7207 3.7847 PRESSURE: 1360 -8.91127 -19.4884 -49.5884 -78.8593 -85.7012 17.7724 -48.8804 -14.479 -24.2482 GPRESSURE: 1360 37.4432 25.4171 -36.537 -92.3655 -53.9217 69.3473 -43.7613 -27.4173 33.7362 PRESSAVG: 1360 29.9015 -68.8479 30.4759 -114.356 -61.526 49.9902 54.3001 13.557 30.2344 GPRESSAVG: 1360 29.1553 -67.3864 30.0768 -113.333 -60.8584 51.9635 56.3962 12.473 30.2008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1360 CPU: 3.63709, 0.00253614/step Wall: 3.63709, 0.00253614/step, 0.000309972 hours remaining, 196.476562 MB of memory in use. ENERGY: 1360 232.5163 766.4581 1707.8798 33.3682 -268216.4946 32689.5674 76.7155 0.0000 5132.4080 -227577.5814 44.4317 -232709.9893 -227566.9583 44.2036 -39.6202 5.7526 540395.4324 -0.4634 -0.5007 PRESSURE: 1400 -118.52 -32.0867 13.6187 -109.296 -191.619 87.9013 -17.3772 54.6806 -58.6879 GPRESSURE: 1400 -85.8795 -39.4023 16.4596 -84.6813 -149.028 93.2159 -35.9174 64.7009 4.66529 PRESSAVG: 1400 -20.5118 -44.6564 -31.6075 -114.5 -58.2376 76.6672 -44.216 45.1553 64.5035 GPRESSAVG: 1400 -20.1575 -45.2027 -29.7573 -110.115 -59.6504 77.492 -45.3777 47.0955 65.6703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1400 CPU: 3.7384, 0.00253269/step Wall: 3.7384, 0.00253269/step, 0.00028141 hours remaining, 196.476562 MB of memory in use. ENERGY: 1400 233.6198 771.2169 1713.0175 35.8048 -268103.0170 32557.6320 73.5916 0.0000 5153.6276 -227564.5068 44.6154 -232718.1344 -227552.1545 44.4211 -122.9423 -76.7475 540694.9048 -4.7486 -4.7125 PRESSURE: 1440 -214.476 7.63783 -114.052 -36.9214 -130.51 19.4979 -199.431 -20.214 -59.3535 GPRESSURE: 1440 -164.379 -8.11335 -95.7321 -44.0546 -81.8164 31.5187 -199.491 -22.4037 -26.1663 PRESSAVG: 1440 -8.4535 -13.1159 -63.4982 -77.2018 -66.9169 60.9254 -123.164 20.7847 71.9027 GPRESSAVG: 1440 -7.56713 -15.6054 -61.6357 -76.0749 -68.0106 60.0214 -126.138 21.8876 71.8352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1440 CPU: 3.83963, 0.00253077/step Wall: 3.83963, 0.00253077/step, 0.000253077 hours remaining, 196.476562 MB of memory in use. ENERGY: 1440 237.4734 768.5393 1710.5026 32.6532 -268048.6355 32480.6331 74.5025 0.0000 5181.4518 -227562.8796 44.8562 -232744.3314 -227550.8091 44.7166 -134.7798 -90.7871 541015.3650 -1.1559 -1.2475 PRESSURE: 1480 3.94462 -55.4106 19.3937 -47.6365 -131.152 -59.3743 -82.2954 -90.2657 51.9808 GPRESSURE: 1480 40.3087 -75.7481 21.3821 -45.4246 -80.252 -39.3857 -81.9852 -84.4409 91.7105 PRESSAVG: 1480 -24.488 -3.87534 14.1519 -17.9358 -39.0075 46.402 -83.4322 15.2761 62.4725 GPRESSAVG: 1480 -24.4098 -6.33932 13.9004 -18.7532 -38.2047 43.7543 -81.9851 17.4692 60.9402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1480 CPU: 3.9411, 0.0025368/step Wall: 3.9411, 0.0025368/step, 0.000225494 hours remaining, 196.546875 MB of memory in use. ENERGY: 1480 239.9437 777.8108 1718.7037 32.1001 -268227.7354 32632.2821 79.5202 0.0000 5200.6808 -227546.6940 45.0227 -232747.3747 -227535.7966 45.0271 -25.0756 17.2557 540690.9451 -0.3410 -0.5581 PRESSURE: 1520 30.1334 -9.04165 -25.3959 40.1381 -210.696 19.249 -76.3735 -4.94081 3.46686 GPRESSURE: 1520 75.6257 -15.3966 15.5771 36.757 -180.057 49.8765 -113.572 -29.8371 52.3709 PRESSAVG: 1520 94.4886 -60.7252 -23.9384 -25.8299 -114.907 28.105 -102.391 1.7249 37.9183 GPRESSAVG: 1520 94.0096 -58.6319 -27.7591 -27.346 -115.447 31.7472 -106.836 -1.34763 38.6434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1520 CPU: 4.04288, 0.00254451/step Wall: 4.04288, 0.00254451/step, 0.000197906 hours remaining, 196.546875 MB of memory in use. ENERGY: 1520 238.0365 768.6571 1719.3089 32.1322 -268230.1532 32622.5843 81.4367 0.0000 5215.3915 -227552.6058 45.1500 -232767.9974 -227540.4789 45.1431 -59.0319 -17.3536 540574.5279 5.8332 5.7354 PRESSURE: 1560 61.7349 -35.1705 51.2011 22.71 -122.886 45.6008 16.5452 -4.45219 -8.63678 GPRESSURE: 1560 112.474 -17.8287 50.8615 13.963 -84.8679 56.3474 30.2559 6.9076 32.3176 PRESSAVG: 1560 76.6066 -10.9794 15.8682 40.8679 -96.8637 16.5703 -26.4497 -19.1502 35.0926 GPRESSAVG: 1560 76.6923 -11.0533 19.7158 41.4071 -96.6684 15.5178 -24.2555 -19.3286 35.3344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1560 CPU: 4.14457, 0.0025421/step Wall: 4.14457, 0.0025421/step, 0.000169473 hours remaining, 196.546875 MB of memory in use. ENERGY: 1560 244.2895 764.0984 1717.9053 34.8694 -268316.5792 32671.7658 78.5160 0.0000 5270.6049 -227534.5298 45.6280 -232805.1348 -227522.4035 45.3048 -23.2626 19.9745 540323.7135 4.9452 5.1195 PRESSURE: 1600 86.7194 21.8153 12.8822 64.5352 -225.064 58.4853 -24.4943 2.11865 -180.513 GPRESSURE: 1600 121.019 18.5494 8.80252 33.3878 -198.719 46.8456 -8.24904 7.17118 -109.964 PRESSAVG: 1600 94.5406 -2.83116 -15.107 49.8579 -83.7861 28.2313 -53.656 -30.9642 10.7267 GPRESSAVG: 1600 94.5982 0.477986 -18.3208 46.4189 -84.5022 30.2286 -48.1828 -35.1501 10.7659 TIMING: 1600 CPU: 4.24615, 0.00253964/step Wall: 4.24615, 0.00253964/step, 0.000141091 hours remaining, 196.546875 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: 1600 239.3695 770.8356 1719.8437 32.6997 -268262.3827 32604.1172 74.7500 0.0000 5296.1195 -227524.6475 45.8489 -232820.7670 -227510.8797 45.5414 -106.2859 -62.5547 540315.2388 7.1604 6.9540 PRESSURE: 1640 15.8592 -16.6977 2.99159 6.67823 -151.553 -18.7257 -38.8158 -70.0129 -56.1206 GPRESSURE: 1640 55.288 -22.4557 -33.0661 11.2179 -108.213 -2.74066 -38.2757 -73.5166 -9.84538 PRESSAVG: 1640 117.3 -28.7913 31.0148 5.53574 -146.85 50.994 -11.3524 0.463226 20.5491 GPRESSAVG: 1640 116.999 -29.5452 32.2345 8.20479 -145.371 50.3852 -13.9916 2.30276 20.1256 TIMING: 1640 CPU: 4.34765, 0.0025373/step Wall: 4.34765, 0.0025373/step, 0.000112769 hours remaining, 196.546875 MB of memory in use. ENERGY: 1640 241.5953 771.7648 1713.4191 35.5288 -268252.6884 32630.4411 74.6509 0.0000 5288.5678 -227496.7205 45.7835 -232785.2883 -227483.4388 45.7716 -63.9383 -20.9236 540301.7103 -3.0002 -2.7487 PRESSURE: 1680 64.0827 23.1877 31.9998 -24.9416 10.1611 -1.24146 33.0926 -25.0003 67.9742 GPRESSURE: 1680 104.893 -6.3521 37.5562 -16.1441 50.3865 -41.9871 17.4824 -4.94831 111.64 PRESSAVG: 1680 49.9253 20.1677 11.3853 8.7773 -70.4094 -44.5462 -12.248 -83.4241 36.1172 GPRESSAVG: 1680 49.4387 19.9965 8.92785 10.1509 -70.6986 -46.0419 -12.6064 -83.8968 36.2136 TIMING: 1680 CPU: 4.4491, 0.00253623/step Wall: 4.44909, 0.00253623/step, 8.45411e-05 hours remaining, 196.546875 MB of memory in use. ENERGY: 1680 239.1945 773.0353 1713.3651 36.5696 -268458.2127 32785.5044 71.9736 0.0000 5352.9489 -227485.6213 46.3409 -232838.5702 -227472.4455 46.0300 47.4060 88.9732 540025.9259 5.2110 4.9845 PRESSURE: 1720 -157.127 80.5007 62.5268 -26.2567 -87.6982 6.2008 99.9651 1.80805 84.4957 GPRESSURE: 1720 -114.06 90.9538 90.2358 -40.0138 -39.6759 -2.30739 88.7856 50.3307 119.131 PRESSAVG: 1720 25.096 -17.1521 27.9575 -99.834 -38.1631 49.4743 47.8167 37.3808 22.1944 GPRESSAVG: 1720 25.6312 -15.5503 31.3919 -103.453 -36.2696 46.8322 47.679 40.2824 19.6582 TIMING: 1720 CPU: 4.55083, 0.00254336/step Wall: 4.55083, 0.00254336/step, 5.65191e-05 hours remaining, 196.546875 MB of memory in use. ENERGY: 1720 251.8000 779.2298 1715.3976 35.5451 -268353.3451 32665.7666 71.1421 0.0000 5351.6028 -227482.8609 46.3292 -232834.4637 -227470.3729 46.3738 -53.4432 -11.5348 540010.9651 3.0424 3.0066 PRESSURE: 1760 48.7509 37.9603 33.4194 -72.5924 -63.7324 75.6116 107.474 88.2474 129.849 GPRESSURE: 1760 85.6374 50.1591 21.7881 -91.6869 -2.77055 73.0548 105.486 92.4832 162.285 PRESSAVG: 1760 -46.3571 13.1773 26.3728 -89.4218 -40.9308 -8.77307 83.3506 -0.685794 92.9912 GPRESSAVG: 1760 -48.0068 8.73811 28.8301 -85.8366 -40.973 -4.13138 82.0002 -0.441667 94.6968 TIMING: 1760 CPU: 4.65242, 0.00253981/step Wall: 4.65242, 0.00253981/step, 2.82201e-05 hours remaining, 196.566406 MB of memory in use. ENERGY: 1760 243.9189 773.9279 1720.2789 36.4078 -268483.2543 32777.8249 78.0109 0.0000 5386.8139 -227466.0711 46.6341 -232852.8851 -227451.6228 46.3677 38.2893 81.7174 539551.3573 1.9011 1.9057 PRESSURE: 1800 -90.1593 -2.80626 -14.139 -110.628 -122.346 -24.8732 75.8075 -13.9698 1.98727 GPRESSURE: 1800 -39.5693 24.8164 -4.48727 -139.21 -91.208 -35.4184 60.7576 -5.47578 45.6331 PRESSAVG: 1800 2.40135 -3.55412 6.04743 -116.417 -61.5086 46.3659 90.1384 58.8624 56.3634 GPRESSAVG: 1800 4.484 -0.320934 2.68908 -118.563 -62.2147 43.0807 90.3169 57.9803 55.0338 TIMING: 1800 CPU: 4.75303, 0.00251527/step Wall: 4.75303, 0.00251527/step, 0 hours remaining, 196.566406 MB of memory in use. ENERGY: 1800 233.1768 790.7290 1718.0887 35.2037 -268333.3583 32622.2692 75.2316 0.0000 5405.6132 -227453.0461 46.7968 -232858.6593 -227439.4374 46.6271 -70.1726 -28.3814 539785.8592 -0.9146 -0.8990 TCL: Setting parameter langevintemp to 62 TCL: Setting parameter langevinpistontemp to 62 TCL: Running for 600 steps PRESSURE: 1800 -91.3606 -3.5221 -13.0041 -111.343 -122.902 -25.3101 76.9423 -14.4069 0.358138 GPRESSURE: 1800 -39.7947 24.7935 -4.44774 -139.232 -91.0477 -35.367 60.7971 -5.42465 45.7056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 1800 233.1768 790.7290 1718.0887 35.2037 -268333.3574 32622.2692 75.2316 0.0000 5405.4065 -227453.2519 46.7950 -232858.6584 -227440.1589 46.7950 -71.3014 -28.3789 539785.8592 -71.3014 -28.3789 PRESSURE: 1840 -61.5207 -62.0051 -94.4846 -136.825 -155.496 -18.1185 3.1859 -21.6915 151.579 GPRESSURE: 1840 -25.0099 -58.9506 -106.419 -152.221 -118.653 6.20569 12.6608 -39.2656 200.124 PRESSAVG: 1840 -49.7393 7.91005 -97.8135 -82.1478 -84.4483 -8.63947 -3.34247 -5.73089 133.477 GPRESSAVG: 1840 -50.2675 8.15567 -97.3091 -80.1888 -85.251 -8.4932 -4.64051 -5.80477 134.508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1840 CPU: 4.8599, 0.00252619/step Wall: 4.8599, 0.00252619/step, 0.000392963 hours remaining, 196.566406 MB of memory in use. ENERGY: 1840 245.0762 776.8101 1726.8221 36.8111 -268451.1229 32721.2220 72.3574 0.0000 5450.0564 -227421.9675 47.1816 -232872.0240 -227408.1530 46.8498 -21.8127 18.8203 539587.2548 -0.2369 -0.3369 PRESSURE: 1880 -79.7899 22.2384 -49.8596 0.544447 -153.496 -33.5509 41.1562 -51.8128 90.8139 GPRESSURE: 1880 -26.7954 27.882 -30.6088 14.3586 -117.002 -4.77619 16.5087 -64.5914 128.851 PRESSAVG: 1880 30.952 -109.24 -13.7375 -161.804 -173.576 -10.7159 78.3011 -23.4803 142.082 GPRESSAVG: 1880 30.6033 -110.9 -10.6659 -163.471 -175.051 -9.54704 78.4828 -24.8535 144.018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1880 CPU: 4.96155, 0.00254113/step Wall: 4.96155, 0.00254113/step, 0.000367052 hours remaining, 196.566406 MB of memory in use. ENERGY: 1880 235.3669 780.0528 1721.4836 32.6927 -268431.1315 32724.2100 76.2839 0.0000 5450.0052 -227411.0364 47.1811 -232861.0416 -227397.2363 47.2520 -47.4905 -4.9821 539392.7753 -0.1809 -0.1432 PRESSURE: 1920 -109.909 -45.7517 -10.0564 -9.25045 -157.366 7.91452 61.6506 0.6113 -2.21015 GPRESSURE: 1920 -72.4373 -28.9213 -19.3004 -34.6123 -106.229 2.46247 55.6634 24.6242 34.9212 PRESSAVG: 1920 -18.0599 -5.14905 -78.5883 9.28779 -85.5897 3.91343 5.26667 -4.13411 95.8889 GPRESSAVG: 1920 -17.3509 -3.68819 -83.2227 10.3018 -85.0046 6.11973 8.34561 -1.05779 94.6296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1920 CPU: 5.06284, 0.00253213/step Wall: 5.06283, 0.00253213/step, 0.000337617 hours remaining, 196.566406 MB of memory in use. ENERGY: 1920 249.7699 810.3823 1711.6103 30.6429 -268359.5820 32604.1424 76.3160 0.0000 5489.8664 -227386.8517 47.5262 -232876.7181 -227374.4149 47.4907 -89.8282 -47.9152 539238.4065 -2.5869 -2.5753 PRESSURE: 1960 -23.6837 2.26558 6.98389 15.8429 -41.1807 -4.65164 20.573 -10.0147 7.82401 GPRESSURE: 1960 4.78757 43.9843 13.2563 -4.85261 -6.63366 -5.99493 -1.25382 -10.4694 79.179 PRESSAVG: 1960 10.5828 -70.1987 10.1187 -41.6676 -97.3512 -21.324 53.76 -28.7856 98.7238 GPRESSAVG: 1960 11.8112 -71.314 10.3723 -43.8566 -97.0045 -25.1831 52.6274 -28.334 97.4773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1960 CPU: 5.16479, 0.00254896/step Wall: 5.16479, 0.00254896/step, 0.000311539 hours remaining, 196.566406 MB of memory in use. ENERGY: 1960 236.6064 777.7083 1721.9283 34.9864 -268432.8368 32657.1096 71.3687 0.0000 5548.2370 -227384.8921 48.0315 -232933.1291 -227369.5446 47.7830 -19.0135 25.7776 538943.7271 3.9851 4.0947 PRESSURE: 2000 -184.012 42.9588 4.89019 20.5777 -103.674 77.5177 -27.0663 58.9575 43.954 GPRESSURE: 2000 -139.92 2.7706 27.9124 14.9301 -69.4119 99.8569 -42.9541 72.2872 93.6181 PRESSAVG: 2000 -97.9779 54.8854 -23.7764 49.2256 -15.9115 58.2369 -36.6254 47.7002 118.83 GPRESSAVG: 2000 -97.6021 55.6932 -21.5473 52.434 -17.574 55.89 -37.5371 46.9856 119.952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2000 CPU: 5.2679, 0.0025776/step Wall: 5.2679, 0.0025776/step, 0.000286401 hours remaining, 196.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 245.5851 782.5755 1715.9396 33.5279 -268273.4552 32528.6077 71.6323 0.0000 5546.8970 -227348.6902 48.0199 -232895.5872 -227334.6875 47.8938 -81.2442 -38.5714 538685.2329 1.6469 1.5921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 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 0.054 seconds, 196.566 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.004 seconds, 196.570 MB of memory in use PRESSURE: 2040 -174.391 -76.4737 -8.43485 -149.525 -177.161 -10.938 -20.2332 -35.2704 119.092 GPRESSURE: 2040 -125.846 -72.3788 -19.4863 -141.839 -112.965 6.84312 2.7814 -8.65331 137.317 PRESSAVG: 2040 -51.7155 -3.6522 59.0042 -53.5468 -60.8146 27.9872 34.0398 6.35374 101.113 GPRESSAVG: 2040 -52.3135 -6.9869 57.6286 -53.8891 -62.5364 31.8537 33.7843 4.87625 102.336 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2040 CPU: 5.42932, 0.00403552/step Wall: 5.42932, 0.00403552/step, 0.000403552 hours remaining, 196.570312 MB of memory in use. ENERGY: 2040 239.6245 785.6685 1713.1918 35.2856 -268297.3560 32564.3547 73.8414 0.0000 5553.3813 -227332.0082 48.0760 -232885.3895 -227318.3544 47.9312 -77.4867 -33.8311 538880.6861 -3.8057 -4.1714 PRESSURE: 2080 -27.7136 21.3753 37.9289 -39.8408 25.7556 4.22962 52.1118 -34.2232 79.9809 GPRESSURE: 2080 31.1836 65.0481 38.6676 -73.4162 79.9047 -11.3881 72.2549 -6.73006 91.5382 PRESSAVG: 2080 -80.2066 -57.0334 27.5336 -126.274 9.75439 46.9451 25.0441 18.237 75.879 GPRESSAVG: 2080 -81.4546 -54.1041 29.7861 -125.764 11.7108 48.955 25.6817 16.9173 75.1228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2080 CPU: 5.53024, 0.00252311/step Wall: 5.53024, 0.00252311/step, 0.000224277 hours remaining, 196.570312 MB of memory in use. ENERGY: 2080 238.9731 781.1928 1717.8459 33.2103 -268435.0014 32689.8999 73.1716 0.0000 5583.2282 -227317.4796 48.3344 -232900.7078 -227302.8956 48.2804 26.0076 67.5421 538674.5815 1.8089 1.7930 PRESSURE: 2120 78.3127 -50.6172 58.0568 -69.965 -16.7965 -26.4381 103.54 -73.0946 137.87 GPRESSURE: 2120 96.4961 -38.2823 43.9941 -70.3661 50.6626 -46.4372 94.1782 -68.6271 182.118 PRESSAVG: 2120 -67.8007 -59.6898 41.2865 -101.129 -37.8155 -36.8067 77.2811 -81.2264 97.9646 GPRESSAVG: 2120 -68.5915 -54.4733 37.8205 -102.111 -38.2649 -40.2607 75.7509 -77.7338 99.0563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2120 CPU: 5.6321, 0.00254643/step Wall: 5.6321, 0.00254643/step, 0.000198056 hours remaining, 196.570312 MB of memory in use. ENERGY: 2120 241.5607 785.4967 1713.6284 37.8318 -268548.6265 32796.7150 75.6117 0.0000 5599.1510 -227298.6311 48.4723 -232897.7822 -227283.4330 48.3677 66.4620 109.7590 538460.8913 -2.5505 -2.6000 PRESSURE: 2160 -138.401 -41.0817 39.4236 -89.3208 -57.9628 -62.5292 89.0271 -115.494 -6.02789 GPRESSURE: 2160 -88.3017 -53.3993 2.74629 -97.8512 -36.1215 -43.5834 84.2772 -103.761 51.6533 PRESSAVG: 2160 5.95246 -31.7874 14.251 -59.6449 -82.0857 -9.39595 64.1589 -64.1487 105.345 GPRESSAVG: 2160 6.68638 -35.5921 15.346 -61.8458 -80.3488 -6.09459 66.006 -66.5204 103.127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2160 CPU: 5.73351, 0.00253512/step Wall: 5.7335, 0.00253513/step, 0.000169008 hours remaining, 196.570312 MB of memory in use. ENERGY: 2160 251.2641 793.2161 1710.2835 35.3548 -268406.5926 32660.1364 74.0901 0.0000 5594.6112 -227287.6364 48.4330 -232882.2477 -227273.6640 48.4963 -67.4639 -24.2566 538778.3858 9.7374 9.8214 PRESSURE: 2200 -195.686 13.8081 -134.853 -36.6638 -248.517 -51.288 -92.571 -68.5782 -34.7391 GPRESSURE: 2200 -150.256 24.9265 -122.436 -28.8389 -198.24 -31.7749 -107.207 -61.6243 2.12161 PRESSAVG: 2200 -21.2017 -55.9578 -30.0377 -103.596 -22.7313 22.588 16.9174 -13.8593 33.5055 GPRESSAVG: 2200 -20.3815 -58.8279 -27.3265 -100.756 -24.0849 24.9106 13.4552 -16.7341 33.4726 TIMING: 2200 CPU: 5.83497, 0.00253663/step Wall: 5.83497, 0.00253663/step, 0.000140924 hours remaining, 196.570312 MB of memory in use. ENERGY: 2200 257.4756 779.9703 1711.2525 34.2941 -268186.4982 32459.5429 71.1405 0.0000 5618.4395 -227254.3828 48.6393 -232872.8223 -227238.7582 48.6999 -159.6474 -115.4584 539289.2279 -3.4758 -3.6646 PRESSURE: 2240 -99.643 -72.6142 33.1196 -157.562 -83.2251 -86.4266 48.6018 -68.0369 -80.4516 GPRESSURE: 2240 -63.8387 -56.8972 8.05531 -170.77 -46.8399 -65.1127 48.4447 -28.8692 -15.9017 PRESSAVG: 2240 -65.7902 15.5174 -36.804 -49.1866 -66.5988 -25.7129 -9.69902 -21.4844 113.958 GPRESSAVG: 2240 -64.359 16.3039 -41.2961 -52.8074 -65.3949 -31.9788 -6.13649 -16.6465 112.03 TIMING: 2240 CPU: 5.93604, 0.00252664/step Wall: 5.93604, 0.00252664/step, 0.000112295 hours remaining, 196.570312 MB of memory in use. ENERGY: 2240 242.3899 803.6830 1713.7826 33.2199 -268372.6673 32611.8470 74.2799 0.0000 5667.6482 -227225.8166 49.0653 -232893.4648 -227212.0645 48.9289 -87.7732 -42.1934 539088.5107 -6.1435 -5.9081 PRESSURE: 2280 14.3508 -7.10706 80.7682 -82.8637 -190.454 92.9745 42.3584 110.519 182.283 GPRESSURE: 2280 39.7579 -4.67684 68.3227 -104.76 -137.748 131.42 62.8748 70.0893 226.768 PRESSAVG: 2280 -46.4538 -70.0191 69.2268 -150.519 -84.9881 -11.6111 59.7504 9.73604 138.061 GPRESSAVG: 2280 -49.3845 -69.0194 71.7892 -147.487 -84.5901 -8.96773 60.6962 8.95608 140.435 TIMING: 2280 CPU: 6.03745, 0.00253536/step Wall: 6.03745, 0.00253537/step, 8.45122e-05 hours remaining, 196.570312 MB of memory in use. ENERGY: 2280 247.9205 790.7913 1727.4508 34.4663 -268441.7508 32653.1870 75.6870 0.0000 5698.6238 -227213.6240 49.3334 -232912.2478 -227198.9078 49.3243 2.0601 42.9259 538579.2868 2.2065 2.1535 PRESSURE: 2320 -39.8548 11.2311 5.64418 -4.07958 5.47231 -60.4347 -67.7132 -20.418 116.347 GPRESSURE: 2320 12.1734 22.4968 21.4846 -24.5635 47.9389 -65.1102 -112.017 -0.140791 151.527 PRESSAVG: 2320 -0.853796 12.4763 17.8713 -38.1456 -105.737 -11.2266 -43.901 13.9356 114.303 GPRESSAVG: 2320 1.34603 11.791 16.2977 -37.8145 -107.526 -11.9513 -41.688 11.6797 114.511 TIMING: 2320 CPU: 6.13889, 0.00253595/step Wall: 6.13889, 0.00253595/step, 5.63544e-05 hours remaining, 196.570312 MB of memory in use. ENERGY: 2320 234.8715 798.0942 1714.9718 33.0477 -268432.6077 32666.4118 73.1808 0.0000 5721.8927 -227190.1371 49.5349 -232912.0299 -227174.6838 49.3859 27.3215 70.5465 538822.8747 2.5705 2.7770 PRESSURE: 2360 -122.352 -16.0628 -35.5097 32.6863 -167.23 -63.737 -79.1906 -25.2562 17.0277 GPRESSURE: 2360 -86.4742 -35.4256 -61.3167 42.3609 -113.723 -48.1536 -51.7475 -27.9177 51.3133 PRESSAVG: 2360 -32.3525 -39.929 6.90497 -19.6835 -71.8062 -49.8309 -55.1788 -8.11305 108.856 GPRESSAVG: 2360 -34.7536 -39.3443 8.36959 -21.4005 -71.055 -49.2735 -62.4079 -5.10682 110.137 TIMING: 2360 CPU: 6.24073, 0.00254609/step Wall: 6.24073, 0.00254609/step, 2.82899e-05 hours remaining, 196.570312 MB of memory in use. ENERGY: 2360 248.5476 783.9217 1727.5552 33.1794 -268369.3085 32570.4452 71.0872 0.0000 5745.5319 -227189.0402 49.7395 -232934.5722 -227173.3381 49.5575 -90.8517 -49.6279 539029.9387 1.5657 1.4428 PRESSURE: 2400 4.76365 -72.5349 21.0747 -64.281 -111.17 -49.9834 10.8276 -17.9457 68.4399 GPRESSURE: 2400 48.179 -57.5385 24.0228 -88.3322 -72.4744 -39.3301 14.1144 13.8534 116.035 PRESSAVG: 2400 -13.7094 -9.56676 -5.88137 25.321 -77.5778 -36.8921 -37.5925 1.54446 69.8239 GPRESSAVG: 2400 -12.2172 -8.54978 -7.59655 25.1244 -77.7518 -36.648 -30.797 0.723564 69.3257 TIMING: 2400 CPU: 6.34216, 0.0025356/step Wall: 6.34216, 0.0025356/step, 0 hours remaining, 196.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 261.9547 786.2220 1722.0663 37.4933 -268528.5042 32743.4536 72.2087 0.0000 5739.9202 -227165.1854 49.6909 -232905.1056 -227148.1557 49.6371 -12.6555 30.5800 538729.5001 -7.1544 -6.8811 TCL: Setting parameter langevintemp to 63 TCL: Setting parameter langevinpistontemp to 63 TCL: Running for 600 steps PRESSURE: 2400 5.96346 -73.2456 22.4138 -64.9914 -110.186 -48.2997 12.1669 -16.262 71.3863 GPRESSURE: 2400 48.4015 -57.574 24.0904 -88.3674 -72.3444 -39.3018 14.1823 13.8817 116.175 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 261.9547 786.2220 1722.0663 37.4933 -268528.5035 32743.4537 72.2087 0.0000 5739.7089 -227165.3959 49.6891 -232905.1048 -227150.6551 49.6891 -10.9454 30.7442 538729.5001 -10.9454 30.7442 PRESSURE: 2440 -42.9842 -23.5933 -1.75295 -9.82845 -172.72 -24.301 61.948 -1.89497 28.3069 GPRESSURE: 2440 2.33167 17.8124 8.5508 -69.4316 -123.99 -61.1159 56.4745 7.84775 62.903 PRESSAVG: 2440 17.3508 -85.5489 6.39497 -85.6504 -156.938 -29.7124 33.4739 -5.61345 150.644 GPRESSAVG: 2440 16.5841 -87.6363 10.6293 -82.9075 -155.662 -28.874 28.0352 -5.50626 149.977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2440 CPU: 6.44966, 0.00253326/step Wall: 6.44966, 0.00253326/step, 0.000394062 hours remaining, 196.570312 MB of memory in use. ENERGY: 2440 246.8585 779.3116 1722.3894 33.2400 -268353.8304 32607.2525 73.7150 0.0000 5743.3585 -227147.7048 49.7207 -232891.0633 -227131.9574 49.7932 -62.4659 -19.5852 539234.7866 3.6857 3.6329 PRESSURE: 2480 -10.111 -28.2324 19.7223 -22.0134 -60.3944 44.4523 145.732 49.6478 87.4689 GPRESSURE: 2480 21.4912 -5.31051 1.08725 -13.0795 -11.9161 36.4729 194.308 85.0693 139.923 PRESSAVG: 2480 83.004 -7.50233 -42.6539 1.89729 -88.5118 -1.97011 59.4054 12.7752 16.6457 GPRESSAVG: 2480 83.7339 -5.89678 -43.1991 0.828553 -88.7029 -0.668839 62.5488 9.40668 16.8108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2480 CPU: 6.55141, 0.00254386/step Wall: 6.55141, 0.00254386/step, 0.000367447 hours remaining, 196.570312 MB of memory in use. ENERGY: 2480 247.0140 797.6991 1719.7502 33.3416 -268473.8187 32658.0630 76.8834 0.0000 5828.8436 -227112.2237 50.4607 -232941.0673 -227094.9837 50.0795 5.6545 49.8326 539016.4641 3.7126 3.9473 PRESSURE: 2520 22.1239 -52.3711 1.94964 -37.8667 -192.232 -29.8954 109.423 -58.5434 1.40866 GPRESSURE: 2520 46.804 -45.1131 35.8302 -39.0854 -141.212 -48.9783 83.6984 -51.2101 48.4845 PRESSAVG: 2520 -16.2502 -72.4604 9.75187 -58.3318 -29.7569 5.45386 133.936 -6.9098 61.4381 GPRESSAVG: 2520 -19.8148 -73.3876 9.95901 -55.9823 -27.2214 1.1389 128.738 -2.92829 62.1412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2520 CPU: 6.65281, 0.00253504/step Wall: 6.65281, 0.00253504/step, 0.000338005 hours remaining, 196.570312 MB of memory in use. ENERGY: 2520 255.4307 801.2281 1729.4695 36.7404 -268406.7193 32618.3842 77.5251 0.0000 5800.1575 -227087.7837 50.2124 -232887.9412 -227072.3606 50.3521 -56.2332 -15.3079 538891.4229 5.1437 5.0350 PRESSURE: 2560 -95.8932 -118.56 35.5223 -82.4428 -140.344 -18.9145 70.5621 -58.0008 -7.89252 GPRESSURE: 2560 -39.4181 -131.651 28.6921 -73.4529 -99.3771 -26.0361 98.8585 -38.7743 25.1454 PRESSAVG: 2560 39.7712 -37.6669 61.3124 -12.9386 -123.81 -15.1478 134.858 -55.6963 79.0179 GPRESSAVG: 2560 41.4361 -38.3811 59.6899 -12.2025 -124.698 -12.3271 137.315 -57.6348 78.0351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2560 CPU: 6.75536, 0.00256367/step Wall: 6.75536, 0.00256367/step, 0.000313338 hours remaining, 196.570312 MB of memory in use. ENERGY: 2560 246.2224 797.3383 1722.1144 32.2251 -268330.8693 32562.3357 76.9287 0.0000 5839.5382 -227054.1664 50.5533 -232893.7046 -227039.5218 50.4942 -81.3765 -37.8833 539203.6273 -1.6737 -1.7421 PRESSURE: 2600 -128.839 54.9978 28.9735 97.7799 -101.054 -31.4638 0.82347 -55.5799 95.832 GPRESSURE: 2600 -87.5737 60.2513 42.0841 102.158 -45.6323 -29.0544 3.93059 -58.8445 129.367 PRESSAVG: 2600 11.5481 -15.7932 43.5497 25.6 -49.1284 -29.5338 49.9663 -61.9692 30.3276 GPRESSAVG: 2600 14.445 -19.5201 43.7899 22.265 -51.8822 -28.4688 49.9104 -57.6455 30.3321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2600 CPU: 6.85685, 0.00253728/step Wall: 6.85685, 0.00253728/step, 0.00028192 hours remaining, 196.570312 MB of memory in use. ENERGY: 2600 245.3279 797.7366 1730.5760 33.8831 -268371.1005 32598.6842 77.5962 0.0000 5866.4456 -227020.8509 50.7863 -232887.2966 -227004.9125 50.7731 -44.6870 -1.2796 538609.8084 -2.4176 -2.3684 PRESSURE: 2640 11.162 -27.9887 85.5021 -21.7208 -39.301 0.870977 13.8288 -4.70528 177.488 GPRESSURE: 2640 59.1978 -13.0079 109.677 -2.42696 -25.8106 6.23882 -1.48716 -21.6055 246.367 PRESSAVG: 2640 -48.9767 -27.3773 42.1194 -3.92052 -62.8345 19.4876 -8.88061 9.58629 122.975 GPRESSAVG: 2640 -51.7167 -24.8519 40.7752 -1.47879 -62.9075 18.085 -8.23307 6.62707 125.803 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2640 CPU: 6.95875, 0.00254745/step Wall: 6.95875, 0.00254745/step, 0.000254745 hours remaining, 196.570312 MB of memory in use. ENERGY: 2640 254.0634 787.5668 1711.5421 35.7515 -268541.5614 32779.8021 74.2522 0.0000 5898.5895 -226999.9938 51.0645 -232898.5833 -226984.2393 50.7451 49.7829 93.2513 538739.5740 3.7212 3.7262 PRESSURE: 2680 13.3902 1.20344 53.8327 -24.8253 -191.149 -76.2425 -66.2627 -60.8747 59.2091 GPRESSURE: 2680 31.9934 -0.386462 65.1339 -50.7896 -117.887 -99.2482 -88.8953 -59.2305 95.2929 PRESSAVG: 2680 -34.2036 -27.0616 73.3224 -35.8164 -134.569 -21.8277 -34.4642 -21.3048 168.164 GPRESSAVG: 2680 -36.4716 -22.3807 77.874 -38.3588 -132.495 -21.5776 -37.2667 -24.0618 168.307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2680 CPU: 7.06028, 0.00253835/step Wall: 7.06028, 0.00253835/step, 0.000225631 hours remaining, 196.570312 MB of memory in use. ENERGY: 2680 251.8543 802.2829 1731.3582 32.1971 -268496.7725 32707.1150 73.9003 0.0000 5901.8726 -226996.1921 51.0930 -232898.0647 -226980.4481 51.1185 -39.5167 3.1330 538901.2696 -0.2027 -0.2197 PRESSURE: 2720 -83.3556 -28.7707 24.3752 -101.079 -38.3975 -24.6849 -39.745 -2.54986 -59.6988 GPRESSURE: 2720 -13.1958 -25.7655 22.1663 -119.253 8.61267 -24.0828 -24.8085 3.97642 -43.7247 PRESSAVG: 2720 -52.228 -24.3231 65.4131 -75.3688 -18.1958 -28.3116 -26.7852 -6.23803 73.5361 GPRESSAVG: 2720 -49.6143 -27.6555 62.6269 -78.4588 -19.1251 -31.2272 -24.8309 -1.65323 71.4746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2720 CPU: 7.16212, 0.00254581/step Wall: 7.16212, 0.00254581/step, 0.000198007 hours remaining, 196.570312 MB of memory in use. ENERGY: 2720 247.5119 798.2392 1728.8914 33.1826 -268385.3235 32581.0650 72.8338 0.0000 5945.9022 -226977.6974 51.4741 -232923.5996 -226959.3353 51.2367 -60.4840 -16.1026 538795.4451 1.0374 0.9117 PRESSURE: 2760 -10.3082 -12.8299 38.008 -76.23 66.2935 59.3296 14.8475 56.6742 157.774 GPRESSURE: 2760 13.7373 -35.1829 10.3361 -36.9589 123.007 78.7318 47.0535 26.8667 199.329 PRESSAVG: 2760 -1.58264 -31.2937 -14.9613 -99.2955 -44.4296 18.5799 -59.2518 27.8269 57.1997 GPRESSAVG: 2760 -2.12264 -33.5745 -17.5316 -92.5795 -44.3174 23.0389 -57.465 26.7823 57.3105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2760 CPU: 7.26395, 0.0025457/step Wall: 7.26394, 0.0025457/step, 0.000169714 hours remaining, 196.570312 MB of memory in use. ENERGY: 2760 245.9300 793.8881 1729.5368 32.9047 -268422.5053 32665.7297 72.0856 0.0000 5946.8215 -226935.6089 51.4821 -232882.4303 -226918.8177 51.4660 71.2530 112.0241 538648.0025 3.7292 3.6235 PRESSURE: 2800 -245.527 -70.0745 32.6511 -106.765 -172.882 -19.5987 72.1438 -42.0277 -55.6406 GPRESSURE: 2800 -208.431 -88.4122 63.3623 -107.345 -131.921 5.96094 91.835 -65.8877 -5.91622 PRESSAVG: 2800 -76.0929 5.20441 4.07823 -45.0449 4.72088 9.8219 12.5172 -3.72499 71.9588 GPRESSAVG: 2800 -75.6746 5.28501 3.25526 -45.071 6.04538 5.06137 12.7442 -4.92392 70.1114 TIMING: 2800 CPU: 7.36573, 0.00254461/step Wall: 7.36573, 0.00254461/step, 0.000141367 hours remaining, 196.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 253.7205 800.5866 1719.7670 35.5514 -268209.2177 32408.0222 69.1518 0.0000 5996.6427 -226925.7755 51.9134 -232922.4182 -226908.6237 51.7044 -158.0163 -115.4227 538694.0594 0.1956 0.1607 PRESSURE: 2840 20.3031 -23.2178 48.1978 -33.0219 -101.302 -39.1354 133.419 -45.1013 73.0229 GPRESSURE: 2840 63.1601 -7.44739 50.0733 -32.9307 -47.0601 -37.2854 110.03 -54.9728 100.223 PRESSAVG: 2840 -41.2539 -105.77 -11.7549 -127.979 -49.021 -3.33658 57.9375 -22.3592 78.447 GPRESSAVG: 2840 -39.6463 -107.312 -8.06136 -131.706 -51.2686 0.726256 55.2179 -24.1973 78.8368 TIMING: 2840 CPU: 7.46738, 0.00254133/step Wall: 7.46738, 0.00254133/step, 0.000112948 hours remaining, 196.570312 MB of memory in use. ENERGY: 2840 255.2430 802.0984 1723.8260 37.0522 -268406.5427 32636.9845 71.8056 0.0000 6001.9137 -226877.6192 51.9590 -232879.5329 -226861.8238 51.9327 -2.6587 38.7744 538432.5730 -3.9427 -4.0260 PRESSURE: 2880 -160.112 -33.7485 79.1398 -26.6418 -13.7868 -34.0216 126.201 -22.8557 18.004 GPRESSURE: 2880 -106.924 5.96311 56.5941 -35.3381 15.0212 -1.29659 129.464 -35.8723 65.8356 PRESSAVG: 2880 -16.3227 12.7346 53.0651 10.4191 -19.6441 -10.2192 120.429 -4.30931 41.1021 GPRESSAVG: 2880 -15.3364 15.6902 50.1764 12.7159 -20.4006 -14.5768 125.903 -1.58996 40.5604 TIMING: 2880 CPU: 7.56906, 0.00254189/step Wall: 7.56906, 0.00254189/step, 8.47298e-05 hours remaining, 196.570312 MB of memory in use. ENERGY: 2880 242.8824 792.8814 1720.5406 34.7643 -268198.4395 32458.1550 70.1383 0.0000 6014.0793 -226864.9981 52.0643 -232879.0774 -226847.5988 52.0534 -51.9648 -8.6890 538706.4303 1.7118 1.6078 PRESSURE: 2920 -104.085 79.3163 43.2887 86.7702 -71.724 -42.666 73.4242 -12.3255 39.9169 GPRESSURE: 2920 -75.609 111.89 -18.7795 100.099 -14.5891 -44.6345 79.0774 -6.72267 82.6516 PRESSAVG: 2920 -66.5727 9.25204 -9.08506 16.6792 -7.47663 -7.87941 25.9369 15.7208 64.5086 GPRESSAVG: 2920 -69.7767 9.70268 -7.73155 16.4738 -7.46727 -7.81511 19.9739 15.4139 68.3171 TIMING: 2920 CPU: 7.67086, 0.00254498/step Wall: 7.67086, 0.00254498/step, 5.65551e-05 hours remaining, 196.570312 MB of memory in use. ENERGY: 2920 265.0910 811.6299 1719.2249 33.0349 -268333.2716 32549.8404 77.2378 0.0000 6035.5614 -226841.6512 52.2503 -232877.2126 -226823.5302 52.2021 -45.2972 -2.5155 538738.0871 -3.1803 -2.9756 PRESSURE: 2960 -33.4815 -30.8573 46.171 -23.582 -48.9331 120.695 83.5584 138.353 -118.659 GPRESSURE: 2960 -6.59515 -8.45289 67.7155 -61.5043 1.49435 141.92 85.8708 129.756 -66.9859 PRESSAVG: 2960 -21.6721 -6.93201 32.4157 -3.87966 -58.6126 31.3438 65.0162 52.6733 93.5558 GPRESSAVG: 2960 -19.9945 -10.0187 31.0308 -4.86166 -56.7736 34.7094 66.8995 50.2133 90.5791 TIMING: 2960 CPU: 7.77222, 0.00253407/step Wall: 7.77222, 0.00253407/step, 2.81564e-05 hours remaining, 196.570312 MB of memory in use. ENERGY: 2960 244.1933 798.9574 1729.9978 33.2156 -268313.5549 32499.1658 74.4680 0.0000 6114.9090 -226818.6478 52.9372 -232933.5568 -226801.1274 52.4574 -67.0247 -24.0289 538799.8268 4.4237 4.6037 WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.004 seconds, 196.570 MB of memory in use PRESSURE: 3000 61.5453 -90.4927 -46.576 -91.7242 -200.19 43.5685 23.5568 54.4014 18.1455 GPRESSURE: 3000 108.718 -110.226 -16.8539 -69.1995 -176.722 66.6377 18.7973 45.709 67.0744 PRESSAVG: 3000 6.81636 -8.00898 10.6449 -2.23273 -28.6668 71.3159 62.9682 88.8381 16.14 GPRESSAVG: 3000 6.60226 -5.88146 14.1391 -5.4347 -29.1805 70.3197 62.2022 87.1544 16.5293 TIMING: 3000 CPU: 7.87924, 0.00267549/step Wall: 7.87924, 0.00267549/step, 0 hours remaining, 196.570312 MB of memory in use. ENERGY: 3000 249.3877 812.1858 1715.9369 36.0137 -268293.3794 32519.0006 75.3886 0.0000 6080.2112 -226805.2548 52.6369 -232885.4660 -226787.2057 52.5839 -40.1666 -0.3101 538917.5375 -1.9035 -2.0163 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, 196.570 MB of memory in use TCL: Setting parameter langevintemp to 64 TCL: Setting parameter langevinpistontemp to 64 TCL: Running for 600 steps PRESSURE: 3000 60.014 -92.7185 -46.4367 -93.9497 -201.4 44.3989 23.6958 55.232 19.4472 GPRESSURE: 3000 108.807 -110.397 -16.8797 -69.3702 -176.75 66.713 18.7712 45.7845 67.1235 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 3000 249.3877 812.1858 1715.9369 36.0137 -268293.3792 32519.0006 75.3886 0.0000 6079.9968 -226805.4691 52.6350 -232885.4659 -226788.3930 52.6350 -40.6464 -0.2731 538917.5375 -40.6464 -0.2731 PRESSURE: 3040 -32.0392 6.2248 -17.1141 30.0339 -36.2281 -27.8301 34.9572 -3.79977 16.5658 GPRESSURE: 3040 13.5362 25.543 -10.0476 30.1688 -0.319699 -51.5744 28.2689 43.8449 63.0498 PRESSAVG: 3040 46.8232 -39.9801 1.33049 -23.4843 -81.3128 9.70627 70.7483 24.4579 34.223 GPRESSAVG: 3040 48.2928 -42.4945 -1.40613 -23.2742 -82.374 10.3566 73.2316 24.6937 34.07 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3040 CPU: 7.99705, 0.00252076/step Wall: 7.99705, 0.00252076/step, 0.000392118 hours remaining, 197.855469 MB of memory in use. ENERGY: 3040 234.5291 810.0115 1729.4046 34.2619 -268293.5500 32512.1748 73.8575 0.0000 6098.8543 -226800.4563 52.7982 -232899.3106 -226783.6758 52.6083 -17.2338 25.4221 538664.1234 -0.0889 -0.0037 PRESSURE: 3080 -216.916 -125.328 -25.4835 -115.078 -241.194 -8.15702 -12.2298 34.5162 111.157 GPRESSURE: 3080 -185.323 -116.404 -45.5865 -113.928 -186.129 -5.63842 -7.64866 24.3076 155.487 PRESSAVG: 3080 -7.8364 -46.0149 5.15964 -26.6903 -73.1065 -9.04398 38.7433 25.4398 96.3211 GPRESSAVG: 3080 -9.57948 -42.6176 6.75783 -27.5183 -73.9526 -9.14419 35.6982 25.7824 98.0725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3080 CPU: 8.09836, 0.00253265/step Wall: 8.09836, 0.00253265/step, 0.000365827 hours remaining, 197.886719 MB of memory in use. ENERGY: 3080 259.0971 816.6111 1723.5455 33.3226 -268303.1015 32480.2121 72.9401 0.0000 6151.6719 -226765.7011 53.2555 -232917.3730 -226747.0820 53.0601 -115.6509 -71.9885 538758.5171 5.1261 4.8468 PRESSURE: 3120 -118.898 -43.5864 42.3898 -29.5129 -172.174 2.0166 14.1737 31.468 33.9482 GPRESSURE: 3120 -79.2019 -53.1368 43.1318 -49.0422 -138.488 16.0236 6.85164 28.9623 86.5653 PRESSAVG: 3120 -41.3316 -68.3774 24.4285 -59.7576 -87.0699 -34.0928 12.8537 8.73189 112.4 GPRESSAVG: 3120 -41.3715 -67.335 20.1902 -60.1288 -85.2874 -35.5402 15.8371 11.4162 110.628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3120 CPU: 8.20008, 0.00254289/step Wall: 8.20007, 0.00254289/step, 0.000339053 hours remaining, 197.886719 MB of memory in use. ENERGY: 3120 246.4754 809.3727 1722.0005 35.0904 -268293.4706 32523.2745 72.6307 0.0000 6156.2981 -226728.3283 53.2955 -232884.6264 -226710.0926 53.2179 -85.7082 -43.7084 538449.6621 -5.3339 -5.3437 PRESSURE: 3160 63.3407 -90.0141 22.3738 -89.551 -61.7642 -60.1928 -35.6127 -78.2774 120.716 GPRESSURE: 3160 105.339 -66.6893 67.3306 -97.6147 -19.6676 -72.9539 -41.2333 -46.8056 161.876 PRESSAVG: 3160 -43.878 14.9778 -0.129445 24.5538 -94.7716 -45.4389 -35.5759 -38.5186 126.64 GPRESSAVG: 3160 -43.6795 13.6551 6.07518 24.5806 -94.2752 -45.6154 -41.177 -39.2355 125.956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3160 CPU: 8.30207, 0.00254984/step Wall: 8.30207, 0.00254984/step, 0.000311647 hours remaining, 197.886719 MB of memory in use. ENERGY: 3160 258.4530 796.3151 1728.1070 34.9925 -268454.2260 32705.2947 72.4877 0.0000 6181.8821 -226676.6940 53.5170 -232858.5761 -226659.3910 53.4666 40.7640 82.5158 538214.4798 -4.0032 -3.9997 PRESSURE: 3200 -80.9319 70.3261 68.7542 60.6427 -124.352 -38.9831 9.35192 -70.1782 106.058 GPRESSURE: 3200 -30.2079 36.0503 53.0949 58.595 -90.9528 -71.9135 18.0476 -67.4389 147.95 PRESSAVG: 3200 -9.06172 -58.9864 45.5854 -59.0015 -34.9488 -33.1385 -21.9993 -64.0487 59.2637 GPRESSAVG: 3200 -10.6113 -59.0857 43.0917 -54.6661 -35.3731 -29.5637 -16.5366 -67.6024 61.7495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3200 CPU: 8.40358, 0.00253777/step Wall: 8.40358, 0.00253777/step, 0.000281974 hours remaining, 197.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 252.6637 806.3286 1733.3795 34.6349 -268368.2766 32596.4538 68.3843 0.0000 6222.7975 -226653.6343 53.8712 -232876.4318 -226635.7457 53.6630 -33.0753 8.9297 538273.9183 5.0844 5.2550 PRESSURE: 3240 27.129 -1.32323 -66.3504 2.04722 -18.9813 -81.7325 -73.5125 -94.5216 137.742 GPRESSURE: 3240 91.6085 25.8708 -79.9572 -10.5693 20.6676 -78.7357 -73.8584 -71.142 158.253 PRESSAVG: 3240 46.9069 -8.21417 -16.6937 -20.7488 -79.2266 -56.2362 -54.4009 -76.8566 47.1996 GPRESSAVG: 3240 49.0821 -6.44591 -15.4688 -21.1577 -82.4564 -59.7032 -55.1323 -68.269 48.2659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3240 CPU: 8.5051, 0.00253802/step Wall: 8.5051, 0.00253802/step, 0.000253802 hours remaining, 197.886719 MB of memory in use. ENERGY: 3240 253.6022 807.9343 1726.9770 35.5604 -268498.7852 32730.0919 71.0146 0.0000 6221.4048 -226652.1999 53.8592 -232873.6047 -226634.5180 53.8530 48.6300 90.1765 537980.4999 4.9600 4.9639 PRESSURE: 3280 -68.0749 -74.8379 48.2502 -54.3319 -54.6736 92.6826 61.6012 95.4572 -75.0225 GPRESSURE: 3280 -36.6822 -42.825 35.3273 -80.2643 -17.0235 67.8743 64.3511 115.372 -17.5002 PRESSAVG: 3280 -2.94435 -30.2865 -27.1894 -15.8904 -48.6207 -68.3073 -22.7052 -76.749 58.8456 GPRESSAVG: 3280 -2.61739 -29.5972 -29.7533 -13.8177 -46.4846 -69.0041 -19.1099 -77.8831 56.1484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3280 CPU: 8.60632, 0.0025305/step Wall: 8.60632, 0.0025305/step, 0.000224933 hours remaining, 197.886719 MB of memory in use. ENERGY: 3280 259.4004 818.4300 1722.9873 34.4749 -268329.1258 32548.1386 76.7201 0.0000 6229.3896 -226639.5848 53.9283 -232868.9744 -226621.6660 53.8733 -65.9237 -23.7353 538062.4248 2.4268 2.3488 PRESSURE: 3320 -177.398 3.54927 48.0166 27.1798 -119.164 -66.0434 57.8006 -35.8692 -74.121 GPRESSURE: 3320 -135.496 -13.9992 30.8225 43.4339 -82.1493 -73.4749 49.4798 -67.309 -33.628 PRESSAVG: 3320 -12.4946 -42.1425 16.6349 -25.5368 -6.04225 -35.9195 31.7321 -14.2335 51.4232 GPRESSAVG: 3320 -12.7356 -41.1272 19.1387 -29.5617 -5.19957 -31.0092 27.5377 -19.0091 50.8003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3320 CPU: 8.7075, 0.00252948/step Wall: 8.7075, 0.00252948/step, 0.000196738 hours remaining, 197.886719 MB of memory in use. ENERGY: 3320 261.0287 820.4022 1712.6183 38.6613 -268258.4305 32474.9154 79.3308 0.0000 6284.6496 -226586.8242 54.4067 -232871.4738 -226567.1317 54.2019 -123.5612 -83.7577 538296.4284 10.9621 10.9550 PRESSURE: 3360 -187.669 -104.057 -16.2736 -55.4098 -273.969 -153.267 7.97433 -103.607 -90.4719 GPRESSURE: 3360 -126.369 -83.4109 8.67912 -73.8568 -255.53 -161.17 -31.6847 -102.086 -35.4059 PRESSAVG: 3360 -52.8494 -48.3099 17.1432 -14.9645 -2.26693 -47.4199 32.8729 -4.91963 33.3471 GPRESSAVG: 3360 -53.0271 -50.6567 15.7315 -12.4802 -2.69364 -52.2739 33.7997 -4.20338 33.9004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3360 CPU: 8.80888, 0.00253461/step Wall: 8.80888, 0.00253461/step, 0.000168974 hours remaining, 197.886719 MB of memory in use. ENERGY: 3360 257.7728 816.6419 1729.3213 33.3471 -268144.4337 32355.9170 74.3251 0.0000 6300.4729 -226576.6356 54.5437 -232877.1085 -226557.0101 54.3433 -184.0368 -139.1018 538453.5295 -7.2564 -7.2735 PRESSURE: 3400 150.414 87.0522 -78.245 141.608 57.587 82.8214 -51.7176 131.108 95.3762 GPRESSURE: 3400 207.1 56.8358 -111.865 130.832 100.535 61.499 -32.0857 131.303 124.234 PRESSAVG: 3400 -6.63854 3.08608 -62.8497 59.0551 -46.5049 -31.4941 -37.7356 18.9015 54.8599 GPRESSAVG: 3400 -7.07242 2.64383 -63.2614 56.1957 -45.9321 -28.2903 -35.2359 17.0126 54.0809 TIMING: 3400 CPU: 8.91032, 0.00253599/step Wall: 8.91032, 0.00253599/step, 0.000140888 hours remaining, 197.886719 MB of memory in use. ENERGY: 3400 244.0310 813.2146 1738.9712 31.1953 -268530.6721 32735.8663 71.8191 0.0000 6348.5519 -226547.0227 54.9599 -232895.5745 -226529.2256 54.4815 101.1258 143.9563 537771.0204 0.5722 0.3588 PRESSURE: 3440 15.6419 -72.7628 -71.7313 -36.4807 -43.2122 -33.5009 -14.8243 -17.8426 131.623 GPRESSURE: 3440 66.6983 -97.9909 -84.1166 9.7405 -6.43319 -54.1671 -22.7173 55.7625 172.28 PRESSAVG: 3440 -10.6633 -1.09635 -4.1269 49.3171 20.7897 2.38344 40.686 31.353 23.8561 GPRESSAVG: 3440 -10.4816 -6.56883 -1.44841 54.4321 17.8541 -1.00329 36.3836 34.9142 26.7902 TIMING: 3440 CPU: 9.0113, 0.00252431/step Wall: 9.0113, 0.00252431/step, 0.000112191 hours remaining, 197.886719 MB of memory in use. ENERGY: 3440 254.0551 809.2365 1729.5305 36.5742 -268403.1849 32674.9111 74.6310 0.0000 6313.1682 -226511.0784 54.6536 -232824.2466 -226492.6496 54.7494 34.6843 77.5151 538042.9611 11.3275 11.3876 PRESSURE: 3480 -140.889 48.3031 -70.0928 51.1879 -14.6778 22.7869 25.9205 10.4703 -70.1261 GPRESSURE: 3480 -111.091 27.2474 -69.294 62.0246 29.3884 65.831 44.1064 -42.5109 -15.2048 PRESSAVG: 3480 -40.7175 -38.0153 -48.6148 -17.9687 33.2024 20.8402 25.9632 19.5322 3.1716 GPRESSAVG: 3480 -40.2064 -32.8301 -53.4847 -18.6837 33.6655 21.0842 30.8896 19.4477 2.16211 TIMING: 3480 CPU: 9.11347, 0.00255428/step Wall: 9.11347, 0.00255428/step, 8.51427e-05 hours remaining, 197.886719 MB of memory in use. ENERGY: 3480 256.8950 818.3942 1732.5644 30.6138 -268239.5465 32471.8258 78.9990 0.0000 6361.2736 -226488.9807 55.0700 -232850.2543 -226471.9440 54.8384 -75.2310 -32.3024 538591.9332 -1.4478 -1.4596 PRESSURE: 3520 5.33736 -36.3381 -12.0748 -56.1833 -88.8509 -6.9905 87.4205 -42.9855 29.3482 GPRESSURE: 3520 46.2454 -32.6666 -17.4192 -42.2507 -51.761 13.2045 60.9845 -71.5151 81.767 PRESSAVG: 3520 10.0839 -37.8575 -46.6667 -41.8745 -42.0924 32.8798 61.1246 8.38829 68.4688 GPRESSAVG: 3520 7.64635 -35.4748 -41.6294 -44.1264 -40.1929 35.3293 55.0665 7.47547 68.8367 TIMING: 3520 CPU: 9.21493, 0.00253648/step Wall: 9.21493, 0.00253648/step, 5.63663e-05 hours remaining, 197.886719 MB of memory in use. ENERGY: 3520 268.3585 817.3283 1733.3057 37.4247 -268427.4492 32669.0578 79.8011 0.0000 6361.9161 -226460.2569 55.0756 -232822.1730 -226442.9050 55.1695 -18.0551 25.4171 538313.6855 12.1534 12.0967 PRESSURE: 3560 -65.5212 -53.299 57.8361 -107.196 -69.2426 4.76689 73.9622 -33.7746 -2.94261 GPRESSURE: 3560 -5.11348 -66.6515 66.8343 -107.268 -32.8976 63.1874 65.5952 -97.5622 31.0244 PRESSAVG: 3560 3.47378 15.5816 -9.24303 -17.7732 -15.8187 -41.7931 44.6367 -78.6525 6.77553 GPRESSAVG: 3560 5.77686 12.5819 -9.77388 -13.2911 -18.2328 -39.1256 45.8411 -84.7737 6.28557 TIMING: 3560 CPU: 9.31692, 0.00254991/step Wall: 9.31692, 0.00254991/step, 2.83324e-05 hours remaining, 197.886719 MB of memory in use. ENERGY: 3560 242.6040 805.2340 1729.6021 35.8693 -268317.4888 32582.5318 74.6920 0.0000 6420.8789 -226426.0767 55.5860 -232846.9557 -226407.9247 55.3023 -45.9021 -2.3289 538679.2943 -1.8565 -2.0568 PRESSURE: 3600 -260.268 14.0354 4.75594 -45.581 -51.5848 -46.3551 -5.20126 -80.5986 -28.5222 GPRESSURE: 3600 -230.333 37.4949 16.8144 -31.6429 2.96252 -39.3575 -55.2846 -71.1867 14.6611 PRESSAVG: 3600 -48.3711 -2.04887 -39.8671 -64.5509 27.7183 29.6817 -41.6476 -8.4874 40.64 GPRESSAVG: 3600 -52.4088 -0.965579 -41.6293 -67.7433 31.9355 29.1842 -39.5065 -8.27064 40.3546 TIMING: 3600 CPU: 9.41792, 0.00252482/step Wall: 9.41792, 0.00252482/step, 0 hours remaining, 197.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 267.5162 830.3132 1730.2004 38.9656 -268265.4310 32515.2143 75.1212 0.0000 6398.1086 -226409.9916 55.3889 -232808.1002 -226392.0353 55.2693 -113.4583 -70.9031 538507.4517 6.6624 6.6271 TCL: Setting parameter langevintemp to 65 TCL: Setting parameter langevinpistontemp to 65 TCL: Running for 600 steps PRESSURE: 3600 -260.731 14.2603 3.82656 -45.3559 -53.3082 -46.2988 -6.13015 -80.5424 -31.2981 GPRESSURE: 3600 -230.198 37.4134 16.866 -31.7242 2.90338 -39.4257 -55.2326 -71.2552 14.3906 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 267.5162 830.3132 1730.2004 38.9656 -268265.4309 32515.2141 75.1212 0.0000 6397.8917 -226410.2085 55.3870 -232808.1002 -226391.9494 55.3870 -115.1125 -70.9680 538507.4517 -115.1125 -70.9680 PRESSURE: 3640 -153.546 4.13309 27.2384 -33.7706 11.4024 -32.7439 24.2443 -61.2 48.2778 GPRESSURE: 3640 -100.213 6.62777 43.2897 -55.5128 55.62 23.8983 22.2563 -64.9457 77.3569 PRESSAVG: 3640 -64.2725 -39.9462 37.517 -84.2149 -2.17247 -39.6557 33.5159 -72.2651 51.3086 GPRESSAVG: 3640 -62.9579 -41.1707 38.3194 -83.2086 -2.3044 -41.3241 32.0574 -67.4126 50.1947 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3640 CPU: 9.52473, 0.00252593/step Wall: 9.52473, 0.00252593/step, 0.000392922 hours remaining, 197.886719 MB of memory in use. ENERGY: 3640 248.0724 804.3819 1728.9740 32.7611 -268247.0226 32525.5521 72.7243 0.0000 6455.5192 -226379.0377 55.8859 -232834.5569 -226360.6132 55.5848 -31.2887 10.9212 538489.8788 -5.0455 -5.0226 PRESSURE: 3680 -169.336 0.645426 -31.9674 -24.322 -47.3854 6.94837 -40.5639 21.4633 -323.962 GPRESSURE: 3680 -127.171 0.582522 -46.5228 -21.8006 -22.371 59.393 -56.3239 -16.3255 -260.254 PRESSAVG: 3680 -113.633 2.62399 -12.1699 -32.28 58.7819 17.4186 -20.2084 12.2559 48.4336 GPRESSAVG: 3680 -111.423 8.06034 -10.1286 -36.0974 57.9341 16.7776 -20.0736 10.6591 48.045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3680 CPU: 9.62581, 0.00252697/step Wall: 9.62581, 0.00252697/step, 0.000365006 hours remaining, 197.886719 MB of memory in use. ENERGY: 3680 258.9940 814.3820 1719.1179 35.4404 -268075.6735 32383.0965 75.1963 0.0000 6448.0097 -226341.4367 55.8209 -232789.4464 -226322.3717 55.9297 -180.2277 -136.5984 538570.5129 -2.1391 -1.8147 PRESSURE: 3720 -44.3484 19.8703 10.152 16.3163 30.7064 -82.6618 9.06115 -47.6985 139.771 GPRESSURE: 3720 -15.6752 -1.15901 -4.22385 53.7018 99.4004 -98.69 40.6635 -30.7965 165.131 PRESSAVG: 3720 -65.7421 -4.88656 -24.6163 -16.6549 17.8037 -34.4954 -33.4226 -8.22165 47.485 GPRESSAVG: 3720 -65.228 -12.4571 -28.0478 -13.7666 16.7059 -33.8089 -33.6547 -11.2823 47.6877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3720 CPU: 9.72749, 0.00254193/step Wall: 9.72749, 0.00254193/step, 0.000338924 hours remaining, 197.886719 MB of memory in use. ENERGY: 3720 247.0446 807.9282 1722.3452 36.7628 -268220.4925 32534.4218 74.8656 0.0000 6455.9514 -226341.1728 55.8897 -232797.1242 -226321.5501 55.8469 42.0430 82.9521 537993.2895 -0.1511 -0.2781 PRESSURE: 3760 -39.089 21.858 -55.738 23.6811 -30.5567 -121.018 -23.0428 -85.3689 -70.3519 GPRESSURE: 3760 4.24594 -4.23006 -26.4369 26.0711 9.71102 -146.967 -4.79495 -85.1243 -18.2899 PRESSAVG: 3760 -44.9579 -8.05526 -8.34776 -12.088 5.55022 -93.0623 2.18936 -58.518 42.8706 GPRESSAVG: 3760 -44.3892 -5.65025 -7.9912 -13.0916 6.86348 -92.882 4.64071 -60.1668 42.2724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3760 CPU: 9.8287, 0.00253017/step Wall: 9.8287, 0.00253017/step, 0.000309243 hours remaining, 197.886719 MB of memory in use. ENERGY: 3760 263.5689 788.7213 1744.2041 39.9348 -268224.1367 32496.5040 79.9554 0.0000 6476.4270 -226334.8212 56.0669 -232811.2481 -226315.3648 55.9621 -46.6659 -1.4443 538137.3578 1.1543 1.5822 PRESSURE: 3800 68.6429 -16.7835 -60.1054 2.70162 -183.505 -24.7089 -2.15249 5.48543 -5.32444 GPRESSURE: 3800 103.646 -39.7567 -41.6611 -1.29783 -127.806 -30.9842 -2.48499 13.5055 31.3269 PRESSAVG: 3800 14.9086 -6.61699 -34.6898 5.35079 -46.8418 -56.739 22.8556 -24.0432 27.8592 GPRESSAVG: 3800 13.3718 -7.28802 -36.9878 5.07486 -46.6562 -57.7871 21.5215 -19.7952 29.3053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3800 CPU: 9.93056, 0.00254659/step Wall: 9.93056, 0.00254659/step, 0.000282954 hours remaining, 197.886719 MB of memory in use. ENERGY: 3800 265.2778 810.4335 1728.7372 33.4206 -268226.2374 32526.6933 72.0895 0.0000 6497.9677 -226291.6178 56.2534 -232789.5855 -226271.0263 56.3214 -40.0621 2.3888 538142.7508 -1.3580 -1.3264 PRESSURE: 3840 -163.058 -90.5346 -108.12 -69.8641 -26.4721 -30.1624 -15.5875 -35.1576 -183.36 GPRESSURE: 3840 -119.407 -34.131 -70.5216 -90.3686 10.5753 -35.6954 -10.0668 -39.6445 -143.457 PRESSAVG: 3840 46.4191 -14.137 -102.53 6.21266 -65.1709 -56.8055 -27.8527 -40.678 35.0215 GPRESSAVG: 3840 47.25 -14.1092 -97.5694 6.93682 -66.2341 -56.557 -26.4565 -38.703 35.4957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3840 CPU: 10.0319, 0.00253409/step Wall: 10.0319, 0.00253409/step, 0.000253409 hours remaining, 197.886719 MB of memory in use. ENERGY: 3840 259.9565 794.3777 1718.0959 36.9857 -268086.3620 32397.4416 69.2303 0.0000 6538.7565 -226271.5178 56.6065 -232810.2743 -226251.1657 56.3043 -124.2965 -84.0965 538212.8274 5.4232 5.5039 PRESSURE: 3880 19.8441 102.178 -56.8711 91.9979 -141.094 -19.0332 55.7919 -43.4574 33.7945 GPRESSURE: 3880 69.2637 125.746 -77.1866 78.1563 -130.829 21.9764 47.3638 -59.7275 94.8932 PRESSAVG: 3880 20.3541 -19.6494 -67.1299 -16.0125 -45.0385 -57.1271 36.4675 -75.4887 13.2673 GPRESSAVG: 3880 20.3263 -16.6814 -70.2205 -19.8832 -46.9422 -55.6 37.6636 -76.8115 15.1486 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3880 CPU: 10.1333, 0.00253555/step Wall: 10.1333, 0.00253554/step, 0.000225382 hours remaining, 197.886719 MB of memory in use. ENERGY: 3880 255.1598 804.6364 1726.8900 36.3496 -268299.2504 32612.4995 71.9283 0.0000 6552.5958 -226239.1910 56.7263 -232791.7868 -226219.9467 56.7341 -29.1519 11.1093 538130.3458 -3.8057 -3.8224 PRESSURE: 3920 16.9997 -65.5244 18.3182 -107.362 9.36031 -36.7824 94.315 -80.4332 -73.1166 GPRESSURE: 3920 54.2964 -49.8507 -28.3366 -99.3782 51.6712 -30.9133 109.579 -88.3155 -21.9601 PRESSAVG: 3920 -48.0176 -26.3761 9.97254 -54.6823 23.9306 -15.1787 114.396 -48.3404 42.2904 GPRESSAVG: 3920 -49.8629 -25.3408 11.46 -53.5684 25.2515 -15.6991 112.621 -46.3555 42.7761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3920 CPU: 10.2349, 0.00253818/step Wall: 10.2349, 0.00253818/step, 0.000197414 hours remaining, 197.886719 MB of memory in use. ENERGY: 3920 257.0373 814.0194 1723.0591 38.1112 -268317.4785 32611.5485 75.2204 0.0000 6583.0988 -226215.3838 56.9904 -232798.4826 -226197.3749 56.7076 -15.5855 28.0025 538010.0683 6.0678 6.0549 PRESSURE: 3960 -74.5388 32.4393 -9.1002 -23.2174 -50.532 -88.1484 11.6725 -137.193 12.4371 GPRESSURE: 3960 -7.01287 48.3354 -35.6323 -43.5402 -24.2817 -127.188 32.0822 -92.6854 43.6831 PRESSAVG: 3960 -33.819 9.2499 -20.2285 -41.0389 -1.9785 -18.1874 31.246 -68.9823 25.5023 GPRESSAVG: 3960 -30.9417 5.40869 -22.8919 -37.6023 -3.51472 -21.561 30.2559 -67.1741 24.0639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3960 CPU: 10.3363, 0.00253522/step Wall: 10.3363, 0.00253522/step, 0.000169015 hours remaining, 197.886719 MB of memory in use. ENERGY: 3960 254.0121 801.1044 1730.8638 37.2371 -268302.6731 32616.5544 76.2649 0.0000 6589.4786 -226197.1579 57.0456 -232786.6365 -226176.4320 56.8988 -37.5446 4.1295 537967.8730 -3.4317 -3.4642 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 0.219 seconds, 197.887 MB of memory in use PRESSURE: 4000 -102.475 21.9095 13.7558 -30.1128 -136.827 -74.8686 -2.73653 -88.9693 -35.3287 GPRESSURE: 4000 -74.8339 37.8198 -18.8717 -35.4942 -101.017 -83.6163 14.9313 -58.8607 20.9748 PRESSAVG: 4000 -36.1177 40.7524 8.65605 -17.2538 -26.4791 -73.1512 2.97031 -103.102 72.9799 GPRESSAVG: 4000 -33.9531 44.0686 10.1694 -19.3637 -26.7852 -71.4937 7.88167 -106.501 71.1652 TIMING: 4000 CPU: 10.6582, 0.00804677/step Wall: 10.6582, 0.00804677/step, 0.000447043 hours remaining, 198.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 270.0396 808.2128 1735.2989 31.7343 -268168.9154 32420.3254 76.6814 0.0000 6651.0390 -226175.5841 57.5786 -232826.6230 -226157.1614 57.1525 -91.5436 -51.6252 537872.3269 3.4611 3.4757 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, 198.012 MB of memory in use PRESSURE: 4040 -20.6077 26.9295 -57.5961 16.0737 31.6219 -172.612 -63.2228 -175.873 -161.748 GPRESSURE: 4040 9.13856 41.3056 -29.9406 -8.00373 67.4977 -118.739 -51.3741 -202.722 -108.267 PRESSAVG: 4040 -8.64904 -7.01463 28.6571 -37.8244 13.7989 -89.4649 17.2633 -98.0225 -17.3815 GPRESSAVG: 4040 -11.1305 -9.79251 30.2561 -38.7245 17.0292 -88.7115 15.8615 -97.7045 -17.9138 TIMING: 4040 CPU: 10.765, 0.00267154/step Wall: 10.765, 0.00267154/step, 0.000118735 hours remaining, 198.011719 MB of memory in use. ENERGY: 4040 254.5255 828.5986 1726.4407 37.3479 -268167.5067 32457.8138 75.7961 0.0000 6616.8294 -226170.1548 57.2824 -232786.9842 -226151.1679 57.3916 -50.2446 -10.5435 537755.1286 -4.0772 -4.0050 PRESSURE: 4080 178.984 -35.2489 -32.3406 -39.4453 86.2139 -120.783 -11.0168 -109.468 59.2464 GPRESSURE: 4080 209.663 -38.9644 -3.87557 -29.4421 118.458 -124.866 -51.9972 -113.914 116.782 PRESSAVG: 4080 60.0301 15.4512 -34.1884 11.6782 -1.75653 -109.252 -34.1349 -103.522 -46.6277 GPRESSAVG: 4080 60.4756 20.856 -35.0855 15.149 -3.83858 -106.92 -34.9786 -104.799 -44.9511 TIMING: 4080 CPU: 10.867, 0.00254889/step Wall: 10.867, 0.00254889/step, 8.49629e-05 hours remaining, 198.011719 MB of memory in use. ENERGY: 4080 255.4121 807.4389 1731.4197 35.2285 -268392.4717 32673.4331 71.1288 0.0000 6658.1228 -226160.2879 57.6399 -232818.4107 -226139.3709 57.3517 108.1481 148.3008 537374.0100 3.8819 3.8953 PRESSURE: 4120 1.87143 38.9729 -24.1078 3.46889 -11.6504 -43.8043 10.0562 -20.7706 -28.8251 GPRESSURE: 4120 48.8994 38.4175 -13.8923 -11.3201 19.0867 -44.249 14.5449 -29.4626 21.8427 PRESSAVG: 4120 -13.6177 -3.52107 -57.8439 -28.3027 18.5642 -59.475 -24.0402 -42.838 23.3174 GPRESSAVG: 4120 -13.3894 -4.93562 -58.1152 -30.818 19.3171 -60.5502 -26.2392 -43.4491 22.1949 TIMING: 4120 CPU: 10.9678, 0.00252175/step Wall: 10.9678, 0.00252175/step, 5.6039e-05 hours remaining, 198.011719 MB of memory in use. ENERGY: 4120 253.9763 824.0424 1722.8153 36.4845 -268204.0558 32476.8958 68.2282 0.0000 6670.9142 -226150.6990 57.7506 -232821.6133 -226129.7121 57.5842 -12.8680 29.9429 537623.5362 9.4213 9.3742 PRESSURE: 4160 -17.2755 5.93922 15.55 -33.193 -52.3216 -14.628 37.9827 -1.9963 -43.4627 GPRESSURE: 4160 40.6867 3.73284 -13.6218 -56.0678 -15.9459 -11.1099 47.1636 10.6551 -13.5919 PRESSAVG: 4160 5.82669 -11.0675 -34.2591 -44.8411 -20.8399 -57.8754 -3.45735 -39.3709 5.39209 GPRESSAVG: 4160 7.24515 -12.5959 -36.002 -44.4735 -20.2322 -59.454 -1.73253 -37.2551 4.03126 TIMING: 4160 CPU: 11.0693, 0.00253648/step Wall: 11.0693, 0.00253648/step, 2.81831e-05 hours remaining, 198.011719 MB of memory in use. ENERGY: 4160 262.4574 827.9123 1734.7004 36.7403 -268080.9932 32391.5173 69.1512 0.0000 6629.7612 -226128.7530 57.3944 -232758.5142 -226110.5683 57.6860 -37.6866 3.7163 537703.7544 -3.2070 -2.9852 PRESSURE: 4200 -7.55167 6.62571 11.8502 -44.1196 -85.8678 -85.536 10.0089 -98.5002 -16.6731 GPRESSURE: 4200 21.5645 -22.4289 31.2186 -15.8127 -44.0283 -105.8 -21.8474 -46.1027 38.0719 PRESSAVG: 4200 34.2563 18.1913 -6.96377 -26.9108 -27.2177 -30.8573 2.61695 -31.3256 5.77081 GPRESSAVG: 4200 32.4376 18.427 -6.58027 -29.1037 -26.8644 -32.7387 3.74565 -28.3621 7.16547 TIMING: 4200 CPU: 11.1708, 0.00253872/step Wall: 11.1708, 0.00253872/step, 0 hours remaining, 198.011719 MB of memory in use. ENERGY: 4200 257.2603 826.9608 1725.9012 37.8561 -268149.7885 32432.0397 75.5191 0.0000 6682.6729 -226111.5783 57.8524 -232794.2512 -226091.4170 57.7079 -36.6975 5.2027 537815.9116 4.2698 4.2462 TCL: Setting parameter langevintemp to 66 TCL: Setting parameter langevinpistontemp to 66 TCL: Running for 600 steps PRESSURE: 4200 -6.36174 7.35387 12.5737 -43.3917 -85.177 -84.8833 10.7325 -97.8473 -18.2675 GPRESSURE: 4200 21.5909 -22.2688 31.1805 -15.6528 -43.7855 -105.903 -21.8854 -46.2052 37.8997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 4200 257.2603 826.9608 1725.9012 37.8561 -268149.7894 32432.0397 75.5191 0.0000 6682.4502 -226111.8019 57.8505 -232794.2521 -226092.1317 57.8505 -36.6021 5.2350 537815.9116 -36.6021 5.2350 PRESSURE: 4240 -50.4628 -59.7653 51.9208 -114.972 -28.1443 -126.228 15.2432 -117.416 20.1478 GPRESSURE: 4240 9.93945 -76.6983 43.8343 -138.359 0.511431 -75.6379 13.4433 -149.756 60.2028 PRESSAVG: 4240 10.0088 -32.8324 25.2169 -92.6593 -80.4886 -63.3819 0.122299 -67.1954 67.5592 GPRESSAVG: 4240 9.57069 -36.5679 25.3773 -88.3651 -81.4296 -55.3959 -4.94816 -71.1659 68.1487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4240 CPU: 11.278, 0.00253465/step Wall: 11.278, 0.00253465/step, 0.000394278 hours remaining, 198.011719 MB of memory in use. ENERGY: 4240 246.7453 826.9584 1727.9806 36.3712 -268084.2124 32399.4718 75.0829 0.0000 6690.2741 -226081.3280 57.9182 -232771.6021 -226060.0472 57.9216 -19.4864 23.5512 537597.9796 -0.9736 -1.2367 PRESSURE: 4280 -25.7477 -53.7335 37.5146 -106.129 -101.236 -19.8681 -14.4877 1.90338 93.6066 GPRESSURE: 4280 31.1335 -23.5395 -9.18003 -142.38 -67.447 -36.8892 -13.338 -5.2217 126.761 PRESSAVG: 4280 58.8912 -30.0569 31.6891 -89.1287 -46.9663 -43.1245 -13.2004 -26.399 17.753 GPRESSAVG: 4280 61.6575 -26.0732 31.7814 -95.2956 -47.7454 -49.5209 -13.7957 -22.3043 16.1808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4280 CPU: 11.3791, 0.00252732/step Wall: 11.3791, 0.00252732/step, 0.000365058 hours remaining, 198.011719 MB of memory in use. ENERGY: 4280 257.0959 823.7126 1730.8662 40.6096 -268168.3052 32500.6502 76.3051 0.0000 6685.2598 -226053.8058 57.8748 -232739.0656 -226033.5720 58.0220 -11.1258 30.1491 537587.9522 9.8926 10.0310 LDB: ============= START OF LOAD BALANCING ============== 14.9713 LDB: ============== END OF LOAD BALANCING =============== 14.9715 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.9731 PRESSURE: 4320 35.5617 22.4285 -10.0857 8.01808 -93.2799 -15.9821 -45.2232 4.46593 104.022 GPRESSURE: 4320 62.8517 64.7405 -7.35249 -24.8981 -46.1124 -24.3679 -21.9715 17.2371 149.812 PRESSAVG: 4320 -9.2335 -39.8781 -12.1449 -75.8289 -83.3873 -76.6009 -60.9644 -55.5536 90.5594 GPRESSAVG: 4320 -11.6961 -38.3981 -16.928 -76.1183 -82.4246 -74.7647 -55.6737 -56.6853 92.3417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4320 CPU: 11.4829, 0.00259652/step Wall: 11.4829, 0.00259652/step, 0.000346202 hours remaining, 197.953125 MB of memory in use. ENERGY: 4320 258.5442 835.9967 1719.1732 38.3008 -268315.5478 32635.7802 71.5214 0.0000 6719.7918 -226036.4396 58.1738 -232756.2314 -226015.7036 58.2117 15.4346 55.5170 537558.0606 -0.6871 -0.5930 PRESSURE: 4360 16.5629 -15.704 -29.8358 -7.05604 -65.5297 -181.688 -24.434 -177.736 -7.59261 GPRESSURE: 4360 57.9036 -13.7623 -46.1822 -0.45774 -21.4376 -233.629 -7.45288 -120.52 39.6126 PRESSAVG: 4360 33.5452 7.02031 -7.97714 5.23412 -44.8232 -93.2626 -25.3124 -77.8459 23.878 GPRESSAVG: 4360 33.4464 4.62517 -3.06739 11.4336 -44.5266 -98.7174 -26.2048 -77.6725 23.4514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4360 CPU: 11.584, 0.00252649/step Wall: 11.584, 0.00252649/step, 0.000308793 hours remaining, 198.023438 MB of memory in use. ENERGY: 4360 254.8408 829.7298 1717.7822 39.4405 -268295.4723 32619.5455 72.2892 0.0000 6724.5589 -226037.2853 58.2150 -232761.8442 -226016.2519 58.3022 -18.8531 25.3595 537676.0575 4.2000 4.1237 LDB: ============= START OF LOAD BALANCING ============== 15.2265 LDB: Largest compute 5788 load 0.018317 is 15.6% of average load 0.117758 LDB: Average compute 0.001349 is 1.1% of average load 0.117758 LDB: TIME 15.2302 LOAD: AVG 0.117758 MAX 0.164328 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 198.023 MB LDB: TIME 15.2305 LOAD: AVG 0.117758 MAX 0.164328 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 198.188 MB LDB: TIME 15.2306 LOAD: AVG 0.117758 MAX 0.164328 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 198.188 MB LDB: ============== END OF LOAD BALANCING =============== 15.2325 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.2369 PRESSURE: 4400 -154.461 18.3171 17.9311 33.8473 -152.337 -129.942 85.5009 -159.887 -169.337 GPRESSURE: 4400 -106.002 -26.6183 16.3532 62.144 -92.3249 -94.9757 90.1818 -152.438 -149.898 PRESSAVG: 4400 -9.46451 -47.3057 -14.6894 -35.5521 -1.71118 -120.549 23.6899 -136.939 25.0542 GPRESSAVG: 4400 -8.55442 -50.7846 -15.5426 -36.3385 -2.41669 -113.716 22.5359 -142.936 25.0804 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4400 CPU: 11.6966, 0.0028147/step Wall: 11.6966, 0.0028147/step, 0.000312745 hours remaining, 198.718750 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: 4400 255.0426 820.2180 1736.4047 37.5161 -267988.0609 32304.3136 73.7170 0.0000 6752.3661 -226008.4828 58.4558 -232760.8489 -225988.2517 58.4214 -158.7115 -116.0750 538171.0988 4.6262 4.7031 PRESSURE: 4440 -75.81 -21.2506 -40.0667 -0.581471 -29.0571 -34.306 47.4054 -60.2358 -79.8022 GPRESSURE: 4440 -64.0941 -77.1333 -87.9339 17.0722 27.296 -65.7625 94.735 -46.5081 -21.5101 PRESSAVG: 4440 0.593783 -44.3252 -29.5159 -21.5496 6.21559 -66.774 51.4284 -97.7423 -5.78325 GPRESSAVG: 4440 1.68971 -45.1887 -31.3038 -20.7141 6.69937 -71.0619 53.0367 -91.7284 -7.16849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4440 CPU: 11.7983, 0.002544/step Wall: 11.7983, 0.002544/step, 0.0002544 hours remaining, 198.789062 MB of memory in use. ENERGY: 4440 253.7828 815.9395 1731.7351 36.6769 -268118.7570 32461.6684 74.2415 0.0000 6765.0046 -225979.7082 58.5652 -232744.7129 -225958.3526 58.5900 -61.5565 -19.4361 537925.7201 0.3420 0.4069 PRESSURE: 4480 -149.564 11.1349 -29.5786 49.433 9.85797 -103.021 50.0232 -107.852 88.6754 GPRESSURE: 4480 -103.496 -23.4308 -55.3356 44.7526 52.1683 -95.9151 52.3504 -79.9576 132.851 PRESSAVG: 4480 -60.6343 21.0127 10.3102 54.0848 22.0452 -48.8273 91.9368 -65.0998 27.6979 GPRESSAVG: 4480 -63.8965 23.3793 8.21131 54.1892 23.3277 -47.2319 93.7184 -66.588 29.7515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4480 CPU: 11.8999, 0.00253817/step Wall: 11.8999, 0.00253817/step, 0.000225615 hours remaining, 198.789062 MB of memory in use. ENERGY: 4480 260.0958 818.0876 1737.8196 38.2362 -268261.2513 32576.9079 71.2178 0.0000 6806.6029 -225952.2835 58.9253 -232758.8864 -225930.9870 58.7389 -17.0101 27.1742 537798.1252 -3.6304 -3.6058 PRESSURE: 4520 221.596 -15.0618 31.9902 -8.54235 -97.7119 -97.3094 115.616 -89.6623 51.4162 GPRESSURE: 4520 267.163 -5.15787 42.8324 -39.6628 -31.8642 -74.2126 100.156 -113.07 65.8049 PRESSAVG: 4520 29.0941 -2.05535 -29.1078 21.2834 -6.58412 -70.176 55.3915 -66.9185 -8.01745 GPRESSAVG: 4520 31.3103 -4.83237 -21.1779 22.2258 -6.19743 -68.7205 51.9384 -69.6468 -10.6901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4520 CPU: 12.0015, 0.00254079/step Wall: 12.0015, 0.00254079/step, 0.000197617 hours remaining, 198.789062 MB of memory in use. ENERGY: 4520 260.4157 824.1069 1719.6399 35.3361 -268288.5180 32657.5675 72.2279 0.0000 6796.1494 -225923.0747 58.8348 -232719.2241 -225902.6295 58.9460 58.4334 100.3681 537596.9695 4.8309 4.8076 PRESSURE: 4560 76.9696 -1.22017 5.73538 -20.538 43.0632 23.3162 61.2696 38.0081 -71.2635 GPRESSURE: 4560 136.199 -25.0471 14.6377 -13.2263 93.6152 30.6114 50.6984 32.3378 -53.9848 PRESSAVG: 4560 68.7884 -11.0074 5.40933 -18.8833 -37.0972 -57.4211 78.5109 -44.5742 -13.4764 GPRESSAVG: 4560 70.104 -9.60399 2.16277 -18.971 -39.7741 -58.4821 76.6433 -42.8749 -12.0518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4560 CPU: 12.1031, 0.00253895/step Wall: 12.1031, 0.00253895/step, 0.000169263 hours remaining, 198.789062 MB of memory in use. ENERGY: 4560 253.9115 815.8835 1733.6375 33.6002 -268023.6051 32425.3126 71.6697 0.0000 6802.0480 -225887.5420 58.8859 -232689.5901 -225868.6197 58.9650 16.2564 58.6099 538093.1299 6.0716 6.0927 PRESSURE: 4600 104.614 -23.2147 -52.6818 -75.7837 103.109 -77.0953 -37.1661 -78.2208 -39.6624 GPRESSURE: 4600 102.709 -34.595 -38.9814 -58.4871 136.343 -64.2759 -44.5931 -106.923 53.0579 PRESSAVG: 4600 72.5855 11.1949 -4.85224 -24.2565 -44.2087 -35.8712 33.9431 -30.6679 6.40258 GPRESSAVG: 4600 72.9059 17.8511 -1.74908 -31.1938 -44.8496 -35.5027 36.0655 -28.6922 6.77609 TIMING: 4600 CPU: 12.2043, 0.0025323/step Wall: 12.2043, 0.0025323/step, 0.000140683 hours remaining, 198.789062 MB of memory in use. ENERGY: 4600 253.1105 833.5539 1719.6622 39.3849 -268134.5087 32495.7775 74.2376 0.0000 6867.5442 -225851.2379 59.4529 -232718.7821 -225830.8258 59.3276 56.0202 97.3700 537887.8186 11.5931 11.6108 PRESSURE: 4640 -92.4502 -75.3557 -5.62717 -158.98 -216.024 57.1593 -14.938 65.1705 -44.9836 GPRESSURE: 4640 -51.957 -80.148 -0.247404 -186.733 -167.491 50.3025 -12.2337 55.139 -9.53809 PRESSAVG: 4640 67.6335 -3.38578 -34.7337 -74.5815 -15.4004 29.0258 -37.5026 32.0571 -52.0866 GPRESSAVG: 4640 64.7347 -6.44657 -39.2969 -66.9539 -15.7349 25.5989 -37.3119 30.003 -48.6581 TIMING: 4640 CPU: 12.3057, 0.00253413/step Wall: 12.3057, 0.00253413/step, 0.000112628 hours remaining, 198.789062 MB of memory in use. ENERGY: 4640 262.4109 831.9344 1724.4174 36.6958 -267890.5258 32246.5036 75.5680 0.0000 6873.6339 -225839.3618 59.5056 -232712.9958 -225818.4709 59.3815 -117.8193 -76.3287 538271.4451 0.0489 0.1139 PRESSURE: 4680 -123.261 80.511 -18.2191 -33.5133 -101.567 -7.3688 -35.6675 -35.5695 -234.916 GPRESSURE: 4680 -80.832 85.6528 4.87333 -62.2548 -65.3974 12.0704 -25.106 -27.6944 -188.227 PRESSAVG: 4680 10.3981 -11.1899 35.6433 -115.446 -4.77232 7.57064 19.8779 -1.08476 -19.1974 GPRESSAVG: 4680 11.9437 -15.2726 40.354 -114.141 -4.63487 8.75503 18.1648 -3.16276 -20.2899 TIMING: 4680 CPU: 12.4076, 0.00254608/step Wall: 12.4076, 0.00254608/step, 8.48695e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 4680 251.2052 830.2414 1728.6657 40.9834 -267909.7012 32304.9512 76.8453 0.0000 6889.1578 -225787.6513 59.6400 -232676.8091 -225765.0026 59.5755 -153.2481 -111.4856 538191.1791 -4.5239 -4.3270 PRESSURE: 4720 -55.8569 42.611 -9.9524 -44.4589 -132.505 8.01604 -3.5408 -36.9006 -89.4162 GPRESSURE: 4720 -24.6685 11.7907 -3.61974 -48.803 -84.8011 14.4159 -5.12509 -9.44229 -47.0364 PRESSAVG: 4720 30.9879 36.1402 13.344 -63.6204 -69.1926 -27.1676 8.92816 -65.8098 7.94952 GPRESSAVG: 4720 31.909 40.2204 11.3512 -66.7883 -69.9347 -25.9017 7.60029 -62.8426 7.682 TIMING: 4720 CPU: 12.5093, 0.00254391/step Wall: 12.5093, 0.00254392/step, 5.65315e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 4720 263.9259 835.2451 1733.2077 39.8604 -268155.1202 32488.7229 73.4795 0.0000 6956.4287 -225764.2501 60.2223 -232720.6788 -225744.6545 59.7919 -92.5928 -52.1686 537743.9687 -10.0851 -10.1146 PRESSURE: 4760 35.274 51.9549 -51.8456 -35.2899 -36.1665 -51.9499 -7.46232 -93.0193 -7.74585 GPRESSURE: 4760 75.8947 69.4763 -36.3376 -47.1103 1.49003 -19.3652 -17.5549 -86.981 44.172 PRESSAVG: 4760 -11.9511 -7.31066 -24.2098 -95.7523 19.0328 -34.0105 -3.623 -78.8592 -16.3613 GPRESSAVG: 4760 -10.8335 -10.4681 -25.4965 -96.8398 20.2657 -34.0986 -0.921321 -79.401 -17.9082 TIMING: 4760 CPU: 12.6115, 0.0025558/step Wall: 12.6115, 0.00255579/step, 2.83977e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 4760 259.0377 823.5450 1730.3615 40.4146 -268091.1882 32502.9092 67.9441 0.0000 6932.5464 -225734.4296 60.0156 -232666.9760 -225714.8717 60.0187 -2.8795 40.5189 537735.8373 -3.0932 -2.8253 PRESSURE: 4800 -113.794 -69.8631 -0.0454418 -86.1274 -38.8542 -20.3996 76.9668 -43.0749 -14.5965 GPRESSURE: 4800 -70.8285 -8.9727 -3.39741 -102.351 -12.1759 6.97601 76.2599 -57.5827 31.9087 PRESSAVG: 4800 -4.01361 7.77269 -44.7347 -46.9076 43.4732 -56.3575 25.0969 -89.186 -27.6893 GPRESSAVG: 4800 -8.06236 9.31999 -45.6933 -48.6232 44.8477 -56.8441 26.7395 -89.5687 -26.2597 TIMING: 4800 CPU: 12.713, 0.00253719/step Wall: 12.713, 0.00253719/step, 0 hours remaining, 198.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 264.9113 819.8362 1727.5970 39.9437 -268014.3414 32420.7443 71.0517 0.0000 6955.0402 -225715.2171 60.2103 -232670.2572 -225694.1249 60.0768 -55.7482 -17.0319 537752.6251 3.9234 3.5085 TCL: Setting parameter langevintemp to 67 TCL: Setting parameter langevinpistontemp to 67 TCL: Running for 600 steps PRESSURE: 4800 -111.069 -68.8231 1.53698 -85.0876 -39.9244 -20.5016 78.5489 -43.1769 -17.1997 GPRESSURE: 4800 -70.8463 -9.04717 -3.26974 -102.426 -12.1836 6.96872 76.3873 -57.5899 32.1715 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 264.9113 819.8362 1727.5970 39.9437 -268014.3401 32420.7444 71.0517 0.0000 6954.8137 -225715.4422 60.2084 -232670.2559 -225695.3769 60.2084 -56.0643 -16.9528 537752.6251 -56.0643 -16.9528 PRESSURE: 4840 -41.0108 71.4864 -78.3544 164.305 100.092 -126.622 -31.7382 -135.44 2.81625 GPRESSURE: 4840 13.0972 44.5279 -143.817 162.329 141.736 -105.065 1.53476 -140.925 34.259 PRESSAVG: 4840 -76.3554 112.858 -53.1257 152.698 26.2739 -50.1408 10.2467 -63.9409 71.0049 GPRESSAVG: 4840 -72.44 115.646 -50.943 152.628 24.4422 -48.7056 8.83201 -59.8974 70.0239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4840 CPU: 12.8205, 0.00254438/step Wall: 12.8205, 0.00254438/step, 0.000395793 hours remaining, 198.789062 MB of memory in use. ENERGY: 4840 259.8102 814.5692 1731.2054 38.5681 -268126.1755 32549.6208 79.9153 0.0000 6945.1224 -225707.3642 60.1245 -232652.4866 -225686.0632 60.0528 20.6325 63.0307 537740.1106 6.9745 7.3420 PRESSURE: 4880 -94.2776 100.6 -30.9739 200.564 -64.2234 -30.8217 -21.8866 -37.6958 112.87 GPRESSURE: 4880 -67.3473 98.7053 -25.4631 223.634 -7.0825 -25.4135 1.68043 -24.5609 149.865 PRESSAVG: 4880 -74.0533 -9.35529 -19.6396 93.0752 -27.8598 -51.1999 1.13805 -57.2245 93.2114 GPRESSAVG: 4880 -76.4313 -10.7678 -17.3285 92.1191 -25.569 -52.1779 -1.61182 -59.3212 92.0785 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4880 CPU: 12.9221, 0.00253951/step Wall: 12.9221, 0.00253951/step, 0.000366818 hours remaining, 198.789062 MB of memory in use. ENERGY: 4880 267.1429 826.7100 1735.2666 34.3093 -268137.4583 32521.9398 78.6562 0.0000 6970.2577 -225703.1757 60.3421 -232673.4334 -225681.9238 60.3672 -15.2105 25.1451 537839.7513 -2.9006 -3.3072 PRESSURE: 4920 -94.9533 -84.0992 -70.3294 -47.7902 -78.4357 -38.0566 -64.1397 -59.7709 125.948 GPRESSURE: 4920 -44.0836 -81.76 -34.7655 -17.9108 -32.609 -46.0586 -66.0556 -55.3478 163.311 PRESSAVG: 4920 -65.6221 30.3096 -49.1495 103.217 -4.16535 -20.9296 -39.4737 -37.5956 61.2883 GPRESSAVG: 4920 -65.8938 32.7014 -50.8379 103.843 -3.20625 -22.5868 -35.2906 -35.3786 60.8745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4920 CPU: 13.0237, 0.00253957/step Wall: 13.0237, 0.00253957/step, 0.000338609 hours remaining, 198.789062 MB of memory in use. ENERGY: 4920 257.5771 819.2320 1733.9645 38.8711 -268094.4298 32482.4906 73.8834 0.0000 6978.2395 -225710.1717 60.4112 -232688.4111 -225688.7495 60.4259 -15.8137 28.8729 537537.8003 -2.8330 -2.7418 PRESSURE: 4960 -148.578 -29.4092 2.43601 -47.799 -133.925 -88.4729 -10.7582 -117.532 47.0095 GPRESSURE: 4960 -98.3031 -49.7661 33.3447 -38.1452 -119.258 -55.4148 -39.6755 -125.582 108.039 PRESSAVG: 4960 -39.1427 -27.3582 -15.0663 -22.6511 -61.7427 -81.0446 -12.3072 -105.67 113.967 GPRESSAVG: 4960 -38.5802 -31.6619 -15.1352 -16.1706 -62.928 -80.2157 -13.1361 -104.613 114.181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4960 CPU: 13.1244, 0.00251827/step Wall: 13.1244, 0.00251827/step, 0.000307789 hours remaining, 198.789062 MB of memory in use. ENERGY: 4960 256.2822 827.7002 1729.6931 38.8355 -267958.1583 32360.1737 78.0669 0.0000 6951.5678 -225715.8389 60.1803 -232667.4067 -225694.8463 60.3321 -78.4979 -36.5074 537673.0041 4.3605 4.2241 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 0.034 seconds, 198.789 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.004 seconds, 198.789 MB of memory in use PRESSURE: 5000 -86.3517 81.0121 -59.2402 -0.469091 -31.3891 -45.8382 -88.5526 -64.969 -15.4328 GPRESSURE: 5000 -26.8282 49.2164 -21.4361 2.98615 -4.94491 -41.8404 -110.671 -44.0163 28.9964 PRESSAVG: 5000 8.28642 -3.68199 -34.2298 -48.8676 -30.3583 -39.9572 -55.5524 -63.9297 14.1347 GPRESSAVG: 5000 9.12008 -3.22821 -33.0305 -52.198 -31.9056 -40.5472 -58.6773 -66.7993 14.9803 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5000 CPU: 13.2651, 0.00351839/step Wall: 13.2651, 0.00351839/step, 0.000390932 hours remaining, 198.789062 MB of memory in use. ENERGY: 5000 268.5068 842.8803 1725.2922 38.5774 -268162.4802 32483.5842 75.2171 0.0000 7049.1809 -225679.2412 61.0253 -232728.4222 -225657.4150 60.4933 -44.3912 -0.9256 537549.2508 -2.6457 -2.6017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 PRESSURE: 5040 -85.5176 52.5371 -107.514 -47.4205 63.7764 -24.5532 -98.9357 -33.0513 -55.0095 GPRESSURE: 5040 -33.3833 72.1807 -135.913 -100.895 110.41 -22.7661 -73.9428 -35.4276 -28.6598 PRESSAVG: 5040 -39.4303 44.1621 -44.9555 -49.4897 34.5632 -9.89357 -61.6975 -25.7816 21.5876 GPRESSAVG: 5040 -40.1703 41.9836 -50.0619 -50.6984 35.224 -10.0004 -60.7146 -21.9989 21.2219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5040 CPU: 13.3686, 0.002587/step Wall: 13.3686, 0.002587/step, 0.0002587 hours remaining, 198.789062 MB of memory in use. ENERGY: 5040 257.1917 831.4053 1732.3417 38.5060 -268129.7766 32495.1375 69.2620 0.0000 7041.6057 -225664.3267 60.9597 -232705.9324 -225643.3370 60.7033 -25.5836 16.1223 537381.6357 5.5735 5.4252 PRESSURE: 5080 13.0936 21.5828 52.3246 -61.0424 -57.5768 -25.073 56.9182 -29.6069 34.3978 GPRESSURE: 5080 51.3216 18.0142 61.1086 -73.7201 -14.3929 -2.01685 39.972 -82.2514 80.8122 PRESSAVG: 5080 -72.2668 25.7855 -52.5052 -77.1958 32.971 -47.916 -42.0806 -56.8842 36.5988 GPRESSAVG: 5080 -70.9498 24.7591 -49.4742 -74.3333 31.6345 -47.3453 -43.8376 -62.698 36.3103 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5080 CPU: 13.4695, 0.00252323/step Wall: 13.4695, 0.00252323/step, 0.000224287 hours remaining, 198.789062 MB of memory in use. ENERGY: 5080 252.1516 840.4556 1717.6517 33.6965 -267964.8684 32434.2058 69.6329 0.0000 6970.4501 -225646.6241 60.3437 -232617.0742 -225625.9546 60.7351 -3.3618 39.2470 537809.2499 -0.8990 -1.0017 PRESSURE: 5120 95.0234 96.1822 -45.0219 65.3061 -66.0491 -32.2186 -59.5914 -6.80807 10.8955 GPRESSURE: 5120 119.458 88.2512 -42.6806 54.9682 -16.9303 -2.22377 -69.3835 -19.6726 60.1411 PRESSAVG: 5120 76.2695 45.626 22.6828 -10.3353 -51.6304 -54.8412 16.7731 -44.9043 -16.8923 GPRESSAVG: 5120 75.7725 51.3558 23.5933 -12.2177 -50.7537 -49.2244 19.1343 -46.2162 -17.2872 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5120 CPU: 13.5708, 0.00253223/step Wall: 13.5708, 0.00253223/step, 0.000196951 hours remaining, 198.789062 MB of memory in use. ENERGY: 5120 271.7200 839.5681 1732.7608 38.3411 -268132.1440 32561.9844 74.2355 0.0000 7011.0444 -225602.4896 60.6951 -232613.5340 -225581.7935 60.8297 13.2899 54.2231 537718.2951 2.5823 2.5772 PRESSURE: 5160 46.5656 -33.1068 -39.316 8.58125 -152.393 -60.0042 -15.2922 -28.193 25.5131 GPRESSURE: 5160 101.784 -47.7956 -38.7461 -11.6168 -126.339 -13.4799 -7.73118 -24.3874 63.8302 PRESSAVG: 5160 11.4215 6.11458 -10.3909 14.1826 -47.6369 -108.506 -6.56834 -76.8248 7.27695 GPRESSAVG: 5160 12.8094 0.636035 -7.1462 17.7445 -50.843 -111.517 -11.7682 -78.3443 8.74984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5160 CPU: 13.6718, 0.00252433/step Wall: 13.6718, 0.00252433/step, 0.000168289 hours remaining, 198.789062 MB of memory in use. ENERGY: 5160 264.9759 832.7160 1728.1193 36.2892 -268085.7007 32480.6935 75.5055 0.0000 7075.8168 -225591.5844 61.2559 -232667.4013 -225570.8987 61.0317 -26.7713 13.0916 537873.4684 -9.6461 -9.7613 PRESSURE: 5200 73.4414 9.9398 -57.1654 79.554 -12.6629 -140.368 -38.2918 -103.59 30.0746 GPRESSURE: 5200 120.438 16.5837 -80.2003 68.3448 41.1559 -113.757 -2.16353 -99.7808 55.135 PRESSAVG: 5200 42.4895 34.0721 -47.4562 90.9631 -2.66696 -72.1072 -20.7604 -39.3677 -21.3629 GPRESSAVG: 5200 37.6009 37.8507 -49.4066 87.4358 3.03004 -74.7565 -17.4508 -33.8574 -22.1707 TIMING: 5200 CPU: 13.7732, 0.00253431/step Wall: 13.7732, 0.00253431/step, 0.000140795 hours remaining, 198.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200 256.1660 826.0224 1729.0886 39.1800 -267987.6299 32386.8610 76.7463 0.0000 7106.4077 -225567.1579 61.5207 -232673.5656 -225546.2979 61.0027 30.2843 72.2429 537459.6062 6.1532 6.1534 PRESSURE: 5240 -132.089 -58.5268 -6.91967 -25.413 -2.14245 -55.6352 3.43048 -24.2717 26.0613 GPRESSURE: 5240 -72.9921 -51.7054 17.0362 -15.6167 55.7647 -44.7914 29.1959 -30.6241 36.8031 PRESSAVG: 5240 -10.3061 -53.3039 -36.1468 2.36691 -31.991 -72.3251 -16.1454 -34.6546 35.3694 GPRESSAVG: 5240 -7.90859 -56.4481 -31.8668 3.14573 -34.8404 -72.0918 -14.1916 -31.2945 35.765 TIMING: 5240 CPU: 13.8741, 0.00252353/step Wall: 13.8741, 0.00252353/step, 0.000112157 hours remaining, 198.789062 MB of memory in use. ENERGY: 5240 263.9910 826.4979 1716.9257 38.2290 -267995.9666 32430.7110 75.4231 0.0000 7095.8391 -225548.3498 61.4292 -232644.1889 -225526.2268 61.2708 -36.0567 6.5252 537582.3535 -2.3093 -2.3280 PRESSURE: 5280 -35.0033 0.892956 -35.5934 29.2106 -53.0006 -85.1878 -35.3526 -85.4261 87.0254 GPRESSURE: 5280 -1.34853 14.8159 -60.737 -6.41953 -0.660654 -56.3735 2.18152 -115.183 127.228 PRESSAVG: 5280 -14.179 -12.3677 -43.1828 18.0828 -41.8994 -53.0367 -43.6238 -39.2137 109.706 GPRESSAVG: 5280 -13.3149 -9.20216 -49.882 16.8096 -40.3147 -56.6695 -39.5103 -44.3324 107.51 TIMING: 5280 CPU: 13.9758, 0.00254154/step Wall: 13.9758, 0.00254155/step, 8.47182e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 5280 271.5930 820.5056 1732.6876 38.1810 -268006.3729 32447.0373 73.0734 0.0000 7098.8174 -225524.4776 61.4550 -232623.2950 -225503.3838 61.4378 -0.3262 41.7397 537681.2736 17.8758 17.9602 PRESSURE: 5320 -144.63 0.600924 -85.8015 -10.3946 -93.7471 -55.954 -66.0783 -92.3816 -52.182 GPRESSURE: 5320 -107.591 -2.95011 -101.868 -3.71408 -57.9004 0.45342 -46.6259 -113.914 4.05297 PRESSAVG: 5320 -72.3409 -25.5965 -66.7135 -12.363 -9.74093 -7.99737 -59.8251 -28.5817 53.8174 GPRESSAVG: 5320 -71.5369 -28.2949 -59.58 -13.2063 -11.3712 -3.42103 -65.335 -29.5123 54.1162 TIMING: 5320 CPU: 14.0777, 0.00254737/step Wall: 14.0777, 0.00254737/step, 5.66083e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 5320 263.2825 822.0906 1739.5175 39.7444 -267832.1531 32265.4356 79.6980 0.0000 7106.4056 -225515.9789 61.5207 -232622.3845 -225493.5283 61.3358 -96.8530 -53.8128 537873.0179 -9.4215 -9.5973 PRESSURE: 5360 -76.3681 -28.6586 -30.9247 -81.1631 -130.264 -6.34353 -3.68175 -54.5425 -105.731 GPRESSURE: 5360 -62.0901 25.4419 -34.621 -85.087 -59.7755 7.65554 7.71749 -5.14305 -63.4787 PRESSAVG: 5360 -26.5955 -14.4963 -51.1617 -50.4047 -19.4622 -54.0167 -18.6594 -95.3129 55.0341 GPRESSAVG: 5360 -30.4562 -6.94609 -54.0285 -50.4632 -19.0319 -52.8807 -20.5172 -92.4763 58.2016 TIMING: 5360 CPU: 14.1797, 0.00255144/step Wall: 14.1797, 0.00255144/step, 2.83493e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 5360 259.5630 843.1563 1732.8877 37.8845 -267782.0471 32222.9453 78.7256 0.0000 7102.8657 -225504.0189 61.4901 -232606.8846 -225481.6028 61.5642 -104.1211 -61.7814 537905.5843 2.9921 2.9045 PRESSURE: 5400 -54.2863 21.8262 19.0172 -4.7133 -16.6334 -7.47692 21.1321 -20.0506 -119.94 GPRESSURE: 5400 11.9206 9.34182 60.6822 4.90594 0.137265 -1.37638 4.57351 -14.5722 -79.4691 PRESSAVG: 5400 28.504 -61.4202 2.8447 -105.107 -50.1316 -34.1793 7.72035 -65.3125 30.6818 GPRESSAVG: 5400 29.0952 -66.2943 -0.951472 -100.366 -48.9784 -36.8452 11.641 -65.2957 28.7926 TIMING: 5400 CPU: 14.2808, 0.00252618/step Wall: 14.2808, 0.00252618/step, 0 hours remaining, 198.789062 MB of memory in use. ENERGY: 5400 255.1944 845.0680 1721.0607 39.1348 -267893.3916 32355.2068 72.3227 0.0000 7110.7253 -225494.6790 61.5581 -232605.4043 -225471.2208 61.6463 -63.6198 -22.4704 537659.6467 3.0181 2.9698 TCL: Setting parameter langevintemp to 68 TCL: Setting parameter langevinpistontemp to 68 TCL: Running for 600 steps PRESSURE: 5400 -54.6517 20.1427 20.7111 -6.39682 -19.2268 -6.48603 22.8263 -19.0588 -119.339 GPRESSURE: 5400 12.0919 9.3844 60.6821 4.94843 0.0955871 -1.32669 4.57364 -14.5217 -79.3775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 5400 255.1944 845.0680 1721.0607 39.1348 -267893.3908 32355.2068 72.3227 0.0000 7110.4958 -225494.9078 61.5561 -232605.4035 -225473.0295 61.5561 -64.4059 -22.3967 537659.6467 -64.4059 -22.3967 PRESSURE: 5440 38.4359 -84.5084 -38.5632 -109.322 -207.845 -68.9529 -21.0342 -42.013 32.2244 GPRESSURE: 5440 47.6872 -52.0477 -16.4335 -126.408 -127.248 -32.0775 -47.3975 -25.6902 62.936 PRESSAVG: 5440 -47.8774 -51.683 -18.5872 -73.3525 9.04451 -31.4613 -8.2001 -20.8685 25.5626 GPRESSAVG: 5440 -45.0265 -50.8673 -11.2852 -77.5109 5.81833 -33.1114 -9.0502 -19.7945 26.0832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5440 CPU: 14.3885, 0.00254984/step Wall: 14.3885, 0.00254984/step, 0.000396641 hours remaining, 198.789062 MB of memory in use. ENERGY: 5440 261.7096 844.8000 1725.3364 39.4318 -267977.0421 32403.9278 71.0026 0.0000 7150.0058 -225480.8281 61.8981 -232630.8339 -225458.5059 61.6462 -45.7283 -5.5415 537249.3962 -4.4234 -4.3750 PRESSURE: 5480 -78.0524 -46.5146 -152.268 -73.1125 -42.9443 -81.6545 -97.8763 -79.2627 -126.953 GPRESSURE: 5480 -43.943 -49.1668 -117.947 -98.7093 -15.8809 -17.7299 -100.673 -90.9029 -63.115 PRESSAVG: 5480 -3.27269 -1.32393 -30.6069 -31.507 -14.4439 -48.8981 8.7343 -34.6446 20.257 GPRESSAVG: 5480 -4.49119 -5.53451 -35.6106 -28.7277 -10.3521 -40.2301 6.47503 -40.1319 17.8913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5480 CPU: 14.4897, 0.00253052/step Wall: 14.4897, 0.00253052/step, 0.00036552 hours remaining, 198.789062 MB of memory in use. ENERGY: 5480 265.1258 837.8489 1728.5975 35.9515 -267878.4036 32353.5426 71.6104 0.0000 7154.4221 -225431.3047 61.9364 -232585.7268 -225409.3679 62.0297 -82.6499 -40.9796 537563.4390 0.8468 1.0160 PRESSURE: 5520 18.863 -24.7441 -95.1508 -56.2914 -80.0988 -27.1943 -55.9109 -36.1731 8.42066 GPRESSURE: 5520 43.1263 3.31269 -101.431 -73.1823 -45.6397 -38.755 -32.3149 -24.11 76.8672 PRESSAVG: 5520 -7.41611 -59.2615 -70.8712 -84.7307 15.2169 -48.9364 -19.3186 -54.8968 -15.2062 GPRESSAVG: 5520 -5.48566 -60.9728 -69.265 -88.4823 14.7881 -59.4698 -18.3445 -49.1585 -16.1224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5520 CPU: 14.5913, 0.00254132/step Wall: 14.5913, 0.00254132/step, 0.000338843 hours remaining, 198.789062 MB of memory in use. ENERGY: 5520 263.7761 821.1760 1722.8074 40.4829 -267966.8490 32432.0712 74.3808 0.0000 7202.7347 -225409.4201 62.3546 -232612.1547 -225386.5766 61.9213 -17.6050 24.7846 537318.3153 -2.4685 -2.2733 PRESSURE: 5560 -170.388 -7.84476 13.0598 -19.5142 -116.424 -3.19403 37.7655 -33.0512 -107.299 GPRESSURE: 5560 -137.435 1.17233 47.2549 4.31016 -69.252 30.6758 33.7342 -39.6707 -58.3307 PRESSAVG: 5560 24.9835 9.37307 30.1506 -11.244 -29.083 16.3825 65.1542 -4.07273 -4.51609 GPRESSAVG: 5560 23.3415 10.7949 29.203 -8.42478 -30.2425 20.6354 69.3332 -4.75236 -1.71067 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5560 CPU: 14.6932, 0.00254602/step Wall: 14.6932, 0.00254602/step, 0.000311181 hours remaining, 198.789062 MB of memory in use. ENERGY: 5560 242.1822 844.1310 1726.7209 37.6360 -267632.6093 32147.4903 78.5915 0.0000 7170.6542 -225385.2032 62.0769 -232555.8574 -225363.8565 62.1199 -131.3704 -88.3393 537602.8430 -2.8719 -2.8706 PRESSURE: 5600 -43.3162 -36.6421 66.4486 -56.0506 60.9706 -3.44852 75.8675 -32.6479 19.7328 GPRESSURE: 5600 -9.81843 10.8991 81.0385 -93.7463 111.554 12.5209 59.4643 -39.2353 68.271 PRESSAVG: 5600 -18.8108 13.2721 -21.7557 -7.16812 22.0412 -32.3746 -7.21267 -60.6796 3.32257 GPRESSAVG: 5600 -19.2422 14.9725 -21.548 -6.14759 22.1078 -32.7357 -9.08121 -61.8699 4.05098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5600 CPU: 14.7945, 0.00253368/step Wall: 14.7945, 0.00253368/step, 0.00028152 hours remaining, 198.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600 266.0077 852.3656 1736.5875 37.1398 -267992.3682 32473.3608 76.9000 0.0000 7181.1435 -225368.8633 62.1677 -232550.0068 -225348.7956 62.2254 12.4624 56.6690 537671.4007 2.1843 2.3055 PRESSURE: 5640 -154.654 34.5964 -69.9274 -15.2414 13.3164 -38.2581 -42.1471 -64.3868 30.2038 GPRESSURE: 5640 -99.4866 53.8099 -88.2723 -40.4201 32.7258 -59.1781 -48.1383 -64.264 78.8511 PRESSAVG: 5640 -31.2157 -10.9566 -46.1661 -44.3233 3.91284 6.00537 -27.7139 -23.1739 23.591 GPRESSAVG: 5640 -30.7545 -11.0297 -45.6599 -44.4238 3.44377 7.56166 -28.7687 -25.9033 24.0397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5640 CPU: 14.8957, 0.00252982/step Wall: 14.8957, 0.00252982/step, 0.000252982 hours remaining, 198.789062 MB of memory in use. ENERGY: 5640 255.9149 832.5485 1735.2626 38.1263 -267911.6989 32379.6458 76.0225 0.0000 7242.9778 -225351.2005 62.7030 -232594.1783 -225328.8665 62.5692 -37.0447 4.0301 537734.1609 -1.2373 -1.0903 PRESSURE: 5680 -41.3595 53.7926 -21.8468 23.7788 -55.3001 41.1161 1.00435 45.9074 -34.5743 GPRESSURE: 5680 -15.2707 23.4628 -56.2135 23.9305 -17.3506 17.5297 -3.64784 25.7599 21.7397 PRESSAVG: 5680 -19.0808 1.8141 -10.046 -39.2164 -21.56 21.0873 14.468 9.00152 47.2832 GPRESSAVG: 5680 -20.0607 3.05613 -9.93272 -43.1989 -20.8609 17.4348 16.5912 9.92099 47.2609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5680 CPU: 14.9975, 0.0025444/step Wall: 14.9975, 0.0025444/step, 0.000226169 hours remaining, 198.789062 MB of memory in use. ENERGY: 5680 271.1516 841.6938 1727.1689 38.9165 -267967.6529 32435.8938 71.8508 0.0000 7248.7899 -225332.1875 62.7533 -232580.9774 -225310.1518 62.5649 -43.7446 -3.6272 537499.9202 2.2142 2.1131 PRESSURE: 5720 -44.3661 -74.899 -57.1481 -63.1353 -81.3976 -75.9428 -30.1983 -57.1822 -49.109 GPRESSURE: 5720 2.97717 -105.471 -59.687 -33.3191 -59.7974 -69.0159 -0.0822514 -43.9631 14.3046 PRESSAVG: 5720 -62.5291 38.7391 -61.0617 28.8285 17.6206 -67.614 -30.0791 -55.2188 46.6729 GPRESSAVG: 5720 -60.8821 37.5747 -63.1511 33.2824 18.4987 -65.5808 -31.9821 -53.9428 44.439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5720 CPU: 15.0992, 0.00254157/step Wall: 15.0992, 0.00254157/step, 0.000197678 hours remaining, 198.789062 MB of memory in use. ENERGY: 5720 255.4663 841.6632 1728.3950 34.7852 -267845.6984 32314.1149 74.3824 0.0000 7282.8284 -225314.0630 63.0480 -232596.8914 -225292.2991 62.8315 -58.2909 -14.1719 537874.1377 0.5881 0.6852 PRESSURE: 5760 110.437 -26.2277 -15.5503 -31.8497 -71.3524 -80.9347 2.15503 -83.7829 -116.24 GPRESSURE: 5760 166.859 -17.0202 -33.1396 5.04058 -42.5625 -65.5482 13.8415 -62.0102 -78.2213 PRESSAVG: 5760 58.012 -33.2946 -0.917794 -26.4812 -12.0654 -23.6981 19.9112 -14.0883 -37.8227 GPRESSAVG: 5760 58.177 -35.035 -3.08246 -31.4981 -14.2004 -25.8594 22.7765 -13.8449 -35.8652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5760 CPU: 15.2, 0.00252147/step Wall: 15.2, 0.00252147/step, 0.000168098 hours remaining, 198.789062 MB of memory in use. ENERGY: 5760 258.3012 825.9137 1726.7407 37.8619 -267834.6646 32378.7668 77.6381 0.0000 7240.8345 -225288.6075 62.6845 -232529.4421 -225266.5811 62.6854 -25.7184 15.3584 537659.5811 2.7080 2.7038 PRESSURE: 5800 -144.846 -46.0996 -26.3956 -45.7014 -207.923 11.6454 -33.2023 0.637848 -95.8444 GPRESSURE: 5800 -112.65 -25.3384 -4.71643 -34.3867 -166.511 0.387906 -74.5663 59.8008 -40.6755 PRESSAVG: 5800 66.3511 -35.3088 -37.2049 -39.9449 -75.9593 -43.6005 -31.5114 -54.1047 5.20409 GPRESSAVG: 5800 67.5772 -34.7939 -33.9654 -38.5791 -75.1554 -43.9241 -33.9712 -52.294 3.12729 TIMING: 5800 CPU: 15.3014, 0.00253557/step Wall: 15.3014, 0.00253557/step, 0.000140865 hours remaining, 198.789062 MB of memory in use. ENERGY: 5800 243.9939 837.2981 1727.0399 40.5868 -267583.2046 32133.8232 77.1750 0.0000 7240.6850 -225282.6028 62.6832 -232523.2878 -225259.8608 62.7537 -149.5380 -106.6123 538201.8784 -1.4680 -1.4836 PRESSURE: 5840 -139.416 -40.3667 -65.2986 -31.0335 -38.2515 -27.1221 -70.8964 -47.5723 -78.4838 GPRESSURE: 5840 -84.6952 -45.895 -59.0527 16.6935 -23.8166 -39.5439 -100.905 -9.08374 -23.8278 PRESSAVG: 5840 28.3596 -38.4602 -15.353 -28.3975 -38.0902 -28.6791 -21.6243 -47.0288 49.784 GPRESSAVG: 5840 25.4608 -38.6543 -15.2252 -23.8791 -38.8447 -29.5731 -21.0705 -44.6447 53.006 TIMING: 5840 CPU: 15.403, 0.00253892/step Wall: 15.403, 0.00253892/step, 0.000112841 hours remaining, 198.789062 MB of memory in use. ENERGY: 5840 263.7654 854.0099 1729.4811 37.9113 -267927.2742 32403.4741 75.8196 0.0000 7294.4649 -225268.3481 63.1487 -232562.8130 -225246.0372 62.9722 -85.3838 -44.1132 538060.2223 13.3511 13.2073 PRESSURE: 5880 145.463 -53.6092 48.8981 -24.4367 28.6981 -29.2245 19.7153 -39.0834 -65.7976 GPRESSURE: 5880 187.467 -50.0346 50.7677 -32.4225 65.3279 6.05537 7.05887 -36.3845 -21.8491 PRESSAVG: 5880 20.5304 -51.4541 20.8794 -35.8259 29.6229 -39.8331 2.93395 -54.4668 -64.429 GPRESSAVG: 5880 23.0545 -48.9289 16.9378 -38.2538 27.4031 -35.2853 4.08781 -54.988 -64.3516 TIMING: 5880 CPU: 15.5042, 0.00252931/step Wall: 15.5042, 0.00252931/step, 8.43103e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 5880 262.2969 839.1114 1727.9137 37.6039 -268067.5359 32592.5656 73.2541 0.0000 7280.9988 -225253.7915 63.0322 -232534.7903 -225231.0810 63.2288 36.1213 76.9818 537543.4729 -4.7586 -4.6313 PRESSURE: 5920 -12.018 -95.4254 0.673251 -72.6945 47.7203 -123.939 -25.6975 -126.826 -31.9462 GPRESSURE: 5920 9.88398 -95.3255 -35.8288 -97.1317 102.522 -127.537 -32.2811 -137.036 17.3675 PRESSAVG: 5920 -8.69345 -69.2642 -9.77876 -38.1451 -15.3145 2.18533 -38.7932 -0.496933 39.8822 GPRESSAVG: 5920 -10.3598 -69.7191 -8.62899 -42.9568 -12.8982 3.61815 -41.9519 0.141185 39.0184 TIMING: 5920 CPU: 15.6059, 0.00254202/step Wall: 15.6059, 0.00254202/step, 5.64893e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 5920 260.1465 824.3602 1732.0001 41.4318 -267963.0900 32495.3758 71.6652 0.0000 7282.4631 -225255.6472 63.0448 -232538.1104 -225234.7011 63.0940 1.2520 43.2580 537541.7638 5.2914 5.2535 PRESSURE: 5960 -92.1982 -51.0746 4.09857 -16.6789 -18.634 -67.5175 -10.4631 -78.139 -17.0519 GPRESSURE: 5960 -48.9434 -56.5787 -10.4953 34.9123 17.6819 -70.6864 -19.4558 -57.8483 33.5268 PRESSAVG: 5960 -34.8584 -46.3024 3.26417 -20.0833 70.0534 -51.0819 -22.4636 -62.5042 -2.15668 GPRESSAVG: 5960 -33.6446 -45.8897 4.13227 -14.726 69.6394 -48.8136 -24.882 -66.6255 -2.94374 TIMING: 5960 CPU: 15.7076, 0.00254301/step Wall: 15.7076, 0.00254301/step, 2.82557e-05 hours remaining, 198.789062 MB of memory in use. ENERGY: 5960 266.6212 845.8994 1732.5418 36.4637 -267911.8990 32397.4388 71.4159 0.0000 7331.6169 -225229.9014 63.4704 -232561.5182 -225208.6857 63.2661 -42.6280 0.7551 537154.4231 11.0128 11.0170 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 0.042 seconds, 198.789 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000 -77.5522 -27.0591 -102.139 2.88936 -33.5956 10.8493 -129.233 6.06779 29.5848 GPRESSURE: 6000 -30.775 -64.4655 -77.2519 24.8521 18.2877 51.669 -135.307 -41.8515 56.6607 PRESSAVG: 6000 -67.7256 -38.6759 -89.1403 -3.60706 2.10923 -34.5381 -104.35 -36.877 72.3615 GPRESSAVG: 6000 -67.6166 -39.9751 -92.7006 -6.37986 2.98104 -42.1552 -99.543 -35.4006 71.1162 TIMING: 6000 CPU: 15.8573, 0.00374302/step Wall: 15.8573, 0.00374302/step, 0 hours remaining, 198.843750 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: 6000 249.3371 842.8891 1738.5146 36.8979 -267847.5838 32356.3550 71.8271 0.0000 7326.9840 -225224.7790 63.4303 -232551.7630 -225202.3667 63.3204 -27.1877 14.7245 537439.2738 2.2484 2.1602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 TCL: Setting parameter langevintemp to 69 TCL: Setting parameter langevinpistontemp to 69 TCL: Running for 600 steps PRESSURE: 6000 -78.4587 -28.7756 -102.669 1.17288 -33.1601 12.0717 -129.763 7.29072 29.6536 GPRESSURE: 6000 -30.7685 -64.6628 -77.231 24.6548 18.1383 51.5868 -135.287 -41.9331 56.4857 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 249.3371 842.8891 1738.5146 36.8979 -267847.5852 32356.3550 71.8271 0.0000 7326.7525 -225225.0119 63.4283 -232551.7644 -225201.6084 63.4283 -27.3217 14.6185 537439.2738 -27.3217 14.6185 PRESSURE: 6040 -6.83275 -38.8212 -86.4587 -16.6205 -90.7395 -1.53526 -114.083 -20.1477 -58.886 GPRESSURE: 6040 63.0925 -25.5241 -73.4101 12.4817 -66.6306 7.4406 -135.06 -26.9682 -23.8559 PRESSAVG: 6040 -1.11863 -8.26679 -51.0102 18.6706 -10.5028 1.57736 -78.6594 -14.5354 -10.5586 GPRESSAVG: 6040 -3.00995 -11.073 -50.2631 22.4771 -10.0603 7.34196 -83.123 -17.8992 -8.86398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6040 CPU: 15.9661, 0.00253322/step Wall: 15.9661, 0.00253322/step, 0.000394057 hours remaining, 198.843750 MB of memory in use. ENERGY: 6040 257.6552 854.5060 1733.3133 39.6841 -267843.5940 32348.8441 71.8018 0.0000 7346.4638 -225191.3257 63.5989 -232537.7895 -225168.9921 63.4007 -52.1528 -9.1313 537468.4834 -7.3933 -7.3114 PRESSURE: 6080 21.0162 40.4806 16.7222 48.09 -69.936 9.60203 53.5184 0.917006 6.50164 GPRESSURE: 6080 63.4264 38.2291 -6.42503 15.3658 -38.7545 6.89188 72.8328 7.07921 60.303 PRESSAVG: 6080 -3.88354 9.73911 -20.2234 26.1328 12.5639 -43.1618 -24.7912 -59.9234 -49.0603 GPRESSAVG: 6080 -1.09216 7.21068 -13.2862 23.1156 8.55659 -46.1954 -22.3665 -59.4695 -48.0139 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6080 CPU: 16.0675, 0.00253625/step Wall: 16.0675, 0.00253625/step, 0.000366347 hours remaining, 198.843750 MB of memory in use. ENERGY: 6080 263.4142 841.5111 1740.2423 38.6565 -267771.9695 32303.9260 77.0663 0.0000 7341.2871 -225165.8661 63.5541 -232507.1532 -225142.2200 63.5163 -14.1394 28.3250 537614.2912 -13.4600 -13.5165 PRESSURE: 6120 96.162 5.41745 -73.0255 10.8302 -44.4112 -30.4951 -6.89193 -49.2527 -66.4338 GPRESSURE: 6120 135.398 34.1855 -98.528 3.57868 2.38814 -59.1917 -29.7833 -0.260999 -30.8337 PRESSAVG: 6120 65.0583 18.424 -38.5383 20.3654 -74.7195 -59.6979 23.8471 -71.0766 -16.774 GPRESSAVG: 6120 63.1453 24.4922 -44.2313 16.2734 -69.9788 -57.7014 25.8047 -67.9074 -19.752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6120 CPU: 16.169, 0.00253605/step Wall: 16.169, 0.00253605/step, 0.00033814 hours remaining, 198.843750 MB of memory in use. ENERGY: 6120 253.6425 857.2590 1726.6848 38.3089 -267775.0561 32324.5507 75.4126 0.0000 7347.3594 -225151.8382 63.6067 -232499.1976 -225129.1521 63.7755 -4.8943 35.6508 537480.6156 -8.8117 -8.8618 PRESSURE: 6160 -52.8276 75.9152 -43.747 41.3443 19.1873 -34.1445 18.1254 -58.2509 29.4267 GPRESSURE: 6160 4.35064 52.4729 -52.9383 71.0409 35.1595 -58.4172 23.711 -43.2312 86.605 PRESSAVG: 6160 4.69336 33.0086 -9.93939 19.7577 8.06157 -54.5891 52.2937 -73.2247 9.54655 GPRESSAVG: 6160 3.71299 30.2412 -7.72688 25.1445 5.93364 -53.643 49.2715 -74.9885 13.013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6160 CPU: 16.2706, 0.00254175/step Wall: 16.2706, 0.00254175/step, 0.000310659 hours remaining, 198.843750 MB of memory in use. ENERGY: 6160 252.7554 837.3419 1733.6374 39.5800 -267777.8269 32313.7978 75.2378 0.0000 7383.0132 -225142.4634 63.9153 -232525.4766 -225120.4340 63.7468 -1.4045 42.0384 537526.1377 7.4338 7.5532 PRESSURE: 6200 -38.4641 23.0187 -50.1812 -14.1678 -123.459 -83.1358 12.3594 -111.511 -22.9667 GPRESSURE: 6200 6.40899 64.4145 -43.8954 -18.345 -92.5718 -52.3665 15.6956 -140.868 22.0061 PRESSAVG: 6200 9.43101 13.3402 -63.2728 -33.6319 -64.4271 -43.1235 4.93736 -73.4007 28.9856 GPRESSAVG: 6200 12.891 10.3569 -58.6336 -33.0917 -67.1592 -43.239 5.89349 -73.2686 28.8576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6200 CPU: 16.3726, 0.00254939/step Wall: 16.3726, 0.00254939/step, 0.000283266 hours remaining, 198.843750 MB of memory in use. ENERGY: 6200 256.3585 860.9918 1733.4968 34.4778 -267748.0419 32281.2524 73.6615 0.0000 7371.7604 -225136.0429 63.8179 -232507.8032 -225113.0886 63.8401 -61.6299 -21.3856 537769.4895 -8.6702 -8.4702 PRESSURE: 6240 -56.2391 5.0665 -28.7355 -30.32 -232.317 -24.4555 -0.857439 -44.069 62.3874 GPRESSURE: 6240 -6.19124 62.5475 -47.0957 -60.8057 -179.039 25.5031 12.9311 -0.833931 88.3482 PRESSAVG: 6240 0.146907 5.32757 -29.4066 -26.5101 -55.5915 -26.0748 12.5226 -51.0773 74.6723 GPRESSAVG: 6240 -0.0965495 10.0574 -35.1966 -25.2046 -52.6058 -23.8851 14.6175 -54.4868 71.9277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6240 CPU: 16.4742, 0.00254057/step Wall: 16.4742, 0.00254057/step, 0.000254057 hours remaining, 198.843750 MB of memory in use. ENERGY: 6240 262.0480 852.7481 1722.1187 40.7144 -267712.2791 32256.5460 72.3373 0.0000 7370.1104 -225135.6562 63.8036 -232505.7665 -225111.7461 63.8986 -75.3896 -32.2939 537661.0862 6.4092 6.4085 PRESSURE: 6280 9.52304 -93.0934 16.97 -127.406 -3.32687 85.0201 36.3862 89.4313 -5.0035 GPRESSURE: 6280 68.5358 -55.6831 57.5575 -128.696 47.8238 47.5488 30.4314 137.405 15.3081 PRESSAVG: 6280 43.2758 26.6953 -40.2689 -13.1017 -48.7232 -28.8742 -14.4555 -33.2876 9.65443 GPRESSAVG: 6280 43.1552 22.0268 -38.7009 -11.657 -50.3573 -38.1379 -13.2726 -25.9107 11.3411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6280 CPU: 16.5759, 0.00254219/step Wall: 16.5759, 0.00254219/step, 0.000225972 hours remaining, 198.843750 MB of memory in use. ENERGY: 6280 270.4504 860.4239 1720.2758 38.1000 -267935.8768 32438.5179 72.2342 0.0000 7413.2379 -225122.6368 64.1770 -232535.8747 -225098.7847 63.9692 0.3976 43.8892 537208.4019 1.4024 1.3796 PRESSURE: 6320 -103.27 85.3666 -30.5373 85.2533 -71.1095 -56.9845 -20.1858 -33.0926 -11.5398 GPRESSURE: 6320 -52.8299 72.9509 -48.3348 60.2277 -46.923 -39.6838 -2.79861 -16.1716 41.5203 PRESSAVG: 6320 48.2717 -12.6055 34.0495 -26.8066 -77.2116 -81.6847 48.1754 -69.0841 51.4039 GPRESSAVG: 6320 46.7933 -7.73351 35.338 -27.8564 -74.9451 -78.3866 45.7321 -70.8777 50.6556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6320 CPU: 16.6767, 0.00251869/step Wall: 16.6767, 0.00251869/step, 0.000195898 hours remaining, 198.843750 MB of memory in use. ENERGY: 6320 271.1517 843.2216 1721.9579 35.6520 -267766.3194 32320.3806 66.6128 0.0000 7405.1005 -225102.2424 64.1065 -232507.3429 -225079.2044 64.0338 -61.9732 -19.4109 537432.4400 7.4880 7.5013 PRESSURE: 6360 -27.2033 -110.453 -27.8537 -82.3175 30.9027 -102.596 -8.76816 -78.4049 6.92859 GPRESSURE: 6360 30.1364 -116.6 -50.7956 -71.3884 48.2823 -66.2638 0.735345 -88.7856 58.7977 PRESSAVG: 6360 -11.8694 -1.85808 -54.1442 15.2429 32.4558 -42.234 -42.9198 -15.1917 3.06772 GPRESSAVG: 6360 -12.2283 -2.61434 -59.6484 12.5238 33.6813 -34.6884 -42.2436 -18.7161 1.68021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6360 CPU: 16.7781, 0.00253649/step Wall: 16.7781, 0.00253649/step, 0.0001691 hours remaining, 198.843750 MB of memory in use. ENERGY: 6360 249.7502 845.0126 1728.6877 38.0179 -267964.2317 32485.1928 75.7653 0.0000 7428.5445 -225113.2607 64.3095 -232541.8052 -225091.2160 64.1448 3.5427 45.7388 537130.8035 7.8847 7.7111 PRESSURE: 6400 -137.545 -26.025 -10.7708 6.8862 -92.8355 -118.585 -6.03888 -98.7257 7.50854 GPRESSURE: 6400 -118.551 24.2393 -5.84407 -71.3906 -39.2829 -115.27 24.2666 -77.9149 62.5398 PRESSAVG: 6400 -77.7824 15.7289 5.07163 44.2173 10.8355 -90.6992 25.9081 -71.5228 35.7607 GPRESSAVG: 6400 -79.2358 17.4721 10.0936 44.6895 8.99313 -93.1716 23.2903 -68.0358 38.3534 TIMING: 6400 CPU: 16.8796, 0.00253644/step Wall: 16.8796, 0.00253644/step, 0.000140913 hours remaining, 198.843750 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: 6400 268.7313 832.7960 1731.8958 33.4401 -267764.8331 32343.9295 74.7946 0.0000 7399.7072 -225079.5385 64.0598 -232479.2457 -225055.9666 64.1101 -74.2906 -31.7646 537434.0012 -10.3954 -10.6298 PRESSURE: 6440 18.5314 -41.3297 -16.8445 -3.93887 -22.4127 -39.9336 -20.659 -13.5672 -49.0117 GPRESSURE: 6440 61.3252 -25.2137 -42.5003 3.42852 20.2324 5.87503 55.4802 -32.4481 -11.5589 PRESSAVG: 6440 -23.1977 -16.0461 0.0107468 23.763 6.54086 -48.7816 -4.48397 -26.1266 1.85596 GPRESSAVG: 6440 -21.8946 -18.7198 0.708265 24.2866 6.28455 -49.5736 -0.581273 -26.3844 0.626992 TIMING: 6440 CPU: 16.9809, 0.00253338/step Wall: 16.9809, 0.00253338/step, 0.000112594 hours remaining, 198.843750 MB of memory in use. ENERGY: 6440 260.8631 852.2497 1726.0688 37.5945 -267852.2466 32406.4814 71.3207 0.0000 7440.2735 -225057.3949 64.4110 -232497.6684 -225033.7219 64.2542 -17.6310 23.3329 537295.6860 -4.9336 -4.9943 PRESSURE: 6480 1.7987 86.9626 61.2247 125.086 78.1823 -49.8698 70.5468 -30.6333 79.4568 GPRESSURE: 6480 31.1837 56.7876 36.906 161.442 123.19 -30.5204 76.7973 -56.9426 131.728 PRESSAVG: 6480 -40.7131 34.6037 4.5387 79.0344 85.9453 -61.6745 4.70263 -36.2915 -20.8369 GPRESSAVG: 6480 -41.1253 34.794 2.90302 79.419 87.0471 -66.882 4.51493 -37.8018 -21.2559 TIMING: 6480 CPU: 17.0822, 0.0025319/step Wall: 17.0822, 0.0025319/step, 8.43967e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 6480 258.8454 857.7009 1729.2589 33.3576 -267876.4672 32456.6327 71.1139 0.0000 7413.5710 -225055.9866 64.1799 -232469.5576 -225032.4351 64.4464 53.1460 95.3674 537659.0664 8.1318 8.2220 PRESSURE: 6520 100.339 35.1918 -11.0012 53.8365 74.84 -58.3235 38.1394 -80.0236 204.965 GPRESSURE: 6520 146.586 30.2177 -25.4055 49.2716 105.933 11.7941 75.0211 -138.217 254.291 PRESSAVG: 6520 -24.0872 27.0836 -33.0971 48.1537 -30.0152 -54.7742 -0.234495 -56.9908 68.9408 GPRESSAVG: 6520 -22.8646 29.0788 -30.8744 42.3675 -31.592 -47.4365 0.412187 -63.9914 69.2915 TIMING: 6520 CPU: 17.1834, 0.00253119/step Wall: 17.1834, 0.00253119/step, 5.62487e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 6520 268.7024 860.6084 1724.9871 38.4848 -268023.7068 32577.5190 73.6121 0.0000 7448.5562 -225031.2368 64.4827 -232479.7930 -225008.5725 64.5112 126.7144 168.9366 537240.3759 4.9461 4.9449 PRESSURE: 6560 -149.598 -22.7347 -76.3945 20.7694 1.22468 -21.5922 0.265456 -67.6188 36.9345 GPRESSURE: 6560 -107.139 8.43596 -88.9417 8.63468 49.9314 -27.5154 -27.4973 -42.7756 72.5816 PRESSAVG: 6560 -49.5924 3.98289 -54.2602 39.4075 23.5835 -20.878 12.8652 -57.7893 19.2564 GPRESSAVG: 6560 -50.2565 3.25974 -57.7402 42.8378 22.3905 -21.4418 9.77061 -55.3599 20.6393 TIMING: 6560 CPU: 17.2847, 0.00253202/step Wall: 17.2847, 0.00253202/step, 2.81335e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 6560 268.7282 845.7764 1731.6058 39.3558 -267693.8277 32274.9921 75.9197 0.0000 7456.1246 -225001.3250 64.5482 -232457.4496 -224979.1975 64.5268 -37.1464 5.1247 537703.4193 -2.2508 -2.4089 PRESSURE: 6600 -93.0318 -1.46661 -146.076 67.2143 -110.688 -56.4139 -61.5847 -94.9961 -172.608 GPRESSURE: 6600 -57.7642 -8.11027 -137.013 70.4093 -64.9921 -57.2807 -77.9994 -124.119 -122.703 PRESSAVG: 6600 25.1463 -19.6412 -63.469 35.7474 13.6781 10.7106 10.529 -30.3102 -42.9503 GPRESSAVG: 6600 24.8914 -21.0841 -60.6956 36.3705 13.0851 4.13295 6.11662 -25.6687 -42.5513 TIMING: 6600 CPU: 17.3857, 0.00252451/step Wall: 17.3857, 0.00252451/step, 0 hours remaining, 198.843750 MB of memory in use. ENERGY: 6600 261.5063 849.2385 1745.9002 38.2717 -267651.4145 32157.4589 73.3306 0.0000 7520.6180 -225005.0903 65.1066 -232525.7083 -224982.1630 64.7652 -125.4426 -81.8199 537620.4712 -1.3753 -1.5249 TCL: Setting parameter langevintemp to 70 TCL: Setting parameter langevinpistontemp to 70 TCL: Running for 600 steps PRESSURE: 6600 -93.2502 -0.575666 -146.301 68.1056 -109.488 -56.5412 -61.8098 -95.1229 -169.916 GPRESSURE: 6600 -57.7424 -7.96887 -136.987 70.551 -65.0348 -57.308 -77.9733 -124.145 -122.858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 6600 261.5063 849.2385 1745.9002 38.2717 -267651.4146 32157.4589 73.3306 0.0000 7520.3799 -225005.3284 65.1045 -232525.7083 -224982.2884 65.1045 -124.2181 -81.8784 537620.4712 -124.2181 -81.8784 PRESSURE: 6640 88.8991 -39.4437 -44.5438 13.3646 -157.497 52.9543 52.6665 55.2181 4.87513 GPRESSURE: 6640 165.513 -32.971 -1.8985 31.6664 -119.57 80.376 51.7696 37.9691 12.7916 PRESSAVG: 6640 14.5184 3.40609 -37.9889 69.674 -63.6265 25.7653 55.6134 2.13446 43.2264 GPRESSAVG: 6640 15.9287 6.44983 -39.7873 67.3841 -63.9001 24.64 64.3889 4.03945 42.0088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6640 CPU: 17.4932, 0.00254256/step Wall: 17.4932, 0.00254256/step, 0.000395509 hours remaining, 198.843750 MB of memory in use. ENERGY: 6640 255.7525 859.3460 1726.4859 40.0106 -267670.3468 32252.8666 70.9662 0.0000 7456.3887 -225008.5304 64.5505 -232464.9190 -224986.3455 64.7755 -21.2408 19.5781 537248.1036 -1.9606 -1.9875 PRESSURE: 6680 -34.6557 18.6762 12.5272 24.5872 -54.473 -67.5706 96.7425 -27.7425 -55.2693 GPRESSURE: 6680 -2.38888 5.45512 3.49608 0.163036 -26.351 -51.6689 75.7354 -34.9558 15.2603 PRESSAVG: 6680 114.092 -23.2425 -29.9187 4.7283 -63.843 -17.9815 60.0023 11.8307 -40.4465 GPRESSAVG: 6680 111.964 -26.5197 -28.5546 2.46661 -62.5305 -12.7303 53.1564 11.9787 -40.3348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6680 CPU: 17.5948, 0.00254169/step Wall: 17.5948, 0.00254169/step, 0.000367133 hours remaining, 198.843750 MB of memory in use. ENERGY: 6680 261.5833 852.6726 1722.5514 38.1395 -267764.6864 32320.0504 74.1943 0.0000 7509.6312 -224985.8638 65.0115 -232495.4950 -224962.1185 64.7631 -48.1327 -4.4932 537421.4514 3.2677 3.0329 PRESSURE: 6720 149.562 -46.4381 45.1867 -76.8153 45.7407 5.08679 119.344 31.9624 -5.77536 GPRESSURE: 6720 159.405 -34.0946 19.5542 -72.3918 105.45 39.8173 100.321 46.0783 50.1106 PRESSAVG: 6720 39.4534 48.5935 -15.0189 36.8683 -23.2521 -25.9228 64.9979 10.7987 -18.4363 GPRESSAVG: 6720 39.4017 47.9928 -18.7725 40.0389 -22.9535 -28.6088 66.5091 6.21632 -19.3627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6720 CPU: 17.6964, 0.00253904/step Wall: 17.6964, 0.00253904/step, 0.000338539 hours remaining, 198.843750 MB of memory in use. ENERGY: 6720 259.2716 840.5588 1732.7132 38.5340 -267947.5148 32511.0964 75.7697 0.0000 7493.7002 -224995.8710 64.8735 -232489.5712 -224972.6586 64.9873 63.1756 104.9886 537315.8983 -0.7450 -0.9715 PRESSURE: 6760 -98.9567 41.9589 -83.6558 -22.3399 -153.617 -42.5551 -31.7889 -25.2201 -112.792 GPRESSURE: 6760 -71.4554 64.1846 -79.4535 -43.1135 -109.239 -6.32594 -49.486 -5.44048 -59.9586 PRESSAVG: 6760 -36.4137 -11.6101 -7.21526 -57.7614 18.1639 -52.3371 59.4529 -34.4002 32.1433 GPRESSAVG: 6760 -37.9312 -11.5111 -6.21428 -55.1459 18.3169 -49.13 61.4096 -34.5491 33.055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6760 CPU: 17.7977, 0.00253309/step Wall: 17.7977, 0.00253309/step, 0.0003096 hours remaining, 198.843750 MB of memory in use. ENERGY: 6760 258.8555 850.8187 1724.7517 39.0501 -267734.6082 32290.9212 73.7867 0.0000 7507.2054 -224989.2191 64.9905 -232496.4245 -224964.3598 64.7487 -121.7883 -80.2178 537589.8231 4.6312 4.4802 PRESSURE: 6800 -138.606 59.399 -49.1646 14.3017 -92.4149 -1.98255 -42.1859 19.1231 -113.825 GPRESSURE: 6800 -102.467 43.6833 -47.8466 21.3975 -52.5805 9.49499 -44.9889 -13.9197 -60.9571 PRESSAVG: 6800 26.9241 50.7793 -54.6776 -2.52195 14.1793 -50.6699 -25.9168 -34.311 -46.5863 GPRESSAVG: 6800 27.5376 48.9227 -51.2091 -1.32426 12.9064 -50.5331 -26.4351 -34.1212 -45.9053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6800 CPU: 17.8991, 0.00253576/step Wall: 17.8991, 0.00253576/step, 0.000281751 hours remaining, 198.843750 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: 6800 266.9028 842.2893 1738.6391 34.7805 -267656.5940 32228.7995 69.1508 0.0000 7505.4315 -224970.6005 64.9751 -232476.0320 -224946.8777 64.8106 -114.9489 -72.0016 537614.0301 -1.8276 -1.8204 PRESSURE: 6840 -95.3622 -40.0635 -22.2441 -53.1594 -14.6393 -31.3534 -13.2748 -1.03798 -102.359 GPRESSURE: 6840 -33.6589 2.94004 -6.58158 -62.3039 24.7544 10.055 -51.5775 -15.9627 -70.2851 PRESSAVG: 6840 5.71269 22.9059 -66.3105 -9.47164 17.0811 -37.4075 -61.4041 -13.4908 -46.1374 GPRESSAVG: 6840 6.78182 24.3179 -66.0675 -12.065 18.4006 -42.4053 -59.2513 -8.51119 -48.0436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6840 CPU: 18.0004, 0.0025322/step Wall: 18.0004, 0.0025322/step, 0.00025322 hours remaining, 198.843750 MB of memory in use. ENERGY: 6840 264.0843 850.5421 1721.1693 39.7497 -267667.2185 32241.0366 73.3757 0.0000 7531.2606 -224946.0003 65.1987 -232477.2608 -224922.5917 65.1090 -70.7869 -26.3965 537623.2755 -7.7812 -7.6204 PRESSURE: 6880 -100.55 58.355 8.52891 69.7475 -204.525 -72.7982 9.33013 -38.1987 -0.53083 GPRESSURE: 6880 -71.6351 49.6081 31.1848 24.6145 -128.934 -43.9804 -19.8589 -18.8079 26.9695 PRESSAVG: 6880 45.763 9.3409 -45.8722 8.89012 -72.7001 -23.4979 -36.6015 12.1172 17.3159 GPRESSAVG: 6880 47.9484 14.002 -47.5137 5.78202 -73.6251 -17.9369 -38.2993 7.68874 16.1048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6880 CPU: 18.1018, 0.00253365/step Wall: 18.1018, 0.00253365/step, 0.000225213 hours remaining, 198.843750 MB of memory in use. ENERGY: 6880 267.0757 841.4560 1732.6786 40.5665 -267634.3054 32223.6504 74.8793 0.0000 7524.7249 -224929.2740 65.1421 -232453.9988 -224905.3115 65.1767 -101.8687 -57.8664 537745.3908 -3.2071 -3.1907 PRESSURE: 6920 -200.647 -38.2697 -98.4627 -1.34139 -135.001 13.464 -125.148 17.6416 -7.53883 GPRESSURE: 6920 -155.246 -66.9262 -108.327 -3.88687 -103.293 -19.3698 -124.58 41.6305 35.3161 PRESSAVG: 6920 -23.8128 66.0916 -4.28903 93.7601 -28.4369 -33.1042 -10.4321 -12.9188 49.0583 GPRESSAVG: 6920 -25.9805 59.9079 -3.51699 93.9172 -28.3278 -41.9867 -9.7918 -13.5814 50.8661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6920 CPU: 18.203, 0.00253174/step Wall: 18.203, 0.00253174/step, 0.000196913 hours remaining, 198.843750 MB of memory in use. ENERGY: 6920 265.3690 849.6220 1729.9427 36.7144 -267561.4768 32174.1458 72.8549 0.0000 7510.1632 -224922.6648 65.0161 -232432.8280 -224898.7060 65.2128 -114.3957 -74.4077 537973.0416 -1.0638 -1.1474 PRESSURE: 6960 80.3269 54.8029 -52.7427 84.9063 -42.2426 -15.6647 -112.292 -27.3507 -87.6253 GPRESSURE: 6960 143.554 20.8183 -42.6347 137.892 -26.7885 12.0423 -114.982 -17.7147 -32.9347 PRESSAVG: 6960 48.1766 26.3386 -22.7671 64.2794 -46.8303 -24.9227 -69.2637 -28.0536 -3.5886 GPRESSAVG: 6960 49.0545 29.6025 -22.2766 62.5637 -47.3183 -19.8029 -72.6175 -29.2065 -3.43315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6960 CPU: 18.3043, 0.00253209/step Wall: 18.3043, 0.00253209/step, 0.000168806 hours remaining, 198.843750 MB of memory in use. ENERGY: 6960 271.9924 856.5587 1730.9612 35.8119 -267802.7297 32388.0882 72.9129 0.0000 7507.3414 -224939.0631 64.9916 -232446.4045 -224917.0028 65.0850 -16.5136 27.9436 537720.3212 -0.7474 -0.5657 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 0.045 seconds, 198.844 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7000 -147.506 2.85405 80.5509 13.31 24.5624 -57.3616 27.4258 -60.1204 -131.517 GPRESSURE: 7000 -117.514 -10.088 72.5055 43.7087 70.8853 -35.7081 55.3411 -62.0891 -84.3572 PRESSAVG: 7000 1.43025 6.86084 2.32582 26.8005 -63.9905 -39.2542 -54.0482 -50.5533 40.7879 GPRESSAVG: 7000 0.409697 6.75032 -0.623842 29.3509 -60.1957 -35.987 -48.7338 -51.3111 39.2775 TIMING: 7000 CPU: 18.4572, 0.00382105/step Wall: 18.4572, 0.00382105/step, 0.00021228 hours remaining, 198.843750 MB of memory in use. ENERGY: 7000 266.4085 859.8302 1735.2384 35.8498 -267660.0209 32209.2802 70.2034 0.0000 7543.2221 -224939.9884 65.3023 -232483.2105 -224916.4639 65.2194 -84.8201 -43.6621 537415.1514 -7.2575 -6.8362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 PRESSURE: 7040 53.1865 -17.5738 -34.2755 -1.69468 -60.381 -16.8472 -45.3491 -22.7131 -33.6704 GPRESSURE: 7040 111.243 -32.1653 -70.6484 7.0861 -6.94211 -32.528 -9.00761 -21.824 -14.465 PRESSAVG: 7040 61.372 8.41142 -13.4967 23.4997 28.9673 4.47371 -52.3162 3.71163 -104.802 GPRESSAVG: 7040 62.1406 3.50758 -6.60765 32.0218 25.5951 0.734373 -54.8545 7.19787 -102.332 TIMING: 7040 CPU: 18.5611, 0.0025972/step Wall: 18.5611, 0.0025972/step, 0.000115431 hours remaining, 198.843750 MB of memory in use. ENERGY: 7040 267.8548 844.4325 1734.4864 34.5957 -267732.8679 32297.3709 72.0774 0.0000 7577.4162 -224904.6338 65.5983 -232482.0501 -224880.6902 65.4649 -13.6217 29.9452 537383.9563 -4.8208 -4.8654 PRESSURE: 7080 180.827 -0.352571 -109.162 -21.8504 200.091 19.6838 -94.3764 -10.3072 -60.9208 GPRESSURE: 7080 229.722 -0.389448 -127.482 -14.7574 226.574 23.7636 -53.1861 19.3372 -13.3414 PRESSAVG: 7080 34.8283 7.47711 -44.7868 9.96869 -7.68509 15.5566 -38.8057 1.62353 -24.3346 GPRESSAVG: 7080 35.7545 10.6831 -51.3895 6.09334 -6.7474 15.3211 -36.4197 -0.395028 -25.5416 TIMING: 7080 CPU: 18.6625, 0.00253615/step Wall: 18.6625, 0.00253615/step, 8.45385e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 7080 259.0469 852.2890 1732.1382 34.6218 -267899.6831 32497.0404 75.2486 0.0000 7560.5434 -224888.7549 65.4522 -232449.2983 -224864.0154 65.5614 106.6657 147.6513 537127.3071 0.9362 1.1552 PRESSURE: 7120 -56.9618 30.9048 52.7136 -15.2675 -40.0168 32.9239 112.216 -11.3627 105.84 GPRESSURE: 7120 -2.66289 30.051 61.3904 23.3874 -7.78542 53.4332 112.588 -5.41026 151.348 PRESSAVG: 7120 -20.5884 16.2745 -10.234 -26.1742 81.1289 45.0811 28.6447 3.77236 -53.1159 GPRESSAVG: 7120 -20.5023 20.3656 -5.52747 -28.8913 82.289 50.0995 25.6632 0.954274 -54.0894 TIMING: 7120 CPU: 18.7637, 0.00252968/step Wall: 18.7637, 0.00252968/step, 5.62151e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 7120 276.4025 837.7765 1737.3399 38.1618 -267984.1814 32507.3759 78.8453 0.0000 7616.5719 -224891.7076 65.9372 -232508.2795 -224866.6590 65.4240 2.9536 46.9667 537180.6461 2.4749 2.5658 PRESSURE: 7160 -22.3164 -9.16052 -76.845 -38.5793 28.6416 -11.3526 -6.8673 -63.355 -143.333 GPRESSURE: 7160 1.97266 -4.42484 -109.056 -56.9752 54.5694 -11.2298 20.0484 -74.4115 -63.9951 PRESSAVG: 7160 -46.9698 0.903242 -59.7865 -40.6854 13.3518 26.7224 0.619015 -21.5046 13.4016 GPRESSAVG: 7160 -47.2498 -1.67686 -61.7874 -41.8217 10.8576 19.2707 2.9061 -16.8807 15.9059 TIMING: 7160 CPU: 18.8652, 0.00253847/step Wall: 18.8652, 0.00253847/step, 2.82052e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 7160 274.6129 854.9120 1728.0632 39.7572 -267822.1533 32401.7494 76.2159 0.0000 7573.4922 -224873.3505 65.5643 -232446.8427 -224849.3470 65.5997 -45.6694 -2.4844 537660.8680 -6.7388 -6.8288 PRESSURE: 7200 -73.3772 -34.7819 -163.854 -6.66741 -132.164 6.42759 -39.0464 -51.2461 -184.386 GPRESSURE: 7200 1.94289 -18.3287 -182.905 -19.4133 -139.538 53.7343 -36.4179 -47.4936 -126.429 PRESSAVG: 7200 92.6605 7.09632 -60.3889 10.5909 41.8838 16.0834 41.3803 -40.3827 -113.141 GPRESSAVG: 7200 92.2207 6.07022 -60.9546 11.8736 39.7926 22.0568 39.5476 -41.5393 -111.099 TIMING: 7200 CPU: 18.9666, 0.00253496/step Wall: 18.9666, 0.00253496/step, 0 hours remaining, 198.843750 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: 7200 270.9515 864.0617 1718.5385 38.8758 -267587.9942 32143.8613 74.4503 0.0000 7622.9650 -224854.2903 65.9926 -232477.2553 -224831.4354 65.7489 -129.9757 -88.0079 537881.1090 7.1344 6.9716 TCL: Setting parameter langevintemp to 71 TCL: Setting parameter langevinpistontemp to 71 TCL: Running for 600 steps PRESSURE: 7200 -75.2007 -35.1676 -163.655 -7.05301 -134.197 7.04272 -38.8478 -50.6306 -185.982 GPRESSURE: 7200 2.0748 -18.4549 -183.124 -19.5394 -139.741 53.8465 -36.6367 -47.381 -126.761 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 270.9515 864.0617 1718.5385 38.8758 -267587.9945 32143.8613 74.4503 0.0000 7622.7247 -224854.5308 65.9905 -232477.2555 -224830.1821 65.9905 -131.7932 -88.1425 537881.1090 -131.7932 -88.1425 PRESSURE: 7240 34.2536 82.9975 -24.4666 123.359 -91.8147 19.0955 92.8273 -33.6176 -110.27 GPRESSURE: 7240 46.3629 118.064 -13.6693 62.373 -20.9788 41.5185 88.0665 -34.7444 -57.5607 PRESSAVG: 7240 76.3299 -25.9734 -57.1694 12.2235 -34.0148 12.7655 73.7456 -45.598 -61.1776 GPRESSAVG: 7240 75.9178 -23.0553 -57.0553 10.754 -29.0696 12.5469 76.0008 -44.4641 -65.2572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7240 CPU: 19.0732, 0.00251882/step Wall: 19.0732, 0.00251882/step, 0.000391817 hours remaining, 198.843750 MB of memory in use. ENERGY: 7240 272.9284 854.9400 1735.5897 39.3885 -267604.7181 32218.3939 72.7093 0.0000 7565.2206 -224845.5477 65.4927 -232410.7684 -224824.4268 65.8762 -55.9437 -10.7256 537750.7158 -6.2875 -6.1363 PRESSURE: 7280 30.5761 75.9968 -15.5984 116.262 -110.581 -74.1336 46.2935 -90.8727 -30.7019 GPRESSURE: 7280 68.7069 106.245 -9.34479 97.2698 -97.4462 -50.7507 -5.14276 -79.3107 45.8792 PRESSAVG: 7280 37.3314 28.5479 -9.54898 72.585 -47.8558 -7.17215 74.467 -44.3873 -25.7135 GPRESSAVG: 7280 33.9045 25.4161 -8.2459 75.3109 -46.5342 -8.3611 69.061 -44.0352 -23.8966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7280 CPU: 19.1741, 0.00252375/step Wall: 19.1741, 0.00252375/step, 0.000364542 hours remaining, 198.843750 MB of memory in use. ENERGY: 7280 261.7710 852.9730 1739.6240 36.6316 -267642.9636 32230.0146 72.5126 0.0000 7642.0291 -224807.4077 66.1576 -232449.4368 -224782.9860 65.8741 -36.9024 5.7133 537875.2942 -12.0793 -12.1754 PRESSURE: 7320 -71.5968 6.78681 53.7943 16.078 -74.9211 -29.3994 94.1507 -20.1076 -82.1209 GPRESSURE: 7320 -33.1182 -55.3236 50.2936 64.6688 -32.867 -32.0525 100.687 6.37476 -35.3131 PRESSAVG: 7320 24.2193 30.6293 -61.4686 55.4949 -65.4969 -21.5185 -9.46654 -21.9383 61.3374 GPRESSAVG: 7320 25.5651 35.4105 -63.9193 58.8539 -71.6891 -24.0303 -7.20068 -22.1132 65.9013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7320 CPU: 19.2754, 0.00253228/step Wall: 19.2754, 0.00253228/step, 0.000337637 hours remaining, 198.843750 MB of memory in use. ENERGY: 7320 275.0420 856.3190 1726.2280 37.3307 -267751.2158 32352.7520 70.4798 0.0000 7643.2883 -224789.7760 66.1685 -232433.0643 -224766.2299 65.9399 -76.2130 -33.7661 537763.2952 6.6866 6.5924 PRESSURE: 7360 -67.544 -23.2862 -8.43462 -23.9924 -105.236 -84.8162 5.62392 -69.8868 -68.0971 GPRESSURE: 7360 -31.057 -49.8965 -12.0873 6.32955 -96.7525 -18.3448 -9.97023 -119.491 7.98835 PRESSAVG: 7360 -34.6731 -0.994977 1.81669 -3.07153 -24.0524 -55.2302 20.7919 -43.3481 39.6956 GPRESSAVG: 7360 -32.0224 -6.82447 -0.42212 -10.2978 -23.0879 -54.0168 23.552 -42.5901 35.2096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7360 CPU: 19.3772, 0.00254518/step Wall: 19.3772, 0.00254518/step, 0.000311077 hours remaining, 198.843750 MB of memory in use. ENERGY: 7360 271.1304 863.6404 1739.3165 37.1789 -267719.6345 32315.9213 75.9346 0.0000 7662.8246 -224753.6878 66.3377 -232416.5124 -224729.2476 66.1465 -80.2923 -39.9404 537822.5291 -6.3433 -6.6336 PRESSURE: 7400 -167.713 47.6247 -63.7635 28.067 -108.219 7.42753 -80.6714 13.2111 -6.79695 GPRESSURE: 7400 -151.077 22.3539 -32.8309 -1.80426 -48.6209 19.8966 -80.2633 -17.1616 43.2233 PRESSAVG: 7400 33.44 -32.4338 -38.1389 -41.0412 -73.0263 23.3348 -37.515 38.623 31.0287 GPRESSAVG: 7400 30.6078 -31.9443 -38.2556 -39.743 -69.8963 24.9634 -36.7617 37.871 31.0142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7400 CPU: 19.4787, 0.0025367/step Wall: 19.4787, 0.0025367/step, 0.000281856 hours remaining, 198.843750 MB of memory in use. ENERGY: 7400 263.6756 859.5300 1729.4883 40.4347 -267690.9593 32311.4252 77.7541 0.0000 7690.8862 -224717.7652 66.5806 -232408.6515 -224692.4480 66.3455 -94.2427 -52.1582 537979.1042 -2.8526 -2.7581 PRESSURE: 7440 -98.6358 64.6038 82.9838 42.8573 -78.5283 -43.6889 50.9234 -41.66 -107.695 GPRESSURE: 7440 -78.4413 127.99 58.0567 1.05408 -36.0069 -39.7549 49.0176 -37.7163 -44.8131 PRESSAVG: 7440 -30.6612 29.5851 37.8591 7.68629 30.3863 6.74973 9.66298 6.25753 14.2345 GPRESSAVG: 7440 -31.2379 27.823 37.4845 7.64833 30.0827 4.75217 7.94917 6.78162 15.1455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7440 CPU: 19.5802, 0.00253845/step Wall: 19.5802, 0.00253845/step, 0.000253845 hours remaining, 198.843750 MB of memory in use. ENERGY: 7440 273.5070 875.3347 1734.6349 36.6715 -267720.1656 32345.8396 77.8569 0.0000 7668.5302 -224707.7909 66.3871 -232376.3211 -224685.2286 66.4329 -94.9530 -53.0871 537725.8592 4.6532 4.6634 PRESSURE: 7480 -121.042 31.1447 -86.7872 7.99755 132.95 -34.3763 -119.492 -29.7669 -20.7523 GPRESSURE: 7480 -73.9898 -0.19574 -44.4256 32.755 156.032 -0.316904 -92.4545 -76.7945 32.0822 PRESSAVG: 7480 -91.3636 45.3136 -31.476 22.8243 117.435 -40.8315 -66.9052 -35.6401 -11.0638 GPRESSAVG: 7480 -91.4525 47.2985 -27.3945 24.1099 117.499 -42.7834 -66.3759 -34.6991 -11.2142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7480 CPU: 19.6816, 0.00253369/step Wall: 19.6816, 0.00253369/step, 0.000225217 hours remaining, 198.843750 MB of memory in use. ENERGY: 7480 263.3077 845.0803 1725.9819 34.1782 -267757.9077 32397.9544 76.3105 0.0000 7709.0099 -224706.0848 66.7375 -232415.0947 -224681.7018 66.3627 -2.9483 38.0415 537412.9257 5.0025 4.9442 PRESSURE: 7520 39.3848 2.69691 -55.0316 -48.1072 23.9669 -1.83339 -28.6321 11.2522 -42.7141 GPRESSURE: 7520 85.9495 -18.6012 -66.7727 -69.29 25.4428 86.6605 -35.0095 -69.615 30.2766 PRESSAVG: 7520 -7.65569 4.1535 -34.2218 -34.5447 -1.75217 35.9727 -34.5259 46.143 28.4207 GPRESSAVG: 7520 -7.41263 3.84868 -35.0474 -32.9457 -1.33875 36.8394 -34.2943 41.3036 27.541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7520 CPU: 19.7825, 0.00252425/step Wall: 19.7825, 0.00252424/step, 0.00019633 hours remaining, 198.843750 MB of memory in use. ENERGY: 7520 269.6364 859.6370 1732.5605 35.0124 -267717.5353 32369.5402 73.4169 0.0000 7678.0009 -224699.7309 66.4690 -232377.7319 -224676.2970 66.5091 6.8792 47.2230 537239.0852 6.3376 6.2632 PRESSURE: 7560 98.7419 31.6755 1.62464 8.8497 -2.81742 -29.3164 48.8158 -5.16394 15.2669 GPRESSURE: 7560 158.33 56.44 -1.96313 20.6053 27.9597 -36.1732 12.9042 -1.77659 51.313 PRESSAVG: 7560 47.4515 73.8044 -42.3606 34.6888 -2.05481 -28.6301 -6.46453 -9.65406 -44.9 GPRESSAVG: 7560 48.8739 74.6276 -40.6966 35.6104 -4.53292 -26.7039 -11.4007 -8.1722 -43.7378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7560 CPU: 19.8838, 0.00253231/step Wall: 19.8838, 0.00253231/step, 0.000168821 hours remaining, 198.843750 MB of memory in use. ENERGY: 7560 269.9210 854.4662 1748.1241 38.0713 -267731.1703 32382.8152 72.2423 0.0000 7676.1883 -224689.3420 66.4534 -232365.5302 -224665.1799 66.3880 37.0638 79.2008 537308.9233 0.1656 0.2011 PRESSURE: 7600 1.68538 -11.387 -72.0744 -56.6862 -59.2862 -21.8742 -1.29923 -17.4223 39.9123 GPRESSURE: 7600 53.8949 4.15766 -130.599 -60.4788 -28.1312 -21.0932 26.746 -9.48172 81.6049 PRESSAVG: 7600 58.629 -18.9917 -55.8334 -44.548 -72.0103 -55.9797 11.6023 -43.2099 32.3128 GPRESSAVG: 7600 59.0133 -18.1725 -57.5482 -42.9429 -70.4839 -58.7272 11.0627 -41.4915 30.8484 TIMING: 7600 CPU: 19.9851, 0.00253221/step Wall: 19.9851, 0.00253221/step, 0.000140678 hours remaining, 198.843750 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: 7600 263.2691 855.1120 1740.6436 35.3257 -267663.0064 32350.5175 71.8472 0.0000 7663.4972 -224682.7939 66.3435 -232346.2911 -224658.9182 66.6355 -5.8962 35.7895 537662.7128 6.3105 6.4593 PRESSURE: 7640 107.8 55.1953 -132.048 -16.2676 -83.4439 -53.1135 -63.659 -58.4952 -35.0499 GPRESSURE: 7640 161.631 67.9353 -136.736 -48.3109 -42.6438 -29.3804 -46.1216 -31.2113 -5.30877 PRESSAVG: 7640 49.1198 21.7104 -93.9773 -40.2472 -71.1177 -37.6537 -18.9897 -37.7427 33.5838 GPRESSAVG: 7640 47.5253 22.869 -93.8897 -45.1942 -68.6592 -37.3663 -12.9833 -37.7576 32.5548 TIMING: 7640 CPU: 20.0864, 0.00253114/step Wall: 20.0864, 0.00253114/step, 0.000112495 hours remaining, 198.843750 MB of memory in use. ENERGY: 7640 265.6926 874.7585 1728.6773 37.4157 -267617.2839 32297.3120 74.5069 0.0000 7681.1955 -224657.7256 66.4967 -232338.9210 -224631.3582 66.5488 -3.5646 37.8928 537690.0266 3.8620 3.8070 PRESSURE: 7680 -151.482 -2.08286 31.3551 -68.7911 -20.095 73.1842 142.92 59.1837 -229.642 GPRESSURE: 7680 -96.8421 -30.604 51.6 -40.3658 15.7911 109.802 102.096 56.5069 -201.196 PRESSAVG: 7680 65.9116 29.2138 -43.9864 -43.2054 -44.4886 7.31563 39.8562 -3.83224 -8.86928 GPRESSAVG: 7680 69.7721 27.6382 -43.7615 -38.0338 -46.3287 6.33784 40.1203 -2.22736 -10.7137 TIMING: 7680 CPU: 20.1875, 0.0025295/step Wall: 20.1875, 0.0025295/step, 8.43167e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 7680 266.0435 876.8095 1733.1260 37.0266 -267596.7812 32247.4285 77.8106 0.0000 7708.6483 -224649.8882 66.7344 -232358.5365 -224625.3051 66.7015 -133.7394 -94.0824 537699.0541 4.1846 4.2433 PRESSURE: 7720 -41.5098 0.821184 27.059 -27.3959 -136.192 47.1688 135.25 35.3499 85.5311 GPRESSURE: 7720 -14.5254 20.6004 -15.9285 -16.3994 -95.2781 64.3357 131.599 45.6856 142.646 PRESSAVG: 7720 -13.9167 27.2109 -27.346 -22.5893 -19.5164 14.1075 91.9628 0.25692 22.9564 GPRESSAVG: 7720 -14.3907 26.0706 -26.6008 -27.8103 -21.4955 11.79 88.7275 3.31515 25.7851 TIMING: 7720 CPU: 20.2892, 0.00254178/step Wall: 20.2892, 0.00254178/step, 5.6484e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 7720 268.9091 846.1545 1737.1856 36.4972 -267724.3107 32379.3939 78.6701 0.0000 7724.6833 -224652.8170 66.8732 -232377.5003 -224630.2514 66.8921 -30.7235 10.9474 537443.5015 -3.4922 -3.3670 PRESSURE: 7760 -60.5366 12.7363 -127.084 57.4516 -219.42 -28.5041 -50.4259 -38.0103 -22.2056 GPRESSURE: 7760 -30.2216 21.5272 -114.517 66.611 -156.24 -32.7942 -34.7042 -4.41168 22.5637 PRESSAVG: 7760 -50.9553 22.7372 -43.9688 31.7811 -27.5634 5.69751 41.3009 -0.427979 79.2687 GPRESSAVG: 7760 -51.6696 29.5263 -45.4184 28.4536 -27.2988 7.40696 40.6036 -5.80298 80.2599 TIMING: 7760 CPU: 20.3911, 0.00254637/step Wall: 20.3911, 0.00254637/step, 2.8293e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 7760 269.2892 861.9647 1725.0282 41.5720 -267593.7831 32269.0914 71.0653 0.0000 7709.2482 -224646.5241 66.7396 -232355.7723 -224621.6306 66.8360 -100.7208 -54.6326 537549.9372 0.2500 0.4305 PRESSURE: 7800 -47.5669 31.4099 -18.7521 77.6976 -15.8737 -27.7464 42.8148 -46.3244 -38.3633 GPRESSURE: 7800 -24.1237 -22.3129 -15.9298 93.8803 57.265 -26.3931 44.1709 -25.8139 -1.49061 PRESSAVG: 7800 -9.08317 -13.257 -65.0806 37.0522 -10.9685 -4.94326 2.43438 -21.2305 6.30334 GPRESSAVG: 7800 -8.76937 -16.3647 -66.968 42.3502 -10.9378 -2.2853 2.42969 -22.0199 4.92025 TIMING: 7800 CPU: 20.4921, 0.00252588/step Wall: 20.4921, 0.00252588/step, 0 hours remaining, 198.843750 MB of memory in use. ENERGY: 7800 265.1441 880.1665 1727.5487 38.8418 -267636.6652 32307.1283 69.7275 0.0000 7715.5104 -224632.5979 66.7938 -232348.1083 -224607.8498 67.0538 -33.9346 10.5502 537553.8031 -4.5828 -4.9290 TCL: Setting parameter langevintemp to 72 TCL: Setting parameter langevinpistontemp to 72 TCL: Running for 600 steps PRESSURE: 7800 -46.0085 31.8515 -19.7776 78.1391 -13.0384 -28.0008 41.7891 -46.5785 -38.8816 GPRESSURE: 7800 -23.9422 -22.3077 -15.7976 93.8855 57.0737 -26.4245 44.3029 -25.8451 -1.4894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 7800 265.1441 880.1665 1727.5487 38.8418 -267636.6663 32307.1283 69.7275 0.0000 7715.2677 -224632.8417 66.7917 -232348.1094 -224608.5722 66.7917 -32.6428 10.5474 537553.8031 -32.6428 10.5474 PRESSURE: 7840 -205.883 113.149 -62.6041 119.019 -84.7091 -22.2235 -47.8767 -31.9975 -15.8844 GPRESSURE: 7840 -140.797 106.522 -36.7713 103.31 -61.3296 13.6776 -67.2214 -44.8482 31.2972 PRESSAVG: 7840 10.2952 33.5159 -77.3452 68.2239 -37.5786 -7.69924 -33.4899 -21.0786 58.5961 GPRESSAVG: 7840 11.2673 33.5075 -75.1643 69.3044 -37.4445 -7.10591 -34.9635 -19.2974 58.0955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7840 CPU: 20.599, 0.00252571/step Wall: 20.599, 0.00252571/step, 0.000392888 hours remaining, 198.843750 MB of memory in use. ENERGY: 7840 256.1497 850.9138 1742.0819 36.5027 -267496.8639 32201.9363 70.3276 0.0000 7739.9128 -224599.0390 67.0050 -232338.9518 -224573.4626 66.9700 -102.1589 -56.9430 538128.9284 10.4376 10.6394 PRESSURE: 7880 -101.135 8.29331 -24.1472 -8.96736 -97.0971 -65.8122 -26.3881 -54.7124 -36.7694 GPRESSURE: 7880 -66.6441 36.0976 -1.35392 -29.5469 -60.1129 -39.6372 -39.1021 -34.9384 23.3593 PRESSAVG: 7880 -43.9167 18.4843 -54.9982 3.34401 27.1962 -8.16329 -56.1131 -6.33205 35.824 GPRESSAVG: 7880 -46.2725 17.947 -55.0451 -1.66513 27.3731 -12.4383 -54.8884 -3.90353 38.6336 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7880 CPU: 20.7005, 0.00253794/step Wall: 20.7005, 0.00253794/step, 0.000366591 hours remaining, 198.843750 MB of memory in use. ENERGY: 7880 267.1912 851.5273 1722.6620 35.2912 -267547.9887 32253.2704 74.1509 0.0000 7760.9074 -224582.9884 67.1868 -232343.8957 -224558.6504 67.1543 -78.3340 -34.4659 537960.9048 6.3678 6.5781 PRESSURE: 7920 -62.3808 137.57 -1.45438 147.209 37.2715 -57.7499 3.43951 -31.1132 26.1918 GPRESSURE: 7920 -9.54655 137.049 2.35635 158.293 53.3141 7.20759 35.0341 -57.5113 83.3017 PRESSAVG: 7920 -29.964 57.2111 -47.4993 47.0964 24.2323 -25.1107 -44.1365 -6.39027 13.6571 GPRESSAVG: 7920 -28.4217 52.2718 -50.0753 51.0737 22.1897 -16.9147 -43.2876 -11.0194 14.1272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7920 CPU: 20.8021, 0.00254112/step Wall: 20.8021, 0.00254112/step, 0.000338816 hours remaining, 198.843750 MB of memory in use. ENERGY: 7920 271.4419 846.5916 1724.5613 43.5063 -267696.7516 32389.1592 73.9096 0.0000 7772.3638 -224575.2179 67.2860 -232347.5817 -224548.8805 67.3075 0.3608 42.3564 537598.4694 2.6418 2.6318 PRESSURE: 7960 -31.9486 -67.739 -59.8966 -12.189 -177.927 -84.4761 -50.5924 -50.9291 -71.9642 GPRESSURE: 7960 18.1328 -75.1944 -54.9931 14.2183 -160.126 -99.4488 -49.2304 -20.8281 -15.6759 PRESSAVG: 7960 14.2899 43.2291 -20.2186 81.5548 -42.8643 -36.6363 -13.7121 -2.68546 10.6328 GPRESSAVG: 7960 15.1244 46.716 -15.6012 83.2201 -40.722 -42.6271 -15.0521 -1.11046 8.18744 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7960 CPU: 20.9032, 0.00252554/step Wall: 20.9032, 0.00252554/step, 0.000308677 hours remaining, 198.843750 MB of memory in use. ENERGY: 7960 263.2472 855.1659 1748.8023 36.7996 -267537.1622 32255.0326 73.7386 0.0000 7753.7160 -224550.6600 67.1245 -232304.3761 -224526.3251 67.3525 -93.9467 -52.5562 537712.9911 -5.9805 -5.8034 PRESSURE: 8000 -167.51 -4.97917 -41.3117 43.9812 -92.2987 -71.7944 -44.2086 -50.0151 -45.5491 GPRESSURE: 8000 -133.951 28.828 -16.763 14.8541 -51.3147 -98.977 -68.0542 -37.6823 7.87461 PRESSAVG: 8000 28.9096 63.8004 -52.909 116.509 -36.1004 -94.2798 -44.4539 -64.6804 19.0558 GPRESSAVG: 8000 28.0091 66.268 -52.5051 113.635 -36.5064 -92.742 -48.4147 -63.8428 19.6899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8000 CPU: 21.0059, 0.00256856/step Wall: 21.0059, 0.00256856/step, 0.000285395 hours remaining, 198.843750 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: 8000 274.4929 865.7282 1737.1063 33.9352 -267513.7741 32230.8869 74.9900 0.0000 7765.8782 -224530.7563 67.2298 -232296.6345 -224507.5920 67.2710 -101.7859 -59.1303 537952.3132 3.9550 3.7309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 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 0.235 seconds, 198.844 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8040 -143.696 -60.9208 -17.8545 -3.81097 -129.725 -14.1611 -11.5019 -23.5663 -158.895 GPRESSURE: 8040 -112.618 -41.9497 -1.139 14.9379 -82.0773 -17.0336 -5.38839 24.3314 -109.197 PRESSAVG: 8040 -44.9429 -5.05538 -63.8939 47.954 29.8423 -42.0417 -68.7271 -38.0757 1.32687 GPRESSAVG: 8040 -45.7876 -6.5843 -66.0742 48.2327 30.3335 -42.8505 -64.3592 -32.4806 1.63418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8040 CPU: 21.5161, 0.0127557/step Wall: 21.5161, 0.0127557/step, 0.00127557 hours remaining, 198.843750 MB of memory in use. ENERGY: 8040 252.4613 864.5080 1731.2327 35.8179 -267372.2725 32103.2912 73.7969 0.0000 7803.3099 -224507.8545 67.5539 -232311.1645 -224485.2688 67.5565 -144.1052 -101.2975 537761.7743 -4.5912 -4.6067 PRESSURE: 8080 -62.3527 64.0638 41.3218 77.1498 -157.99 -69.761 84.5256 -97.7729 -148.628 GPRESSURE: 8080 -20.9974 102.23 72.1071 65.6212 -119.669 -95.5813 99.4787 -161.924 -100.342 PRESSAVG: 8080 -15.405 -29.3513 27.9725 3.50052 -28.5009 -27.2039 53.709 -48.4676 16.1069 GPRESSAVG: 8080 -13.1954 -29.0969 27.6701 3.34004 -28.773 -28.3755 58.0451 -54.5284 12.538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8080 CPU: 21.6177, 0.00253954/step Wall: 21.6177, 0.00253954/step, 0.000225737 hours remaining, 198.843750 MB of memory in use. ENERGY: 8080 261.9430 865.4029 1731.6176 36.1457 -267464.5524 32133.7906 74.8104 0.0000 7857.4727 -224503.3694 68.0227 -232360.8421 -224478.1715 67.6890 -122.9904 -80.3361 537919.8481 -9.2663 -9.8102 PRESSURE: 8120 -133.942 -58.4016 -123.255 -48.4866 -161.1 -140.479 -18.81 -125.556 -142.846 GPRESSURE: 8120 -94.7782 -9.39222 -124.482 -101.703 -137.691 -151.495 -10.6045 -91.2849 -70.5358 PRESSAVG: 8120 61.9497 -2.22912 -30.0855 12.9801 -22.4265 -28.1153 41.7111 -37.0881 -16.8163 GPRESSAVG: 8120 60.6351 -3.35866 -29.7384 14.704 -21.8617 -24.8834 38.2017 -39.9485 -16.1214 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8120 CPU: 21.7199, 0.00255364/step Wall: 21.7199, 0.00255364/step, 0.000198617 hours remaining, 198.843750 MB of memory in use. ENERGY: 8120 260.3948 864.6715 1732.3576 39.3342 -267313.6177 32060.2307 72.2832 0.0000 7797.6669 -224486.6787 67.5050 -232284.3456 -224462.0125 67.6617 -145.9626 -101.0018 537972.9173 7.5690 7.5507 PRESSURE: 8160 38.6794 22.4261 -30.394 45.5657 -107.377 2.87935 69.3925 38.427 -48.0945 GPRESSURE: 8160 71.866 12.0351 -54.5228 68.2627 -56.0626 9.89258 101.26 33.4407 -2.33095 PRESSAVG: 8160 64.546 44.8914 -70.7362 55.8329 -19.8976 -69.3635 44.0447 -41.37 -23.141 GPRESSAVG: 8160 61.498 45.9575 -69.1868 56.5628 -21.5544 -72.2814 44.3744 -39.4876 -19.3627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8160 CPU: 21.8216, 0.00254237/step Wall: 21.8216, 0.00254237/step, 0.000169492 hours remaining, 198.843750 MB of memory in use. ENERGY: 8160 275.6641 851.0603 1736.7591 37.8742 -267416.0603 32185.4849 69.8404 0.0000 7794.2632 -224465.1141 67.4755 -232259.3773 -224442.5089 67.8950 -38.9308 4.4908 537622.8857 7.1691 6.8603 PRESSURE: 8200 32.1061 5.11659 -84.4641 4.4051 -8.89225 -124.863 -75.5866 -90.9466 -15.0299 GPRESSURE: 8200 51.7743 19.2986 -86.8414 -21.4155 51.7846 -89.8475 -100.915 -87.0299 34.8269 PRESSAVG: 8200 74.1495 -23.5113 -101.114 -6.19319 -74.4476 -55.5872 -39.399 -22.869 0.919732 GPRESSAVG: 8200 75.0836 -24.3346 -105.822 -7.26728 -73.4548 -51.8707 -34.5297 -21.3942 -0.702455 TIMING: 8200 CPU: 21.9224, 0.00252165/step Wall: 21.9224, 0.00252165/step, 0.000140092 hours remaining, 198.843750 MB of memory in use. ENERGY: 8200 282.6818 858.3704 1725.8567 39.0087 -267672.4146 32373.2667 70.5060 0.0000 7872.8163 -224449.9080 68.1556 -232322.7244 -224426.4915 67.8320 2.7280 46.1286 537481.5934 0.2072 0.3088 PRESSURE: 8240 84.0784 33.3497 -37.2861 45.2604 7.86807 -154.734 -96.4617 -108.65 97.0758 GPRESSURE: 8240 130.851 31.387 -30.9824 27.0698 73.8438 -127.686 -101.798 -104.745 105.994 PRESSAVG: 8240 -62.2176 39.9239 -71.5291 37.6124 -5.60088 -124.988 -107.297 -89.0883 60.2027 GPRESSAVG: 8240 -62.5299 38.9246 -65.5406 37.2781 -6.55585 -132.151 -116.797 -92.8227 60.8213 TIMING: 8240 CPU: 22.0242, 0.00254394/step Wall: 22.0242, 0.00254394/step, 0.000113064 hours remaining, 198.843750 MB of memory in use. ENERGY: 8240 267.7151 863.1131 1733.4589 38.2828 -267710.7423 32446.7562 71.6461 0.0000 7875.6259 -224414.1442 68.1799 -232289.7701 -224390.2320 67.9829 63.0074 103.5628 537531.4987 -2.5386 -2.7548 PRESSURE: 8280 3.98164 16.9194 -5.95904 -16.6656 94.6981 -58.9008 -42.4053 -25.3098 30.1993 GPRESSURE: 8280 34.8142 28.8844 -13.4475 -48.0111 144.234 -53.9613 -53.573 16.0516 82.4988 PRESSAVG: 8280 22.4559 -7.65803 -24.2971 -5.6241 6.91886 -31.573 -78.7225 12.3688 -33.464 GPRESSAVG: 8280 23.6865 -5.66477 -28.7327 -4.97261 8.0045 -29.3223 -71.1824 18.759 -35.3362 TIMING: 8280 CPU: 22.1258, 0.0025407/step Wall: 22.1258, 0.0025407/step, 8.46901e-05 hours remaining, 198.843750 MB of memory in use. ENERGY: 8280 257.8678 850.4188 1733.3856 38.4979 -267583.6238 32354.1352 70.7862 0.0000 7893.0537 -224385.4787 68.3308 -232278.5324 -224360.5848 68.0736 42.9597 87.1822 537569.4897 -1.3631 -1.2151 LDB: ============= START OF LOAD BALANCING ============== 25.7033 LDB: ============== END OF LOAD BALANCING =============== 25.7034 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.705 PRESSURE: 8320 -136.773 37.982 66.697 -21.9898 -54.6887 -16.3843 61.854 -22.4036 -65.247 GPRESSURE: 8320 -97.3061 33.8225 28.0984 -27.1475 -13.6683 0.867849 86.1488 -29.2022 -18.5613 PRESSAVG: 8320 2.19497 16.7468 -58.4925 -35.8542 -34.0157 -32.4136 -74.059 -16.9561 41.9113 GPRESSAVG: 8320 1.91976 15.6367 -55.6322 -36.0454 -33.8607 -33.3191 -73.598 -17.1501 41.5439 TIMING: 8320 CPU: 22.2301, 0.00260819/step Wall: 22.2301, 0.0026082/step, 5.79599e-05 hours remaining, 198.648438 MB of memory in use. ENERGY: 8320 264.7673 876.9261 1734.5418 37.5643 -267398.3107 32162.3354 74.3950 0.0000 7891.8524 -224355.9283 68.3204 -232247.7807 -224331.8416 68.3673 -85.5695 -43.1786 538145.0433 3.3635 3.2010 PRESSURE: 8360 -27.1194 -11.981 -97.9512 -47.1164 -242.343 -5.0756 -105.318 -40.7642 -1.03525 GPRESSURE: 8360 11.9689 11.8651 -82.7946 -48.1014 -194.233 20.519 -123.78 7.92897 40.9399 PRESSAVG: 8360 -0.065821 -1.62947 -84.9784 -53.3541 -35.5779 -29.8046 -93.296 -53.614 42.3048 GPRESSAVG: 8360 0.338277 -0.668424 -89.8238 -51.7107 -38.6935 -26.3901 -96.7361 -55.9523 44.1536 TIMING: 8360 CPU: 22.332, 0.00254556/step Wall: 22.332, 0.00254556/step, 2.8284e-05 hours remaining, 198.648438 MB of memory in use. ENERGY: 8360 277.3049 860.8308 1740.4959 35.9981 -267492.1379 32250.3186 70.3366 0.0000 7902.7637 -224354.0894 68.4148 -232256.8531 -224329.3753 68.4304 -90.1659 -47.1079 538149.0557 2.2203 1.9328 LDB: ============= START OF LOAD BALANCING ============== 25.9602 LDB: Largest compute 5788 load 0.017901 is 15.2% of average load 0.117856 LDB: Average compute 0.001351 is 1.1% of average load 0.117856 LDB: TIME 25.9638 LOAD: AVG 0.117856 MAX 0.164665 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 198.648 MB LDB: TIME 25.9641 LOAD: AVG 0.117856 MAX 0.164665 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 198.66 MB LDB: TIME 25.9642 LOAD: AVG 0.117856 MAX 0.164665 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 198.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25.9663 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.9705 PRESSURE: 8400 -108.84 -35.4121 -129.593 -4.2996 48.5811 -24.1134 -95.2013 -61.9859 -139.004 GPRESSURE: 8400 -86.8161 -58.517 -126.712 16.6919 105.191 -11.0156 -94.9618 -75.6822 -91.6237 PRESSAVG: 8400 39.8597 -27.3791 -79.2195 -29.4468 4.31484 -41.521 -65.2251 -79.9848 -57.3141 GPRESSAVG: 8400 39.9446 -30.3345 -76.5894 -26.7863 7.46958 -40.8642 -66.5967 -79.6468 -60.1075 TIMING: 8400 CPU: 22.4445, 0.00281397/step Wall: 22.4445, 0.00281397/step, 0 hours remaining, 199.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400 276.3666 866.8386 1732.2420 37.9293 -267377.0662 32159.7284 72.5789 0.0000 7865.6538 -224365.7285 68.0936 -232231.3823 -224340.8379 68.4988 -66.4207 -24.4163 537777.3501 -4.3799 -4.2311 TCL: Setting parameter langevintemp to 73 TCL: Setting parameter langevinpistontemp to 73 TCL: Running for 600 steps PRESSURE: 8400 -108.234 -34.917 -132.719 -3.80448 48.0057 -24.1559 -98.3275 -62.0284 -136.529 GPRESSURE: 8400 -86.7685 -58.5604 -126.691 16.6485 105.289 -10.9895 -94.9409 -75.656 -91.7014 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 276.3666 866.8386 1732.2420 37.9293 -267377.0668 32159.7285 72.5789 0.0000 7865.4098 -224365.9731 68.0915 -232231.3829 -224341.5994 68.0915 -65.5858 -24.3937 537777.3501 -65.5858 -24.3937 PRESSURE: 8440 50.6492 -65.1726 -45.3078 4.47468 -47.2581 -56.7442 7.13845 -67.43 -98.071 GPRESSURE: 8440 101.274 -59.5752 -54.6651 -6.72654 -29.4065 -80.8509 -14.7762 -8.69361 -37.4436 PRESSAVG: 8440 23.5022 -17.5353 -85.44 32.1074 -15.5077 -33.6011 -47.3008 -58.2611 -3.89217 GPRESSAVG: 8440 25.0499 -17.1391 -85.7897 30.6713 -18.2463 -35.1643 -49.5196 -57.3491 -3.25699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8440 CPU: 22.5527, 0.00256096/step Wall: 22.5527, 0.00256096/step, 0.000398371 hours remaining, 199.546875 MB of memory in use. ENERGY: 8440 275.3478 874.1083 1732.4790 37.1600 -267526.1632 32287.5550 72.8880 0.0000 7917.3173 -224329.3078 68.5408 -232246.6251 -224305.3895 68.3431 -31.5599 11.4747 537582.5464 1.3675 1.1822 PRESSURE: 8480 -93.8499 14.0875 -40.0437 99.6139 -24.6013 -35.713 6.13405 -27.3517 -203.106 GPRESSURE: 8480 -67.1962 -26.044 -90.7039 105.277 15.5477 -34.5959 64.4417 -47.3962 -140.262 PRESSAVG: 8480 33.7158 -53.0062 -93.94 26.6056 -18.6988 -43.5068 -39.7502 -39.6985 -4.55489 GPRESSAVG: 8480 30.6516 -48.8167 -94.625 22.0487 -16.0092 -45.7448 -37.1086 -39.2938 -3.68472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8480 CPU: 22.654, 0.00253266/step Wall: 22.654, 0.00253266/step, 0.000365829 hours remaining, 199.546875 MB of memory in use. ENERGY: 8480 272.3020 890.2612 1723.3258 39.1037 -267352.0152 32142.1080 73.7812 0.0000 7910.5419 -224300.5913 68.4822 -232211.1333 -224275.7184 68.6680 -107.1858 -63.9702 537769.0843 3.4874 3.6526 PRESSURE: 8520 20.9136 52.9545 -43.6341 105.623 -17.54 -106.568 -16.6489 -98.6036 -96.7471 GPRESSURE: 8520 51.7255 20.3927 -50.5554 108.586 24.1509 -147.898 31.4862 -57.3561 -48.4849 PRESSAVG: 8520 23.8577 33.8491 -7.08107 102.578 -21.8321 -71.2097 32.6332 -64.5376 -0.435136 GPRESSAVG: 8520 24.1836 28.5778 -4.34411 107.97 -22.937 -68.8506 30.232 -65.8261 0.643534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8520 CPU: 22.7553, 0.00253369/step Wall: 22.7553, 0.00253369/step, 0.000337826 hours remaining, 199.546875 MB of memory in use. ENERGY: 8520 264.2655 868.4939 1738.5938 37.2374 -267412.5724 32206.2461 72.6787 0.0000 7967.4054 -224257.6517 68.9744 -232225.0570 -224233.1410 68.8459 -31.1245 9.1305 537574.8629 0.5301 0.6300 PRESSURE: 8560 27.2465 104.503 -63.595 114.669 -44.5705 -68.866 -20.5063 -40.5415 2.84117 GPRESSURE: 8560 45.8828 92.014 -71.1292 87.5454 14.4228 -118.12 -11.9266 -11.2667 44.2507 PRESSAVG: 8560 1.31725 45.4903 -4.97074 75.5053 -8.54135 -56.3496 17.7195 -35.9503 43.2519 GPRESSAVG: 8560 0.57801 46.1569 -2.24034 71.4199 -8.39359 -59.0112 16.4193 -36.1494 43.4707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8560 CPU: 22.8563, 0.00252537/step Wall: 22.8563, 0.00252537/step, 0.000308656 hours remaining, 199.546875 MB of memory in use. ENERGY: 8560 271.2635 875.4530 1735.8638 37.7430 -267524.9590 32322.0764 76.2628 0.0000 7978.3033 -224227.9934 69.0688 -232206.2966 -224202.5634 69.0818 -4.8276 34.8521 537477.9185 12.0093 11.8850 PRESSURE: 8600 -40.2109 -41.714 -32.336 -39.9874 -10.5218 6.38265 29.3217 27.7084 -75.9913 GPRESSURE: 8600 -8.79903 -25.7188 -56.6933 -72.4307 52.7346 -6.27866 47.0921 15.3324 -39.1216 PRESSAVG: 8600 19.0105 80.7492 -60.3845 88.8264 8.63476 -73.1404 -2.12264 -42.5312 -23.4793 GPRESSAVG: 8600 16.6694 85.9379 -61.4679 87.0656 10.1305 -74.2399 -0.328687 -40.6739 -22.0612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8600 CPU: 22.9572, 0.00252187/step Wall: 22.9572, 0.00252187/step, 0.000280208 hours remaining, 199.546875 MB of memory in use. ENERGY: 8600 273.1693 873.8094 1736.8557 41.2567 -267443.6499 32213.3368 76.3000 0.0000 8019.7667 -224209.1553 69.4277 -232228.9220 -224185.2552 69.1368 -42.2413 1.6047 537419.8402 1.3887 1.5796 PRESSURE: 8640 17.93 64.2309 -116.308 57.1798 -200.552 -14.3786 -34.4762 -7.28709 46.7667 GPRESSURE: 8640 64.6228 82.939 -130.007 38.995 -164.865 -27.8254 -14.6674 -20.6644 93.1193 PRESSAVG: 8640 37.1199 -8.69055 -65.7833 -7.6192 2.20333 -87.5707 2.21645 -78.3794 4.36366 GPRESSAVG: 8640 41.8937 -12.7303 -69.2155 -5.67717 -0.449041 -86.1419 4.26852 -81.3835 2.36268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8640 CPU: 23.0584, 0.00252968/step Wall: 23.0584, 0.00252968/step, 0.000252968 hours remaining, 199.546875 MB of memory in use. ENERGY: 8640 263.7249 864.8729 1728.8877 38.3648 -267336.8241 32191.5934 72.7389 0.0000 7989.6887 -224186.9528 69.1673 -232176.6415 -224162.7990 69.1434 -45.2852 -2.3744 537618.5926 14.5623 14.6024 PRESSURE: 8680 -22.1996 33.7485 -102.047 54.3941 48.4539 -68.0721 -52.5607 -71.8104 -112.293 GPRESSURE: 8680 21.9201 -13.5367 -91.0659 73.4268 73.611 -50.1011 -64.7041 -56.7244 -55.6021 PRESSAVG: 8680 21.2114 49.2677 -98.53 55.3849 -50.2126 -32.3251 -26.642 -31.5866 6.15876 GPRESSAVG: 8680 19.5271 52.8281 -99.1469 53.6438 -48.3109 -26.7019 -26.01 -32.1037 5.73351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8680 CPU: 23.1598, 0.0025358/step Wall: 23.1598, 0.0025358/step, 0.000225404 hours remaining, 199.546875 MB of memory in use. ENERGY: 8680 270.1000 847.6069 1731.8668 36.8530 -267407.5084 32250.6334 72.7039 0.0000 8022.5188 -224175.2254 69.4516 -232197.7443 -224149.8101 69.4487 -28.6797 13.3097 537834.0677 -7.6142 -7.6834 PRESSURE: 8720 -81.3263 13.0469 -51.9056 21.5534 -124.46 -56.7074 -75.3431 -80.1355 -76.4769 GPRESSURE: 8720 -44.7833 -34.3198 2.58097 45.9958 -75.9235 -48.7624 -113.693 -100.36 -31.3522 PRESSAVG: 8720 -30.6359 -23.941 -120.958 -11.1321 -18.1643 -41.1777 -112.048 -52.8926 17.4634 GPRESSAVG: 8720 -28.5033 -26.6642 -118.653 -11.3084 -19.5401 -43.5022 -112.964 -50.4828 16.7344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8720 CPU: 23.2609, 0.00252639/step Wall: 23.2609, 0.00252639/step, 0.000196497 hours remaining, 199.546875 MB of memory in use. ENERGY: 8720 265.4933 859.3673 1723.8244 40.4998 -267266.9201 32141.8197 70.8738 0.0000 8005.6577 -224159.3841 69.3056 -232165.0418 -224133.3029 69.3909 -94.0878 -50.6864 538042.9716 -10.4456 -10.4363 PRESSURE: 8760 50.3047 32.4917 -59.9678 68.9602 -284.765 -95.6828 -93.6882 -126.725 -142.225 GPRESSURE: 8760 77.1316 -36.5571 -57.2193 122.91 -262.544 -117.215 -101.273 -126.619 -62.084 PRESSAVG: 8760 47.053 19.3354 -67.0428 38.5599 -26.5921 -50.4809 -103.874 -77.5965 10.9164 GPRESSAVG: 8760 45.765 19.1786 -68.3944 46.456 -27.1785 -52.2475 -101.824 -79.6305 11.8663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8760 CPU: 23.3623, 0.00253505/step Wall: 23.3623, 0.00253504/step, 0.000169003 hours remaining, 199.546875 MB of memory in use. ENERGY: 8760 271.6863 868.8713 1735.2635 39.1030 -267211.4690 32091.4113 72.8466 0.0000 7973.1390 -224159.1481 69.0241 -232132.2871 -224133.4699 69.4120 -125.5619 -82.4988 538003.6053 10.4591 10.1509 PRESSURE: 8800 -76.5691 89.2007 -50.5088 123.909 -18.9858 42.6226 -74.3156 33.6887 72.0679 GPRESSURE: 8800 -54.5772 72.9302 -2.05968 110.558 47.945 53.7117 -88.7601 41.813 113.901 PRESSAVG: 8800 47.6081 31.5864 -40.4042 72.1913 -57.8514 -33.6351 -70.0442 -56.2152 46.8402 GPRESSAVG: 8800 44.9067 33.4281 -37.3742 69.7758 -54.9418 -33.4399 -72.6886 -54.0516 47.1848 TIMING: 8800 CPU: 23.464, 0.00254411/step Wall: 23.464, 0.00254411/step, 0.000141339 hours remaining, 199.546875 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: 8800 265.6258 871.7303 1726.7615 40.4759 -267541.3403 32365.0103 72.9868 0.0000 8035.9267 -224162.8230 69.5676 -232198.7498 -224137.0014 69.2986 -7.8290 35.7561 537701.7211 12.1990 12.3832 PRESSURE: 8840 25.4914 25.8031 -99.0703 59.9104 -21.6513 27.1703 -95.4835 55.1996 2.83339 GPRESSURE: 8840 93.0894 35.4136 -104.728 48.8245 -5.51335 11.5993 -120.856 -11.886 48.2813 PRESSAVG: 8840 36.6901 89.9334 -49.8472 123.848 -12.9978 -44.7269 -58.6604 -37.2679 -8.33079 GPRESSAVG: 8840 39.5468 93.9543 -49.364 117.179 -15.2486 -45.6852 -59.2508 -34.8914 -9.34446 TIMING: 8840 CPU: 23.5652, 0.00252984/step Wall: 23.5652, 0.00252984/step, 0.000112437 hours remaining, 199.546875 MB of memory in use. ENERGY: 8840 264.7589 864.7055 1738.8435 37.0530 -267526.0058 32351.0592 70.0556 0.0000 8062.6631 -224136.8670 69.7991 -232199.5301 -224112.3073 69.6131 2.2245 45.2858 537762.2725 5.1205 4.9846 PRESSURE: 8880 39.0414 21.8133 -168.459 67.1617 -112.124 -81.5303 -108.878 -34.6394 82.7175 GPRESSURE: 8880 74.0309 -4.66885 -192.193 45.4795 -53.1972 -62.9605 -69.5426 -19.147 114.78 PRESSAVG: 8880 27.5939 24.0615 -113.862 59.6699 -100.182 -35.7258 -79.4414 3.60786 75.1124 GPRESSAVG: 8880 26.9493 22.3503 -117.959 62.5732 -102.452 -30.4395 -79.6083 -3.76816 76.37 TIMING: 8880 CPU: 23.6664, 0.00252924/step Wall: 23.6664, 0.00252924/step, 8.43079e-05 hours remaining, 199.546875 MB of memory in use. ENERGY: 8880 281.2795 864.8527 1725.4026 37.7121 -267451.4038 32322.7412 73.2289 0.0000 8029.3854 -224116.8014 69.5110 -232146.1868 -224091.0471 69.6752 3.2117 45.2046 537579.2966 0.8413 0.2892 PRESSURE: 8920 -45.9096 -32.5802 -84.1503 18.7458 -113.506 -93.1359 10.1968 -43.9923 -143.653 GPRESSURE: 8920 3.46469 -63.1936 -143.991 20.4644 -60.3491 -130.418 17.6855 -66.9392 -116.476 PRESSAVG: 8920 16.8306 28.5857 -94.4182 83.5234 4.65504 -114.953 -15.9329 -65.0419 -46.4919 GPRESSAVG: 8920 15.9091 24.5755 -90.4997 87.5842 5.3321 -116.812 -16.2379 -61.0018 -46.3158 TIMING: 8920 CPU: 23.7679, 0.00253666/step Wall: 23.7679, 0.00253666/step, 5.63702e-05 hours remaining, 199.546875 MB of memory in use. ENERGY: 8920 273.6560 869.0858 1735.1300 39.1740 -267307.3037 32150.6477 72.5925 0.0000 8075.0660 -224091.9517 69.9065 -232167.0176 -224067.4027 69.7261 -101.0229 -57.7870 537699.4017 -8.3354 -8.3582 PRESSURE: 8960 30.1025 72.5197 -116.548 88.8737 -51.1534 -170.75 -36.1598 -148.925 -56.1655 GPRESSURE: 8960 100.867 72.6789 -125.049 38.1586 -15.8979 -174.098 -30.6995 -107.314 -38.157 PRESSAVG: 8960 101.052 41.0501 -101.297 73.1994 -111.737 -95.8153 -6.96623 -58.8112 17.8404 GPRESSAVG: 8960 100.399 41.9218 -99.9981 69.0774 -109.96 -95.7708 -7.02982 -62.1341 16.4607 TIMING: 8960 CPU: 23.8696, 0.00254356/step Wall: 23.8696, 0.00254356/step, 2.82617e-05 hours remaining, 199.546875 MB of memory in use. ENERGY: 8960 265.2724 873.7863 1735.5790 41.1757 -267339.6014 32208.3606 73.1438 0.0000 8054.4948 -224087.7889 69.7284 -232142.2836 -224063.3285 69.8495 -25.7388 15.6041 537676.8309 2.3852 2.2996 PRESSURE: 9000 -99.7662 41.6463 -39.7018 71.5948 -50.1376 -110.055 -26.3282 -105.733 -41.2011 GPRESSURE: 9000 -51.9058 31.023 -41.96 65.0473 -12.9658 -59.5426 -54.7436 -170.417 -0.295835 PRESSAVG: 9000 7.46705 46.24 -128.743 65.9218 22.2407 -23.8812 -77.483 -11.9838 -31.5583 GPRESSAVG: 9000 8.59618 47.3461 -129.937 63.7974 23.3842 -25.6557 -73.5658 -8.41988 -33.5916 TIMING: 9000 CPU: 23.9727, 0.00257827/step Wall: 23.9727, 0.00257827/step, 0 hours remaining, 199.546875 MB of memory in use. ENERGY: 9000 266.1089 869.9985 1728.8875 37.1485 -267320.1004 32183.7949 77.4636 0.0000 8070.5479 -224086.1507 69.8674 -232156.6985 -224060.1696 69.8190 -63.7016 -21.7225 537553.4014 -0.6168 -0.5371 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 0.009 seconds, 199.547 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 -98.6424 42.0263 -40.667 71.9749 -49.6979 -109.981 -27.2935 -105.66 -42.1845 GPRESSURE: 9000 -51.7844 31.0905 -41.8095 65.1149 -12.7902 -59.4777 -54.5933 -170.352 -0.286805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 9000 266.1089 869.9985 1728.8875 37.1485 -267320.1006 32183.7950 77.4636 0.0000 8070.2980 -224086.4007 69.8652 -232156.6987 -224061.5354 69.8652 -63.5083 -21.6204 537553.4014 -63.5083 -21.6204 PRESSURE: 9040 -241.522 63.0897 -69.835 121.948 -137.981 22.8383 -91.7604 26.2106 -93.5746 GPRESSURE: 9040 -169.999 55.452 -59.5299 133.877 -82.2618 19.7979 -77.9285 70.4063 -92.9219 PRESSAVG: 9040 -4.18685 39.5081 -79.4421 80.9859 -89.0191 -37.559 -92.3587 -30.6446 93.083 GPRESSAVG: 9040 -2.26311 44.0619 -85.8798 81.535 -90.9744 -38.4042 -92.529 -24.7731 92.3453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9040 CPU: 24.0952, 0.00254522/step Wall: 24.0952, 0.00254522/step, 0.000395923 hours remaining, 199.917969 MB of memory in use. ENERGY: 9040 280.0389 875.7568 1741.9292 38.7638 -267234.1294 32094.2799 79.8273 0.0000 8037.4878 -224086.0456 69.5811 -232123.5334 -224060.9980 69.7413 -157.6924 -115.0610 537916.4054 -0.0410 -0.2974 PRESSURE: 9080 -79.0561 33.5163 -22.8475 79.7321 -70.7895 -3.51839 -61.5538 -51.0098 -109.378 GPRESSURE: 9080 -38.7129 58.273 -63.1062 92.4966 -27.0279 -16.2014 -42.404 -58.9228 -74.2842 PRESSAVG: 9080 24.999 37.3143 -56.9701 88.7809 40.6667 -10.2512 -96.1288 -30.1249 -62.6601 GPRESSAVG: 9080 23.0614 30.1328 -57.055 92.3174 42.1522 -14.9448 -99.0821 -35.6731 -61.9186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9080 CPU: 24.1964, 0.00253055/step Wall: 24.1964, 0.00253055/step, 0.000365523 hours remaining, 199.917969 MB of memory in use. ENERGY: 9080 266.0289 880.4461 1736.8031 38.5246 -267357.8874 32176.0610 78.8691 0.0000 8110.0007 -224071.1538 70.2089 -232181.1545 -224044.5572 70.0527 -86.4078 -46.6750 537954.2944 1.0019 1.0983 PRESSURE: 9120 66.907 5.01126 -77.236 46.364 -78.799 69.8843 -93.1988 -9.82248 -172.643 GPRESSURE: 9120 100.053 50.158 -46.523 14.5771 -40.2858 72.0988 -89.8124 -23.888 -119.849 PRESSAVG: 9120 21.2616 4.96959 -9.64312 44.9169 -44.4955 66.196 -35.2957 -3.77073 6.58029 GPRESSAVG: 9120 24.6254 8.47007 -10.9722 42.22 -46.8432 66.3631 -31.2142 -3.46595 5.5356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9120 CPU: 24.2981, 0.00254303/step Wall: 24.2981, 0.00254303/step, 0.000339071 hours remaining, 199.917969 MB of memory in use. ENERGY: 9120 264.8813 855.4328 1734.3787 36.9755 -267290.2098 32176.6241 76.8035 0.0000 8074.0490 -224071.0649 69.8977 -232145.1139 -224045.5621 70.0251 -61.5116 -20.0272 537681.7631 -5.5512 -5.5607 PRESSURE: 9160 -88.1601 -37.7128 -74.1203 3.30078 -103.203 110.209 -73.8653 56.0407 57.002 GPRESSURE: 9160 -42.6536 -53.9462 -115.585 2.40521 -58.9732 92.0517 -84.2323 48.7604 94.3782 PRESSAVG: 9160 65.7438 53.4335 -81.5963 99.394 -11.432 14.0878 -85.0729 -54.8604 -30.2376 GPRESSAVG: 9160 62.6681 55.6293 -80.2663 99.9329 -11.0621 15.1267 -84.5653 -56.5909 -27.7653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9160 CPU: 24.4002, 0.00255142/step Wall: 24.4002, 0.00255142/step, 0.00031184 hours remaining, 199.917969 MB of memory in use. ENERGY: 9160 273.2163 883.3901 1728.3425 40.7103 -267285.0513 32165.6393 72.3712 0.0000 8074.0386 -224047.3430 69.8976 -232121.3816 -224022.3081 70.1704 -44.7870 -2.4162 537379.8099 8.0247 7.9469 PRESSURE: 9200 -1.3287 83.4448 -88.6668 119.917 66.5944 -22.0131 -105.013 -38.8989 1.58993 GPRESSURE: 9200 30.4895 121.89 -64.6534 122.648 112.435 -10.1748 -100.464 -76.0698 50.3845 PRESSAVG: 9200 20.1327 -5.64784 -68.1153 30.3758 27.3346 16.2774 -67.4566 -14.8991 -10.4462 GPRESSAVG: 9200 20.5768 -10.3104 -66.9709 32.4627 24.534 20.4762 -71.9317 -17.6295 -7.87981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9200 CPU: 24.5014, 0.00253032/step Wall: 24.5014, 0.00253032/step, 0.000281147 hours remaining, 199.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200 272.2814 870.7610 1733.9184 42.6916 -267429.3178 32350.4452 75.1576 0.0000 8066.6180 -224017.4445 69.8333 -232084.0626 -223993.0225 70.2881 22.2852 64.4364 537149.0576 12.3404 12.4103 PRESSURE: 9240 67.3528 52.7208 -117.545 107.848 12.5317 -34.0781 -148.418 -27.0891 32.8183 GPRESSURE: 9240 113.18 42.7562 -72.5657 145.691 50.9023 -13.2046 -138.304 -52.6725 64.7821 PRESSAVG: 9240 -10.3519 31.956 -64.7587 80.4874 -8.71312 -71.3837 -86.1702 -82.3169 11.8808 GPRESSAVG: 9240 -8.91034 33.4528 -59.8201 81.5529 -7.72134 -71.3569 -84.9313 -78.3615 8.7955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9240 CPU: 24.6026, 0.00253071/step Wall: 24.6026, 0.00253071/step, 0.000253071 hours remaining, 199.917969 MB of memory in use. ENERGY: 9240 273.4602 878.4967 1726.2825 33.9857 -267432.3461 32278.8710 73.0503 0.0000 8169.6346 -223998.5651 70.7252 -232168.1997 -223972.0949 70.1481 37.5676 76.2883 537087.4715 -2.3947 -2.6121 PRESSURE: 9280 7.51821 115.317 -160.934 116.727 -78.9812 -34.774 -177.631 26.5837 -112.79 GPRESSURE: 9280 40.4704 157.658 -120.795 114.445 -13.0038 -78.1474 -157.474 60.0591 -80.2597 PRESSAVG: 9280 41.6788 77.8139 -116.085 110.879 2.28669 -88.1898 -137.432 -48.7619 -37.1415 GPRESSAVG: 9280 38.6498 80.6196 -116.071 108.124 3.61278 -85.2242 -138.152 -51.299 -35.7733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9280 CPU: 24.7038, 0.00253012/step Wall: 24.7038, 0.00253012/step, 0.000224899 hours remaining, 199.917969 MB of memory in use. ENERGY: 9280 275.5824 844.4404 1731.5788 42.5290 -267274.5554 32196.6125 73.2624 0.0000 8141.2323 -223969.3176 70.4793 -232110.5499 -223944.4646 70.5023 -61.4175 -17.5977 537566.4707 2.2747 2.1631 PRESSURE: 9320 55.8889 104.179 -59.3803 74.7861 -4.65045 -40.4995 -71.5555 31.43 32.0512 GPRESSURE: 9320 83.9276 104.215 -26.6496 100.199 47.1412 -24.0862 -109.969 69.9447 81.1023 PRESSAVG: 9320 11.196 124.866 -58.2095 105.3 25.9188 -39.1167 -74.41 28.1264 -26.3432 GPRESSAVG: 9320 9.17764 127.182 -63.7133 102.542 25.4275 -41.1096 -70.8803 29.1949 -24.7091 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9320 CPU: 24.8052, 0.00253391/step Wall: 24.8052, 0.00253391/step, 0.000197082 hours remaining, 199.917969 MB of memory in use. ENERGY: 9320 265.6143 865.9061 1739.2850 40.1720 -267407.9341 32351.3236 71.0271 0.0000 8109.9671 -223964.6390 70.2086 -232074.6061 -223937.7645 70.3452 27.7632 70.7237 537145.8314 3.5905 3.2987 PRESSURE: 9360 176.928 94.1094 78.4931 115.175 189.857 13.6816 38.227 78.06 80.3699 GPRESSURE: 9360 225.087 108.336 73.7589 123.594 242.808 9.49392 57.3536 89.1111 111.964 PRESSAVG: 9360 52.5933 42.6245 13.4797 36.258 -52.9606 -47.0116 -13.044 17.0841 29.2199 GPRESSAVG: 9360 54.0756 39.3544 16.4719 41.7968 -52.5034 -43.812 -15.2379 16.3408 26.6343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9360 CPU: 24.9064, 0.00253133/step Wall: 24.9064, 0.00253133/step, 0.000168755 hours remaining, 199.917969 MB of memory in use. ENERGY: 9360 275.7241 862.1567 1740.6341 37.8473 -267692.1358 32550.0796 77.3079 0.0000 8202.2714 -223946.1147 71.0077 -232148.3861 -223919.3222 70.6161 149.0518 193.2863 536822.6892 9.6175 9.4022 PRESSURE: 9400 31.3659 43.8439 33.3549 85.6359 95.4685 -128.055 -10.0292 -64.1238 180.531 GPRESSURE: 9400 89.001 29.983 18.321 96.1995 133.312 -150.799 12.8516 -30.0739 212.758 PRESSAVG: 9400 3.44125 66.9069 -4.57778 102.395 45.4362 -38.5888 -48.9419 26.748 -63.3127 GPRESSAVG: 9400 7.36644 67.2145 -9.24641 101.091 42.8874 -42.7645 -46.4729 31.5319 -65.0148 TIMING: 9400 CPU: 25.008, 0.00253992/step Wall: 25.008, 0.00253992/step, 0.000141107 hours remaining, 199.917969 MB of memory in use. ENERGY: 9400 275.1479 876.4697 1734.2005 36.7099 -267536.7859 32419.1398 76.5300 0.0000 8180.0955 -223938.4926 70.8157 -232118.5881 -223911.1799 70.8884 102.4550 145.0238 537002.5833 -4.8117 -4.9203 PRESSURE: 9440 20.6479 104.326 36.1667 174.574 37.5157 124.191 12.097 188.285 101.882 GPRESSURE: 9440 81.9593 120.062 70.3102 148.086 77.361 77.468 37.1685 177.856 132.382 PRESSAVG: 9440 16.6771 43.6451 -15.8948 106.99 -52.0706 -76.2194 -47.634 -12.1161 83.7543 GPRESSAVG: 9440 17.1911 41.6877 -11.4158 106.426 -53.5586 -74.9888 -46.8499 -20.3011 84.5447 TIMING: 9440 CPU: 25.1096, 0.0025401/step Wall: 25.1096, 0.0025401/step, 0.000112893 hours remaining, 199.917969 MB of memory in use. ENERGY: 9440 264.1050 861.7803 1717.0482 39.6446 -267344.0997 32257.1395 77.0829 0.0000 8180.5897 -223946.7097 70.8200 -232127.2993 -223920.3741 70.6814 53.3484 97.2342 537050.3670 16.1203 16.0591 PRESSURE: 9480 37.2224 -48.4035 -75.9535 6.54962 -46.7128 -202.257 -52.3419 -128.22 23.4541 GPRESSURE: 9480 57.5438 -38.2557 -34.2248 26.4896 5.19436 -144.719 -95.0084 -130.584 79.2127 PRESSAVG: 9480 -29.0835 -23.6624 8.39979 34.9957 -20.8095 -54.2672 6.29909 16.1172 53.1959 GPRESSAVG: 9480 -31.0852 -27.02 10.1577 35.6094 -18.6045 -54.5351 1.92175 23.2443 53.7881 TIMING: 9480 CPU: 25.2107, 0.00252763/step Wall: 25.2107, 0.00252763/step, 8.42544e-05 hours remaining, 199.917969 MB of memory in use. ENERGY: 9480 269.0301 879.1904 1737.4304 36.7431 -267318.4643 32210.6481 74.1340 0.0000 8175.2354 -223936.0527 70.7736 -232111.2881 -223910.2567 70.7186 4.6546 47.3169 537398.9899 1.1010 1.3661 PRESSURE: 9520 -56.9733 38.478 -46.8578 72.9155 -28.1453 95.426 -4.66735 137.398 -62.9819 GPRESSURE: 9520 -14.6132 30.4728 -53.3687 53.3157 18.9052 129.815 4.75916 126.037 -26.1855 PRESSAVG: 9520 -7.57568 16.763 -65.3742 64.4217 -1.57836 -16.2561 -29.0375 42.1829 14.1563 GPRESSAVG: 9520 -7.65081 17.6523 -66.4864 63.1737 -3.33624 -10.9234 -35.9114 35.4725 15.8971 TIMING: 9520 CPU: 25.3116, 0.00252247/step Wall: 25.3116, 0.00252247/step, 5.60549e-05 hours remaining, 199.917969 MB of memory in use. ENERGY: 9520 273.8126 870.8694 1736.3350 42.7669 -267351.2583 32239.3186 71.9958 0.0000 8185.8232 -223930.3367 70.8653 -232116.1599 -223904.4054 70.8611 -49.3668 -7.2978 537649.6465 1.6674 1.6367 PRESSURE: 9560 -172.79 -58.6398 -25.884 -28.5449 71.7149 -39.8148 27.6006 -47.3517 -177.98 GPRESSURE: 9560 -136.051 -24.2221 -47.8147 0.434175 90.0688 -17.4757 51.9152 -17.0506 -111.652 PRESSAVG: 9560 -51.3473 -22.2718 -35.7977 9.43352 38.7715 0.824982 13.7027 13.3104 19.1977 GPRESSAVG: 9560 -52.0022 -21.0006 -33.3177 5.47143 39.0788 -1.18843 17.4669 20.5311 19.6899 TIMING: 9560 CPU: 25.4129, 0.00253237/step Wall: 25.4129, 0.00253237/step, 2.81374e-05 hours remaining, 199.917969 MB of memory in use. ENERGY: 9560 287.2959 863.1183 1730.6382 40.6041 -267319.5117 32230.6577 69.9211 0.0000 8180.0852 -223917.1913 70.8156 -232097.2765 -223888.5940 70.8881 -93.0185 -52.5448 537712.8664 2.2073 2.2555 PRESSURE: 9600 -47.3895 31.8837 -98.5316 31.7069 -109.589 41.7004 -67.5941 24.6759 -80.9206 GPRESSURE: 9600 -22.1338 71.6409 -120.107 -26.0839 -55.4584 20.9612 -31.3288 22.014 -30.3809 PRESSAVG: 9600 -46.4715 32.5551 -62.1085 41.9287 13.8883 7.09024 -18.8388 -3.6885 -8.37462 GPRESSAVG: 9600 -48.6058 33.7 -67.129 44.4063 16.0621 5.39704 -14.2936 -3.78638 -8.01985 TIMING: 9600 CPU: 25.5137, 0.00251919/step Wall: 25.5137, 0.00251919/step, 0 hours remaining, 199.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600 262.8017 871.5485 1744.5506 41.1075 -267300.8748 32158.3745 68.9355 0.0000 8244.1084 -223909.4479 71.3699 -232153.5563 -223882.3000 70.9067 -79.2998 -35.9910 537708.9665 -13.6526 -13.5212 TCL: Setting parameter langevintemp to 75 TCL: Setting parameter langevinpistontemp to 75 TCL: Running for 600 steps PRESSURE: 9600 -46.6825 31.4592 -99.966 31.2823 -108.476 41.6035 -69.0282 24.5792 -79.2128 GPRESSURE: 9600 -22.0062 71.7571 -119.969 -25.9677 -55.5118 20.9195 -31.191 21.9725 -30.1809 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 262.8017 871.5485 1744.5506 41.1075 -267300.8751 32158.3746 68.9355 0.0000 8243.8516 -223909.7051 71.3677 -232153.5567 -223883.7682 71.3677 -78.1238 -35.8996 537708.9665 -78.1238 -35.8996 PRESSURE: 9640 -98.7542 -60.4696 -75.9833 -111.986 -21.1665 -16.1818 -101.725 -27.6193 -126.192 GPRESSURE: 9640 -65.7318 -70.7687 -60.7379 -93.6542 22.9921 -11.6747 -122.197 42.5354 -75.5782 PRESSAVG: 9640 -15.4415 -5.96597 -73.8016 -25.8068 31.8686 -56.6437 -74.0481 -71.6994 0.560968 GPRESSAVG: 9640 -14.0149 -10.6043 -71.2464 -17.1761 33.916 -55.6955 -75.5865 -72.7035 -3.31318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9640 CPU: 25.6209, 0.00253817/step Wall: 25.6209, 0.00253817/step, 0.000394826 hours remaining, 199.917969 MB of memory in use. ENERGY: 9640 262.1618 872.9401 1735.2336 40.4276 -267268.8900 32117.6783 74.2684 0.0000 8258.0592 -223908.1209 71.4907 -232166.1802 -223883.0603 71.0726 -82.0377 -39.4393 537538.2257 5.6627 5.5293 PRESSURE: 9680 105.516 36.0916 -86.6078 38.8796 -62.2382 -46.5541 -99.1712 -51.918 164.622 GPRESSURE: 9680 131.828 28.6449 -54.4214 2.24914 -1.56875 -42.3415 -118.773 -23.9322 212.347 PRESSAVG: 9680 39.4014 11.9222 -105.369 -19.1245 -20.4906 -15.9093 -128.597 -23.8325 12.2475 GPRESSAVG: 9680 39.8367 17.204 -105.806 -26.4616 -24.0695 -19.4931 -128.48 -25.3618 15.3928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9680 CPU: 25.7222, 0.00253213/step Wall: 25.7222, 0.00253213/step, 0.000365752 hours remaining, 199.917969 MB of memory in use. ENERGY: 9680 266.7411 882.5911 1739.9407 41.9014 -267429.4631 32323.4422 74.6585 0.0000 8209.9315 -223890.2566 71.0740 -232100.1881 -223864.7397 70.9768 69.3001 114.2019 537266.5050 10.3861 10.3866 PRESSURE: 9720 -36.155 50.7852 -110.286 56.6007 -88.8776 -17.6369 -126.306 -7.05566 -120.54 GPRESSURE: 9720 3.78799 46.4865 -169.353 48.9851 -61.1523 4.8204 -69.885 -20.1313 -54.4718 PRESSAVG: 9720 51.9075 5.44093 -96.506 17.3876 -72.3945 -7.1458 -105.838 -5.73755 3.76662 GPRESSAVG: 9720 54.3645 3.74668 -96.2493 18.2365 -72.104 -1.74842 -106.578 -9.30098 0.940205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9720 CPU: 25.8237, 0.00253691/step Wall: 25.8237, 0.00253691/step, 0.000338254 hours remaining, 199.917969 MB of memory in use. ENERGY: 9720 272.9026 876.7803 1737.4544 38.1658 -267215.9688 32089.6720 72.9737 0.0000 8256.3445 -223871.6755 71.4758 -232128.0200 -223847.4812 71.2512 -81.8574 -37.2787 537430.8480 -5.5734 -5.5997 PRESSURE: 9760 3.99629 100.096 -59.8748 80.412 134.727 -5.6346 -31.4108 48.1591 -98.9073 GPRESSURE: 9760 21.608 90.8772 -71.6295 119.685 163.774 -3.16807 6.90813 37.616 -21.0523 PRESSAVG: 9760 -43.4598 38.0562 -95.2901 37.5907 14.5606 -17.5949 -89.1128 15.2599 48.5191 GPRESSAVG: 9760 -45.2478 33.2771 -100.013 39.0842 13.8537 -19.5008 -80.9812 12.8035 51.776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9760 CPU: 25.9247, 0.00252382/step Wall: 25.9247, 0.00252382/step, 0.000308467 hours remaining, 199.917969 MB of memory in use. ENERGY: 9760 265.1401 878.1007 1735.8186 37.6249 -267333.1747 32250.9361 72.4792 0.0000 8247.8570 -223845.2182 71.4023 -232093.0752 -223820.5713 71.3756 13.2722 54.7766 537130.3257 6.5400 6.7940 PRESSURE: 9800 -96.988 -42.1956 -130.504 -95.9764 14.8968 -151.652 -121.912 -66.2251 39.1587 GPRESSURE: 9800 -43.8607 -25.608 -167.6 -97.7866 29.6847 -117.657 -77.5515 -63.6609 97.2562 PRESSAVG: 9800 25.6609 91.0905 -31.6041 51.3836 19.0869 -76.6189 -17.0253 -3.77554 -46.3886 GPRESSAVG: 9800 25.5645 94.0448 -27.9911 51.6204 18.5713 -78.9362 -17.9697 1.47409 -46.1466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9800 CPU: 26.0267, 0.00255203/step Wall: 26.0267, 0.00255203/step, 0.000283559 hours remaining, 199.917969 MB of memory in use. ENERGY: 9800 285.2343 879.8164 1729.7826 39.7284 -267273.3714 32257.1180 71.4166 0.0000 8176.6423 -223833.6328 70.7858 -232010.2751 -223810.7915 71.2424 -14.3108 27.6934 537242.0252 -0.5469 -0.6703 PRESSURE: 9840 -11.1922 -20.087 21.2747 -55.6003 97.9663 -13.3104 22.3205 26.3006 227.62 GPRESSURE: 9840 33.0513 -14.263 46.1252 -84.0428 152.042 -57.6217 -23.5255 8.66836 251.92 PRESSAVG: 9840 -20.2982 -0.956821 -42.2764 -54.545 -28.9109 -112.001 -38.6411 -46.0284 31.0654 GPRESSAVG: 9840 -20.039 2.0182 -39.7646 -58.7004 -26.5123 -110.894 -40.2954 -46.5448 28.4333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9840 CPU: 26.1286, 0.00254686/step Wall: 26.1286, 0.00254686/step, 0.000254686 hours remaining, 199.917969 MB of memory in use. ENERGY: 9840 256.9065 867.8368 1732.2759 40.0050 -267410.8985 32415.2034 74.2382 0.0000 8205.8216 -223818.6112 71.0384 -232024.4328 -223793.8150 71.2979 104.7982 145.6710 536993.7335 -6.0479 -6.0394 PRESSURE: 9880 -45.0918 -4.40293 -20.8923 2.25064 -54.1765 27.0702 -22.8919 38.8379 -48.5607 GPRESSURE: 9880 -11.8743 37.4858 -58.4367 -29.2247 -1.17087 32.8093 -19.0676 73.3495 1.58745 PRESSAVG: 9880 -130.167 1.90953 13.774 -10.5419 43.2118 28.0958 11.6315 49.0408 90.2545 GPRESSAVG: 9880 -131.079 -0.37888 12.9044 -6.90936 41.9729 23.8989 8.18798 50.4967 91.8656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9880 CPU: 26.231, 0.00255977/step Wall: 26.231, 0.00255977/step, 0.000227535 hours remaining, 199.917969 MB of memory in use. ENERGY: 9880 260.8094 876.4329 1728.7818 40.0042 -267187.9447 32168.6308 71.8651 0.0000 8243.4546 -223797.9658 71.3642 -232041.4204 -223770.9075 71.4245 -49.2763 -3.8192 537267.7223 1.0997 0.9199 PRESSURE: 9920 -127.128 9.56129 -74.01 33.9409 29.0811 -27.1864 -46.3062 -19.7317 138.097 GPRESSURE: 9920 -105.253 -8.5714 -121.875 28.2836 75.2716 22.0423 -24.698 -58.1561 188.464 PRESSAVG: 9920 -34.0262 12.9473 -53.3461 23.263 -12.9642 -34.6111 -39.2877 -26.88 24.7456 GPRESSAVG: 9920 -35.161 17.9114 -55.6032 19.2645 -11.7699 -28.2512 -36.2404 -30.1674 24.9106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9920 CPU: 26.3319, 0.00252232/step Wall: 26.3319, 0.00252232/step, 0.000196181 hours remaining, 199.917969 MB of memory in use. ENERGY: 9920 277.9146 875.6729 1729.1802 41.4979 -267265.7523 32225.8688 74.7045 0.0000 8252.4919 -223788.4215 71.4425 -232040.9134 -223761.8124 71.6524 13.3499 52.8276 537076.0959 -7.4149 -7.3401 PRESSURE: 9960 -80.9735 -8.3969 -176.714 44.7788 12.2371 6.71957 -145.811 -5.90067 40.6076 GPRESSURE: 9960 -46.6986 -62.1919 -185.351 58.4746 33.9218 33.9853 -148.548 -20.4664 110.142 PRESSAVG: 9960 -15.5405 34.3982 -94.2663 79.7473 6.98928 -46.3326 -60.0526 -44.5624 28.1689 GPRESSAVG: 9960 -18.0597 29.0856 -96.762 84.2056 10.0775 -44.8835 -65.218 -43.7499 27.0997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9960 CPU: 26.4332, 0.00253209/step Wall: 26.4332, 0.00253209/step, 0.000168806 hours remaining, 199.917969 MB of memory in use. ENERGY: 9960 275.6949 845.3367 1742.2149 35.1184 -267302.0057 32261.1423 73.8873 0.0000 8295.1476 -223773.4636 71.8117 -232068.6112 -223746.8817 71.6694 -9.3763 32.4549 537407.8372 6.5392 6.3725 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 0.033 seconds, 199.918 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10000 227.787 55.9434 -16.5711 121.627 -118.196 -15.4895 -16.0175 -47.0036 -92.7 GPRESSURE: 10000 250.649 78.6523 22.2088 46.9598 -68.1464 -0.989962 -72.8701 -48.19 -47.0213 PRESSAVG: 10000 38.5571 22.4386 -49.2533 80.0173 -36.9887 11.6645 -32.1333 -12.2002 -21.5562 GPRESSAVG: 10000 41.624 25.1497 -45.4637 78.0248 -40.522 7.55594 -29.9712 -8.8357 -20.7475 TIMING: 10000 CPU: 26.5767, 0.00358812/step Wall: 26.5767, 0.00358811/step, 0.00019934 hours remaining, 199.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 273.3120 870.5598 1747.4820 38.0639 -267304.5136 32282.0088 78.7723 0.0000 8235.9210 -223778.3938 71.2990 -232014.3148 -223753.1880 71.8216 5.6301 45.1603 537345.1561 -6.6626 -6.5485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 PRESSURE: 10040 -145.49 96.487 18.7959 128.268 -37.5992 18.7632 -8.7407 11.302 -114.176 GPRESSURE: 10040 -79.248 69.7577 -16.509 154.594 -20.9115 -22.9114 6.94619 -22.8603 -69.8361 PRESSAVG: 10040 68.7499 24.0526 -64.9304 71.872 -5.06973 9.29157 -84.1176 -12.046 -57.1856 GPRESSAVG: 10040 65.2654 20.1836 -63.419 72.0851 -4.53473 8.60484 -87.6586 -12.4228 -54.8554 TIMING: 10040 CPU: 26.6805, 0.00259563/step Wall: 26.6805, 0.00259563/step, 0.000115361 hours remaining, 199.917969 MB of memory in use. ENERGY: 10040 275.0042 878.9788 1742.2093 41.0160 -267270.9792 32173.9884 79.4911 0.0000 8298.1499 -223782.1416 71.8377 -232080.2914 -223755.9402 71.5898 -99.0887 -56.6652 537505.2027 2.1649 1.9584 PRESSURE: 10080 -35.1682 49.0505 3.0301 100.779 -84.547 -28.1905 -6.55215 -6.25846 -87.1048 GPRESSURE: 10080 -34.1844 89.2695 22.2894 109.401 -17.5983 15.0789 1.01882 -54.9513 -24.6895 PRESSAVG: 10080 -4.13216 50.6814 -32.3426 94.7497 11.9213 -79.4465 -51.7201 -70.9299 11.9531 GPRESSAVG: 10080 -3.70905 50.2261 -31.9745 92.0274 14.334 -80.4204 -51.1405 -75.033 9.52205 TIMING: 10080 CPU: 26.7816, 0.00252756/step Wall: 26.7816, 0.00252756/step, 8.42522e-05 hours remaining, 199.917969 MB of memory in use. ENERGY: 10080 264.0699 881.8227 1740.8981 36.5803 -267262.9076 32197.3816 77.3838 0.0000 8288.4982 -223776.2730 71.7542 -232064.7711 -223750.5337 71.8350 -68.9400 -25.4907 537442.8996 6.5808 6.7157 PRESSURE: 10120 -12.4672 28.3933 -89.589 66.6632 24.9023 -1.48203 -69.0909 15.8153 53.9532 GPRESSURE: 10120 62.7809 38.4183 -120.244 39.3084 22.817 5.99218 5.42877 35.1246 109.83 PRESSAVG: 10120 1.45666 31.7769 -62.6322 72.7476 43.1359 20.6136 -61.6005 44.4284 -6.29735 GPRESSAVG: 10120 4.03357 35.1291 -68.0367 78.115 40.2322 22.8843 -58.3441 43.6509 -6.38736 TIMING: 10120 CPU: 26.8828, 0.0025279/step Wall: 26.8828, 0.0025279/step, 5.61755e-05 hours remaining, 199.917969 MB of memory in use. ENERGY: 10120 262.5928 880.3827 1734.8675 39.3369 -267274.2044 32244.4086 73.1386 0.0000 8303.9268 -223735.5504 71.8877 -232039.4772 -223709.5515 71.8586 22.1294 65.1428 536863.2231 12.7651 12.6261 PRESSURE: 10160 101.122 18.316 -23.8017 28.2282 71.9705 -141.79 39.445 -124.884 35.7684 GPRESSURE: 10160 143.523 -18.5382 9.05335 61.649 134.187 -183.311 -2.04033 -39.1294 58.638 PRESSAVG: 10160 -63.6703 16.0936 -44.4047 40.4406 -15.8242 -46.3527 -2.19946 -32.63 84.4278 GPRESSAVG: 10160 -64.4683 14.8973 -42.2415 40.0044 -14.8876 -47.1275 -1.00074 -27.3532 84.1694 TIMING: 10160 CPU: 26.9843, 0.00253772/step Wall: 26.9843, 0.00253772/step, 2.81969e-05 hours remaining, 199.917969 MB of memory in use. ENERGY: 10160 259.9087 868.9986 1734.9974 40.1346 -267253.9402 32241.8533 70.6912 0.0000 8315.7217 -223721.6348 71.9898 -232037.3565 -223696.3250 71.9020 69.6204 112.1160 537007.4125 1.6444 1.6045 PRESSURE: 10200 42.2473 18.4712 -49.9922 -15.1584 175.604 -43.2619 7.66628 -20.2318 176.42 GPRESSURE: 10200 105.46 -18.6479 -50.4682 28.939 193.403 -68.2032 -12.6447 -35.815 218.345 PRESSAVG: 10200 15.5876 68.5206 -105.292 54.2151 36.746 -97.1838 -45.9512 -74.1354 -21.241 GPRESSAVG: 10200 19.0159 68.6519 -103.393 51.5075 32.8843 -98.5426 -47.5256 -72.4246 -20.4782 TIMING: 10200 CPU: 27.0856, 0.00253275/step Wall: 27.0856, 0.00253275/step, 0 hours remaining, 199.917969 MB of memory in use. ENERGY: 10200 264.1344 873.3212 1732.0764 39.8075 -267423.1608 32429.7865 74.1914 0.0000 8294.4039 -223715.4395 71.8053 -232009.8434 -223691.1811 72.1874 131.4236 172.4028 536590.6332 10.3642 10.4740 TCL: Setting parameter langevintemp to 76 TCL: Setting parameter langevinpistontemp to 76 TCL: Running for 600 steps PRESSURE: 10200 41.9126 17.5304 -49.141 -16.0994 173.405 -45.5493 8.51767 -22.5189 175.037 GPRESSURE: 10200 105.356 -18.6008 -50.2902 28.9859 193.176 -68.3295 -12.4665 -35.941 218.143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 10200 264.1344 873.3212 1732.0764 39.8075 -267423.1616 32429.7865 74.1914 0.0000 8294.1451 -223715.6991 71.8031 -232009.8443 -223690.0902 71.8031 130.1182 172.2248 536590.6332 130.1182 172.2248 PRESSURE: 10240 38.8895 27.3914 -44.3894 -14.025 191.299 -61.9854 -22.5839 -38.3848 67.6825 GPRESSURE: 10240 68.0491 45.8961 -65.7671 -57.4225 235.371 -38.6209 -33.8902 -32.281 116.389 PRESSAVG: 10240 -70.6396 11.963 -63.2035 -29.6129 26.1972 -72.3837 -20.2618 -52.3826 13.6119 GPRESSAVG: 10240 -73.2355 10.0069 -63.3579 -30.2887 29.6845 -72.5797 -19.516 -57.031 12.7685 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10240 CPU: 27.1926, 0.00252928/step Wall: 27.1926, 0.00252927/step, 0.000393443 hours remaining, 199.917969 MB of memory in use. ENERGY: 10240 269.0409 854.2013 1743.5075 37.0466 -267344.8093 32371.6817 75.9541 0.0000 8305.1687 -223688.2085 71.8985 -231993.3771 -223662.6252 72.0706 99.2902 139.9366 536847.4362 -10.2768 -10.2608 PRESSURE: 10280 14.2204 22.3239 -2.05666 -22.0892 41.6771 -74.7464 -4.8919 -45.772 132.595 GPRESSURE: 10280 33.2535 51.4422 38.4725 -14.3242 102.644 -116.918 5.27454 -34.3843 171.159 PRESSAVG: 10280 -63.1585 3.94506 9.73222 -42.7137 13.3299 -85.4116 15.4098 -56.3357 37.3201 GPRESSAVG: 10280 -62.6577 10.3419 10.7107 -46.3751 12.0457 -83.4935 14.3334 -55.9738 37.5428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10280 CPU: 27.2937, 0.00252839/step Wall: 27.2937, 0.00252839/step, 0.000365212 hours remaining, 199.988281 MB of memory in use. ENERGY: 10280 262.2188 886.9514 1730.4390 37.2786 -267246.7898 32258.7774 72.2370 0.0000 8312.6212 -223686.2665 71.9630 -231998.8876 -223658.9162 72.0350 62.8310 102.3520 536996.8750 -4.1695 -4.3564 PRESSURE: 10320 96.5868 31.91 -66.2579 14.8689 144.664 21.2223 -74.5749 37.434 64.0916 GPRESSURE: 10320 151.962 4.34822 -66.0462 -9.92582 178.746 55.4088 -104.18 74.9926 101.62 PRESSAVG: 10320 1.53028 60.7527 -53.9631 34.0926 1.91679 15.6233 -54.8163 38.198 8.53872 GPRESSAVG: 10320 2.99113 54.46 -55.0006 38.6961 -0.276858 20.9369 -56.7262 34.5062 9.74404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10320 CPU: 27.3952, 0.0025368/step Wall: 27.3952, 0.0025368/step, 0.000338241 hours remaining, 199.988281 MB of memory in use. ENERGY: 10320 257.9779 875.1487 1737.6410 41.3922 -267362.4048 32338.2247 73.4027 0.0000 8388.5439 -223650.0738 72.6203 -232038.6176 -223623.1437 72.2428 101.7808 144.1098 536807.6519 3.9953 4.1528 PRESSURE: 10360 36.9447 -48.9947 -73.0435 -20.6121 -53.7132 -28.4215 -80.4495 -32.1726 -4.66347 GPRESSURE: 10360 79.8232 -47.1366 -78.3253 -22.5947 -18.3314 19.3388 -87.4528 -25.5136 43.5617 PRESSAVG: 10360 31.8218 -15.4581 -81.8173 -12.6172 -18.7054 -26.0117 -90.1043 -22.6926 -16.2973 GPRESSAVG: 10360 31.4266 -16.6698 -84.6471 -13.1958 -17.0601 -34.3099 -87.683 -14.2356 -17.7829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10360 CPU: 27.4962, 0.00252565/step Wall: 27.4962, 0.00252565/step, 0.00030869 hours remaining, 199.988281 MB of memory in use. ENERGY: 10360 278.0140 885.2003 1729.0946 40.4269 -267079.1611 32071.1893 73.4904 0.0000 8367.2943 -223634.4513 72.4363 -232001.7456 -223608.6631 72.3508 -7.1440 35.0179 537268.7772 -1.0603 -1.1388 PRESSURE: 10400 1.23197 25.2265 -119.201 84.8059 82.3274 -2.00667 -63.6187 -7.76499 150.757 GPRESSURE: 10400 32.441 -5.1672 -134.934 61.6914 147.392 5.77208 -83.4835 -9.00188 181.679 PRESSAVG: 10400 29.3374 -38.4091 -80.0143 9.4854 7.86482 -30.66 -63.1498 -32.4181 -31.8194 GPRESSAVG: 10400 28.7591 -32.6784 -76.7544 6.29641 9.73099 -29.7178 -67.7455 -34.289 -33.1748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10400 CPU: 27.5975, 0.00253202/step Wall: 27.5975, 0.00253202/step, 0.000281335 hours remaining, 199.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10400 274.8311 880.1767 1732.9759 40.9845 -267233.4779 32247.0984 74.3547 0.0000 8381.5537 -223601.5030 72.5598 -231983.0566 -223575.5965 72.5935 78.1055 120.5038 537123.1039 1.7943 1.7718 PRESSURE: 10440 42.281 -23.2638 -38.0074 31.8567 -57.0866 -29.2526 25.806 -23.6992 -34.1543 GPRESSURE: 10440 80.6027 -38.9305 -29.2725 52.1711 -19.1762 21.5706 7.74808 -58.2693 17.0289 PRESSAVG: 10440 80.5916 20.4184 -100.205 80.4207 18.0834 -59.9771 -36.2925 -62.5726 -46.9994 GPRESSAVG: 10440 78.5031 14.9102 -101.042 84.1006 16.2 -58.6705 -31.4328 -63.4407 -43.5676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10440 CPU: 27.6988, 0.00253393/step Wall: 27.6988, 0.00253393/step, 0.000253393 hours remaining, 199.988281 MB of memory in use. ENERGY: 10440 269.7058 869.9049 1747.5915 42.2564 -267106.6743 32153.2519 76.5265 0.0000 8342.3859 -223605.0514 72.2207 -231947.4373 -223579.1862 72.6400 -16.3200 26.1518 537143.5431 17.2252 17.0452 PRESSURE: 10480 17.3445 67.6073 -134.196 107.203 -24.5309 -14.014 -47.7744 -30.6132 -43.1942 GPRESSURE: 10480 53.0513 83.6794 -164.61 80.2144 38.424 1.70606 -12.6545 -81.0123 -9.35093 PRESSAVG: 10480 73.7515 -8.1788 -99.1538 41.1605 22.7932 -51.409 -23.3938 -52.0168 -85.1079 GPRESSAVG: 10480 77.4561 0.0308401 -100.732 36.6036 20.5627 -52.8427 -25.988 -57.2759 -86.8249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10480 CPU: 27.7997, 0.00252197/step Wall: 27.7997, 0.00252197/step, 0.000224175 hours remaining, 199.988281 MB of memory in use. ENERGY: 10480 271.3158 883.6403 1736.1815 40.3496 -267207.0499 32249.0848 72.7893 0.0000 8377.2992 -223576.3893 72.5229 -231953.6884 -223552.1682 72.7203 -16.7935 27.3748 536920.0677 3.8122 3.7313 PRESSURE: 10520 -153.758 -48.0655 -75.1345 -49.214 50.7669 -94.7398 -16.7302 -125.249 -97.073 GPRESSURE: 10520 -118.923 -38.7231 -93.3341 -76.0578 88.3848 -78.4388 13.8727 -85.0333 -45.7541 PRESSAVG: 10520 -18.3689 11.7549 -65.2774 26.4099 45.3935 -62.9996 6.48223 -87.3967 -31.9755 GPRESSAVG: 10520 -18.9365 4.82813 -65.8745 28.5909 47.0248 -58.4701 5.40371 -88.0393 -33.7316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10520 CPU: 27.9009, 0.00252895/step Wall: 27.9009, 0.00252895/step, 0.000196696 hours remaining, 199.988281 MB of memory in use. ENERGY: 10520 276.3541 882.2918 1733.6625 41.3852 -267043.0164 32084.8386 72.5956 0.0000 8385.2581 -223566.6305 72.5918 -231951.8886 -223540.8677 72.7077 -66.6881 -25.4309 537378.5936 -1.6503 -1.8811 PRESSURE: 10560 51.3188 86.2486 48.7607 43.9697 -22.8242 -29.5513 43.6414 -70.1909 -102.865 GPRESSURE: 10560 77.4829 94.4041 51.7901 10.2378 26.2516 -41.638 1.10204 -62.501 -54.5542 PRESSAVG: 10560 -3.80685 35.3297 -27.9291 12.3473 49.8047 -46.6836 -5.79222 -84.2105 -3.821 GPRESSAVG: 10560 -7.11759 36.2848 -28.151 10.4202 50.6627 -51.8311 -6.27367 -75.5142 -1.25251 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10560 CPU: 28.0024, 0.00253761/step Wall: 28.0024, 0.00253761/step, 0.000169174 hours remaining, 199.988281 MB of memory in use. ENERGY: 10560 274.9858 881.3592 1732.2572 37.2561 -267168.5798 32159.8518 74.8391 0.0000 8460.5250 -223547.5056 73.2434 -232008.0306 -223520.3956 72.8523 -24.7901 16.3934 537127.9872 14.0589 14.0975 PRESSURE: 10600 -98.0289 128.696 -37.5891 88.664 -39.7732 -56.7604 -46.6889 -71.0045 -110.838 GPRESSURE: 10600 -61.519 129.437 -40.1738 130.579 -22.2271 -16.456 -14.61 -82.1744 -36.7478 PRESSAVG: 10600 -48.8262 114.166 -62.628 69.9231 30.0282 -57.5542 -64.1836 -86.5874 9.10652 GPRESSAVG: 10600 -49.4843 111.434 -62.4382 74.3685 30.0301 -55.1718 -62.1243 -89.4296 10.28 TIMING: 10600 CPU: 28.1038, 0.00253432/step Wall: 28.1038, 0.00253433/step, 0.000140796 hours remaining, 199.988281 MB of memory in use. ENERGY: 10600 276.4088 874.7172 1733.2429 40.1763 -267079.0160 32123.8916 72.6494 0.0000 8420.5364 -223537.3935 72.8972 -231957.9299 -223511.4732 73.0417 -82.8800 -40.1646 537540.8677 -3.2305 -3.0581 PRESSURE: 10640 77.3511 19.2367 -2.14554 32.7248 84.8259 -60.109 -31.5451 -75.687 51.7354 GPRESSURE: 10640 155.302 89.539 -32.5908 -22.1262 109.17 -92.0407 -9.48291 -29.5862 72.4498 PRESSAVG: 10640 64.1897 60.0942 -36.4909 50.262 -34.0858 -60.9274 -60.7377 -74.5932 13.0594 GPRESSAVG: 10640 68.8683 64.8657 -35.3538 46.3498 -35.7813 -58.8154 -57.4392 -74.3434 9.52696 TIMING: 10640 CPU: 28.2046, 0.00252027/step Wall: 28.2046, 0.00252027/step, 0.000112012 hours remaining, 199.988281 MB of memory in use. ENERGY: 10640 282.1756 870.5706 1736.5393 36.3502 -267302.4930 32350.1086 73.3437 0.0000 8421.6748 -223531.7302 72.9071 -231953.4050 -223504.8271 72.9027 71.3041 112.3074 537111.8307 14.3878 14.2047 PRESSURE: 10680 -7.80756 24.7457 -30.4549 101.977 10.0597 -3.30313 -66.5014 4.67206 153.495 GPRESSURE: 10680 25.3999 36.362 -35.3027 93.3441 60.5625 -47.3366 -45.1792 9.94584 195.506 PRESSAVG: 10680 -39.6683 22.8137 -108.679 71.2646 -30.9919 -13.3146 -138.34 -22.1075 80.4229 GPRESSAVG: 10680 -42.3448 20.7855 -110.443 72.6582 -26.5691 -13.1655 -138.695 -23.4096 78.9252 TIMING: 10680 CPU: 28.3062, 0.00254128/step Wall: 28.3062, 0.00254128/step, 8.47093e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 10680 274.7718 869.2299 1734.6728 43.3172 -267208.5498 32273.7900 75.3545 0.0000 8426.8541 -223510.5594 72.9519 -231937.4135 -223483.6648 72.9847 51.9156 93.8227 537312.5144 3.2542 3.3371 PRESSURE: 10720 127 -47.0116 -100.791 39.925 -110.703 -115.896 -153.905 -73.9112 -22.0736 GPRESSURE: 10720 178.783 -25.6534 -92.6297 52.8938 -82.8167 -61.3653 -158.076 -84.8495 24.5062 PRESSAVG: 10720 53.3758 -2.87587 -70.6739 90.1727 -122.963 -85.7246 -120.99 -53.089 75.8603 GPRESSAVG: 10720 53.146 -3.77976 -71.3772 90.9696 -125.188 -91.6169 -123.19 -51.4515 78.5111 TIMING: 10720 CPU: 28.4077, 0.0025377/step Wall: 28.4077, 0.0025377/step, 5.63933e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 10720 273.6743 873.8977 1734.5898 40.0571 -267238.9775 32267.2291 72.7780 0.0000 8493.3782 -223483.3733 73.5278 -231976.7515 -223455.3654 73.1911 -1.9255 40.1575 537547.9082 2.0910 2.1563 PRESSURE: 10760 -157.547 94.544 -58.0261 106.379 -86.9741 -1.10688 -116.744 55.037 -36.1357 GPRESSURE: 10760 -113.607 111.068 -12.9246 83.0282 -56.704 30.0396 -111.021 50.5425 14.1002 PRESSAVG: 10760 -20.3989 44.2783 -132.837 98.5132 -22.8906 -52.3691 -188.881 -2.1953 37.7376 GPRESSAVG: 10760 -18.5685 44.425 -132.565 103.343 -20.9711 -47.0097 -191.711 -4.16741 34.3733 TIMING: 10760 CPU: 28.5095, 0.00254347/step Wall: 28.5095, 0.00254347/step, 2.82607e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 10760 282.4921 870.8629 1713.7494 39.2481 -266912.9563 32014.0175 74.7137 0.0000 8449.7253 -223468.1473 73.1499 -231917.8726 -223443.4354 73.3207 -93.5522 -52.0702 537674.8235 -1.8506 -1.7221 PRESSURE: 10800 -88.7521 -45.5947 -11.6367 -97.213 52.174 6.41584 -72.6627 34.7178 -99.2764 GPRESSURE: 10800 -56.2329 -41.9506 -28.2349 -89.9851 75.2354 27.0569 -85.4767 22.48 -34.4104 PRESSAVG: 10800 11.3558 42.8017 -25.4464 15.9945 21.665 -18.0642 -84.4188 24.6624 -29.8163 GPRESSAVG: 10800 10.3164 40.6395 -24.7772 9.19749 18.0475 -18.3682 -80.0052 24.2885 -26.0125 TIMING: 10800 CPU: 28.6109, 0.00253639/step Wall: 28.6109, 0.00253639/step, 0 hours remaining, 199.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10800 272.8817 889.7739 1739.6630 40.1961 -267008.4610 32071.1543 78.0258 0.0000 8470.7016 -223446.0646 73.3315 -231916.7662 -223419.6690 73.3143 -45.2848 -5.1360 537353.5392 1.0682 0.7838 TCL: Setting parameter langevintemp to 77 TCL: Setting parameter langevinpistontemp to 77 TCL: Running for 600 steps PRESSURE: 10800 -89.5304 -45.4404 -13.5557 -97.0588 52.3088 6.81248 -74.5816 35.1144 -99.9423 GPRESSURE: 10800 -56.3263 -41.8946 -28.2132 -89.9291 75.0553 27.0957 -85.4548 22.5187 -34.3522 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 272.8817 889.7739 1739.6630 40.1961 -267008.4608 32071.1543 78.0258 0.0000 8470.4410 -223446.3250 73.3293 -231916.7661 -223419.2495 73.3293 -45.7213 -5.2077 537353.5392 -45.7213 -5.2077 PRESSURE: 10840 19.146 25.7349 -87.4397 -85.8084 -35.1846 -43.0948 -158.949 -43.2812 -86.7935 GPRESSURE: 10840 58.8567 12.3099 -87.9662 -60.6394 25.1783 -26.1954 -163.772 -32.4036 -68.1128 PRESSAVG: 10840 -15.6853 34.6814 -57.6366 -45.2436 3.96543 -28.281 -127.572 -15.2594 7.70514 GPRESSAVG: 10840 -16.6618 37.6195 -55.5736 -44.6989 6.40935 -29.4878 -124.463 -13.6122 6.66912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10840 CPU: 28.7185, 0.00254673/step Wall: 28.7185, 0.00254673/step, 0.000396158 hours remaining, 199.988281 MB of memory in use. ENERGY: 10840 282.8198 886.5251 1738.7676 38.7866 -267084.5906 32139.2262 77.5201 0.0000 8474.0844 -223446.8609 73.3608 -231920.9452 -223420.5896 73.4989 -34.2774 5.3074 537252.7430 -1.3382 -1.1944 PRESSURE: 10880 -12.0979 81.4206 -8.85238 -30.764 36.8596 -47.7298 -14.5604 -69.6972 107.112 GPRESSURE: 10880 31.5337 43.8938 -0.30789 7.83947 95.1717 -23.1422 -75.7474 -119.45 131.26 PRESSAVG: 10880 24.44 17.0605 -28.5997 -99.0366 -7.60511 -23.1836 -64.2535 -33.7653 -20.3224 GPRESSAVG: 10880 23.5541 16.9333 -29.6942 -98.2421 -7.86146 -17.6825 -65.4358 -39.0743 -19.2664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10880 CPU: 28.8198, 0.00253183/step Wall: 28.8198, 0.00253183/step, 0.000365709 hours remaining, 199.988281 MB of memory in use. ENERGY: 10880 256.3489 888.3862 1732.6919 46.2981 -267100.7559 32213.6533 73.4442 0.0000 8478.1712 -223411.7622 73.3962 -231889.9334 -223384.8387 73.5601 43.9578 85.9886 537174.9593 -1.1625 -1.1913 PRESSURE: 10920 51.5148 -9.80867 -103.593 -113.275 -30.1891 20.7727 -37.9531 -31.8805 -4.25494 GPRESSURE: 10920 101.233 -32.679 -69.6281 -103.729 30.2181 39.1739 -53.8266 -32.1126 11.1825 PRESSAVG: 10920 8.13166 75.6656 -88.4621 -33.5121 -7.50258 -33.6201 -55.9326 -71.3824 26.3197 GPRESSAVG: 10920 6.03441 77.7594 -87.708 -32.9939 -5.56679 -43.5871 -55.9621 -65.5589 27.3285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10920 CPU: 28.9215, 0.00254355/step Wall: 28.9215, 0.00254355/step, 0.00033914 hours remaining, 199.988281 MB of memory in use. ENERGY: 10920 286.8531 906.8453 1731.9148 39.4095 -267112.6796 32180.8628 75.2867 0.0000 8497.0565 -223394.4510 73.5597 -231891.5074 -223368.2635 73.8360 5.6903 47.5445 537052.9219 8.9829 9.2654 PRESSURE: 10960 40.6215 96.1432 -167.433 110.95 -105.159 21.0396 -70.5128 -41.6965 -49.0537 GPRESSURE: 10960 82.5019 121.426 -179.739 100.757 -50.2272 9.33745 -21.7804 -48.8252 -21.1989 PRESSAVG: 10960 55.2031 66.7718 -106.855 19.1836 -29.7502 13.415 -19.1839 -46.6103 -54.0056 GPRESSAVG: 10960 58.7608 66.8445 -110.353 14.6109 -29.8518 17.6014 -16.3198 -48.162 -57.5215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10960 CPU: 29.0233, 0.00254472/step Wall: 29.0233, 0.00254472/step, 0.000311022 hours remaining, 199.988281 MB of memory in use. ENERGY: 10960 276.2628 877.0182 1739.8827 40.1621 -267021.6797 32111.6674 75.0245 0.0000 8534.6047 -223367.0574 73.8847 -231901.6621 -223339.1551 73.7709 -37.8637 3.6919 536870.4756 -9.5175 -9.5375 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 3.98863 -27.8838 -3.53113 100.798 16.8597 -112.29 86.4985 -138.722 -29.8819 GPRESSURE: 11000 57.7416 -55.5334 -0.988466 108.872 23.9453 -60.6218 119.01 -130.928 36.5391 PRESSAVG: 11000 72.9034 35.6486 -106.52 111.075 -42.2399 -38.0753 -14.1524 -84.8051 -28.7342 GPRESSAVG: 11000 72.6 31.1271 -100.535 117.981 -45.5038 -42.8866 -18.047 -84.6251 -25.2986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11000 CPU: 29.1568, 0.00333687/step Wall: 29.1568, 0.00333687/step, 0.000370763 hours remaining, 199.988281 MB of memory in use. ENERGY: 11000 268.4343 874.0057 1727.8539 42.0228 -267026.3958 32137.9239 70.1076 0.0000 8543.4806 -223362.5670 73.9616 -231906.0475 -223336.4678 73.8000 -3.0112 39.4087 537192.5438 0.6431 0.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 PRESSURE: 11040 99.5882 31.2727 -137.252 201.355 113.916 20.0398 -31.0577 19.9559 121.568 GPRESSURE: 11040 129.43 2.48584 -187.14 175.91 149.685 -20.3062 -18.3448 35.4367 182.239 PRESSAVG: 11040 29.6226 19.055 -115.687 174.622 -17.5211 -51.0061 -15.8527 -65.8818 -32.4325 GPRESSAVG: 11040 29.9448 25.2504 -119.966 169.12 -17.809 -51.2236 -16.323 -66.94 -32.1059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11040 CPU: 29.2602, 0.00258526/step Wall: 29.2602, 0.00258526/step, 0.000258526 hours remaining, 199.972656 MB of memory in use. ENERGY: 11040 270.3507 887.2291 1729.2238 39.1012 -267247.0733 32345.7777 74.4186 0.0000 8531.5214 -223369.4509 73.8580 -231900.9723 -223343.2700 73.9911 111.6905 153.7845 536911.4391 -6.7770 -6.6567 PRESSURE: 11080 136.005 -23.9136 -45.2168 97.9458 -41.6875 -72.1153 30.1539 -90.3998 -110.078 GPRESSURE: 11080 195.738 -4.93922 -83.9816 95.8532 -34.3512 -22.8309 56.298 -93.5268 -49.8176 PRESSAVG: 11080 43.9801 -3.60294 -56.3712 142.933 -4.9614 -43.8059 36.3551 -47.4201 -25.2218 GPRESSAVG: 11080 43.2443 -5.93054 -53.2949 143.439 -5.40544 -38.7623 37.1179 -46.554 -24.5846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11080 CPU: 29.3613, 0.00252756/step Wall: 29.3613, 0.00252756/step, 0.000224672 hours remaining, 199.972656 MB of memory in use. ENERGY: 11080 278.1991 891.2854 1731.5072 40.4624 -267132.3220 32165.3314 73.9360 0.0000 8595.8937 -223355.7067 74.4153 -231951.6004 -223327.7587 73.9661 -5.2533 37.1899 537234.0998 4.5989 4.4181 PRESSURE: 11120 27.9639 -11.1338 -75.6063 33.7357 -94.9321 -63.8343 -25.1322 -92.0842 -79.0769 GPRESSURE: 11120 64.9848 -53.9247 -83.6219 14.9735 -30.3398 -85.6102 -4.57971 -77.2274 -56.3203 PRESSAVG: 11120 81.5911 -19.3754 -49.9223 64.5113 1.8612 -89.0167 14.5299 -116.001 -68.3104 GPRESSAVG: 11120 80.5598 -19.3093 -56.1587 65.381 6.83263 -93.4463 13.9647 -113.042 -71.8497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11120 CPU: 29.4626, 0.00253165/step Wall: 29.4626, 0.00253165/step, 0.000196906 hours remaining, 199.972656 MB of memory in use. ENERGY: 11120 270.6779 881.0080 1740.1022 38.9497 -266894.9360 32020.9488 73.0365 0.0000 8531.7539 -223338.4591 73.8600 -231870.2130 -223311.3472 74.1061 -48.6817 -7.2251 537162.0917 5.0473 5.1809 PRESSURE: 11160 27.0521 -0.360111 11.2725 -39.1831 50.7556 -139.483 33.9006 -157.9 -110.532 GPRESSURE: 11160 77.5904 -3.88713 13.6521 -11.4614 68.2359 -82.0521 5.23482 -154.583 -54.1802 PRESSAVG: 11160 58.3361 -2.17456 -36.8568 -1.63302 -13.9227 -44.9978 -3.33923 -70.0812 -39.1026 GPRESSAVG: 11160 60.5994 -7.08324 -31.8381 1.4289 -17.4668 -44.0605 -2.44097 -73.5994 -37.1292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11160 CPU: 29.5638, 0.00253219/step Wall: 29.5638, 0.00253219/step, 0.000168813 hours remaining, 199.972656 MB of memory in use. ENERGY: 11160 286.8352 895.7270 1747.7422 37.3750 -267050.2033 32108.4292 74.7110 0.0000 8553.2864 -223346.0972 74.0465 -231899.3836 -223320.1898 73.9292 -10.9083 30.5487 536942.7435 1.7703 2.0011 PRESSURE: 11200 -84.4013 -7.02775 -45.1466 -85.4062 -28.4685 -73.0744 -27.5253 -58.783 79.4253 GPRESSURE: 11200 -37.1175 -10.3155 -73.9559 -57.4021 30.5434 -80.0819 -37.1795 -21.7387 96.5163 PRESSAVG: 11200 31.7454 37.3329 -75.7355 -21.1293 11.3441 -64.4323 -49.4466 -65.6348 -33.0675 GPRESSAVG: 11200 30.3547 40.7084 -79.818 -20.4418 11.8647 -64.1199 -50.75 -66.6677 -31.9966 TIMING: 11200 CPU: 29.6654, 0.00253769/step Wall: 29.6654, 0.00253769/step, 0.000140983 hours remaining, 199.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11200 275.6787 892.6869 1730.5340 43.9694 -267010.9127 32092.5830 73.4385 0.0000 8547.1619 -223354.8603 73.9934 -231902.0222 -223329.1540 73.9452 -11.1482 29.9807 536906.2606 3.3406 3.4076 PRESSURE: 11240 34.5802 -14.5776 -57.4658 -79.0181 31.1871 -81.4957 -90.9903 -52.5757 -115.279 GPRESSURE: 11240 36.9635 36.9265 -68.8993 -95.5482 66.0982 -82.5742 -94.7865 -68.7677 -23.8124 PRESSAVG: 11240 -29.7172 3.09759 -58.5527 -71.9191 18.8231 -50.8022 -75.4586 -27.8648 17.8506 GPRESSAVG: 11240 -28.3532 5.9936 -55.5087 -74.3653 17.8271 -56.2885 -74.3581 -23.5149 17.6559 TIMING: 11240 CPU: 29.7668, 0.00253672/step Wall: 29.7668, 0.00253672/step, 0.000112743 hours remaining, 199.988281 MB of memory in use. ENERGY: 11240 271.7598 876.5829 1738.3799 37.6585 -267080.4922 32150.1707 77.1315 0.0000 8595.8820 -223332.9268 74.4152 -231928.8087 -223302.8747 74.3474 -16.5038 26.4164 537032.3670 2.3189 2.3766 PRESSURE: 11280 49.1136 7.60329 2.58793 -59.0482 58.0334 -49.786 -60.3962 -39.8806 12.2894 GPRESSURE: 11280 95.5658 -10.6324 -21.522 -33.6052 103.318 -34.8307 -19.4056 -45.9016 40.917 PRESSAVG: 11280 -53.3526 6.27662 -57.0116 -61.1969 26.1509 -47.6704 -106.595 -26.4774 19.7127 GPRESSAVG: 11280 -54.273 5.64628 -56.8619 -63.8267 25.1642 -39.9668 -108.918 -28.9646 21.0232 TIMING: 11280 CPU: 29.8684, 0.00253849/step Wall: 29.8684, 0.00253849/step, 8.46164e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 11280 282.7736 888.3554 1738.3207 44.3141 -267150.5960 32281.5711 75.2249 0.0000 8519.7244 -223320.3117 73.7559 -231840.0361 -223292.2172 73.9390 39.8121 79.9335 536803.4382 -2.4963 -2.6952 PRESSURE: 11320 -58.8341 47.9277 -136.111 49.0732 45.5776 -112.693 -172.254 -109.381 45.8663 GPRESSURE: 11320 -35.5864 58.9273 -164.414 -8.85254 96.0181 -76.1326 -176.099 -103.032 96.9636 PRESSAVG: 11320 -11.7314 70.955 -61.2406 41.0482 13.2081 -68.1051 -114.796 -64.5842 5.73183 GPRESSAVG: 11320 -12.9807 70.522 -63.641 41.2275 17.388 -67.4327 -114.471 -66.8044 2.03503 TIMING: 11320 CPU: 29.9694, 0.00252677/step Wall: 29.9694, 0.00252677/step, 5.61505e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 11320 282.4074 869.5935 1739.9713 44.7885 -267138.7187 32253.6807 72.8525 0.0000 8571.0812 -223304.3436 74.2005 -231875.4248 -223277.1613 74.2023 10.8699 52.4651 537255.9371 2.4028 2.1475 PRESSURE: 11360 -10.5181 80.89 -162.027 126.852 -56.4625 -35.6027 -214.654 -35.0366 -59.2471 GPRESSURE: 11360 10.4228 115.774 -116.814 147.356 -25.2207 -66.4491 -238.772 -6.79538 9.03188 PRESSAVG: 11360 -12.9719 8.45245 -77.4779 37.7768 50.1873 -72.5632 -123.225 -69.7646 7.31565 GPRESSAVG: 11360 -9.96779 9.0617 -75.8533 36.6576 46.7996 -75.6075 -122.966 -63.3231 7.23498 TIMING: 11360 CPU: 30.071, 0.00253802/step Wall: 30.071, 0.00253802/step, 2.82002e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 11360 276.3250 885.7286 1729.0908 42.3156 -267105.7636 32187.9497 71.9146 0.0000 8610.1355 -223302.3040 74.5386 -231912.4395 -223274.3268 74.2816 -42.0759 -1.9220 537338.1575 14.8437 14.6889 PRESSURE: 11400 -132.76 17.3174 -89.1362 65.0972 -57.534 -184.039 -112.605 -201.136 67.9171 GPRESSURE: 11400 -95.0895 29.9127 -47.3026 48.3757 -11.2644 -148.932 -138.181 -219.551 115.317 PRESSAVG: 11400 -12.456 20.151 -57.3808 66.9031 -23.5329 -74.0418 -88.1344 -81.01 24.6508 GPRESSAVG: 11400 -14.0341 25.3859 -54.8359 67.0106 -25.3424 -77.0941 -86.7774 -81.3697 27.6821 TIMING: 11400 CPU: 30.1723, 0.00253338/step Wall: 30.1723, 0.00253338/step, 0 hours remaining, 199.988281 MB of memory in use. ENERGY: 11400 279.1476 874.7264 1743.2561 41.9351 -266931.5330 32045.2214 74.0339 0.0000 8573.5095 -223299.7030 74.2215 -231873.2125 -223274.1145 74.4330 -40.7923 2.9878 537514.4942 -3.7793 -3.8981 TCL: Setting parameter langevintemp to 78 TCL: Setting parameter langevinpistontemp to 78 TCL: Running for 600 steps PRESSURE: 11400 -132.684 14.7323 -87.438 62.5125 -56.9868 -184.682 -110.907 -201.779 68.9436 GPRESSURE: 11400 -95.4457 30.127 -47.2638 48.5902 -11.0437 -149.111 -138.143 -219.729 115.138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 11400 279.1476 874.7264 1743.2561 41.9351 -266931.5324 32045.2214 74.0339 0.0000 8573.2445 -223299.9674 74.2192 -231873.2120 -223273.4206 74.2192 -40.2425 2.8829 537514.4942 -40.2425 2.8829 PRESSURE: 11440 -234.971 19.8319 -95.8941 54.2028 -265.293 -54.6104 -112.338 -48.4292 -200.886 GPRESSURE: 11440 -188.024 30.072 -113.97 62.0556 -196.68 -39.441 -89.9171 -74.8477 -185.849 PRESSAVG: 11440 43.4835 70.7529 -81.743 111.752 -22.4708 -58.3231 -106.908 -65.709 9.71476 GPRESSAVG: 11440 44.0909 66.1662 -83.6713 115.794 -21.8509 -53.3424 -109.03 -71.9673 9.12342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11440 CPU: 30.2791, 0.00252461/step Wall: 30.2791, 0.00252461/step, 0.000392718 hours remaining, 199.988281 MB of memory in use. ENERGY: 11440 285.4229 894.2304 1738.6610 43.3047 -266572.4521 31698.2867 74.9961 0.0000 8580.2286 -223257.3217 74.2797 -231837.5503 -223228.8224 74.4069 -233.7167 -190.1844 537920.6024 10.2425 10.4545 PRESSURE: 11480 -33.6256 65.1779 -127.464 78.2668 -25.6597 -115.786 -131 -101.059 -13.9795 GPRESSURE: 11480 13.9224 77.0349 -123.661 71.1499 10.211 -142.526 -96.5774 -72.2261 29.9584 PRESSAVG: 11480 -56.5719 24.9942 -147.16 51.4868 52.4298 -77.1761 -157.48 -69.5549 31.5257 GPRESSAVG: 11480 -55.1308 26.648 -152.554 49.2552 54.5108 -79.6854 -151.795 -67.9603 28.0511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11480 CPU: 30.3804, 0.00253095/step Wall: 30.3804, 0.00253095/step, 0.000365581 hours remaining, 199.988281 MB of memory in use. ENERGY: 11480 287.2752 887.8747 1729.9407 36.5922 -266933.6252 32064.7082 74.2430 0.0000 8628.9694 -223224.0219 74.7017 -231852.9913 -223196.2841 74.5332 -24.4216 18.0306 537233.3771 9.1279 9.1437 PRESSURE: 11520 -44.8668 11.7688 -75.8062 -42.0456 -8.44331 56.1069 -70.4208 67.8612 78.6329 GPRESSURE: 11520 11.6097 8.86208 -78.5018 -41.4732 49.5302 49.4594 -94.5859 42.8239 85.4034 PRESSAVG: 11520 -42.8386 8.51861 -58.3394 -12.7046 -1.62962 -47.5585 -52.6412 -31.1274 -6.04392 GPRESSAVG: 11520 -41.7318 9.78646 -50.0778 -12.2558 -1.85377 -42.6844 -58.4821 -35.458 -6.67936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11520 CPU: 30.4814, 0.00252547/step Wall: 30.4814, 0.00252547/step, 0.00033673 hours remaining, 199.988281 MB of memory in use. ENERGY: 11520 283.5020 880.2282 1736.8092 40.4774 -267010.7914 32130.4292 74.6676 0.0000 8664.0107 -223200.6672 75.0050 -231864.6779 -223173.8957 74.6340 8.4409 48.8478 537257.5432 -16.8374 -16.7550 PRESSURE: 11560 52.2368 -55.8723 -38.9509 -94.6979 -2.17527 -141.783 -48.9042 -137.725 88.0962 GPRESSURE: 11560 87.1367 -78.0486 -33.9783 -89.7661 42.0175 -152.859 -30.011 -146.916 137.435 PRESSAVG: 11560 -51.0835 -56.7886 -105.368 -112.996 44.4399 -86.5726 -109.772 -79.095 -19.2821 GPRESSAVG: 11560 -50.8249 -63.3294 -104.52 -110.901 46.6137 -89.803 -113.493 -73.9994 -21.8169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11560 CPU: 30.5833, 0.00254883/step Wall: 30.5833, 0.00254883/step, 0.000311524 hours remaining, 199.988281 MB of memory in use. ENERGY: 11560 278.4019 882.3513 1732.2888 43.7336 -267104.3030 32264.6838 76.1995 0.0000 8620.3425 -223206.3016 74.6270 -231826.6441 -223180.8426 74.6620 46.0526 88.8632 536965.6566 -8.6419 -8.6760 PRESSURE: 11600 -207.635 31.3199 7.19698 32.2104 -80.9425 -112.937 -9.43698 -74.1027 -91.2577 GPRESSURE: 11600 -159.83 16.742 -34.7244 21.6448 -43.9621 -91.9898 -0.98308 -66.6418 -47.8248 PRESSAVG: 11600 24.1639 -32.9371 -31.7824 -37.7095 -41.8411 -94.5474 -43.8791 -72.1521 49.6009 GPRESSAVG: 11600 23.1217 -31.9097 -36.0458 -41.3857 -43.3396 -99.4418 -38.4649 -71.5654 52.6739 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11600 CPU: 30.6853, 0.00254788/step Wall: 30.6853, 0.00254788/step, 0.000283098 hours remaining, 199.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11600 277.1054 883.7162 1744.6979 37.5251 -266847.7529 31974.4553 74.0657 0.0000 8636.4836 -223219.7036 74.7667 -231856.1872 -223193.7312 74.7545 -126.6119 -83.8724 537185.4048 10.6412 10.8187 PRESSURE: 11640 -56.9711 48.3361 -59.2952 51.158 -124.806 -152.985 -75.5277 -104.661 -205.435 GPRESSURE: 11640 -30.6718 99.1617 -83.5822 47.3201 -70.6444 -139.201 -46.0915 -116.576 -161.357 PRESSAVG: 11640 -33.3226 -3.95326 -49.173 -11.7544 -8.9828 -125.951 -72.0547 -78.7364 76.0493 GPRESSAVG: 11640 -31.7304 -2.97751 -47.3821 -8.20997 -13.4016 -118.906 -70.4968 -81.7129 78.7483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11640 CPU: 30.7874, 0.00255334/step Wall: 30.7874, 0.00255334/step, 0.000255334 hours remaining, 199.988281 MB of memory in use. ENERGY: 11640 279.3434 887.5358 1738.5859 42.6623 -266796.4292 31924.0742 70.6631 0.0000 8679.6331 -223173.9316 75.1403 -231853.5646 -223146.5668 74.9084 -129.0708 -87.5578 537132.4404 11.2480 11.2054 PRESSURE: 11680 -291.63 -53.1853 -26.7418 -51.401 -169.855 -172.261 -12.909 -150.207 -36.803 GPRESSURE: 11680 -257.15 -85.74 -20.4968 -23.2553 -103.337 -197.676 8.81383 -167.303 -14.4048 PRESSAVG: 11680 -23.6267 7.76856 -64.728 11.9549 29.4484 -65.7261 -65.1055 -32.6964 1.01841 GPRESSAVG: 11680 -26.2479 8.54691 -65.3822 7.86225 30.3824 -70.7354 -66.5476 -34.4411 2.24676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11680 CPU: 30.889, 0.00253957/step Wall: 30.889, 0.00253957/step, 0.000225739 hours remaining, 199.988281 MB of memory in use. ENERGY: 11680 286.4796 873.0422 1737.0549 42.3191 -266653.6182 31845.6554 69.2433 0.0000 8628.9312 -223170.8926 74.7013 -231799.8238 -223143.4948 74.9636 -166.0961 -124.9641 537577.0690 2.2800 2.1271 PRESSURE: 11720 -205.316 9.05225 -50.1289 -21.3403 -159.263 -78.4943 -7.04467 -95.2256 -205.709 GPRESSURE: 11720 -147.823 13.2935 -9.51722 -20.0758 -122.12 -78.076 -17.0179 -59.0541 -174.86 PRESSAVG: 11720 41.1959 18.4537 -72.3062 4.92449 -31.2535 -71.6518 -38.664 -67.7009 -16.3718 GPRESSAVG: 11720 42.3631 21.7248 -71.6003 9.91341 -28.8444 -69.2688 -36.6891 -62.8916 -20.1229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11720 CPU: 30.9911, 0.00255306/step Wall: 30.9911, 0.00255306/step, 0.000198571 hours remaining, 199.988281 MB of memory in use. ENERGY: 11720 284.6300 884.7911 1735.4226 43.3394 -266739.1831 31888.9934 75.7612 0.0000 8687.0777 -223139.1675 75.2047 -231826.2453 -223112.0343 74.9145 -190.0963 -148.2676 537608.1310 -2.1431 -2.2014 PRESSURE: 11760 23.1318 87.9984 -27.6935 100.202 -136.763 -1.37978 12.6773 -14.6861 -83.1989 GPRESSURE: 11760 64.1385 84.0142 -5.85085 70.1208 -87.7649 21.1074 10.6363 -34.5151 -49.292 PRESSAVG: 11760 -2.44793 54.1413 -108.895 41.4298 -32.6377 -48.6882 -64.0716 -67.6165 71.7468 GPRESSAVG: 11760 -3.73124 56.349 -109.8 39.069 -30.0095 -51.35 -67.2201 -68.9137 70.7291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11760 CPU: 31.0924, 0.00253295/step Wall: 31.0924, 0.00253295/step, 0.000168863 hours remaining, 199.988281 MB of memory in use. ENERGY: 11760 276.8083 905.9242 1743.0936 41.9897 -266836.6479 31958.8573 77.4209 0.0000 8699.6394 -223132.9146 75.3134 -231832.5539 -223107.3677 75.1227 -65.6100 -24.3061 537490.3670 12.2204 12.3295 PRESSURE: 11800 -0.810485 70.2213 -100.656 97.3902 -62.3938 -124.731 -65.8735 -93.6766 -16.3576 GPRESSURE: 11800 66.1256 97.3756 -121.966 85.1522 -47.0036 -88.0562 -50.0676 -113.229 26.2191 PRESSAVG: 11800 52.0622 59.5336 -36.82 88.2594 -50.258 -31.6281 3.38439 -21.3949 -14.4484 GPRESSAVG: 11800 54.5285 59.2334 -32.9086 88.1643 -52.1208 -30.9601 -0.250437 -24.8372 -14.4834 TIMING: 11800 CPU: 31.194, 0.00253947/step Wall: 31.194, 0.00253947/step, 0.000141082 hours remaining, 199.988281 MB of memory in use. ENERGY: 11800 268.8671 920.9895 1733.3884 39.4043 -266849.9005 32007.0397 75.6946 0.0000 8708.0560 -223096.4611 75.3863 -231804.5170 -223068.7204 75.1887 -26.5206 15.1137 537601.4271 -4.2147 -4.0252 PRESSURE: 11840 11.8485 57.7367 -33.4449 114.767 -39.9674 -135.714 -22.6123 -121.812 175.094 GPRESSURE: 11840 60.2701 54.4484 -54.3351 151.448 -0.5015 -178.763 -38.885 -63.7789 207.365 PRESSAVG: 11840 12.4442 59.6625 -13.8386 90.9824 -37.5849 -81.134 7.85234 -58.7384 33.3012 GPRESSAVG: 11840 10.9509 58.5888 -16.6739 94.9536 -38.4198 -79.5067 13.3997 -51.5106 35.9443 TIMING: 11840 CPU: 31.2946, 0.00251622/step Wall: 31.2946, 0.00251622/step, 0.000111832 hours remaining, 199.988281 MB of memory in use. ENERGY: 11840 280.4757 890.8751 1731.4894 37.1699 -266979.0859 32186.4211 70.3881 0.0000 8689.9987 -223092.2680 75.2300 -231782.2668 -223063.8129 75.4864 48.9917 89.0446 537238.2522 2.7202 2.8251 PRESSURE: 11880 -216.516 2.63142 -78.4706 66.3336 -38.5078 -39.9613 -54.1346 -34.0216 57.5013 GPRESSURE: 11880 -183.933 -55.6846 -86.4592 65.4903 5.73722 -26.8699 -47.0223 -39.7093 106.974 PRESSAVG: 11880 -16.8995 0.921531 -77.8472 68.136 -11.8204 -48.2717 -58.0446 -41.7987 24.5498 GPRESSAVG: 11880 -15.3291 -1.97147 -83.0816 66.0031 -13.2437 -48.4796 -57.9178 -45.2563 24.5418 TIMING: 11880 CPU: 31.3961, 0.00253671/step Wall: 31.3961, 0.00253671/step, 8.4557e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 11880 280.7494 883.0909 1740.0226 42.1930 -266860.3407 32040.3327 74.2135 0.0000 8707.2961 -223092.4423 75.3797 -231799.7385 -223063.2851 75.3685 -65.8409 -23.7405 537505.8833 -1.3900 -1.3437 PRESSURE: 11920 119.342 41.7028 -37.1083 68.0796 92.765 -70.3626 -11.5719 -56.7893 61.3584 GPRESSURE: 11920 169.479 83.1242 -11.5505 24.8866 148.261 -64.6094 -38.4086 -65.1832 76.2174 PRESSAVG: 11920 -9.37658 34.7834 -63.8278 84.876 -28.6605 -88.0132 -39.4069 -78.4904 35.1577 GPRESSAVG: 11920 -11.5296 36.5328 -59.121 81.1697 -27.8214 -89.743 -39.7745 -74.7408 36.5844 TIMING: 11920 CPU: 31.4973, 0.00252941/step Wall: 31.4973, 0.00252941/step, 5.62091e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 11920 277.9278 883.3450 1739.7377 40.2819 -267007.0490 32224.2384 72.7446 0.0000 8683.2201 -223085.5536 75.1713 -231768.7737 -223058.4836 75.4379 91.1550 131.3192 537085.6968 -0.9598 -0.9222 PRESSURE: 11960 -181.102 -4.98162 0.277709 -8.67401 0.0859566 -19.3899 25.9778 3.47632 -21.8453 GPRESSURE: 11960 -143.081 1.02668 36.0604 -33.1341 48.0653 -37.7628 15.6378 30.2682 12.3805 PRESSAVG: 11960 -74.0079 13.3698 -61.5109 16.5963 13.7976 -49.6461 -41.3926 -30.6574 34.1853 GPRESSAVG: 11960 -74.7403 7.11768 -62.0431 15.9871 15.7799 -50.0923 -44.9499 -34.9582 33.4643 TIMING: 11960 CPU: 31.5991, 0.00254595/step Wall: 31.5991, 0.00254595/step, 2.82884e-05 hours remaining, 199.988281 MB of memory in use. ENERGY: 11960 274.0595 886.2595 1739.0457 39.8043 -266706.7913 31902.9086 71.6242 0.0000 8669.2893 -223123.8001 75.0507 -231793.0894 -223095.9387 75.1381 -67.6205 -27.5451 537512.4987 -8.6750 -8.4987 WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES PRESSURE: 12000 22.6717 47.2198 -123.801 25.743 10.654 4.466 -133.87 63.3972 -99.7472 GPRESSURE: 12000 81.454 34.0494 -118.476 72.7834 40.5066 27.1717 -139.548 37.6115 -58.4096 PRESSAVG: 12000 22.0229 41.3514 -60.6492 28.7599 46.479 -96.9418 -48.5362 -55.3098 -44.5341 GPRESSAVG: 12000 25.084 49.1891 -61.3667 28.2616 43.7962 -96.0666 -45.0696 -51.0125 -45.3254 TIMING: 12000 CPU: 31.7157, 0.0029133/step Wall: 31.7157, 0.00291331/step, 0 hours remaining, 199.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 268.7354 892.9599 1722.2842 39.5378 -266815.8344 32045.3636 73.6252 0.0000 8635.1251 -223138.2033 74.7549 -231773.3284 -223111.3931 75.1365 -22.1405 21.1837 537601.1685 7.9893 7.8516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 TCL: Setting parameter langevintemp to 79 TCL: Setting parameter langevinpistontemp to 79 TCL: Running for 600 steps PRESSURE: 12000 22.9329 47.4937 -124.441 26.0166 11.2522 6.16876 -134.511 65.0995 -99.9288 GPRESSURE: 12000 81.7408 34.1422 -118.338 72.8758 40.3197 26.9877 -139.409 37.427 -58.6238 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 268.7354 892.9599 1722.2842 39.5378 -266815.8339 32045.3636 73.6252 0.0000 8634.8588 -223138.4690 74.7526 -231773.3279 -223111.5565 74.7526 -21.9146 21.1456 537601.1685 -21.9146 21.1456 PRESSURE: 12040 90.744 36.0332 26.5072 24.837 30.775 -152.269 -7.76627 -92.7896 41.2566 GPRESSURE: 12040 116.931 20.5462 83.2932 29.2929 73.3898 -121.406 -53.0779 -120.787 93.136 PRESSAVG: 12040 41.8571 17.1595 -79.3565 -1.57438 -55.2918 -44.4577 -106.473 17.9672 -7.6347 GPRESSAVG: 12040 40.3198 5.11733 -79.6865 7.64783 -52.2221 -39.5635 -108.019 12.1075 -9.05161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12040 CPU: 31.8254, 0.00254716/step Wall: 31.8254, 0.00254716/step, 0.000396225 hours remaining, 199.988281 MB of memory in use. ENERGY: 12040 282.2513 894.1902 1727.4445 38.6397 -267077.3934 32201.0021 77.3045 0.0000 8726.9390 -223129.6221 75.5498 -231856.5612 -223103.9937 75.2743 54.2585 94.4857 536862.4443 -7.0231 -6.9846 PRESSURE: 12080 74.8807 -63.1473 -111.21 -47.8893 156.687 -84.4851 -139.455 -37.0614 150.412 GPRESSURE: 12080 97.0462 -60.7665 -131.802 -80.469 184.422 -73.9174 -126.146 -26.903 227.076 PRESSAVG: 12080 17.4017 48.0557 -27.841 51.5979 35.6484 -73.5507 -69.3371 -22.5381 -80.8112 GPRESSAVG: 12080 18.775 60.7179 -27.911 43.0709 36.5916 -71.2798 -69.3758 -22.9718 -82.9049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12080 CPU: 31.9267, 0.002533/step Wall: 31.9267, 0.002533/step, 0.000365878 hours remaining, 199.988281 MB of memory in use. ENERGY: 12080 277.2331 881.2419 1736.1708 38.0294 -267093.7746 32265.3249 80.1378 0.0000 8696.1980 -223119.4389 75.2837 -231815.6368 -223091.0875 75.5209 127.3267 169.5145 536765.3703 -9.2537 -9.1795 PRESSURE: 12120 -70.005 74.29 37.5041 74.041 -97.5483 28.2665 29.5219 40.7851 24.6327 GPRESSURE: 12120 -23.0134 96.7273 61.3319 44.8586 -41.6112 47.4923 24.0932 55.1307 47.0007 PRESSAVG: 12120 -14.9414 -13.9941 -24.0992 6.33864 -1.37049 -56.1179 -35.8347 -18.8687 38.9639 GPRESSAVG: 12120 -15.8782 -12.7213 -23.4036 6.56975 -3.92631 -60.629 -34.4333 -14.0445 42.0424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12120 CPU: 32.029, 0.00255651/step Wall: 32.029, 0.00255651/step, 0.000340868 hours remaining, 199.988281 MB of memory in use. ENERGY: 12120 277.8645 864.1139 1735.0177 40.3515 -266764.9193 31947.6574 73.7588 0.0000 8713.2344 -223112.9210 75.4311 -231826.1554 -223085.4386 75.3178 -47.6402 -5.8746 537117.1599 7.5507 7.4126 PRESSURE: 12160 -147.992 65.3064 -129.002 18.9352 -74.9103 -8.68946 -143.191 5.74124 -119.114 GPRESSURE: 12160 -97.746 52.961 -220.755 48.4515 -38.6532 2.61142 -67.3307 20.6806 -82.9932 PRESSAVG: 12160 -6.29767 52.5471 -65.8433 21.8132 3.45817 2.67411 -78.7658 9.46132 -13.8809 GPRESSAVG: 12160 -7.75026 49.2293 -65.9024 24.2852 4.52918 0.111435 -77.0222 10.4993 -13.6549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12160 CPU: 32.1308, 0.00254595/step Wall: 32.1308, 0.00254595/step, 0.000311171 hours remaining, 199.988281 MB of memory in use. ENERGY: 12160 284.7259 869.1316 1738.0102 38.9237 -266759.5500 31923.9430 72.8505 0.0000 8726.4445 -223105.5205 75.5455 -231831.9651 -223077.7528 75.4162 -114.0057 -73.1308 537206.3121 -5.5735 -5.6253 PRESSURE: 12200 -41.6879 49.9869 -4.82765 -40.1896 -138.956 -83.2247 -32.4831 -50.4874 -112.964 GPRESSURE: 12200 0.70701 36.0461 4.63163 -26.9325 -61.3559 -32.3437 -20.2162 -65.3583 -105.43 PRESSAVG: 12200 19.661 94.4999 -8.95552 24.8889 18.7018 -16.1168 -28.976 8.16731 -39.2888 GPRESSAVG: 12200 21.2148 90.6308 -14.1428 27.1572 16.571 -10.8371 -29.7055 5.28108 -38.7574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12200 CPU: 32.2324, 0.00253971/step Wall: 32.2324, 0.00253971/step, 0.00028219 hours remaining, 199.988281 MB of memory in use. ENERGY: 12200 289.2620 884.3297 1732.2323 38.6313 -266799.8127 31967.9175 70.8848 0.0000 8721.9132 -223094.6418 75.5063 -231816.5550 -223065.6222 75.4359 -97.8693 -55.3598 537260.2145 -0.3087 -0.3239 PRESSURE: 12240 -67.1193 169.273 -45.6689 138.111 -79.6727 -61.6921 -63.6875 -30.2987 124.931 GPRESSURE: 12240 -21.1452 134.592 -7.91582 179.341 -29.8304 -39.7732 -112.325 -63.6586 151.874 PRESSAVG: 12240 9.14935 78.3986 -71.0467 12.9791 -45.7637 -84.36 -93.7565 -52.9063 40.1668 GPRESSAVG: 12240 8.60592 83.6885 -66.7609 5.66693 -44.928 -88.623 -97.3447 -53.8782 39.4385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12240 CPU: 32.3337, 0.00253309/step Wall: 32.3337, 0.00253309/step, 0.000253309 hours remaining, 199.988281 MB of memory in use. ENERGY: 12240 275.1243 887.6928 1733.2614 40.2837 -266843.6347 32081.5834 71.6647 0.0000 8697.8740 -223056.1505 75.2982 -231754.0245 -223028.8950 75.4601 -7.2870 33.6327 537010.2938 1.1842 1.0388 LDB: ============= START OF LOAD BALANCING ============== 35.9936 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 35.9937 LDB: =============== DONE WITH MIGRATION ================ 35.9952 PRESSURE: 12280 -44.1484 -57.2032 -117.425 -17.2548 -147.113 -116.203 -117.886 -90.1664 -16.9712 GPRESSURE: 12280 -8.83605 -89.6596 -73.2676 46.4402 -85.323 -94.2316 -107.07 -44.104 12.7111 PRESSAVG: 12280 -33.6771 39.4343 -42.6347 37.8538 9.06796 -96.9433 -49.4095 -65.709 43.8476 GPRESSAVG: 12280 -35.3486 35.2855 -42.0365 43.853 11.0284 -96.9986 -46.4133 -64.7825 44.0298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12280 CPU: 32.4374, 0.00259142/step Wall: 32.4374, 0.00259142/step, 0.000230348 hours remaining, 200.468750 MB of memory in use. ENERGY: 12280 301.5290 910.0087 1733.6665 39.7808 -267004.8684 32184.4884 77.0664 0.0000 8733.7361 -223024.5925 75.6086 -231758.3286 -223000.1542 75.7319 -69.4108 -27.1493 537374.8355 6.4128 6.5699 PRESSURE: 12320 -168.558 35.4373 -82.4385 106.427 -81.7337 -84.7268 -96.7699 -88.2069 -202.307 GPRESSURE: 12320 -133.085 9.9671 -150.648 107.589 -28.6479 -69.1767 -38.9596 -85.8837 -165.253 PRESSAVG: 12320 -25.2131 -57.4443 -79.9492 11.6848 -40.8667 -67.0808 -90.7066 -53.9215 62.9851 GPRESSAVG: 12320 -23.2139 -52.6076 -80.9614 5.32064 -42.0893 -67.0728 -91.9407 -53.2691 62.2248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12320 CPU: 32.5391, 0.00254272/step Wall: 32.5391, 0.00254272/step, 0.000197767 hours remaining, 200.726562 MB of memory in use. ENERGY: 12320 278.0794 895.9727 1726.7441 39.8653 -266739.0806 31959.6574 74.4684 0.0000 8759.8673 -223004.4260 75.8348 -231764.2933 -222976.4680 75.9828 -150.8661 -108.9951 537962.9246 -1.0316 -1.0261 PRESSURE: 12360 8.78517 -7.45841 -21.3673 59.0086 -79.079 -56.1571 8.60639 -75.8283 7.89146 GPRESSURE: 12360 37.034 6.37454 -13.6371 43.4702 -27.6743 -76.3505 69.8946 -31.7708 48.3136 PRESSAVG: 12360 72.6672 -11.938 -49.6623 54.4263 -86.1804 -23.4571 -38.3034 -35.3148 2.23608 GPRESSAVG: 12360 71.1601 -12.5427 -53.6187 56.7162 -85.5992 -22.7032 -32.2487 -31.9549 2.74663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12360 CPU: 32.6406, 0.0025382/step Wall: 32.6406, 0.0025382/step, 0.000169213 hours remaining, 200.726562 MB of memory in use. ENERGY: 12360 286.8697 878.9113 1735.4794 39.6110 -267015.5267 32219.6220 74.6405 0.0000 8773.8020 -223006.5909 75.9555 -231780.3928 -222978.8937 75.9707 -20.8008 19.2244 537455.2861 -3.7590 -3.8975 LDB: ============= START OF LOAD BALANCING ============== 36.2496 LDB: Largest compute 5788 load 0.018440 is 15.6% of average load 0.117886 LDB: Average compute 0.001351 is 1.1% of average load 0.117886 LDB: TIME 36.2532 LOAD: AVG 0.117886 MAX 0.164704 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.727 MB LDB: TIME 36.2535 LOAD: AVG 0.117886 MAX 0.164704 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.801 MB LDB: TIME 36.2536 LOAD: AVG 0.117886 MAX 0.164704 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 36.2553 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36.2597 PRESSURE: 12400 -9.43957 3.69119 -156.297 48.891 -256.729 -20.0834 -113.219 -33.3583 -199.425 GPRESSURE: 12400 35.5684 -3.36267 -187.577 24.8702 -211.107 -65.0545 -106.998 -10.8459 -160.242 PRESSAVG: 12400 -36.3464 -10.5209 -111.791 43.6749 -4.62072 -8.70056 -74.784 -26.9762 25.1852 GPRESSAVG: 12400 -38.2274 -16.4977 -110.785 48.1727 -5.55558 -10.5048 -80.0007 -33.1329 28.2012 TIMING: 12400 CPU: 32.7529, 0.00280858/step Wall: 32.7529, 0.00280858/step, 0.000156032 hours remaining, 199.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12400 272.7308 904.9091 1733.9563 40.4930 -266748.4070 31936.3133 76.2423 0.0000 8784.0107 -222999.7515 76.0439 -231783.7622 -222972.3309 76.0360 -155.1976 -111.9269 537526.5853 -5.2607 -5.1939 PRESSURE: 12440 -32.2502 46.5664 78.1097 2.24715 40.2356 -17.6769 94.3765 -49.7043 50.1116 GPRESSURE: 12440 -3.12975 68.2128 83.5273 33.1153 111.721 19.3045 98.9654 -46.1848 77.5527 PRESSAVG: 12440 56.3416 39.7904 -16.0575 40.4057 -74.2852 -12.4391 9.25631 -37.3246 0.859939 GPRESSAVG: 12440 59.852 38.6417 -12.3725 41.387 -75.3019 -12.3195 8.17732 -34.1404 -1.92607 TIMING: 12440 CPU: 32.8549, 0.00255017/step Wall: 32.8549, 0.00255017/step, 0.000113341 hours remaining, 199.421875 MB of memory in use. ENERGY: 12440 291.2351 876.9346 1729.7827 44.9262 -266904.4996 32132.8149 74.3359 0.0000 8785.2728 -222969.1973 76.0548 -231754.4700 -222940.4433 75.9902 19.3657 62.0481 537342.2718 -5.6946 -5.7920 PRESSURE: 12480 154.822 53.6008 -71.3502 -34.6898 104.198 -25.9388 -55.8384 -44.6056 5.43942 GPRESSURE: 12480 198.735 68.4947 -97.6545 -34.739 136.878 6.31951 -70.674 -10.3876 49.4343 PRESSAVG: 12480 -35.8067 61.5727 -42.698 -14.1269 35.7875 28.5877 -27.6359 3.82408 -29.7454 GPRESSAVG: 12480 -38.6292 67.4692 -47.0013 -17.3621 37.8847 29.143 -25.7248 3.40181 -29.4223 TIMING: 12480 CPU: 32.957, 0.00255212/step Wall: 32.957, 0.00255212/step, 8.50708e-05 hours remaining, 199.421875 MB of memory in use. ENERGY: 12480 281.1484 902.3572 1736.6145 41.1426 -266979.5636 32177.8652 72.4561 0.0000 8787.7664 -222980.2134 76.0764 -231767.9797 -222952.5949 76.2641 88.1530 128.3490 537065.1552 -9.9216 -10.0556 PRESSURE: 12520 111.654 40.4713 59.3691 -59.7814 40.5673 -43.7906 53.3921 -46.7567 -17.2183 GPRESSURE: 12520 127.705 86.8186 13.8265 -77.3756 117.811 -64.1864 57.9625 -51.4211 16.4301 PRESSAVG: 12520 61.1736 92.4403 -3.07706 -2.28063 5.92316 -17.3624 5.0594 -25.2067 -50.2902 GPRESSAVG: 12520 59.1849 92.6414 3.95833 -3.6304 4.39713 -15.0503 -1.24659 -24.98 -45.981 TIMING: 12520 CPU: 33.0591, 0.00255076/step Wall: 33.0591, 0.00255076/step, 5.66836e-05 hours remaining, 199.601562 MB of memory in use. ENERGY: 12520 278.9070 905.9751 1728.5674 42.3903 -266940.7270 32167.2105 76.7616 0.0000 8767.9321 -222972.9829 75.9047 -231740.9151 -222944.4186 76.1322 45.0010 87.3152 536515.0175 5.6022 5.8670 PRESSURE: 12560 14.9226 -34.7119 13.6481 -137.526 -70.087 -47.2393 5.04402 -53.5652 0.0772905 GPRESSURE: 12560 40.7585 -64.2254 1.53725 -84.9634 -27.499 -47.8146 35.8835 30.0116 47.7547 PRESSAVG: 12560 -5.2547 35.5231 -40.1503 -66.4125 -30.3347 -16.5592 -56.4549 -17.821 18.9056 GPRESSAVG: 12560 -2.54009 34.7873 -42.1748 -62.9767 -29.7249 -12.8573 -47.8417 -24.7677 15.3854 TIMING: 12560 CPU: 33.1604, 0.00253456/step Wall: 33.1604, 0.00253456/step, 2.81618e-05 hours remaining, 199.601562 MB of memory in use. ENERGY: 12560 281.2960 903.8126 1731.4089 38.5570 -266815.8823 32029.5269 78.4734 0.0000 8805.6983 -222947.1092 76.2316 -231752.8075 -222918.5081 75.9047 -18.3624 20.3380 536786.7492 -5.5613 -5.6265 PRESSURE: 12600 -96.4063 -35.42 -58.0479 -80.6157 -120.564 -0.565944 -17.2203 -11.8751 -53.1545 GPRESSURE: 12600 -82.855 -16.0726 -74.4799 -128.72 -41.0186 18.7787 -46.0595 3.81529 -18.3231 PRESSAVG: 12600 5.04066 11.9888 -31.8058 -58.7786 2.4133 -37.462 -4.41079 -48.9503 7.99498 GPRESSAVG: 12600 4.73416 13.4381 -34.1556 -60.9123 3.73264 -43.0879 -7.66747 -40.1596 6.9004 TIMING: 12600 CPU: 33.2616, 0.00252872/step Wall: 33.2616, 0.00252873/step, 0 hours remaining, 199.800781 MB of memory in use. ENERGY: 12600 279.7310 894.8522 1750.7775 37.9985 -266873.0332 32050.7490 79.1438 0.0000 8818.6314 -222961.1498 76.3436 -231779.7812 -222933.1737 76.2166 -90.0415 -47.3989 537003.8367 5.1496 5.1224 TCL: Setting parameter langevintemp to 80 TCL: Setting parameter langevinpistontemp to 80 TCL: Running for 600 steps PRESSURE: 12600 -93.9784 -35.3642 -57.742 -80.5596 -118.492 -1.59589 -16.9144 -12.9047 -51.2301 GPRESSURE: 12600 -82.9668 -16.0193 -74.3928 -128.667 -40.9203 18.7369 -45.9723 3.77375 -18.2981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 12600 279.7310 894.8522 1750.7775 37.9985 -266873.0330 32050.7490 79.1438 0.0000 8818.3646 -222961.4165 76.3413 -231779.7811 -222933.4305 76.3413 -87.9001 -47.3950 537003.8367 -87.9001 -47.3950 PRESSURE: 12640 -118.145 24.5054 -73.432 -7.75863 -53.4069 -18.0124 -1.47093 -29.8228 6.26519 GPRESSURE: 12640 -95.1253 24.6247 -75.5297 -34.4631 -24.4799 -12.2134 -50.5866 -26.6421 74.8993 PRESSAVG: 12640 -45.667 -12.4439 -88.1263 -50.6216 17.993 7.65913 -34.2794 -7.0595 34.9828 GPRESSAVG: 12640 -47.1698 -10.5431 -87.9756 -47.765 18.6752 6.71552 -38.2528 -8.46391 36.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12640 CPU: 33.3684, 0.00252476/step Wall: 33.3684, 0.00252476/step, 0.000392741 hours remaining, 199.800781 MB of memory in use. ENERGY: 12640 281.3242 871.7196 1723.6327 40.4272 -266885.3998 32094.4222 75.0544 0.0000 8860.5363 -222938.2832 76.7063 -231798.8195 -222909.3590 76.3825 -55.0954 -14.9020 536951.1049 2.4363 2.5128 PRESSURE: 12680 -114.678 -0.630382 -164.295 -34.0195 67.5921 -1.90994 -126.812 -2.10524 -1.19204 GPRESSURE: 12680 -93.49 23.7048 -117.065 -55.0408 123.974 -23.6946 -141.795 21.9327 42.4816 PRESSAVG: 12680 -82.906 16.2529 -21.9198 -13.6261 63.3776 -11.7959 40.2416 -11.2904 36.7597 GPRESSAVG: 12680 -82.0655 12.8593 -19.5971 -14.0182 59.7953 -11.6202 40.5433 -9.43683 39.9808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12680 CPU: 33.4697, 0.00253311/step Wall: 33.4697, 0.00253311/step, 0.000365893 hours remaining, 199.800781 MB of memory in use. ENERGY: 12680 271.8025 896.6350 1736.7451 43.9424 -266898.7734 32098.1007 71.2954 0.0000 8863.4704 -222916.7819 76.7317 -231780.2522 -222889.9241 76.5686 -16.0926 24.3219 536988.7124 5.7438 5.9035 PRESSURE: 12720 -73.4983 50.407 -53.9009 40.3172 28.4748 -5.84513 -41.3771 32.9102 -57.8019 GPRESSURE: 12720 -45.0565 36.9788 -64.4275 13.0374 70.8832 -5.23503 -7.113 23.2919 1.08177 PRESSAVG: 12720 -63.7445 -25.9222 -108.748 -46.7764 22.7862 -30.299 -83.2846 -19.5663 81.8474 GPRESSAVG: 12720 -61.421 -25.8998 -109.677 -49.6139 23.5455 -30.4082 -82.4007 -24.4413 78.3041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12720 CPU: 33.5713, 0.00254001/step Wall: 33.5713, 0.00254001/step, 0.000338668 hours remaining, 199.800781 MB of memory in use. ENERGY: 12720 275.7889 899.1302 1732.2695 39.7534 -266799.4800 32055.5647 69.1203 0.0000 8820.6596 -222907.1934 76.3611 -231727.8530 -222879.4022 76.5654 -34.2751 8.9695 537217.3977 13.6297 13.4762 PRESSURE: 12760 -72.2207 -9.53678 -55.1052 -50.5552 -58.7575 -90.9503 -28.7111 -48.0432 90.5277 GPRESSURE: 12760 -8.75596 -10.3326 -49.908 -19.5174 -18.2598 -68.2656 -56.8555 -38.9352 111.594 PRESSAVG: 12760 -45.9016 11.7097 -70.726 -19.3007 72.7926 -51.0936 -57.5181 -6.58401 -26.4951 GPRESSAVG: 12760 -48.4037 14.6129 -75.8885 -21.1965 74.8193 -47.4091 -52.0506 -6.43066 -26.1322 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12760 CPU: 33.6731, 0.0025452/step Wall: 33.6731, 0.0025452/step, 0.000311081 hours remaining, 199.800781 MB of memory in use. ENERGY: 12760 279.8877 896.1186 1731.4177 44.5464 -266887.2064 32099.9012 74.4681 0.0000 8880.1787 -222880.6880 76.8764 -231760.8668 -222852.6872 76.5306 -13.4835 28.1928 536923.4164 0.1320 0.0945 PRESSURE: 12800 -52.7608 49.829 -63.7301 3.252 21.5838 -24.6955 -69.8752 25.6074 -108.736 GPRESSURE: 12800 7.28252 62.35 -17.4805 33.1787 51.2663 -20.4882 -89.9714 43.8451 -75.8806 PRESSAVG: 12800 0.838384 16.2856 -46.7263 -29.3528 -23.4252 -67.4693 -31.0844 -23.0608 8.18227 GPRESSAVG: 12800 4.22025 12.7285 -41.6762 -27.1388 -27.3987 -72.3495 -34.6596 -20.0809 8.165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12800 CPU: 33.7747, 0.00254028/step Wall: 33.7747, 0.00254028/step, 0.000282254 hours remaining, 199.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12800 275.8343 886.2582 1741.5105 40.4462 -266786.3963 32038.6066 78.3376 0.0000 8866.9552 -222858.4477 76.7619 -231725.4029 -222831.1712 76.9667 -46.6378 -5.7773 537118.3175 -4.8015 -5.0045 PRESSURE: 12840 -66.0425 -22.8243 -146.418 -62.0547 13.3443 -33.255 -180.386 3.34306 63.2439 GPRESSURE: 12840 -42.7861 -50.3885 -170.43 18.6923 57.4522 -14.2597 -174.78 17.0169 121.085 PRESSAVG: 12840 4.13864 60.0875 -57.7062 13.4034 31.7988 -13.8722 -83.3654 32.6414 6.26185 GPRESSAVG: 12840 3.51221 65.4499 -57.4033 15.1288 31.4786 -17.1098 -85.1602 35.3558 7.86821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12840 CPU: 33.8758, 0.00252804/step Wall: 33.8758, 0.00252804/step, 0.000252804 hours remaining, 199.800781 MB of memory in use. ENERGY: 12840 274.9747 884.0640 1738.7176 39.1269 -266753.2630 32040.5969 78.0933 0.0000 8847.6184 -222850.0711 76.5945 -231697.6895 -222824.1104 76.8291 3.5152 45.2504 537141.5266 14.0664 14.2863 PRESSURE: 12880 -79.3059 -6.56733 -45.9618 -8.50011 42.1858 68.0597 -97.409 84.8876 -101.793 GPRESSURE: 12880 -63.547 -15.4519 -43.8684 1.66125 90.8402 71.7187 -106.145 78.2311 -46.9914 PRESSAVG: 12880 -52.4618 16.1501 -108.997 -2.2631 10.3553 -32.5207 -152.01 -4.12236 49.8708 GPRESSAVG: 12880 -55.818 9.69441 -113.641 -0.405865 13.8869 -22.7039 -150.17 -8.77255 49.2408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12880 CPU: 33.9777, 0.00254674/step Wall: 33.9777, 0.00254674/step, 0.000226377 hours remaining, 199.800781 MB of memory in use. ENERGY: 12880 277.6324 911.3493 1739.8936 39.2813 -266692.5990 31938.0086 72.4333 0.0000 8888.5209 -222825.4796 76.9486 -231714.0005 -222797.5336 76.7257 -46.3042 -6.5660 537177.1028 2.5881 2.4366 PRESSURE: 12920 -17.8982 48.5442 -76.7835 51.247 -3.46516 18.3059 -80.7467 -12.7139 -125.677 GPRESSURE: 12920 54.7062 20.2293 -34.7632 41.5676 23.0309 -0.874324 -106.467 -15.837 -100.277 PRESSAVG: 12920 -70.0049 21.3614 -19.7454 21.1012 75.9935 16.2102 -50.284 4.93941 -1.27151 GPRESSAVG: 12920 -65.8857 28.0335 -17.5008 13.4406 72.7841 16.9991 -48.2869 4.2177 -2.61266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12920 CPU: 34.0791, 0.00253562/step Wall: 34.0791, 0.00253562/step, 0.000197215 hours remaining, 199.800781 MB of memory in use. ENERGY: 12920 275.0862 912.2913 1735.1677 39.7382 -266784.0096 31982.3316 73.9812 0.0000 8929.5630 -222835.8503 77.3039 -231765.4133 -222807.6530 76.9155 -49.0135 -7.5133 536955.4934 1.5724 1.4286 PRESSURE: 12960 -53.9724 34.1438 37.8795 45.4347 121.432 -0.758783 21.6669 -42.0779 -104.538 GPRESSURE: 12960 -37.0949 48.9991 10.3223 30.845 193.845 -13.9822 41.2575 -0.915759 -77.0251 PRESSAVG: 12960 -33.302 11.7796 -21.775 26.7312 47.1079 0.506354 -27.3538 -42.3181 -9.70892 GPRESSAVG: 12960 -34.4408 5.87977 -19.9222 31.9997 46.7673 -3.59373 -27.972 -45.2158 -8.39028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12960 CPU: 34.1805, 0.00253532/step Wall: 34.1805, 0.00253532/step, 0.000169021 hours remaining, 199.800781 MB of memory in use. ENERGY: 12960 281.8460 899.7466 1735.5681 43.8982 -266793.7625 32064.2075 74.6231 0.0000 8854.0119 -222839.8611 76.6499 -231693.8730 -222812.3054 77.0975 -12.3595 26.5749 537064.8011 1.3657 1.3121 PRESSURE: 13000 -124.612 -5.68679 -34.2274 -11.6339 -6.67783 -78.6724 -78.7393 -80.5413 -16.786 GPRESSURE: 13000 -75.2585 8.86434 -38.3092 -21.3332 48.4401 -96.8556 -63.3413 -64.94 1.86571 PRESSAVG: 13000 -63.1994 20.9758 -77.4987 20.7652 79.9219 0.139856 -108.581 -23.7691 -26.2116 GPRESSAVG: 13000 -66.1641 23.1283 -74.9803 14.1679 83.3612 -0.56628 -109.755 -24.5948 -25.8868 TIMING: 13000 CPU: 34.284, 0.00258641/step Wall: 34.284, 0.00258641/step, 0.000143689 hours remaining, 199.800781 MB of memory in use. ENERGY: 13000 286.9743 894.7378 1743.8272 42.5998 -266763.4633 32010.6252 74.6457 0.0000 8894.2187 -222815.8346 76.9979 -231710.0533 -222785.5595 76.8221 -49.3588 -8.3176 536899.5305 -3.1630 -2.8966 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 -59.0834 42.9974 -52.7971 28.6884 -141.442 8.8611 -89.3481 12.3389 -46.368 GPRESSURE: 13040 -31.3538 59.6113 -68.9338 63.6508 -77.1406 -18.4785 -102.179 64.7439 -16.0269 PRESSAVG: 13040 -39.5276 4.97626 -50.1925 -9.66895 15.2689 -13.0833 -99.7711 -11.6816 23.548 GPRESSAVG: 13040 -39.7507 7.63165 -52.8682 -1.93679 17.3553 -8.70514 -102.428 -7.58253 21.8552 TIMING: 13040 CPU: 34.4155, 0.00328775/step Wall: 34.4155, 0.00328775/step, 0.000146122 hours remaining, 199.925781 MB of memory in use. ENERGY: 13040 287.5842 913.9440 1741.5201 42.6527 -266754.7412 31988.1135 73.4250 0.0000 8903.7556 -222803.7462 77.0805 -231707.5018 -222775.8923 77.1876 -82.2978 -41.5071 536996.1619 -0.2369 -0.1801 PRESSURE: 13080 -80.6705 53.6583 -17.4323 31.067 113.806 -4.19097 24.4137 -1.11498 -10.4674 GPRESSURE: 13080 -58.4523 17.4967 -30.0381 74.6053 131.913 -24.2294 43.346 45.5364 75.9547 PRESSAVG: 13080 -9.52641 28.6034 -12.7627 12.537 -2.4016 -22.2903 -10.1532 -12.3091 9.71057 GPRESSAVG: 13080 -7.52891 24.8788 -15.624 10.3903 -4.28704 -20.8693 -6.31214 -6.77793 10.4089 TIMING: 13080 CPU: 34.5168, 0.00253179/step Wall: 34.5168, 0.00253179/step, 8.43931e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 13080 272.5940 895.4120 1737.4166 40.9158 -266817.6392 32050.1894 72.2189 0.0000 8944.3041 -222804.5883 77.4315 -231748.8924 -222776.2848 77.2278 7.5560 49.8053 536735.6594 -0.7391 -0.4690 PRESSURE: 13120 73.1377 -10.7999 -81.8881 -45.7711 62.5959 -72.8951 -9.10736 -85.6275 -8.36601 GPRESSURE: 13120 99.8503 -0.894744 -85.1428 -41.2191 109.674 -19.7005 -27.5658 -159.295 39.3972 PRESSAVG: 13120 17.6626 -28.149 -39.6845 -50.2951 27.6343 -33.7881 28.3831 -46.8822 -22.5058 GPRESSAVG: 13120 15.1366 -28.3041 -35.0139 -50.1894 27.7561 -41.526 27.8651 -49.9951 -20.2004 TIMING: 13120 CPU: 34.6181, 0.00253218/step Wall: 34.6181, 0.00253218/step, 5.62706e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 13120 273.4044 896.8294 1726.5537 37.3041 -266831.4931 32102.2348 73.9076 0.0000 8916.9082 -222804.3509 77.1944 -231721.2591 -222777.6301 77.0034 42.4558 82.9737 536593.5515 7.5971 7.5641 PRESSURE: 13160 -37.1619 38.9579 -26.6791 -9.56136 -37.5563 -54.1104 15.9358 -66.4891 100.918 GPRESSURE: 13160 -13.0099 88.8111 34.9551 -34.2606 -5.47032 -70.7867 23.6618 -22.726 165.752 PRESSAVG: 13160 28.6437 48.8909 -49.9001 0.190555 -13.6402 -27.3489 1.21977 -37.5694 -22.7987 GPRESSAVG: 13160 30.2963 50.7201 -54.6719 2.34041 -14.1527 -25.6272 2.68427 -40.4651 -24.1422 TIMING: 13160 CPU: 34.72, 0.00254972/step Wall: 34.72, 0.00254972/step, 2.83302e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 13160 281.6677 895.6505 1741.6095 36.7159 -266790.6610 32042.2396 72.4397 0.0000 8922.9344 -222797.4037 77.2465 -231720.3381 -222769.3803 77.1000 8.7334 49.0905 536756.2358 -2.5984 -2.6662 PRESSURE: 13200 19.2649 -63.8381 -86.9781 -111.951 -74.0638 -57.7558 -105.668 -57.4318 -264.094 GPRESSURE: 13200 69.8959 -66.7525 -82.568 -90.3708 -43.9607 -107.005 -104.185 21.877 -226.291 PRESSAVG: 13200 48.6912 -19.0685 -5.22341 -73.9888 15.9015 -59.7075 8.0588 -65.9222 -93.5347 GPRESSAVG: 13200 49.5031 -20.382 -2.97324 -75.4023 13.5869 -55.6992 4.57775 -63.7115 -92.8256 TIMING: 13200 CPU: 34.8211, 0.00252759/step Wall: 34.8211, 0.00252759/step, 0 hours remaining, 199.925781 MB of memory 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 291.3115 901.0862 1737.7494 34.8674 -266721.9380 31919.0676 73.7176 0.0000 8979.0733 -222785.0650 77.7325 -231764.1383 -222757.0306 77.3516 -106.2977 -66.7852 537007.9204 -9.6474 -9.9119 TCL: Setting parameter langevintemp to 81 TCL: Setting parameter langevinpistontemp to 81 TCL: Running for 600 steps PRESSURE: 13200 19.7189 -63.4954 -86.6029 -111.608 -74.9939 -57.7719 -105.292 -57.4477 -263.682 GPRESSURE: 13200 69.8598 -66.7996 -82.6382 -90.4176 -43.9922 -107.201 -104.255 21.6812 -226.47 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: 13200 291.3115 901.0862 1737.7494 34.8674 -266721.9392 31919.0677 73.7176 0.0000 8978.7987 -222785.3407 77.7302 -231764.1395 -222756.6811 77.7302 -106.3189 -66.8674 537007.9204 -106.3189 -66.8674 PRESSURE: 13240 -153.183 42.9115 0.894171 26.2304 -120.773 -135.531 -28.2539 -138.731 -226.213 GPRESSURE: 13240 -104.858 63.9174 8.11308 26.9282 -87.511 -184.407 -7.05682 -93.4276 -184.295 PRESSAVG: 13240 65.5448 48.7951 -69.4269 14.6589 17.1062 -63.1412 -107.951 -60.2372 -18.1608 GPRESSAVG: 13240 66.1916 48.6851 -71.4725 14.3912 15.8438 -64.3517 -102.908 -63.6867 -17.4247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13240 CPU: 34.9287, 0.00254152/step Wall: 34.9287, 0.00254152/step, 0.000395347 hours remaining, 199.925781 MB of memory in use. ENERGY: 13240 270.7104 892.9882 1744.7610 43.9370 -266517.5973 31788.0880 75.5006 0.0000 8951.6482 -222749.9639 77.4951 -231701.6121 -222722.0081 77.4761 -166.7229 -125.5545 537416.1898 21.4967 21.5369 PRESSURE: 13280 -162.344 -35.0042 -2.34 -1.15451 73.4572 -56.1022 -2.84031 -53.5356 -160.477 GPRESSURE: 13280 -136.967 10.9516 -21.9826 15.4329 151.369 -43.3668 -28.7788 -55.8039 -140.165 PRESSAVG: 13280 -41.9406 19.7913 -14.8562 35.775 30.3295 -43.0637 -28.5548 -43.815 -7.14402 GPRESSAVG: 13280 -41.0039 19.9073 -13.4016 36.3821 32.5407 -41.7112 -30.9786 -43.5457 -10.6497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13280 CPU: 35.0299, 0.00252871/step Wall: 35.0299, 0.00252871/step, 0.000365258 hours remaining, 199.925781 MB of memory in use. ENERGY: 13280 280.1506 898.0902 1742.5245 41.0075 -266758.1249 31961.1995 76.0011 0.0000 9020.5829 -222738.5686 78.0919 -231759.1515 -222708.7517 77.5494 -83.1214 -41.9214 537176.2963 -6.2517 -6.3710 PRESSURE: 13320 -210.355 4.71418 -3.51894 66.9798 -59.0409 18.6653 1.52478 14.8838 -40.3668 GPRESSURE: 13320 -149.157 -8.92276 41.3966 78.9961 -15.9387 39.1527 -68.5377 7.17549 -20.4502 PRESSAVG: 13320 -70.7972 60.9742 1.43156 109.793 95.3154 -36.9268 7.14011 -38.4753 -21.8166 GPRESSAVG: 13320 -70.773 65.961 4.14235 103.74 97.4933 -39.8034 2.84972 -36.1259 -23.8584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13320 CPU: 35.1314, 0.00253774/step Wall: 35.1314, 0.00253774/step, 0.000338365 hours remaining, 199.925781 MB of memory in use. ENERGY: 13320 267.1972 904.6267 1730.2744 38.5858 -266607.4860 31903.5231 72.6523 0.0000 8972.2679 -222718.3586 77.6736 -231690.6265 -222688.2611 77.5814 -103.2543 -61.8487 537066.3810 0.9006 0.9540 PRESSURE: 13360 -59.5808 -17.5977 36.9694 23.0895 -8.76475 -69.4956 75.5426 -59.3042 -60.7174 GPRESSURE: 13360 6.33895 -26.4465 63.3021 20.2803 11.9857 0.323078 59.6877 -82.5047 -31.0071 PRESSAVG: 13360 -19.755 -27.4791 -46.1103 21.1791 70.0279 -23.1788 -23.7554 -19.4346 -19.2327 GPRESSAVG: 13360 -19.147 -31.7174 -52.4587 27.1528 68.5246 -19.2223 -20.1409 -19.1099 -18.8344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13360 CPU: 35.2332, 0.00254427/step Wall: 35.2332, 0.00254426/step, 0.000310966 hours remaining, 199.925781 MB of memory in use. ENERGY: 13360 284.3583 914.0140 1736.9884 44.0874 -266788.1306 32057.1533 72.3911 0.0000 8972.2987 -222706.8395 77.6739 -231679.1382 -222678.8553 77.4602 -43.0210 -4.2275 537052.8068 10.3467 10.1811 PRESSURE: 13400 -6.62792 -173.299 -145.877 -120.728 73.6103 67.8749 -90.299 80.8461 20.5591 GPRESSURE: 13400 36.6716 -165.693 -173.521 -143.676 111.042 85.5441 -70.8149 22.0523 62.0014 PRESSAVG: 13400 -52.5976 -26.3928 -44.3551 27.6357 17.9334 5.95998 -4.59483 16.0636 61.6895 GPRESSAVG: 13400 -53.4458 -28.2704 -41.6637 29.5122 17.0472 2.73635 -7.07931 16.2748 63.9813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13400 CPU: 35.3351, 0.00254844/step Wall: 35.3351, 0.00254844/step, 0.000283161 hours remaining, 199.925781 MB of memory in use. ENERGY: 13400 291.8570 877.4893 1738.3505 43.9906 -266831.3383 32117.4196 68.0003 0.0000 8992.5905 -222701.6406 77.8495 -231694.2311 -222673.6200 77.5991 29.1805 69.9050 536916.2038 9.0084 9.1942 PRESSURE: 13440 46.4962 39.3497 -65.9374 67.905 225.419 -40.788 24.9021 -4.96369 122.911 GPRESSURE: 13440 100.002 60.3127 -38.5494 66.1655 266.43 5.71974 13.2542 -75.255 146.301 PRESSAVG: 13440 -60.9957 -61.1932 -54.6966 -22.4012 32.1227 -43.7648 29.7355 -19.9991 -11.0474 GPRESSAVG: 13440 -60.1916 -61.6609 -56.9576 -25.4265 31.3729 -44.3667 33.8988 -21.008 -11.1042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13440 CPU: 35.4366, 0.0025371/step Wall: 35.4366, 0.0025371/step, 0.00025371 hours remaining, 199.925781 MB of memory in use. ENERGY: 13440 269.4483 901.0264 1737.1122 40.2625 -267005.5207 32303.8190 73.1637 0.0000 8984.9525 -222695.7361 77.7834 -231680.6885 -222667.5162 77.6525 131.6086 170.9113 536803.5369 -13.3068 -13.3076 PRESSURE: 13480 -95.7559 -16.8687 -14.8491 -13.5736 202.192 -67.8232 25.7014 -30.5757 156.087 GPRESSURE: 13480 -28.819 -19.8284 4.15056 -12.9012 208.266 -65.3864 59.7798 -43.9815 204.468 PRESSAVG: 13480 -53.6753 23.5051 -45.2837 39.4064 44.2822 -43.6192 26.253 -6.4219 42.5922 GPRESSAVG: 13480 -53.0281 18.6016 -43.1038 43.3801 43.563 -42.9365 25.275 -6.3764 42.7348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13480 CPU: 35.5384, 0.00254599/step Wall: 35.5384, 0.00254599/step, 0.00022631 hours remaining, 199.925781 MB of memory in use. ENERGY: 13480 283.0273 907.7866 1744.2273 42.6887 -267010.4659 32281.6300 76.4215 0.0000 8999.1732 -222675.5113 77.9065 -231674.6845 -222647.0221 77.9355 87.5077 127.9718 536833.0145 11.0664 11.0899 PRESSURE: 13520 3.51094 83.054 -16.6503 92.6628 130.075 -20.6108 -14.6294 -5.238 177.989 GPRESSURE: 13520 24.8607 71.0362 -32.5416 127.99 181.644 -36.2739 30.4305 10.9466 225.133 PRESSAVG: 13520 -40.0521 65.7187 11.5155 69.4815 -14.077 -31.2083 26.3586 -1.75825 27.6781 GPRESSAVG: 13520 -40.1181 70.0315 12.7215 63.6766 -13.6486 -33.7644 26.0415 2.46797 27.4471 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13520 CPU: 35.6397, 0.00253262/step Wall: 35.6397, 0.00253262/step, 0.000196982 hours remaining, 199.925781 MB of memory in use. ENERGY: 13520 290.5085 896.2416 1732.2022 39.4412 -266971.0635 32247.0234 75.7235 0.0000 9018.2228 -222671.7003 78.0714 -231689.9231 -222642.6143 77.9452 103.8583 143.8791 536648.4391 -8.8170 -8.7732 PRESSURE: 13560 -225.735 2.74964 0.597287 9.06966 -51.9962 23.2443 -5.51893 22.2991 6.61902 GPRESSURE: 13560 -172.016 -2.69067 -36.4719 -19.2083 11.1445 7.23802 4.42152 17.7021 26.7982 PRESSAVG: 13560 -56.7965 -0.522848 -60.7695 10.3731 72.103 -31.1649 -60.7632 -24.4412 -16.5982 GPRESSAVG: 13560 -57.3504 -1.75483 -62.9653 11.8859 74.1904 -28.2831 -59.9922 -27.4171 -17.5425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13560 CPU: 35.7413, 0.0025384/step Wall: 35.7413, 0.0025384/step, 0.000169226 hours remaining, 199.925781 MB of memory in use. ENERGY: 13560 290.5162 880.4968 1730.5032 39.3049 -266701.5071 32028.6759 74.4000 0.0000 9010.9379 -222646.6722 78.0084 -231657.6101 -222619.6329 77.8979 -90.3708 -44.6911 537234.5588 -0.4306 -0.2342 PRESSURE: 13600 -2.73314 -8.33739 -95.1751 -0.594583 63.5037 18.8588 -76.4213 14.404 -75.2549 GPRESSURE: 13600 1.03445 -17.29 -54.4364 14.8138 108.584 34.51 -89.874 17.9346 0.0274617 PRESSAVG: 13600 -82.0218 24.6238 -33.2397 27.4047 7.00898 8.19062 -33.4077 7.90457 69.3139 GPRESSAVG: 13600 -82.6273 27.4162 -30.2388 25.9147 7.28982 11.7828 -32.5327 5.78469 68.8758 TIMING: 13600 CPU: 35.8429, 0.00254036/step Wall: 35.8429, 0.00254036/step, 0.000141131 hours remaining, 199.925781 MB of memory 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 290.1656 915.9029 1730.1768 40.0806 -266820.2261 32125.8001 70.0866 0.0000 9020.2577 -222627.7559 78.0891 -231648.0136 -222599.2487 77.9668 -4.8281 36.5485 536766.6514 -1.8996 -2.1539 PRESSURE: 13640 -146.534 -3.95747 -88.2314 -16.5006 47.8364 -83.5775 -65.7547 -94.2043 -10.3726 GPRESSURE: 13640 -99.1437 0.572911 -89.781 -25.2282 82.6953 -68.208 -33.5387 -103.843 34.7703 PRESSAVG: 13640 -61.2305 -1.41543 -16.1757 -6.98351 74.7664 -42.4971 5.03123 -52.4276 -14.0927 GPRESSAVG: 13640 -60.5113 -4.62037 -18.5921 -7.80378 75.9938 -47.0939 4.45565 -50.2355 -15.2 TIMING: 13640 CPU: 35.9446, 0.00254381/step Wall: 35.9446, 0.00254381/step, 0.000113058 hours remaining, 199.925781 MB of memory in use. ENERGY: 13640 283.1117 899.7732 1733.8963 43.4334 -266668.6844 31947.8740 73.7892 0.0000 9045.1839 -222641.6227 78.3049 -231686.8066 -222611.3665 77.9918 -36.3568 6.1073 536712.9356 -0.1856 0.0942 PRESSURE: 13680 -138.364 9.69869 21.5795 -18.3436 -248.209 -61.5978 45.1481 -58.05 -16.0224 GPRESSURE: 13680 -105.639 5.77392 -29.9499 -45.763 -196.755 -48.6976 70.8921 -81.5562 15.9124 PRESSAVG: 13680 50.0358 19.4835 -27.8269 -4.03255 -9.90892 -27.7103 -4.53442 -34.9601 12.9681 GPRESSAVG: 13680 49.5249 25.5234 -27.6667 -5.90391 -10.514 -23.5471 -1.17126 -34.8825 13.7154 TIMING: 13680 CPU: 36.0462, 0.00253998/step Wall: 36.0462, 0.00253998/step, 8.4666e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 13680 289.0867 928.2152 1741.4316 43.8759 -266559.1907 31796.0240 77.7893 0.0000 9072.6588 -222610.1092 78.5427 -231682.7680 -222581.2917 78.2144 -134.1983 -95.4936 536861.0008 17.6983 17.5754 PRESSURE: 13720 -232.796 81.7337 8.8331 66.0239 -76.5824 8.40008 40.3719 16.2145 -73.2309 GPRESSURE: 13720 -213.181 100.943 18.1838 52.8686 -40.3193 65.3427 87.5297 -2.1803 -5.30264 PRESSAVG: 13720 -88.3996 7.38121 -21.049 -6.023 55.9898 -10.5658 10.0567 0.749624 33.164 GPRESSAVG: 13720 -91.4265 2.99114 -19.6969 -2.90104 54.4875 -13.4328 7.93062 1.88316 37.8333 TIMING: 13720 CPU: 36.1477, 0.00253654/step Wall: 36.1477, 0.00253654/step, 5.63675e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 13720 279.5913 922.9067 1736.8578 40.3077 -266477.3629 31773.7019 73.3111 0.0000 9032.4801 -222618.2063 78.1949 -231650.6864 -222589.4621 78.2940 -127.5364 -86.2677 536986.1136 0.2514 0.2981 PRESSURE: 13760 -136.573 -84.6494 -165.967 -68.7996 -237.345 -35.86 -159.456 -9.23149 -116.178 GPRESSURE: 13760 -78.6843 -105.277 -121.577 -24.6029 -220.849 -32.7051 -215.067 -35.6596 -71.4558 PRESSAVG: 13760 2.23758 33.4598 -40.42 34.5467 7.53227 -9.22506 -18.1224 7.96236 6.879 GPRESSAVG: 13760 1.60048 31.469 -38.0653 39.0976 7.4967 -11.3081 -20.7558 7.34151 6.94829 TIMING: 13760 CPU: 36.2491, 0.0025342/step Wall: 36.2491, 0.0025342/step, 2.81577e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 13760 274.6867 909.1392 1726.6849 40.3043 -266379.2214 31695.9286 73.3628 0.0000 9019.4983 -222639.6166 78.0825 -231659.1149 -222608.4503 78.2252 -163.3653 -123.6629 537136.8279 5.5496 5.3485 PRESSURE: 13800 -208.37 -16.749 31.1517 -30.692 58.0869 -118.63 7.45623 -90.9621 260.887 GPRESSURE: 13800 -153.816 -7.77111 72.255 -40.6327 114.185 -81.5447 -21.5436 -53.5571 270.914 PRESSAVG: 13800 -49.4673 -60.2922 -41.9453 -62.5235 -36.897 -45.4638 -49.7618 -16.8959 82.807 GPRESSAVG: 13800 -47.6172 -59.034 -44.9189 -65.9217 -34.9915 -41.3033 -51.2149 -21.1077 79.1956 TIMING: 13800 CPU: 36.3503, 0.00253083/step Wall: 36.3503, 0.00253083/step, 0 hours remaining, 199.925781 MB of memory in use. ENERGY: 13800 299.4566 900.3006 1734.1070 46.2602 -266802.8090 32113.9297 73.2227 0.0000 9005.1071 -222630.4252 77.9579 -231635.5323 -222600.9359 78.2709 36.8680 77.0941 536605.7564 -1.1858 -1.1377 TCL: Setting parameter langevintemp to 82 TCL: Setting parameter langevinpistontemp to 82 TCL: Running for 600 steps PRESSURE: 13800 -209.74 -16.0438 30.8707 -29.9868 58.3421 -118.175 7.17533 -90.5066 261.107 GPRESSURE: 13800 -153.867 -7.80437 72.2475 -40.666 114.453 -81.5844 -21.5511 -53.5968 270.955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 13800 299.4566 900.3006 1734.1070 46.2602 -266802.8091 32113.9296 73.2227 0.0000 9004.8286 -222630.7038 77.9555 -231635.5324 -222602.5674 77.9555 36.5699 77.1805 536605.7564 36.5699 77.1805 PRESSURE: 13840 -61.4326 7.79838 -77.7373 64.2478 68.0051 3.05283 -131.028 50.9667 88.9475 GPRESSURE: 13840 -37.3916 36.3283 -77.7182 20.7074 115.612 35.6052 -114.812 16.7594 142.176 PRESSAVG: 13840 -78.9874 19.5705 -94.4916 39.0515 25.9902 -72.3731 -135.771 -37.6646 52.2582 GPRESSAVG: 13840 -81.2449 28.4183 -93.6629 35.041 25.2278 -73.8484 -132.322 -33.258 55.1118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13840 CPU: 36.4576, 0.00253816/step Wall: 36.4576, 0.00253816/step, 0.000394824 hours remaining, 199.925781 MB of memory in use. ENERGY: 13840 271.7571 905.5971 1737.0091 44.1980 -266723.5213 32036.0823 73.5572 0.0000 9036.4944 -222618.8262 78.2296 -231655.3205 -222589.4681 78.2926 31.8400 73.4654 536348.0425 -0.2463 -0.3018 PRESSURE: 13880 -132.624 -143.696 -80.546 -88.1997 -15.0746 -180.542 -166.547 -117.648 0.574114 GPRESSURE: 13880 -78.6 -142.76 -51.4456 -64.493 42.0998 -178.342 -202.482 -136.588 15.2807 PRESSAVG: 13880 -62.9406 -28.9398 -29.6197 29.0779 24.077 -103.859 -100.495 -42.0435 2.65364 GPRESSAVG: 13880 -62.9401 -34.9937 -28.6753 33.8911 22.381 -98.7885 -102.38 -45.5167 4.56176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13880 CPU: 36.5593, 0.0025438/step Wall: 36.5593, 0.0025438/step, 0.000367438 hours remaining, 199.925781 MB of memory in use. ENERGY: 13880 279.6292 907.0821 1737.1575 39.4760 -266697.5317 31976.3870 69.6602 0.0000 9085.4393 -222602.7004 78.6533 -231688.1396 -222572.0861 78.3178 -49.0415 -7.0732 536624.2958 -12.0700 -11.9991 PRESSURE: 13920 48.3511 -119.961 19.4805 -66.1135 21.619 -42.8614 -18.7217 22.7454 124.087 GPRESSURE: 13920 90.8943 -139.578 10.1953 -44.1762 77.5403 -55.1339 -60.9916 77.439 148.455 PRESSAVG: 13920 -30.8318 -29.9966 -58.1476 31.1738 -32.8001 -44.2875 -128.593 15.3195 58.1686 GPRESSAVG: 13920 -28.1392 -34.5618 -58.2935 31.6655 -33.0098 -41.5053 -127.991 11.6234 56.2483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13920 CPU: 36.6603, 0.00252471/step Wall: 36.6603, 0.00252471/step, 0.000336628 hours remaining, 199.925781 MB of memory in use. ENERGY: 13920 283.4878 905.0654 1738.4712 43.4712 -266819.1130 32157.3148 69.8853 0.0000 9053.3101 -222568.1072 78.3752 -231621.4172 -222538.7586 78.3619 64.6856 105.6297 536362.5945 -1.8211 -1.6335 PRESSURE: 13960 133.221 84.2354 -147.111 89.961 -49.2606 2.56286 -84.2117 35.0773 150.214 GPRESSURE: 13960 166.467 77.2961 -142.083 105.938 -10.6341 -49.7845 -130.013 66.9119 206.353 PRESSAVG: 13960 23.1154 6.7741 -45.5325 34.9855 -32.5277 -34.9188 -31.2954 20.2886 31.1527 GPRESSAVG: 13960 21.8939 6.29898 -46.1142 33.5891 -31.5431 -46.7296 -32.5897 26.9296 31.0321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13960 CPU: 36.7622, 0.00254615/step Wall: 36.7622, 0.00254615/step, 0.000311196 hours remaining, 199.925781 MB of memory in use. ENERGY: 13960 282.3228 897.0760 1740.9111 38.5871 -266781.3517 32139.2496 71.7674 0.0000 9048.8195 -222562.6183 78.3363 -231611.4377 -222535.5298 78.2968 78.0583 120.7289 536102.1774 7.2468 7.1277 WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES PRESSURE: 14000 -57.2657 -14.2419 -35.3775 -39.4269 102.795 -83.8887 65.3022 -90.2669 8.72053 GPRESSURE: 14000 -28.9254 79.1021 -27.0912 -81.8478 130.521 -111.074 50.7547 -34.2979 71.533 PRESSAVG: 14000 4.28528 32.6457 -31.4856 29.6853 27.4537 -50.8237 60.6481 -38.0641 -14.9849 GPRESSAVG: 14000 5.00261 33.9515 -27.2645 32.5157 29.1382 -44.4329 62.7076 -38.1633 -17.4159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14000 CPU: 36.8797, 0.00293919/step Wall: 36.8797, 0.00293918/step, 0.000326576 hours remaining, 199.925781 MB of memory 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 282.9993 909.0896 1732.2619 39.1381 -266770.5253 32067.5036 72.0704 0.0000 9093.4064 -222574.0560 78.7223 -231667.4624 -222544.2258 78.3781 18.0833 57.7095 536545.7009 5.5847 5.5750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 PRESSURE: 14040 -85.7406 66.589 56.8194 17.6502 49.0612 2.20654 111.365 -0.359367 -134.019 GPRESSURE: 14040 -40.4022 67.0948 81.1482 -27.9006 101.307 -1.82674 84.886 11.2536 -104.669 PRESSAVG: 14040 -21.1249 46.2704 -30.7714 1.73728 58.8568 -37.6244 52.0346 -49.2802 -68.897 GPRESSAVG: 14040 -20.0143 57.1944 -33.9088 -7.08642 54.6756 -40.8489 51.6127 -52.8891 -64.9018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14040 CPU: 36.9839, 0.00260344/step Wall: 36.9839, 0.00260344/step, 0.000260344 hours remaining, 199.925781 MB of memory in use. ENERGY: 14040 286.1512 912.4456 1734.5555 44.0674 -266700.4881 32018.1362 77.1104 0.0000 9070.7985 -222557.2234 78.5266 -231628.0219 -222528.5697 78.3337 -56.8994 -14.5882 536942.8813 -10.3884 -10.0802 PRESSURE: 14080 -259.85 132.117 -0.261088 80.8587 -42.6501 7.39662 5.00219 4.22832 -20.3837 GPRESSURE: 14080 -200.674 117.028 -12.6486 86.0138 -10.7257 15.0256 45.068 25.2048 5.41877 PRESSAVG: 14080 -81.5184 57.4292 10.2595 14.0815 57.9922 -29.3529 41.1349 -32.5883 32.9857 GPRESSAVG: 14080 -80.7438 47.0863 8.68133 24.8169 59.4523 -33.6959 42.7306 -27.4909 30.8022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14080 CPU: 37.0857, 0.00254453/step Wall: 37.0857, 0.00254453/step, 0.00022618 hours remaining, 199.925781 MB of memory in use. ENERGY: 14080 280.6230 919.5366 1742.7452 43.6199 -266597.5998 31862.9319 82.1870 0.0000 9129.1763 -222536.7799 79.0320 -231665.9562 -222509.9893 78.7069 -107.6280 -68.6602 536947.2592 3.1531 3.1702 PRESSURE: 14120 -5.53241 65.3699 33.5888 -11.6483 -33.7717 -15.0889 12.8733 -7.72536 41.1096 GPRESSURE: 14120 55.3277 95.5691 29.5955 -36.7505 -6.22575 28.7046 19.0028 -49.6263 74.2212 PRESSAVG: 14120 -105.88 91.114 29.4414 27.0219 50.5727 -17.5536 29.3275 -15.1687 37.2374 GPRESSAVG: 14120 -106.928 93.3928 31.2303 26.486 53.1977 -12.6544 28.0738 -19.0894 36.368 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14120 CPU: 37.1863, 0.0025153/step Wall: 37.1863, 0.0025153/step, 0.000195634 hours remaining, 199.925781 MB of memory in use. ENERGY: 14120 280.4026 916.8051 1739.4043 41.7341 -266646.0990 31957.8873 77.9940 0.0000 9108.1364 -222523.7352 78.8498 -231631.8715 -222494.7624 78.7823 0.6018 41.1077 536726.8369 -6.0234 -5.7875 PRESSURE: 14160 -99.8601 -0.247473 23.3604 -34.4431 -65.7109 -52.1112 -8.51515 -11.5117 -2.26579 GPRESSURE: 14160 -21.5164 -61.1309 -24.5097 -3.62343 -60.8001 -86.2004 1.45417 24.4376 35.8243 PRESSAVG: 14160 -6.40627 27.6652 -28.5355 -34.6947 -43.4582 -13.2745 -60.6954 12.3165 83.6036 GPRESSAVG: 14160 -3.78524 27.5287 -31.7956 -38.2886 -47.5903 -14.8379 -61.7397 12.4481 85.5681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14160 CPU: 37.2872, 0.00252433/step Wall: 37.2872, 0.00252433/step, 0.000168289 hours remaining, 199.925781 MB of memory in use. ENERGY: 14160 282.0456 918.4771 1732.4026 40.2986 -266569.0384 31910.9176 76.0850 0.0000 9085.3773 -222523.4347 78.6528 -231608.8120 -222494.9671 78.9292 -55.9456 -15.4974 536650.1156 11.2464 11.3975 PRESSURE: 14200 -33.1195 -41.2623 -59.1725 -36.5531 -5.01322 15.8292 -80.7487 59.4069 52.1432 GPRESSURE: 14200 -0.761436 -97.2834 -94.3751 -23.2293 68.7618 0.681967 -79.8031 43.2607 62.3031 PRESSAVG: 14200 -9.55229 0.756548 -22.0555 -14.1627 -37.4938 -51.2093 -46.1426 -7.97704 8.34871 GPRESSAVG: 14200 -10.3238 0.757398 -17.2234 -14.9119 -37.7704 -48.6961 -43.9522 -6.27492 9.4715 TIMING: 14200 CPU: 37.3881, 0.0025212/step Wall: 37.3881, 0.0025212/step, 0.000140067 hours remaining, 199.925781 MB of memory in use. ENERGY: 14200 280.8301 918.6126 1739.9433 42.2894 -266664.3617 31998.1064 72.6759 0.0000 9102.9795 -222508.9245 78.8052 -231611.9040 -222479.8757 78.6692 4.6702 43.4345 536483.4942 -12.8991 -12.8742 PRESSURE: 14240 -56.9474 18.1796 -101.685 33.4848 -69.9583 -38.5995 -137.339 -2.06819 25.6711 GPRESSURE: 14240 14.2129 72.8359 -64.1226 14.5569 -40.471 -35.7239 -165.453 20.2763 47.0893 PRESSAVG: 14240 -73.584 -4.57875 -80.573 14.1941 5.92106 -41.291 -109.836 2.4294 68.0064 GPRESSAVG: 14240 -73.9153 -6.47895 -84.1238 16.7181 8.38153 -41.2112 -110.561 0.652037 67.0582 TIMING: 14240 CPU: 37.4899, 0.00254603/step Wall: 37.4899, 0.00254604/step, 0.000113157 hours remaining, 199.925781 MB of memory in use. ENERGY: 14240 285.6622 891.3966 1745.3678 43.5947 -266600.0390 31975.9124 70.1660 0.0000 9112.5869 -222475.3524 78.8884 -231587.9393 -222445.7629 78.9005 -33.7449 6.9437 536795.8405 0.1145 0.5081 PRESSURE: 14280 -136.985 -34.3316 -92.0555 -72.3438 -108.781 -28.9467 -124.299 -22.3926 -184.332 GPRESSURE: 14280 -100.303 5.88224 -129.606 -52.5413 -82.0526 9.34645 -100.286 -17.8874 -125.564 PRESSAVG: 14280 -39.3236 11.5144 -72.9828 -0.867782 1.44934 -92.4096 -100.142 -68.352 10.5543 GPRESSAVG: 14280 -41.1398 11.9119 -75.1754 -3.21582 0.592284 -91.0494 -101.599 -70.8245 13.1599 TIMING: 14280 CPU: 37.5915, 0.00253988/step Wall: 37.5915, 0.00253988/step, 8.46627e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 14280 282.9721 906.1520 1740.7100 42.6876 -266362.9038 31767.0667 71.5389 0.0000 9094.8670 -222456.9095 78.7350 -231551.7765 -222427.8366 78.8252 -143.3659 -102.6399 537257.2880 -9.1067 -9.1292 PRESSURE: 14320 -205.041 17.8513 -123.545 -37.1935 -35.064 -40.3519 -179.66 -49.4692 -34.2982 GPRESSURE: 14320 -168.533 13.8724 -129.077 -14.0733 -14.9121 -36.6323 -201.173 -18.3482 27.3979 PRESSAVG: 14320 -32.9921 13.8514 -123.008 -31.586 41.7828 -45.7823 -168.852 -51.5272 -29.4676 GPRESSAVG: 14320 -32.8375 12.1525 -122.336 -31.5673 40.679 -49.4883 -167.86 -47.5255 -28.4254 TIMING: 14320 CPU: 37.693, 0.00253574/step Wall: 37.693, 0.00253574/step, 5.63498e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 14320 290.4681 900.5848 1734.7597 42.5441 -266550.9694 31910.3559 72.3357 0.0000 9141.8339 -222458.0872 79.1416 -231599.9211 -222429.8015 79.1615 -91.4678 -52.0156 537151.6940 -6.8923 -6.8613 PRESSURE: 14360 -139.994 123.551 3.64115 70.8078 52.0805 -92.2372 -79.0857 -83.4957 17.4982 GPRESSURE: 14360 -117.365 140.279 -22.0472 45.6936 106.016 -18.4866 -46.1401 -99.9718 64.8603 PRESSAVG: 14360 -40.633 79.9616 -44.6914 25.0704 19.9435 69.5882 -112.213 67.9955 12.9087 GPRESSAVG: 14360 -36.8759 86.2961 -43.9001 23.939 20.6176 75.6812 -112.125 66.7443 7.88176 TIMING: 14360 CPU: 37.7944, 0.00253593/step Wall: 37.7944, 0.00253593/step, 2.81769e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 14360 279.1670 928.2355 1729.0544 40.5304 -266534.7999 31913.6847 73.9020 0.0000 9118.2512 -222451.9748 78.9374 -231570.2260 -222426.0852 79.0030 -23.4718 17.8371 536694.8786 -2.5936 -2.7922 PRESSURE: 14400 17.6524 68.3882 -58.3988 52.1415 -58.8802 -75.774 -152.621 -25.1793 -8.1135 GPRESSURE: 14400 79.2516 64.9212 2.81764 42.4878 -24.6426 -48.1724 -142.715 -71.6217 16.8778 PRESSAVG: 14400 -59.5868 52.4977 -37.1804 8.73043 -38.5826 -59.5066 -120.632 -31.7397 109.226 GPRESSAVG: 14400 -60.9152 42.393 -31.3368 12.8481 -38.6119 -69.0793 -121.002 -28.874 110.609 TIMING: 14400 CPU: 37.8957, 0.00253157/step Wall: 37.8957, 0.00253157/step, 0 hours remaining, 199.925781 MB of memory 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 282.8853 909.3266 1740.4632 40.5271 -266505.5752 31901.7636 73.3787 0.0000 9101.8785 -222455.3522 78.7957 -231557.2307 -222427.1742 78.9813 -16.4471 23.8289 536641.0241 3.6854 3.6939 TCL: Setting parameter langevintemp to 83 TCL: Setting parameter langevinpistontemp to 83 TCL: Running for 600 steps PRESSURE: 14400 19.541 70.0709 -56.867 53.8246 -58.5867 -75.5842 -151.089 -24.9896 -8.38374 GPRESSURE: 14400 79.0756 64.8337 2.72071 42.4008 -24.6973 -48.1762 -142.812 -71.6257 16.7588 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 282.8853 909.3266 1740.4632 40.5271 -266505.5753 31901.7637 73.3787 0.0000 9101.5978 -222455.6329 78.7932 -231557.2307 -222426.9505 78.7932 -15.8098 23.7124 536641.0241 -15.8098 23.7124 PRESSURE: 14440 31.3867 21.7102 -11.0262 24.9257 -51.4191 -4.56298 -109.517 68.3041 -60.992 GPRESSURE: 14440 79.5543 1.51767 -36.8721 29.0875 -13.5864 4.77883 -65.6853 98.6215 -22.5424 PRESSAVG: 14440 -50.0848 53.2873 10.5042 47.6573 -0.0606758 -50.6939 -91.006 15.497 41.0044 GPRESSAVG: 14440 -49.7462 62.7544 3.81825 39.6909 2.49046 -41.2978 -90.4162 7.47378 38.3279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14440 CPU: 38.0028, 0.00253075/step Wall: 38.0028, 0.00253075/step, 0.000393672 hours remaining, 199.925781 MB of memory in use. ENERGY: 14440 277.8453 900.9430 1740.3426 42.1294 -266590.7926 31943.0480 72.6370 0.0000 9147.1061 -222466.7411 79.1872 -231613.8472 -222440.6377 79.1647 -27.0082 14.4752 536418.8349 -3.0471 -2.9760 PRESSURE: 14480 -208.966 -23.9282 -30.9096 5.40045 -62.3371 -71.8884 -66.4131 -19.4581 134.267 GPRESSURE: 14480 -150.498 -81.7589 -31.7013 66.6863 -48.8618 -96.3849 -67.1848 13.0769 176.896 PRESSAVG: 14480 -13.904 33.7255 45.665 51.856 -63.6973 -22.1705 -22.9502 43.6685 86.113 GPRESSAVG: 14480 -13.5591 29.6816 48.0573 60.8416 -66.007 -31.2102 -22.21 52.1648 87.6231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14480 CPU: 38.1045, 0.0025444/step Wall: 38.1045, 0.0025444/step, 0.000367524 hours remaining, 199.925781 MB of memory in use. ENERGY: 14480 285.1316 899.5584 1740.0003 38.9859 -266595.6957 31947.8410 72.9711 0.0000 9137.2180 -222473.9894 79.1016 -231611.2074 -222443.5355 79.0155 -45.6785 -7.4882 536369.4240 2.8373 2.6857 PRESSURE: 14520 -152.797 38.9329 1.67718 54.6729 -128.555 29.4598 -8.87811 49.2416 -206.159 GPRESSURE: 14520 -126.446 -19.4065 -12.4343 98.209 -77.2427 -27.358 -8.68406 80.3222 -161.537 PRESSAVG: 14520 -86.1434 84.0605 16.9216 103.754 56.1185 -41.8499 -2.31978 -6.27492 47.2367 GPRESSAVG: 14520 -84.6717 79.8391 15.7882 102.716 55.8129 -45.0394 -5.19429 -3.3696 46.229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14520 CPU: 38.2065, 0.00254844/step Wall: 38.2065, 0.00254844/step, 0.000339793 hours remaining, 199.925781 MB of memory in use. ENERGY: 14520 295.3417 908.0395 1747.1320 38.5624 -266472.9433 31813.9022 74.6808 0.0000 9144.9925 -222450.2921 79.1689 -231595.2845 -222421.9866 79.2450 -162.5039 -121.7418 536698.3752 5.7373 5.7901 PRESSURE: 14560 -167.126 27.9025 -95.5679 55.025 -4.72576 -79.0704 -62.6787 -85.1538 158.608 GPRESSURE: 14560 -133.35 30.837 -104.44 62.3824 54.2409 -50.4841 -11.2417 -146.022 184.828 PRESSAVG: 14560 -96.7567 -2.94391 -19.806 14.5283 11.4142 -26.6037 -5.27862 -19.6181 81.0513 GPRESSAVG: 14560 -98.103 3.6036 -20.6629 9.50648 11.683 -22.5306 -1.88059 -24.0462 82.1814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14560 CPU: 38.3081, 0.00254007/step Wall: 38.3081, 0.00254007/step, 0.000310453 hours remaining, 199.925781 MB of memory in use. ENERGY: 14560 293.1707 907.1340 1740.8105 42.1533 -266680.5295 32037.8103 75.9139 0.0000 9155.3774 -222428.1594 79.2588 -231583.5368 -222399.2600 79.1205 -4.4145 35.2397 536483.0450 -1.4304 -1.4129 PRESSURE: 14600 -125.961 -46.7761 -2.32344 -6.72032 -12.0382 -61.909 68.1806 -80.6643 -3.02734 GPRESSURE: 14600 -79.5815 -31.8477 5.76407 -35.0998 29.9371 -95.22 75.8458 -29.3531 23.375 PRESSAVG: 14600 -33.6095 0.530618 -51.98 30.8764 -10.8231 -60.9161 4.40173 -78.8564 55.1637 GPRESSAVG: 14600 -33.9089 -0.506596 -46.7592 31.3302 -13.995 -60.6775 2.06585 -77.4337 58.5481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14600 CPU: 38.4096, 0.0025384/step Wall: 38.4096, 0.0025384/step, 0.000282045 hours remaining, 199.925781 MB of memory in use. ENERGY: 14600 276.7404 922.8422 1738.7033 41.6141 -266505.4262 31926.6988 75.1875 0.0000 9133.2387 -222390.4013 79.0671 -231523.6399 -222361.4829 79.2996 -47.0088 -8.7565 536781.3808 3.5770 3.5481 PRESSURE: 14640 3.56767 -1.27018 -1.03228 41.7239 0.464009 -7.3819 40.8688 -27.9421 111.616 GPRESSURE: 14640 17.4698 -35.2832 6.42011 44.3469 70.1373 3.13651 4.46493 -56.3673 145.076 PRESSAVG: 14640 -48.6089 -73.2179 -9.17351 -26.3942 7.40821 -36.8577 50.8467 -54.426 45.7999 GPRESSAVG: 14640 -48.4746 -66.2469 -15.589 -31.4764 14.0856 -34.8168 57.5096 -52.6358 38.9036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14640 CPU: 38.5112, 0.00254034/step Wall: 38.5112, 0.00254034/step, 0.000254034 hours remaining, 199.925781 MB of memory in use. ENERGY: 14640 285.0558 900.6794 1750.7544 40.3864 -266554.4200 31945.7090 74.0705 0.0000 9179.1894 -222378.5750 79.4649 -231557.7645 -222349.3821 79.4988 38.5491 77.5612 536762.7333 1.5331 1.5049 PRESSURE: 14680 -148.428 -26.7881 -25.5297 5.80189 -73.6154 44.3474 -22.4483 1.016 -31.7225 GPRESSURE: 14680 -105.34 -30.2933 -84.0678 19.2073 -42.0043 63.7234 22.1684 -4.25972 6.3446 PRESSAVG: 14680 27.4519 -4.68286 -59.2482 28.3733 -14.6651 8.46053 -36.9975 -21.8924 1.20016 GPRESSAVG: 14680 26.5594 -14.1447 -59.1606 37.637 -17.5227 9.891 -40.796 -25.8901 5.36103 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14680 CPU: 38.6128, 0.00253832/step Wall: 38.6128, 0.00253831/step, 0.000225628 hours remaining, 199.925781 MB of memory in use. ENERGY: 14680 287.9017 923.3131 1738.5487 39.1301 -266422.6653 31798.5471 74.5717 0.0000 9183.7080 -222376.9448 79.5041 -231560.6528 -222347.6148 79.4691 -84.5885 -46.9999 536918.9544 4.6623 4.7992 PRESSURE: 14720 -45.9057 120.195 -96.5453 119.027 -15.1609 -49.4159 -109.424 -91.0799 -131.873 GPRESSURE: 14720 1.49715 124.438 -102.949 62.27 20.5355 -35.1849 -95.0367 -118.748 -93.3061 PRESSAVG: 14720 -42.0778 -9.83813 -20.6882 11.7612 18.895 -11.2639 -33.1018 -58.2211 23.8614 GPRESSAVG: 14720 -42.6588 -9.30804 -14.599 4.96107 19.4197 -9.11259 -38.0025 -63.1761 24.8425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14720 CPU: 38.7144, 0.00254034/step Wall: 38.7144, 0.00254034/step, 0.000197582 hours remaining, 199.925781 MB of memory in use. ENERGY: 14720 295.7458 905.3507 1727.2780 40.2661 -266500.2248 31861.3580 77.3264 0.0000 9218.8061 -222374.0937 79.8079 -231592.8998 -222343.5134 79.6261 -64.3131 -23.7578 536970.8205 0.2262 0.5344 PRESSURE: 14760 -143.487 -69.7398 23.7284 -135.222 -162.533 -104.311 67.3591 -116.752 -82.0884 GPRESSURE: 14760 -101.518 -84.8314 37.4961 -116.609 -98.9342 -139.915 68.2662 -52.3111 -66.6866 PRESSAVG: 14760 -9.92288 57.6794 -0.92685 25.5728 -9.02549 -30.8063 18.0852 -57.8061 37.0635 GPRESSAVG: 14760 -8.78212 59.3117 -8.96101 28.1942 -9.16777 -35.9142 24.4454 -52.6305 35.3218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14760 CPU: 38.8161, 0.00254326/step Wall: 38.8161, 0.00254326/step, 0.000169551 hours remaining, 199.925781 MB of memory in use. ENERGY: 14760 277.9165 908.7374 1740.4149 41.5468 -266392.2699 31773.8705 78.6415 0.0000 9234.9320 -222336.2103 79.9475 -231571.1423 -222307.0960 79.6604 -129.3697 -89.0464 537032.1657 6.0384 5.7907 PRESSURE: 14800 -119.633 44.6189 -54.4507 -13.619 -9.01216 -75.139 -2.93477 -70.9005 -102.768 GPRESSURE: 14800 -68.0384 8.76661 -44.9994 -51.4506 -2.85595 -109.933 -23.0017 -71.8204 -44.0581 PRESSAVG: 14800 -44.9628 41.9989 -63.6399 -31.758 29.1868 -4.85995 -15.0573 -9.14696 33.8447 GPRESSAVG: 14800 -45.6956 43.1586 -56.9215 -35.5486 29.6168 1.89015 -16.3387 -9.24405 34.3265 TIMING: 14800 CPU: 38.9177, 0.0025389/step Wall: 38.9177, 0.0025389/step, 0.00014105 hours remaining, 199.925781 MB of memory 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 286.2892 915.8189 1741.0154 37.8373 -266441.7736 31822.4541 75.4383 0.0000 9245.0396 -222317.8808 80.0350 -231562.9204 -222287.1254 79.8396 -77.1375 -38.3175 536899.3117 6.0229 6.0826 PRESSURE: 14840 -5.79767 75.0816 7.48242 48.7353 -16.6998 -30.978 14.0913 -3.605 263.568 GPRESSURE: 14840 18.1991 54.5476 -8.36765 54.7594 11.4784 -30.1806 11.0931 42.9512 328.019 PRESSAVG: 14840 -86.0908 60.2652 1.41812 19.1708 9.68543 -96.0116 32.1215 -76.7022 51.1992 GPRESSAVG: 14840 -86.1729 59.2423 5.69874 27.0908 7.77999 -107.502 27.65 -71.4995 52.9027 TIMING: 14840 CPU: 39.0194, 0.00254356/step Wall: 39.0194, 0.00254356/step, 0.000113047 hours remaining, 199.925781 MB of memory in use. ENERGY: 14840 275.6909 914.0687 1736.0161 41.7703 -266620.5714 32041.9345 72.5229 0.0000 9223.5323 -222315.0357 79.8488 -231538.5679 -222286.4324 79.8334 80.3569 119.2322 536456.1866 -8.4021 -8.4968 PRESSURE: 14880 -138.169 50.4906 -77.8199 63.1697 -43.5573 -59.6518 -63.5033 -15.3209 -20.0666 GPRESSURE: 14880 -118.415 44.3788 -116.018 21.5191 19.4002 -59.9745 -6.59469 -12.7081 12.8049 PRESSAVG: 14880 29.5702 34.3311 -65.7754 20.641 -62.3468 27.051 -58.0336 60.8171 60.4111 GPRESSAVG: 14880 27.29 38.4872 -71.556 15.8576 -60.2815 35.1424 -57.3937 56.4 60.341 TIMING: 14880 CPU: 39.1208, 0.00253427/step Wall: 39.1208, 0.00253427/step, 8.44757e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 14880 287.7320 927.9110 1734.8670 39.2432 -266432.3153 31853.7528 73.0033 0.0000 9244.8477 -222270.9583 80.0334 -231515.8060 -222242.3417 79.9753 -67.2645 -28.7365 536960.3632 9.2115 9.1165 PRESSURE: 14920 -23.0406 1.21703 -65.5966 27.244 -27.3745 -24.03 -35.3503 18.2641 -26.3918 GPRESSURE: 14920 42.6749 -19.2108 -45.184 38.3472 1.8896 18.9245 -50.5674 43.7092 -3.10753 PRESSAVG: 14920 -105.961 50.3939 -50.4043 68.0369 48.5786 -26.3786 -23.4965 15.2541 69.9126 GPRESSAVG: 14920 -102.406 50.6944 -47.1933 67.0465 47.0492 -27.7043 -20.9154 14.6266 67.4578 TIMING: 14920 CPU: 39.2217, 0.00252289/step Wall: 39.2217, 0.00252289/step, 5.60642e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 14920 280.3878 916.1951 1741.6438 43.0077 -266482.1255 31917.2204 73.6314 0.0000 9241.5967 -222268.4427 80.0052 -231510.0394 -222241.3951 80.0940 -25.6023 13.8190 537246.0805 4.1767 4.0337 PRESSURE: 14960 -256.303 83.1058 -74.0699 100.177 -12.4636 -175.797 -83.7357 -156.267 -40.9967 GPRESSURE: 14960 -243.759 -20.1879 -77.23 107.369 25.1267 -178.091 -53.2339 -149.61 28.2503 PRESSAVG: 14960 -57.8306 27.8703 -13.6442 55.0963 37.6087 -30.0879 -1.5331 -0.251935 -1.5561 GPRESSAVG: 14960 -59.0882 24.5978 -12.4649 55.7052 36.7445 -27.7548 -0.201158 -1.768 0.414268 TIMING: 14960 CPU: 39.3234, 0.00254258/step Wall: 39.3234, 0.00254258/step, 2.82509e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 14960 281.8979 904.5758 1739.0382 39.0316 -266353.9486 31786.1574 73.7547 0.0000 9287.5211 -222241.9719 80.4028 -231529.4930 -222213.3191 80.2122 -103.2545 -63.4607 537482.2750 -7.2593 -7.3098 PRESSURE: 15000 -0.71529 30.6275 74.8772 43.2626 49.7201 -21.9837 37.8056 -25.7065 6.34326 GPRESSURE: 15000 -9.1628 52.4245 8.2992 41.9637 123.834 16.3848 56.8184 -52.362 63.2278 PRESSAVG: 15000 -72.9355 68.9219 4.66479 85.6674 50.3048 -68.0248 -17.9361 -61.8218 51.1356 GPRESSAVG: 15000 -74.4796 71.3981 -0.777902 83.4063 52.2573 -66.2919 -20.0586 -65.4562 50.5777 TIMING: 15000 CPU: 39.4264, 0.00257525/step Wall: 39.4264, 0.00257525/step, 0 hours remaining, 199.925781 MB of memory in use. ENERGY: 15000 286.4947 905.2649 1740.7527 33.3734 -266590.9963 32078.1013 80.8392 0.0000 9245.3390 -222220.8312 80.0376 -231466.1701 -222189.5404 80.1827 18.4493 59.2996 536758.7279 9.5016 9.4518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES 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 0.0321623 30.976 73.9832 43.6114 53.5339 -21.487 36.9113 -25.2094 6.15815 GPRESSURE: 15000 -8.81235 52.2875 8.27536 41.8269 123.873 16.496 56.7942 -52.2504 63.3459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 15000 286.4947 905.2649 1740.7527 33.3734 -266590.9956 32078.1013 80.8392 0.0000 9245.0558 -222221.1136 80.0352 -231466.1694 -222191.9111 80.0352 19.9081 59.4690 536758.7279 19.9081 59.4690 PRESSURE: 15040 18.0669 98.3595 -25.9178 96.5335 38.6202 64.0686 -68.6387 56.5369 33.806 GPRESSURE: 15040 55.7891 140.811 -5.26024 80.5145 88.5908 54.7836 -45.7142 46.4969 59.5829 PRESSAVG: 15040 -33.2379 78.0446 22.9794 87.3418 21.56 -9.52403 -24.172 -16.2876 17.9968 GPRESSAVG: 15040 -32.8762 72.0317 22.7768 90.0481 22.3457 -14.7782 -18.5082 -9.78582 17.0508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15040 CPU: 39.6722, 0.00253719/step Wall: 39.6722, 0.00253719/step, 0.000394674 hours remaining, 199.925781 MB of memory in use. ENERGY: 15040 286.0696 912.6525 1734.8877 44.5669 -266562.7491 32034.7567 75.6087 0.0000 9286.7330 -222187.4739 80.3960 -231474.2070 -222157.0741 80.5482 30.1644 67.9876 536554.8168 2.1063 2.1735 PRESSURE: 15080 -67.6436 95.5856 28.6081 56.9425 -113.824 -77.7638 34.7953 -63.5636 76.6491 GPRESSURE: 15080 -24.4688 78.8384 39.5787 82.8149 -53.7639 -37.5959 18.6804 -33.9174 95.9333 PRESSAVG: 15080 -43.8158 83.7656 -42.6088 61.7385 -15.3153 -63.2671 -65.8043 -62.3982 82.2843 GPRESSAVG: 15080 -44.2547 87.5649 -39.2331 59.4469 -15.145 -58.6677 -67.9106 -65.289 82.6363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15080 CPU: 39.7741, 0.00254722/step Wall: 39.7741, 0.00254722/step, 0.000367932 hours remaining, 199.925781 MB of memory in use. ENERGY: 15080 284.7380 894.4443 1735.4771 41.1316 -266532.4123 31977.2266 74.9129 0.0000 9354.3449 -222170.1370 80.9813 -231524.4819 -222140.4987 80.5830 -34.9395 5.9002 536824.5151 7.7177 7.7455 PRESSURE: 15120 -157.544 86.4737 -9.81991 16.9909 -39.0718 -115.71 -8.28341 -62.9252 -71.0369 GPRESSURE: 15120 -111.335 31.7697 -24.2554 76.6564 5.1975 -100.027 5.08241 -82.6852 -44.1515 PRESSAVG: 15120 -67.1909 92.4497 0.99025 25.8025 40.8721 -48.0927 6.14766 -15.4338 48.5927 GPRESSAVG: 15120 -64.1304 85.6047 -0.49175 29.7714 39.9389 -54.5627 8.39436 -8.07645 45.2367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15120 CPU: 39.8762, 0.00255207/step Wall: 39.8762, 0.00255207/step, 0.000340276 hours remaining, 199.925781 MB of memory in use. ENERGY: 15120 290.7988 910.9992 1726.1617 39.8258 -266406.0977 31916.6684 71.9044 0.0000 9289.8946 -222159.8447 80.4233 -231449.7393 -222130.5965 80.6392 -89.2175 -50.0962 537200.0119 7.4246 7.0151 PRESSURE: 15160 -35.7841 50.6611 -44.205 25.6996 143.968 -42.0519 -59.0324 15.3292 114.832 GPRESSURE: 15160 -0.666693 33.9821 -2.85593 33.9951 174.311 -25.6155 -46.0703 -25.7802 166.604 PRESSAVG: 15160 -106.571 88.5501 -7.94852 35.9077 44.9968 -70.928 -10.5801 -11.4282 46.9384 GPRESSAVG: 15160 -110.643 89.4383 -10.7417 35.6555 46.7663 -67.3968 -13.6641 -15.1262 49.4895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15160 CPU: 39.9778, 0.00254064/step Wall: 39.9778, 0.00254064/step, 0.000310523 hours remaining, 199.925781 MB of memory in use. ENERGY: 15160 282.1426 919.8519 1741.8550 37.7367 -266611.0353 32057.9789 73.3230 0.0000 9355.8414 -222142.3058 80.9942 -231498.1472 -222113.7935 80.7591 74.3386 113.4160 536742.2717 -4.8784 -4.7956 PRESSURE: 15200 -57.2635 21.4743 -47.1574 59.1471 -118.385 -22.7372 -43.9172 12.5489 21.5866 GPRESSURE: 15200 -1.92198 11.3461 -25.3538 104.024 -84.8344 6.68417 -43.4398 19.6693 50.3466 PRESSAVG: 15200 -40.0072 66.0277 -51.8724 73.685 6.36169 -72.1818 -64.1652 -23.93 36.8559 GPRESSAVG: 15200 -38.8687 70.7736 -48.345 70.6678 5.48666 -70.1166 -66.3695 -25.6184 36.9912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15200 CPU: 40.0793, 0.00253711/step Wall: 40.0793, 0.00253711/step, 0.000281901 hours remaining, 199.925781 MB of memory 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 288.1803 901.0442 1739.5428 45.6332 -266327.5210 31828.3081 81.4267 0.0000 9318.0451 -222125.3405 80.6670 -231443.3857 -222095.7649 80.6871 -51.3541 -12.1366 536939.2677 1.0701 1.2031 PRESSURE: 15240 15.748 -51.6278 -75.0872 27.8027 69.7675 -62.4695 -64.7926 -75.4955 45.6774 GPRESSURE: 15240 59.8539 -53.441 -83.4877 27.5081 116.041 -111.368 -71.2175 -45.11 82.75 PRESSAVG: 15240 -22.0257 -23.4562 2.4324 27.0693 -14.5605 -19.116 10.3729 -6.83819 45.5675 GPRESSAVG: 15240 -21.2272 -25.4063 5.60802 31.1717 -15.4008 -22.4009 7.57444 -8.72272 46.4773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15240 CPU: 40.1806, 0.00253278/step Wall: 40.1806, 0.00253278/step, 0.000253278 hours remaining, 199.925781 MB of memory in use. ENERGY: 15240 284.5373 902.9644 1735.9788 42.9688 -266450.2163 31941.1625 78.6064 0.0000 9375.7258 -222088.2722 81.1664 -231463.9980 -222059.3877 80.9817 43.7310 86.2150 536675.2745 2.9938 3.2831 PRESSURE: 15280 21.5974 38.7797 -33.7416 124.752 96.9414 -28.7687 -87.8479 -65.8335 66.2431 GPRESSURE: 15280 64.2521 59.3659 -94.2281 114.099 147.312 -25.8911 -73.8957 -16.5293 96.2143 PRESSAVG: 15280 -34.8606 21.9635 -71.5734 115.767 2.11038 -43.2724 -81.0702 -68.0493 21.5267 GPRESSAVG: 15280 -32.3177 20.7625 -74.2276 115.27 2.16521 -43.8888 -77.4497 -64.2691 18.9741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15280 CPU: 40.2814, 0.0025201/step Wall: 40.2814, 0.0025201/step, 0.000224009 hours remaining, 199.925781 MB of memory in use. ENERGY: 15280 283.6111 916.7684 1735.0934 38.4910 -266512.8118 32000.4722 77.8581 0.0000 9385.2803 -222075.2373 81.2491 -231460.5176 -222046.1497 81.0263 61.5940 102.5929 536720.4118 -3.7412 -3.7261 PRESSURE: 15320 19.5466 56.1963 -6.90339 95.3034 63.6501 17.5169 -100.834 -41.6536 -76.7322 GPRESSURE: 15320 67.1133 57.0448 -27.201 143.878 66.5023 -39.7225 -87.4356 -37.3626 -8.11213 PRESSAVG: 15320 -39.5728 -18.7154 -61.1341 43.4034 -0.721775 59.3489 -141.954 9.29774 38.1709 GPRESSAVG: 15320 -40.9395 -18.5287 -65.0135 44.1086 -0.25956 59.3731 -140.452 10.2409 39.4088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15320 CPU: 40.3828, 0.00253375/step Wall: 40.3828, 0.00253376/step, 0.00019707 hours remaining, 199.914062 MB of memory in use. ENERGY: 15320 296.7245 897.5107 1747.5913 38.4238 -266508.5770 31978.9692 76.0547 0.0000 9399.1847 -222074.1180 81.3695 -231473.3027 -222044.1770 81.0432 2.1548 41.8345 536892.7710 -0.7079 -0.5967 PRESSURE: 15360 -134.263 80.6655 -24.8379 32.1169 52.1407 47.439 -78.314 -22.6176 -81.6147 GPRESSURE: 15360 -99.5782 93.7979 -16.71 43.3139 70.6883 56.7246 -65.4347 -54.7492 -19.7671 PRESSAVG: 15360 -55.7583 81.9704 -16.5712 77.9976 53.3927 33.6962 -101.247 -32.8009 -29.011 GPRESSAVG: 15360 -54.3293 84.7641 -12.5059 77.1004 50.3237 38.5273 -97.2758 -37.2606 -28.3892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15360 CPU: 40.4841, 0.0025326/step Wall: 40.4841, 0.0025326/step, 0.00016884 hours remaining, 199.914062 MB of memory in use. ENERGY: 15360 287.3390 922.1127 1736.5035 42.3274 -266379.9495 31862.1746 74.6527 0.0000 9376.0987 -222078.7408 81.1696 -231454.8396 -222048.4076 81.0374 -54.5790 -16.2190 537357.5358 -10.4589 -10.7983 PRESSURE: 15400 -114.94 199.812 26.9032 127.103 -66.9697 -18.0866 27.6217 -86.3225 21.2432 GPRESSURE: 15400 -100.29 215.676 75.2722 140.729 12.4319 -2.96798 -0.591583 -107.014 44.7232 PRESSAVG: 15400 -42.8047 84.4394 13.4403 6.73792 82.7307 -59.7815 -7.65674 -130.771 -31.9935 GPRESSAVG: 15400 -44.5428 83.2781 16.8974 6.1553 84.662 -63.2642 -15.2535 -129.332 -31.4014 TIMING: 15400 CPU: 40.5858, 0.0025435/step Wall: 40.5858, 0.0025435/step, 0.000141306 hours remaining, 199.914062 MB of memory in use. ENERGY: 15400 291.5810 946.8826 1731.7464 39.5386 -266538.9685 31919.1992 73.7211 0.0000 9475.8325 -222060.4670 82.0330 -231536.2995 -222032.1269 81.4715 -53.5556 -14.3784 536945.3613 2.6442 2.9059 PRESSURE: 15440 -88.9469 -12.2216 65.8547 -16.1647 -50.5311 -16.2798 98.415 -15.5972 -168.299 GPRESSURE: 15440 -22.1483 44.8871 20.2733 -36.6511 -45.0999 -4.62985 113.245 2.75196 -125.259 PRESSAVG: 15440 -22.5005 93.5398 44.4759 55.1594 56.8284 -28.2349 62.7324 -59.2851 -29.9206 GPRESSAVG: 15440 -24.2298 94.2192 39.6463 57.0556 58.6146 -29.0156 70.1626 -61.17 -30.5991 TIMING: 15440 CPU: 40.6876, 0.00254459/step Wall: 40.6876, 0.00254459/step, 0.000113093 hours remaining, 199.914062 MB of memory in use. ENERGY: 15440 280.8451 907.0779 1741.9121 41.4160 -266246.6295 31786.0295 74.6658 0.0000 9354.2282 -222060.4548 80.9803 -231414.6830 -222030.3362 81.3604 -102.5922 -64.1692 537020.6001 1.4691 1.2619 PRESSURE: 15480 16.524 -50.917 -96.1598 21.3306 1.83952 -81.2495 -51.2526 -35.4664 52.4531 GPRESSURE: 15480 80.8562 -62.9782 -157.122 -13.9545 24.7996 -63.6958 -62.5404 -42.8824 89.8311 PRESSAVG: 15480 -123.577 30.1864 -27.6061 67.7162 59.2747 -83.6174 9.08679 -57.2625 66.8232 GPRESSAVG: 15480 -119.182 33.6985 -24.2619 64.0938 55.4195 -77.2283 2.97518 -58.2647 66.4507 TIMING: 15480 CPU: 40.7894, 0.0025445/step Wall: 40.7894, 0.0025445/step, 8.48167e-05 hours remaining, 199.914062 MB of memory in use. ENERGY: 15480 290.9499 902.9610 1742.4111 44.6564 -266406.6672 31931.8284 80.9315 0.0000 9345.0390 -222067.8897 80.9007 -231412.9288 -222040.1851 81.1152 23.6056 65.1623 536491.6645 0.8404 0.8961 PRESSURE: 15520 89.7962 0.889672 53.0015 68.5097 83.1523 -20.8816 112.772 32.4759 166.664 GPRESSURE: 15520 139.645 46.6751 72.2357 13.6433 115.202 -14.9719 54.5333 16.885 204.008 PRESSAVG: 15520 -11.6352 19.7273 -28.1813 95.6099 -13.1073 -19.8949 23.8857 33.7837 42.0919 GPRESSAVG: 15520 -9.85901 15.707 -27.129 92.0523 -10.6746 -21.631 21.2193 35.5002 38.1537 TIMING: 15520 CPU: 40.8905, 0.00252748/step Wall: 40.8905, 0.00252748/step, 5.61662e-05 hours remaining, 199.914062 MB of memory in use. ENERGY: 15520 284.5252 927.2031 1740.0273 41.5054 -266582.1238 32043.0130 78.1630 0.0000 9424.9289 -222042.7577 81.5923 -231467.6866 -222013.5803 81.1675 113.2043 152.9520 536264.7368 5.7831 5.8734 PRESSURE: 15560 -126.609 49.3024 -58.2162 93.1892 73.6658 -8.40462 -10.6743 38.3839 -43.6079 GPRESSURE: 15560 -110.32 71.7322 -76.7018 46.7317 91.317 9.773 -33.873 24.447 39.5002 PRESSAVG: 15560 -104.159 17.2607 -58.0307 76.7791 26.881 -29.9562 -3.68601 19.4131 14.6499 GPRESSAVG: 15560 -105.63 22.6911 -56.8655 79.6194 26.6701 -38.4529 -2.32606 23.8812 16.6349 TIMING: 15560 CPU: 40.9922, 0.00254382/step Wall: 40.9922, 0.00254382/step, 2.82646e-05 hours remaining, 199.914062 MB of memory in use. ENERGY: 15560 286.9179 917.1329 1732.4820 40.1923 -266418.1769 31943.6106 71.6523 0.0000 9406.9645 -222019.2245 81.4368 -231426.1889 -221989.1526 81.3366 -32.1835 6.8324 536509.8401 -20.8761 -20.7749 PRESSURE: 15600 43.281 38.578 -181.006 33.8945 -129.085 -69.3657 -164.527 -45.6894 -31.8945 GPRESSURE: 15600 63.9452 32.8943 -205.429 61.7331 -101.55 -37.5507 -130.689 -43.4084 42.2129 PRESSAVG: 15600 -32.1072 59.4004 -115.824 88.1349 11.4212 -64.9457 -81.2543 -29.8245 83.0589 GPRESSAVG: 15600 -35.8715 58.2292 -120.207 87.1764 12.5016 -59.2917 -77.0095 -32.0601 85.5193 TIMING: 15600 CPU: 41.0933, 0.00252815/step Wall: 41.0933, 0.00252815/step, 0 hours remaining, 199.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15600 287.2055 932.1941 1729.9454 40.9599 -266337.6501 31859.9112 75.7305 0.0000 9407.4980 -222004.2055 81.4414 -231411.7034 -221975.7187 81.4318 -39.2327 1.5361 536667.7037 20.7910 20.7165 TCL: Setting parameter langevintemp to 85 TCL: Setting parameter langevinpistontemp to 85 TCL: Running for 600 steps PRESSURE: 15600 47.1012 38.3288 -180.764 33.6451 -129.527 -70.9059 -164.285 -47.2298 -32.6914 GPRESSURE: 15600 63.8493 32.6743 -205.299 61.5128 -101.653 -37.5578 -130.559 -43.4156 42.2871 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 287.2055 932.1941 1729.9454 40.9599 -266337.6495 31859.9112 75.7305 0.0000 9407.2103 -222004.4925 81.4389 -231411.7028 -221975.8330 81.4389 -38.3724 1.4945 536667.7037 -38.3724 1.4945 PRESSURE: 15640 -85.8497 30.5191 12.0448 -34.5616 -3.94028 -125.358 -47.2119 -104.981 -38.5242 GPRESSURE: 15640 0.246203 38.7514 1.87388 -43.5656 -16.4607 -88.8981 -90.0552 -86.1269 8.47088 PRESSAVG: 15640 33.3473 32 -16.7888 -2.75928 -7.30173 -4.66182 -36.921 12.3849 -25.1355 GPRESSAVG: 15640 36.6319 28.4941 -18.4339 -4.90146 -12.3446 -4.74131 -39.834 9.83809 -23.0573 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15640 CPU: 41.2007, 0.00254084/step Wall: 41.2007, 0.00254084/step, 0.000395241 hours remaining, 199.914062 MB of memory in use. ENERGY: 15640 283.9590 931.0806 1737.7644 40.8926 -266339.9004 31806.3793 81.0152 0.0000 9463.4820 -221995.3273 81.9261 -231458.8093 -221964.1479 81.6401 -42.7714 -2.5812 536780.8367 0.3033 0.4100 PRESSURE: 15680 -59.7114 96.988 -20.3368 -5.9503 -127.318 14.209 -98.8281 58.7229 22.0662 GPRESSURE: 15680 -18.9051 107.602 -21.0525 10.3802 -103.788 7.28427 -106.633 19.1355 72.345 PRESSAVG: 15680 -16.0151 48.0919 -28.5485 -44.3555 -9.77853 -55.1245 -107.074 -23.9268 46.704 GPRESSAVG: 15680 -16.2048 47.5175 -29.4635 -40.0194 -6.81863 -61.5033 -103.308 -20.9966 42.9588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15680 CPU: 41.3017, 0.002525/step Wall: 41.3017, 0.002525/step, 0.000364722 hours remaining, 199.914062 MB of memory in use. ENERGY: 15680 296.0841 918.7579 1738.0990 38.0392 -266254.4790 31794.7917 76.2259 0.0000 9420.7558 -221971.7254 81.5562 -231392.4812 -221942.6028 81.7565 -54.9879 -16.7827 536897.3141 6.9701 6.6451 PRESSURE: 15720 -108.451 81.0936 -53.7774 -38.5494 -158.259 19.4219 -151.897 46.2293 -163.923 GPRESSURE: 15720 -71.4041 68.9612 -64.7149 -44.8886 -113.545 52.3864 -138.462 49.0524 -122.793 PRESSAVG: 15720 -84.2143 41.898 -38.3081 -72.1345 10.4186 -13.1094 -121.032 25.307 30.26 GPRESSAVG: 15720 -82.9784 37.7116 -35.9123 -73.471 6.64181 -8.42999 -123.847 21.1098 32.7939 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15720 CPU: 41.4032, 0.00253788/step Wall: 41.4032, 0.00253788/step, 0.000338385 hours remaining, 199.914062 MB of memory in use. ENERGY: 15720 290.0892 901.4815 1746.9453 40.6532 -266228.7082 31747.8024 72.8788 0.0000 9464.7143 -221964.1434 81.9368 -231428.8577 -221932.6687 81.6847 -143.5443 -102.5806 537608.3631 -14.5119 -14.5142 PRESSURE: 15760 -78.4538 103.854 -31.957 15.5974 122.534 57.3941 -76.6666 58.1728 4.26628 GPRESSURE: 15760 -28.0541 112.373 23.4278 39.5502 132.884 39.9556 -109.667 33.7484 59.1792 PRESSAVG: 15760 -16.7091 149.218 -44.5238 47.3111 47.4619 20.0837 -119.98 35.0586 2.29701 GPRESSAVG: 15760 -21.1496 153.155 -43.2431 48.5394 51.1709 18.9591 -117.554 39.599 2.98445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15760 CPU: 41.5044, 0.00253184/step Wall: 41.5044, 0.00253184/step, 0.000309447 hours remaining, 199.914062 MB of memory in use. ENERGY: 15760 285.9355 935.3198 1743.7817 45.6143 -266437.8664 31963.1227 72.4145 0.0000 9446.0608 -221945.6172 81.7753 -231391.6780 -221916.2555 81.7461 16.1156 54.6696 537118.3143 11.0166 11.0019 PRESSURE: 15800 -68.7706 133.32 2.97551 92.1817 4.63663 -69.0676 -14.6573 -76.8236 -34.2979 GPRESSURE: 15800 -17.4224 174.814 31.6837 78.402 40.6655 -7.93972 -45.6022 -102.05 -1.84605 PRESSAVG: 15800 -65.0381 105.419 -22.0268 34.0429 36.0107 15.5368 -47.0979 7.15828 28.4532 GPRESSAVG: 15800 -61.8437 104.948 -22.8109 34.7351 36.4222 16.4703 -48.9033 10.4657 24.4268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15800 CPU: 41.6062, 0.00254334/step Wall: 41.6062, 0.00254334/step, 0.000282593 hours remaining, 199.914062 MB of memory in use. ENERGY: 15800 304.3953 903.3750 1743.2828 43.6152 -266295.9455 31834.9386 77.0052 0.0000 9475.9290 -221913.4045 82.0338 -231389.3335 -221883.9559 81.9863 -32.8106 7.1323 536871.5311 -0.1914 -0.3316 PRESSURE: 15840 -92.9913 49.8214 -35.2321 27.8954 34.7466 -43.7876 -70.4908 -50.3785 -54.7941 GPRESSURE: 15840 -71.8802 107.596 -74.6457 3.71775 70.3947 -56.6097 -15.1989 -89.0131 8.00727 PRESSAVG: 15840 -64.6322 76.5349 -25.5731 53.911 11.1514 -24.1644 -49.5501 -30.272 42.2882 GPRESSAVG: 15840 -68.0436 80.0415 -27.9063 53.8756 11.2859 -27.0864 -50.0057 -35.2755 45.3416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15840 CPU: 41.7076, 0.00253427/step Wall: 41.7076, 0.00253427/step, 0.000253427 hours remaining, 199.914062 MB of memory in use. ENERGY: 15840 290.7326 918.1103 1732.5201 41.5662 -266284.1457 31856.3190 74.4434 0.0000 9464.9437 -221905.5104 81.9387 -231370.4541 -221874.2270 81.6761 -37.6796 2.1739 536871.2668 -3.7309 -3.8053 PRESSURE: 15880 -290.587 117.297 -26.8299 116.814 -161.304 -3.81182 -31.7073 26.7448 -72.4299 GPRESSURE: 15880 -248.23 134.931 -52.1917 84.4281 -104.998 -49.4212 -59.1714 30.0681 -58.4679 PRESSAVG: 15880 -127.458 106.448 8.68618 95.7837 58.2543 -68.7257 -13.5119 -58.1565 98.5159 GPRESSAVG: 15880 -125.024 105.091 8.9294 93.4352 60.1913 -62.0996 -12.7995 -60.9026 94.8606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15880 CPU: 41.8087, 0.00252804/step Wall: 41.8087, 0.00252804/step, 0.000224715 hours remaining, 199.914062 MB of memory in use. ENERGY: 15880 291.0044 907.5202 1737.9487 38.8898 -266130.2796 31699.6490 70.8381 0.0000 9484.6033 -221899.8261 82.1089 -231384.4294 -221868.6735 82.0551 -174.7738 -137.2319 537465.6404 9.7708 10.0094 PRESSURE: 15920 -143.859 69.0623 -132.898 60.2011 -55.8986 -80.9577 -72.513 -77.0386 -18.823 GPRESSURE: 15920 -116.059 82.1202 -52.9329 77.1304 5.01421 -120.519 -121.003 -36.8453 11.4395 PRESSAVG: 15920 -33.4338 65.6175 4.84597 51.5114 22.1198 -43.8506 32.0878 -18.4808 28.1915 GPRESSAVG: 15920 -32.7547 67.1761 5.70832 52.1416 19.8612 -47.6909 33.0565 -12.6067 29.6276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15920 CPU: 41.9103, 0.00253994/step Wall: 41.9103, 0.00253994/step, 0.000197551 hours remaining, 199.914062 MB of memory in use. ENERGY: 15920 289.2194 920.1244 1739.1402 44.2154 -266379.7162 31903.6749 72.6722 0.0000 9536.4733 -221874.1965 82.5580 -231410.6698 -221843.4229 82.1126 -72.8602 -33.2019 537155.8185 5.6258 5.5780 PRESSURE: 15960 -163.402 137.827 11.6471 103.849 -7.90676 55.0392 100.393 13.4774 -50.9081 GPRESSURE: 15960 -127.13 89.1956 -24.9563 131.492 19.6697 65.1169 83.5796 42.8786 0.143167 PRESSAVG: 15960 -39.2942 87.3411 -34.7297 70.217 -7.52016 -28.5593 47.2146 -47.3859 52.0238 GPRESSAVG: 15960 -41.503 87.4569 -34.2187 74.2249 -2.68241 -26.8162 46.6553 -55.7742 49.4981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15960 CPU: 42.0118, 0.00253702/step Wall: 42.0118, 0.00253702/step, 0.000169135 hours remaining, 199.925781 MB of memory in use. ENERGY: 15960 293.9666 918.9154 1740.5433 39.4534 -266330.0410 31946.1292 75.2413 0.0000 9454.7163 -221861.0753 81.8502 -231315.7917 -221829.2864 82.1906 -74.0723 -35.7724 536834.0762 1.7365 1.7709 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES PRESSURE: 16000 -166.842 -28.7438 -95.8495 -7.64694 -151.663 12.279 -11.862 -13.5687 -87.5128 GPRESSURE: 16000 -157.416 -41.7179 -122.201 4.17668 -126.529 -14.0029 -2.11411 5.60797 -3.80283 PRESSAVG: 16000 -66.8147 -8.08071 -13.7158 -21.8822 28.2814 32.2419 76.0918 -9.67622 68.2478 GPRESSAVG: 16000 -67.0082 -15.9187 -14.9682 -15.8633 23.2043 35.9561 75.7388 -2.57741 73.0399 TIMING: 16000 CPU: 42.1423, 0.00326299/step Wall: 42.1423, 0.00326299/step, 0.000181277 hours remaining, 199.925781 MB of memory 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 293.1380 926.6015 1733.6786 42.9190 -266271.1472 31854.5656 78.8453 0.0000 9502.7075 -221838.6918 82.2657 -231341.3993 -221808.9477 82.2430 -135.3390 -95.9161 536950.4004 9.9048 9.7453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16040 -133.782 1.80767 -101.503 53.283 -56.3114 -24.094 -24.9834 1.64067 -83.5778 GPRESSURE: 16040 -90.1874 -4.91752 -76.5799 76.6746 -15.6282 -101.055 -26.8408 11.9629 -52.9431 PRESSAVG: 16040 -31.2535 17.4685 -75.671 55.2638 -2.42552 -12.5693 3.3045 -13.0178 49.6094 GPRESSAVG: 16040 -27.3183 24.6712 -75.3261 48.7597 -2.53112 -16.2005 0.4163 -16.8528 46.7045 TIMING: 16040 CPU: 42.2498, 0.00268742/step Wall: 42.2498, 0.00268742/step, 0.000119441 hours remaining, 199.925781 MB of memory in use. ENERGY: 16040 292.3591 922.1292 1734.1028 42.6733 -266183.0490 31786.4609 74.4831 0.0000 9508.9337 -221821.9069 82.3196 -231330.8407 -221790.2227 82.1631 -91.2238 -52.9196 536751.2032 5.3101 5.6183 PRESSURE: 16080 -108.511 96.3574 27.7394 136.628 -21.7952 -41.8945 72.2923 -22.4348 35.0485 GPRESSURE: 16080 -82.7782 168.452 46.2936 82.5642 24.5856 -60.4243 10.0387 14.5059 77.2152 PRESSAVG: 16080 -34.9192 43.0452 0.280427 93.119 -29.0446 -31.6131 63.484 -3.93902 76.6575 GPRESSAVG: 16080 -37.0195 38.5014 2.0496 93.4009 -26.9644 -34.9632 67.7939 2.7255 76.5622 TIMING: 16080 CPU: 42.3508, 0.00252458/step Wall: 42.3508, 0.00252458/step, 8.41527e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 16080 285.2885 916.1766 1735.0942 39.5402 -266222.9247 31839.7463 70.3725 0.0000 9540.6722 -221796.0342 82.5943 -231336.7065 -221766.3999 82.5102 -31.7525 6.3409 536738.7645 4.2312 4.1928 PRESSURE: 16120 -149.124 -28.5788 -21.3939 -48.6718 72.0636 61.5034 -34.5779 75.8002 41.4373 GPRESSURE: 16120 -142.041 4.08939 -43.6532 -47.0616 131.274 25.4743 -41.2709 77.8786 101.101 PRESSAVG: 16120 -63.7125 -10.6373 -62.9416 -4.19192 53.1192 -7.20107 -44.6475 8.92391 -4.782 GPRESSAVG: 16120 -63.1048 -1.51305 -59.1764 -12.6324 51.0338 -8.06938 -48.3564 4.59675 -3.76188 TIMING: 16120 CPU: 42.4524, 0.00253996/step Wall: 42.4523, 0.00253996/step, 5.64435e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 16120 306.3984 915.1223 1737.2880 43.0116 -266378.5775 31970.8300 71.4859 0.0000 9557.6193 -221776.8219 82.7410 -231334.4412 -221745.8775 82.6086 -11.8744 30.1114 536743.4217 -5.1251 -5.2776 PRESSURE: 16160 -126.82 104.066 82.9685 53.0903 -65.5985 -65.4304 35.6711 -44.1409 -189.89 GPRESSURE: 16160 -98.8265 185.316 107.436 3.64122 -15.2503 -46.6496 -36.6147 -19.9646 -152.092 PRESSAVG: 16160 -40.6416 80.698 11.5545 45.3238 46.9955 -25.7967 -25.7141 -12.2357 -7.75967 GPRESSAVG: 16160 -40.823 80.006 8.15354 48.1795 48.1593 -27.3412 -23.7602 -11.9583 -8.61162 TIMING: 16160 CPU: 42.5532, 0.00252089/step Wall: 42.5532, 0.00252089/step, 2.80099e-05 hours remaining, 199.925781 MB of memory in use. ENERGY: 16160 285.6288 919.9633 1740.9185 41.4309 -266036.3750 31700.2943 77.1521 0.0000 9544.6664 -221726.3206 82.6289 -231270.9870 -221696.0829 82.6823 -127.4363 -88.7229 537154.8306 -0.4686 -0.4251 PRESSURE: 16200 -16.9592 63.2097 -20.4289 27.9721 44.3514 -0.258495 -68.1861 19.4324 71.3146 GPRESSURE: 16200 13.2901 92.3059 -54.7517 4.14732 97.4549 -38.9357 -69.9626 64.6659 107.379 PRESSAVG: 16200 -30.326 44.4934 -37.5892 -8.67046 21.8731 -26.6334 -91.8476 -3.32899 42.4621 GPRESSAVG: 16200 -31.1945 40.527 -39.3409 -6.65718 24.7435 -16.243 -91.387 -4.65856 40.8782 TIMING: 16200 CPU: 42.654, 0.00252063/step Wall: 42.654, 0.00252063/step, 0 hours remaining, 199.925781 MB of memory in use. ENERGY: 16200 298.3365 933.1086 1736.8697 41.7273 -266285.8452 31884.7693 75.3683 0.0000 9579.9568 -221735.7088 82.9344 -231315.6656 -221706.6651 82.8272 32.9023 72.7079 536576.1146 11.3364 11.4758 TCL: Setting parameter langevintemp to 86 TCL: Setting parameter langevinpistontemp to 86 TCL: Running for 600 steps PRESSURE: 16200 -18.9313 60.8528 -18.5732 25.6151 43.5236 -0.0134023 -66.3304 19.6774 72.3838 GPRESSURE: 16200 13.2552 92.3922 -54.7537 4.23362 97.325 -39.072 -69.9646 64.5297 107.353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 16200 298.3365 933.1086 1736.8697 41.7273 -266285.8451 31884.7693 75.3683 0.0000 9579.6632 -221736.0022 82.9319 -231315.6654 -221706.6661 82.9319 32.3254 72.6442 536576.1146 32.3254 72.6442 PRESSURE: 16240 59.3042 -53.7783 -2.1488 -60.6099 100.304 59.9685 -34.1203 67.8457 78.1485 GPRESSURE: 16240 97.3183 -26.9987 9.00213 -100.122 152.45 68.4175 -13.1332 96.8021 110.469 PRESSAVG: 16240 -17.3075 70.1671 -15.1758 59.2753 31.7677 59.0198 -45.4494 74.0608 -45.7394 GPRESSAVG: 16240 -17.5425 69.2996 -9.8283 60.5197 29.3264 53.12 -50.8916 76.5349 -43.3729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16240 CPU: 42.7613, 0.00253523/step Wall: 42.7613, 0.00253523/step, 0.000394369 hours remaining, 199.925781 MB of memory in use. ENERGY: 16240 289.8432 927.3258 1736.7956 43.2543 -266324.5187 31970.4181 70.5096 0.0000 9558.3485 -221728.0235 82.7474 -231286.3720 -221697.6105 82.8750 79.2523 120.0791 536610.9055 -10.4264 -10.5296 LDB: ============= START OF LOAD BALANCING ============== 46.404 LDB: ============== END OF LOAD BALANCING =============== 46.4041 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46.4057 PRESSURE: 16280 -125.906 -2.62677 -32.0797 -10.228 -153.098 -0.676826 -72.9106 -11.1669 -85.4038 GPRESSURE: 16280 -80.9704 -22.9844 5.45022 11.2973 -109.293 -31.588 -118.151 0.159756 -50.3859 PRESSAVG: 16280 24.2373 -29.0065 -77.3512 -32.153 -63.1103 -14.1597 -114.535 -21.5147 46.2994 GPRESSAVG: 16280 26.3053 -26.9145 -81.2 -34.3138 -62.7795 -13.0553 -109.314 -19.937 44.105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16280 CPU: 42.865, 0.00259348/step Wall: 42.865, 0.00259348/step, 0.000374614 hours remaining, 199.613281 MB of memory in use. ENERGY: 16280 290.3057 942.3638 1737.8109 46.1399 -266069.2493 31719.8253 73.8120 0.0000 9544.7426 -221714.2491 82.6296 -231258.9917 -221684.4428 82.9731 -121.4695 -80.2163 537148.8500 2.4755 2.5436 PRESSURE: 16320 -146.925 40.8707 -104.646 46.6899 64.9939 -16.3904 -108.141 -3.33852 107.197 GPRESSURE: 16320 -120.989 21.8053 -80.7307 66.0902 83.514 -53.203 -126.049 71.2322 193.162 PRESSAVG: 16320 -106.549 59.4764 -12.3226 55.9494 38.9607 -3.05689 -39.5044 1.1956 99.8693 GPRESSAVG: 16320 -105.602 57.7645 -5.577 58.0927 35.9872 -5.62464 -47.184 2.37788 101.828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16320 CPU: 42.9667, 0.0025406/step Wall: 42.9667, 0.0025406/step, 0.000338747 hours remaining, 199.613281 MB of memory in use. ENERGY: 16320 283.7309 929.6510 1742.6505 44.1027 -266192.3950 31876.4305 75.5370 0.0000 9539.6811 -221700.6113 82.5858 -231240.2925 -221671.0083 82.9943 8.4222 51.8959 536546.1950 10.7603 10.7377 PRESSURE: 16360 -68.7877 -56.4607 -123.658 -76.0295 -2.57579 -14.2566 -85.1972 39.684 196.158 GPRESSURE: 16360 -9.32649 -71.0995 -142.31 -55.1701 61.4705 32.2346 -79.53 5.0605 191.698 PRESSAVG: 16360 -49.7149 59.0004 -80.4021 46.8465 -62.1572 -33.0761 -61.0523 -0.962453 134.787 GPRESSAVG: 16360 -50.376 59.6863 -86.2302 46.0259 -60.558 -29.8343 -54.4699 -9.20289 134.868 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16360 CPU: 43.0679, 0.00253108/step Wall: 43.0679, 0.00253108/step, 0.000309355 hours remaining, 199.613281 MB of memory in use. ENERGY: 16360 291.0775 933.5393 1748.0398 41.6822 -266229.8043 31891.4481 75.6969 0.0000 9555.0658 -221693.2546 82.7189 -231248.3204 -221662.5995 82.7744 41.5983 81.2807 536643.7209 7.6382 7.9781 LDB: ============= START OF LOAD BALANCING ============== 46.6602 LDB: Largest compute 5788 load 0.018413 is 15.6% of average load 0.117942 LDB: Average compute 0.001348 is 1.1% of average load 0.117942 LDB: TIME 46.6637 LOAD: AVG 0.117942 MAX 0.166378 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 199.613 MB LDB: TIME 46.664 LOAD: AVG 0.117942 MAX 0.166378 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 199.613 MB LDB: TIME 46.6641 LOAD: AVG 0.117942 MAX 0.166378 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 199.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 46.6659 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46.6705 PRESSURE: 16400 -100.653 98.9289 -1.67578 80.8718 -90.7533 -39.0078 30.6528 6.85212 48.7291 GPRESSURE: 16400 -32.92 137.673 31.3173 86.971 -68.8274 -15.9425 23.6525 -20.6842 76.8743 PRESSAVG: 16400 -141.451 10.9003 -55.4341 -16.2054 88.5363 -5.60174 -18.4205 52.235 60.5437 GPRESSAVG: 16400 -140.773 10.8226 -55.7517 -12.5496 90.8171 -5.27525 -20.8492 59.6344 57.767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16400 CPU: 43.1804, 0.00281282/step Wall: 43.1804, 0.00281282/step, 0.000312535 hours remaining, 198.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16400 284.3470 924.6691 1734.6039 39.6932 -266191.3079 31843.0303 75.9122 0.0000 9598.2654 -221690.7868 83.0929 -231289.0522 -221661.5615 83.1915 -47.5591 -8.2910 537168.1646 2.5430 2.6036 PRESSURE: 16440 -136.566 65.987 0.138612 32.0589 146.937 -87.3432 6.04067 -66.4436 41.9502 GPRESSURE: 16440 -104.101 24.0375 16.7593 54.7223 187.109 -62.9973 23.3614 -95.9251 90.8269 PRESSAVG: 16440 -21.9375 53.3011 2.3816 32.5346 -40.3073 -83.8665 17.3781 -49.0087 86.68 GPRESSAVG: 16440 -21.8208 54.866 1.31529 32.9668 -41.3495 -82.0571 20.4034 -50.5453 87.4945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16440 CPU: 43.2817, 0.00253215/step Wall: 43.2817, 0.00253215/step, 0.000253215 hours remaining, 198.714844 MB of memory in use. ENERGY: 16440 298.1016 935.8462 1744.9247 44.0598 -266350.3292 31955.6656 76.9072 0.0000 9621.3340 -221673.4901 83.2926 -231294.8240 -221642.0631 83.2397 17.4404 57.9449 536961.2641 8.1450 8.1081 PRESSURE: 16480 -135.282 33.1434 -42.022 -56.7619 -89.1504 35.434 -20.0756 37.5318 95.055 GPRESSURE: 16480 -79.2576 26.779 -7.17058 -38.096 -85.5149 0.940897 -16.2874 50.1093 154.399 PRESSAVG: 16480 -22.3866 40.8068 -25.083 -25.9737 19.3259 35.8421 -10.6767 41.5926 -2.84417 GPRESSAVG: 16480 -24.2413 43.8062 -26.0932 -27.9142 18.8322 32.4135 -10.0732 41.4713 -1.0115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16480 CPU: 43.3833, 0.0025408/step Wall: 43.3833, 0.0025408/step, 0.000225849 hours remaining, 198.714844 MB of memory in use. ENERGY: 16480 304.5135 920.5482 1736.2083 42.7374 -266225.7507 31865.0368 75.8186 0.0000 9609.2292 -221671.6586 83.1878 -231280.8878 -221640.4063 83.3749 -43.1257 -3.4577 536918.6842 -1.9683 -2.1402 PRESSURE: 16520 -95.2727 114.469 18.4212 42.8192 -118.627 -7.08097 19.1527 21.4937 112.731 GPRESSURE: 16520 -68.1331 123.72 -10.4078 1.59594 -83.7422 -0.857009 29.876 41.6287 162.186 PRESSAVG: 16520 -40.0163 82.3424 13.5527 -1.90226 -100.645 -25.8831 31.0589 -14.018 139.651 GPRESSAVG: 16520 -40.8785 80.2233 14.1699 -5.22371 -99.3054 -24.9041 32.0813 -14.4926 139.196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16520 CPU: 43.4845, 0.00252883/step Wall: 43.4845, 0.00252883/step, 0.000196687 hours remaining, 198.714844 MB of memory in use. ENERGY: 16520 298.5054 919.9227 1736.3161 42.6405 -266156.4192 31813.4731 76.0680 0.0000 9595.3096 -221674.1839 83.0673 -231269.4935 -221640.6325 83.1759 -33.7228 3.4371 536927.7796 -0.3369 -0.3294 PRESSURE: 16560 -121.193 113.042 86.8514 87.3519 -116.914 -98.0218 63.1501 -43.0408 56.711 GPRESSURE: 16560 -85.9087 113.281 81.6308 56.176 -85.6876 -72.1691 48.8521 -81.2543 108.956 PRESSAVG: 16560 -81.2116 83.8463 -8.24276 40.8552 16.6323 -25.3036 -24.3818 20.4351 87.4459 GPRESSAVG: 16560 -79.3709 81.4733 -4.38669 42.6261 14.6644 -27.3845 -27.4787 24.6493 86.7278 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16560 CPU: 43.5862, 0.00254251/step Wall: 43.5862, 0.00254251/step, 0.000169501 hours remaining, 198.714844 MB of memory in use. ENERGY: 16560 289.0262 933.7426 1747.2065 42.7901 -266165.1453 31807.7285 77.3967 0.0000 9616.4008 -221650.8541 83.2499 -231267.2549 -221622.0940 83.1163 -60.4655 -20.8800 536967.6488 7.6222 7.3404 PRESSURE: 16600 -155.062 76.8595 10.9837 95.7124 55.4206 -64.3586 -19.2686 -22.4226 -11.2538 GPRESSURE: 16600 -147.747 29.0868 17.1871 97.9964 105.663 -72.3151 -26.4899 -16.8963 50.7842 PRESSAVG: 16600 -42.3359 56.4616 -19.4096 48.1256 -60.5178 -46.3318 -51.0604 5.03581 86.749 GPRESSAVG: 16600 -46.1141 60.1353 -21.9416 48.2561 -60.0939 -47.7897 -52.6416 0.629936 89.4767 TIMING: 16600 CPU: 43.6879, 0.00254196/step Wall: 43.6879, 0.00254196/step, 0.00014122 hours remaining, 198.714844 MB of memory in use. ENERGY: 16600 305.2492 912.5684 1751.1154 44.0793 -266277.6743 31854.8308 73.1750 0.0000 9679.2880 -221657.3681 83.7943 -231336.6561 -221624.4111 83.5409 -36.9649 2.9001 537114.1367 -5.3682 -5.5771 PRESSURE: 16640 -16.4016 27.088 -38.8276 105.317 29.1153 -143.951 -81.2959 -91.4699 64.3433 GPRESSURE: 16640 65.9232 62.6427 -28.1503 24.3087 49.8966 -182.618 -64.7212 -33.2465 77.5429 PRESSAVG: 16640 -99.4925 26.9547 1.1974 82.402 46.5247 -122.064 -33.392 -74.904 15.3105 GPRESSAVG: 16640 -96.2465 21.9779 1.52959 83.8078 45.9313 -120.614 -31.8652 -72.2929 13.6265 TIMING: 16640 CPU: 43.7895, 0.0025419/step Wall: 43.7895, 0.0025419/step, 0.000112973 hours remaining, 198.714844 MB of memory in use. ENERGY: 16640 287.8175 932.9607 1744.5277 42.7534 -266219.6347 31857.5550 71.4475 0.0000 9624.4836 -221658.0894 83.3199 -231282.5730 -221628.3110 83.4594 25.6857 64.4542 536906.8573 -12.5525 -12.2296 PRESSURE: 16680 -105.372 -34.1486 -33.259 66.2453 54.3023 25.5013 -72.1351 62.4412 -74.6403 GPRESSURE: 16680 -75.5714 6.79111 -46.2839 55.4425 118.441 45.0259 -19.2143 70.6272 -45.2596 PRESSAVG: 16680 -67.0205 -2.31894 -8.79882 85.0187 18.8842 -37.8648 -41.0663 2.87125 41.1237 GPRESSAVG: 16680 -66.8226 1.24259 -8.54595 85.6674 21.5366 -37.9735 -41.3973 -0.786665 38.3911 TIMING: 16680 CPU: 43.8913, 0.00254422/step Wall: 43.8913, 0.00254422/step, 8.48073e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 16680 300.0257 934.6468 1733.5371 45.1300 -266124.9637 31807.9865 68.8952 0.0000 9577.3005 -221657.4419 82.9114 -231234.7424 -221628.7135 83.1262 -41.9032 -0.7967 537153.9414 -2.3376 -2.2983 PRESSURE: 16720 -4.22726 -42.4693 84.7753 67.9737 -126.685 -29.9859 63.3132 -0.874191 -78.5012 GPRESSURE: 16720 32.3539 -30.0458 102.391 60.9016 -93.4312 2.83879 23.8765 -45.9432 -29.6288 PRESSAVG: 16720 6.906 14.4686 15.6226 119.568 8.04441 -39.6764 -17.8957 -5.54136 -8.84953 GPRESSAVG: 16720 7.09509 14.7508 19.6121 114.859 7.18759 -34.408 -22.4349 -7.43455 -8.83684 TIMING: 16720 CPU: 43.993, 0.0025415/step Wall: 43.993, 0.0025415/step, 5.64778e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 16720 286.4391 933.6894 1739.8716 42.2666 -266192.6752 31822.9944 72.5020 0.0000 9654.8479 -221640.0642 83.5828 -231294.9121 -221609.8472 83.1762 -69.8046 -30.2353 537081.6930 2.0336 1.8153 PRESSURE: 16760 -63.1207 89.4237 -18.39 129.521 44.2502 -67.5225 -17.2224 -49.481 59.5063 GPRESSURE: 16760 -5.49738 114.3 -8.18015 108.775 69.1417 -83.0583 -43.8395 -71.0247 105.717 PRESSAVG: 16760 -40.3612 3.57249 52.7458 81.3985 -7.59698 -43.1136 43.3317 -18.6626 60.8757 GPRESSAVG: 16760 -38.8601 0.906874 47.5125 88.2889 -10.5564 -51.3148 47.8131 -16.679 62.2405 TIMING: 16760 CPU: 44.0951, 0.00255201/step Wall: 44.0951, 0.00255201/step, 2.83557e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 16760 277.3746 925.1785 1757.0366 39.6409 -266318.4733 31939.3801 77.6192 0.0000 9702.5871 -221599.6563 83.9960 -231302.2434 -221571.1623 83.7717 13.5453 56.4537 536393.6128 4.3058 4.2747 PRESSURE: 16800 -57.2193 -24.6401 2.83991 -11.5872 134.847 116.303 18.3999 141.527 105.363 GPRESSURE: 16800 15.9688 -10.0657 41.4126 19.7485 164.319 105.337 -13.4724 134.579 124.071 PRESSAVG: 16800 -48.5837 37.782 -30.1717 65.3401 20.5309 1.98067 -12.1691 22.669 12.731 GPRESSAVG: 16800 -47.3455 38.0361 -28.3968 66.8747 19.6479 4.82336 -15.7868 23.5392 12.0853 TIMING: 16800 CPU: 44.1966, 0.00253746/step Wall: 44.1966, 0.00253746/step, 0 hours remaining, 198.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16800 296.9193 925.9734 1736.6296 44.9627 -266383.0714 32023.0724 74.8835 0.0000 9675.6650 -221604.9656 83.7630 -231280.6306 -221571.4117 83.7954 60.9972 101.4527 536212.3641 -5.1073 -5.2041 TCL: Setting parameter langevintemp to 87 TCL: Setting parameter langevinpistontemp to 87 TCL: Running for 600 steps PRESSURE: 16800 -57.5739 -23.5758 1.39291 -10.523 133.717 116.669 16.9525 141.893 104.04 GPRESSURE: 16800 16.1093 -10.2577 41.5611 19.5564 164.446 105.281 -13.3242 134.523 124.289 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: 16800 296.9193 925.9734 1736.6296 44.9627 -266383.0706 32023.0725 74.8835 0.0000 9675.3684 -221605.2613 83.7604 -231280.6297 -221574.6568 83.7604 60.0611 101.6145 536212.3641 60.0611 101.6145 PRESSURE: 16840 12.7562 40.3342 -62.6185 -2.77222 -77.3824 105.445 -66.4118 121.265 2.51321 GPRESSURE: 16840 60.9606 31.7771 -18.672 1.54314 -10.0931 74.7963 -31.8509 133.552 11.7095 PRESSAVG: 16840 -73.5664 39.4048 -14.0658 20.3097 -41.7595 33.2115 -8.25079 51.5218 97.2839 GPRESSAVG: 16840 -74.6749 43.9828 -13.9807 13.1177 -41.3861 30.4962 -8.85385 50.3565 98.7298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16840 CPU: 44.304, 0.00254145/step Wall: 44.304, 0.00254145/step, 0.000395336 hours remaining, 198.714844 MB of memory in use. ENERGY: 16840 289.0821 926.7481 1736.7227 39.6159 -266099.3319 31759.8442 77.5716 0.0000 9696.6309 -221573.1163 83.9445 -231269.7472 -221542.4893 83.9001 -20.7043 20.8590 536222.3313 -6.0140 -5.7771 PRESSURE: 16880 -26.9878 26.532 59.8175 -18.9084 -111.408 -4.25404 41.4395 -3.43587 109.488 GPRESSURE: 16880 16.0098 -8.04566 46.2406 -38.2837 -56.9421 -11.6993 7.48365 11.751 136.235 PRESSAVG: 16880 5.46116 37.5301 44.1006 -11.5149 18.6308 26.5317 39.8793 33.1283 -30.431 GPRESSAVG: 16880 5.18323 35.8716 39.2956 -10.161 18.7131 32.2688 39.7998 31.328 -29.6628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16880 CPU: 44.4059, 0.00254786/step Wall: 44.4059, 0.00254786/step, 0.000368025 hours remaining, 198.714844 MB of memory in use. ENERGY: 16880 298.4769 899.0949 1734.5188 38.1065 -266041.4509 31795.4424 75.8540 0.0000 9653.7554 -221546.2020 83.5733 -231199.9574 -221513.9624 83.6595 -9.6358 31.7675 536663.9499 -2.1130 -1.9221 PRESSURE: 16920 -143.816 -42.1146 -59.2736 -4.96379 -148.534 -46.8924 -88.0198 -62.0555 -106.174 GPRESSURE: 16920 -94.8839 -89.0898 -41.2828 50.9983 -98.7662 -114.759 -71.0381 -33.3257 -79.6758 PRESSAVG: 16920 -55.4181 6.62025 -4.04655 -1.2514 -12.0196 -44.2857 -34.6371 -53.0243 67.607 GPRESSAVG: 16920 -56.7189 4.28929 -0.340399 -4.13165 -10.655 -43.4295 -31.7868 -52.5246 67.1459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16920 CPU: 44.5076, 0.00254374/step Wall: 44.5076, 0.00254374/step, 0.000339166 hours remaining, 198.714844 MB of memory in use. ENERGY: 16920 299.5199 902.5497 1738.5470 47.1377 -265976.0965 31715.4751 70.9265 0.0000 9699.4869 -221502.4537 83.9692 -231201.9406 -221472.6412 83.7985 -132.8417 -91.1087 537034.0990 0.0564 -0.0760 PRESSURE: 16960 -101.439 10.6824 -25.9952 76.6089 68.0645 -76.6863 -73.8489 -80.9569 53.7777 GPRESSURE: 16960 -39.5394 -7.02323 -15.3157 75.1553 124.493 -14.6732 -102.15 -121.557 59.5408 PRESSAVG: 16960 -56.1591 -19.5296 -59.1522 41.673 21.4339 -48.0698 -96.99 -61.5642 67.6876 GPRESSAVG: 16960 -55.7501 -20.8477 -58.4665 44.6685 24.2721 -50.9648 -97.7826 -59.7962 65.7225 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16960 CPU: 44.6096, 0.00254818/step Wall: 44.6096, 0.00254818/step, 0.000311444 hours remaining, 198.714844 MB of memory in use. ENERGY: 16960 285.3227 927.7287 1736.3502 39.6829 -266041.8918 31782.3461 71.8185 0.0000 9712.3141 -221486.3286 84.0802 -231198.6427 -221453.8770 84.1580 6.8011 48.1649 536798.1933 10.9875 11.4149 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: 17000 18.1283 25.0595 -70.0187 27.4717 -201.138 -14.7615 -92.0619 -9.48272 1.15264 GPRESSURE: 17000 75.1005 85.1243 -49.0012 -33.3422 -156.243 -67.6397 -124.484 -16.8816 27.893 PRESSAVG: 17000 -40.1459 29.7632 -48.5493 71.8495 -6.54035 -25.679 -85.7372 -22.3492 53.3203 GPRESSAVG: 17000 -38.4248 34.8702 -45.1534 68.3583 -9.27827 -28.6708 -88.3067 -21.1691 54.2648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17000 CPU: 44.772, 0.00405944/step Wall: 44.772, 0.00405943/step, 0.000451048 hours remaining, 198.714844 MB of memory in use. ENERGY: 17000 294.3696 915.1132 1744.8957 42.6931 -265986.0034 31754.2376 76.3999 0.0000 9709.3623 -221448.9320 84.0547 -231158.2943 -221417.6096 84.2352 -60.6192 -17.7500 536753.5581 2.2113 2.1873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 PRESSURE: 17040 -81.8032 -83.3946 -74.2705 -117.342 -109.924 -30.6798 -34.4405 -14.0616 -39.3191 GPRESSURE: 17040 0.887353 -82.0948 -21.7148 -117.575 -98.2881 -43.5492 -50.094 15.0846 -12.0189 PRESSAVG: 17040 5.85765 -12.131 -1.75358 -31.0581 -86.9894 -6.0027 4.24653 6.00529 57.04 GPRESSAVG: 17040 6.82469 -14.5026 -1.64537 -29.4815 -86.8907 0.799328 5.21107 0.000694356 56.0553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17040 CPU: 44.8774, 0.0026367/step Wall: 44.8774, 0.0026367/step, 0.00026367 hours remaining, 198.714844 MB of memory in use. ENERGY: 17040 291.2655 915.4103 1741.9810 44.8209 -266035.4092 31783.3283 77.6664 0.0000 9751.5715 -221429.3652 84.4201 -231180.9368 -221399.4562 84.4217 -77.0155 -36.4732 537003.9938 -8.0306 -8.0036 PRESSURE: 17080 -74.1941 -54.5361 -52.9211 -102.983 -193.842 -34.7743 5.26571 -21.4625 15.7558 GPRESSURE: 17080 -35.6012 -75.8765 -46.9494 -74.8256 -153.145 -43.2942 -28.6963 -29.271 52.796 PRESSAVG: 17080 17.4484 33.5829 -107.67 -11.527 -56.0161 -20.442 -53.6563 -4.66799 43.4225 GPRESSAVG: 17080 16.7054 29.3378 -111.258 -13.7376 -54.2203 -24.2089 -50.2088 1.45156 42.4589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17080 CPU: 44.9787, 0.00253308/step Wall: 44.9787, 0.00253308/step, 0.000225163 hours remaining, 198.714844 MB of memory in use. ENERGY: 17080 289.2343 934.6484 1743.6320 40.5027 -265905.6508 31668.4538 73.4694 0.0000 9744.3395 -221411.3706 84.3575 -231155.7101 -221377.5418 84.5161 -84.0933 -45.3169 537432.2743 1.6183 1.6480 PRESSURE: 17120 196.95 110.751 11.4144 82.7414 -9.34947 37.7409 42.805 48.2317 74.0824 GPRESSURE: 17120 230.312 112.325 -19.8539 72.2533 22.8302 111.766 63.3761 21.6553 129.345 PRESSAVG: 17120 41.3145 59.038 1.42276 20.0668 -88.0812 -33.8975 39.5867 -22.8807 51.6057 GPRESSAVG: 17120 43.6965 60.2765 2.77471 23.8273 -92.7887 -32.8558 33.3882 -23.8748 53.616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17120 CPU: 45.0803, 0.00253771/step Wall: 45.0803, 0.00253771/step, 0.000197377 hours remaining, 198.714844 MB of memory in use. ENERGY: 17120 279.8216 949.5773 1735.1321 44.2407 -266168.3948 31916.0512 73.1597 0.0000 9763.7854 -221406.6267 84.5258 -231170.4121 -221375.7637 84.5236 87.2276 127.4960 536952.2925 1.6130 1.5079 PRESSURE: 17160 -7.91297 76.7906 94.722 66.6582 -76.4241 -93.5946 119.009 -101.193 -12.4556 GPRESSURE: 17160 -0.847852 110.591 48.021 51.129 -10.347 -137.616 162.608 -112.396 38.039 PRESSAVG: 17160 26.7488 78.0657 1.15227 54.9912 -50.3881 -69.2532 31.6137 -67.3957 9.18313 GPRESSAVG: 17160 23.7869 79.1656 -0.846296 55.3087 -46.6421 -70.1772 37.2044 -67.5038 8.33014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17160 CPU: 45.1818, 0.00253965/step Wall: 45.1818, 0.00253965/step, 0.00016931 hours remaining, 198.714844 MB of memory in use. ENERGY: 17160 284.9359 938.4864 1739.4157 41.6171 -265985.1472 31756.8204 73.6522 0.0000 9777.0527 -221373.1667 84.6407 -231150.2194 -221341.6742 84.4342 -32.2642 8.9480 536994.4945 -4.8187 -4.8417 PRESSURE: 17200 51.5557 -9.46766 -56.903 -14.6345 21.6675 -19.022 -50.6839 -28.9015 87.697 GPRESSURE: 17200 66.6627 -43.389 -90.4167 5.72132 66.1886 -35.0201 -42.069 -50.019 147.15 PRESSAVG: 17200 25.9599 55.9146 0.654911 52.1857 -14.0774 -53.8494 13.646 -67.1528 28.0874 GPRESSAVG: 17200 25.1178 57.543 1.50029 53.253 -16.0775 -53.2792 12.0296 -75.4744 31.3111 TIMING: 17200 CPU: 45.2842, 0.00255986/step Wall: 45.2842, 0.00255987/step, 0.000142215 hours remaining, 198.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17200 275.7474 903.1775 1746.8847 42.0586 -265978.2738 31802.7693 75.4649 0.0000 9755.8226 -221376.3489 84.4569 -231132.1715 -221343.7549 84.6377 53.6401 93.3337 536672.4690 13.3233 13.4505 PRESSURE: 17240 -119.729 69.7877 31.8619 83.7305 160.622 -109.776 11.3541 -86.4681 179.229 GPRESSURE: 17240 -76.011 104.562 28.306 106.276 199.134 -158.382 -8.16792 -83.1767 210.265 PRESSAVG: 17240 -98.3007 11.7766 30.5173 16.1838 33.5328 -55.2155 23.0685 -44.8989 44.8512 GPRESSAVG: 17240 -98.4218 9.76773 28.1067 16.7351 37.3247 -50.393 23.3661 -42.1642 41.5188 TIMING: 17240 CPU: 45.3857, 0.00253545/step Wall: 45.3856, 0.00253545/step, 0.000112686 hours remaining, 198.714844 MB of memory in use. ENERGY: 17240 289.4034 939.4993 1752.1229 43.5844 -266121.4282 31862.1487 74.1639 0.0000 9777.1246 -221383.3809 84.6413 -231160.5055 -221353.4906 84.6929 73.3741 111.1292 536505.2452 -6.6389 -6.5261 PRESSURE: 17280 -126.45 -40.6818 81.1259 -33.2331 -82.1518 59.401 61.1294 97.7131 -43.7776 GPRESSURE: 17280 -89.9999 -11.9237 73.6773 26.7125 -33.3113 53.5899 87.204 104.508 -5.05213 PRESSAVG: 17280 -68.3932 48.9027 29.4052 58.6276 33.6806 6.02451 6.95442 39.7573 53.9257 GPRESSAVG: 17280 -65.58 51.9332 26.8889 56.3544 30.3913 1.74133 8.27101 41.5369 54.4287 TIMING: 17280 CPU: 45.4868, 0.00252883/step Wall: 45.4868, 0.00252883/step, 8.42945e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 17280 295.3526 958.2736 1747.9176 44.6990 -265955.2022 31673.7278 73.8791 0.0000 9778.7522 -221382.6003 84.6554 -231161.3525 -221352.0365 84.7723 -84.1264 -42.7878 536553.4136 6.4044 6.4133 PRESSURE: 17320 -141.427 179.786 -47.3691 159.345 17.545 -63.3257 -37.947 -12.7519 -51.7219 GPRESSURE: 17320 -106.898 215.317 -74.4139 95.6192 82.3378 -61.4792 -1.24456 -10.2519 -28.2198 PRESSAVG: 17320 -39.103 78.295 10.2933 66.0927 -6.29937 -31.139 0.598146 11.835 57.527 GPRESSAVG: 17320 -42.122 78.7906 20.7643 70.6742 -4.94985 -25.4839 -5.06578 11.3189 59.0429 TIMING: 17320 CPU: 45.5886, 0.00254449/step Wall: 45.5886, 0.00254449/step, 5.65441e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 17320 284.1800 932.4064 1751.6197 39.5224 -266030.4329 31805.2066 73.9575 0.0000 9759.7103 -221383.8301 84.4906 -231143.5404 -221351.7096 84.7007 -58.5347 -17.5933 536806.5943 4.0415 3.9904 PRESSURE: 17360 -9.69111 70.6235 -50.9196 59.5117 91.6981 -78.0829 -6.08667 -19.6901 -66.3742 GPRESSURE: 17360 26.4377 69.7149 -55.3894 44.294 122.335 -68.4979 -25.6565 -58.8884 -12.258 PRESSAVG: 17360 -43.0824 48.7481 -8.36259 35.9167 84.4128 14.7233 22.9558 71.4741 -38.232 GPRESSAVG: 17360 -39.2864 48.9603 -16.6779 31.1226 80.3584 12.0276 24.8715 74.4767 -37.1381 TIMING: 17360 CPU: 45.6905, 0.00254908/step Wall: 45.6905, 0.00254908/step, 2.83231e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 17360 296.5413 924.5479 1742.1817 40.0987 -266146.7264 31881.6092 78.2165 0.0000 9776.3543 -221407.1769 84.6347 -231183.5311 -221375.1166 84.6225 5.2109 45.5049 536682.1570 1.0328 1.3113 PRESSURE: 17400 122.905 97.0245 61.0731 86.6032 -55.8081 -72.4197 101.017 -13.223 140.319 GPRESSURE: 17400 160.781 79.7694 51.9813 59.8207 -10.0466 -18.1488 85.6401 -78.6672 169.767 PRESSAVG: 17400 24.9444 64.4034 -11.2502 57.3886 -49.4756 -51.4155 36.5907 7.45183 16.6036 GPRESSAVG: 17400 23.6408 65.417 -12.7734 57.7878 -48.023 -51.4926 40.9102 0.654125 16.1401 TIMING: 17400 CPU: 45.7922, 0.00254085/step Wall: 45.7922, 0.00254085/step, 0 hours remaining, 198.714844 MB of memory in use. ENERGY: 17400 295.1437 925.1922 1745.5114 43.2481 -266228.0929 31942.8872 84.3423 0.0000 9779.9986 -221411.7694 84.6662 -231191.7680 -221379.6042 84.6134 69.1389 106.8340 536543.1124 -2.6425 -2.7474 TCL: Setting parameter langevintemp to 88 TCL: Setting parameter langevinpistontemp to 88 TCL: Running for 600 steps PRESSURE: 17400 121.714 95.4087 61.8254 84.9871 -55.1976 -72.5575 101.769 -13.3613 137.829 GPRESSURE: 17400 161.025 80.059 51.9979 60.11 -9.85396 -18.2496 85.6567 -78.7685 169.565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 17400 295.1437 925.1922 1745.5114 43.2481 -266228.0932 31942.8872 84.3423 0.0000 9779.7009 -221412.0674 84.6636 -231191.7683 -221381.5773 84.6636 68.1151 106.9122 536543.1124 68.1151 106.9122 PRESSURE: 17440 -135.432 69.8586 13.5759 25.4833 -153.204 -49.9069 16.0782 -1.31229 -12.0816 GPRESSURE: 17440 -68.3104 76.8684 -30.4474 21.2739 -146.897 -25.8348 30.6 6.55009 35.3683 PRESSAVG: 17440 20.965 63.0223 -35.5706 38.5089 -66.269 -103.08 -11.9552 -48.7698 20.1329 GPRESSAVG: 17440 20.1363 65.082 -35.1783 37.4564 -65.26 -106.085 -15.209 -46.0636 20.3383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17440 CPU: 45.8994, 0.00253366/step Wall: 45.8994, 0.00253366/step, 0.000394125 hours remaining, 198.714844 MB of memory in use. ENERGY: 17440 298.3752 927.5996 1738.9538 45.9148 -265852.3980 31618.2925 79.4306 0.0000 9748.5941 -221395.2376 84.3943 -231143.8317 -221362.3476 84.7196 -100.2391 -59.9463 536789.9794 -8.3904 -8.2618 PRESSURE: 17480 -93.2929 82.5205 68.9238 118.154 -293.17 -134.116 55.8644 -108.323 -82.8698 GPRESSURE: 17480 -66.5167 82.0257 99.4761 118.192 -242.478 -128.319 97.6279 -115.005 -36.059 PRESSAVG: 17480 27.8105 41.9494 42.1427 32.5967 -88.615 -64.8628 40.163 -26.5667 41.5185 GPRESSAVG: 17480 26.1084 40.0581 46.4091 33.303 -85.7805 -60.6957 45.171 -25.8186 41.3496 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17480 CPU: 46.0009, 0.00253813/step Wall: 46.0009, 0.00253813/step, 0.000366619 hours remaining, 198.714844 MB of memory in use. ENERGY: 17480 297.2427 928.6120 1742.6578 41.6327 -265817.3114 31569.2030 75.7135 0.0000 9811.6059 -221350.6439 84.9398 -231162.2498 -221319.1580 84.5980 -156.4443 -115.0178 536952.8260 -6.4287 -6.1075 PRESSURE: 17520 -113.896 34.5923 -109.387 110.798 105.202 -112.176 -144.616 -120.383 -213.887 GPRESSURE: 17520 -46.1688 71.7772 -171.19 74.4293 115.016 -66.5346 -92.4123 -160.134 -168.828 PRESSAVG: 17520 12.5299 37.5871 -64.3596 100.911 -53.4482 -78.51 -92.9302 -69.4625 58.3866 GPRESSAVG: 17520 14.1659 35.0993 -64.6119 100.674 -54.5295 -82.0458 -95.8454 -65.4459 58.1811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17520 CPU: 46.1022, 0.00253253/step Wall: 46.1022, 0.00253253/step, 0.000337671 hours remaining, 198.714844 MB of memory in use. ENERGY: 17520 290.6336 936.5671 1749.6648 45.8777 -265980.8586 31694.1540 72.6479 0.0000 9880.7213 -221310.5921 85.5382 -231191.3134 -221281.3843 85.0795 -74.1934 -33.3268 537039.5089 5.8228 5.9392 PRESSURE: 17560 -61.2898 27.3873 -54.4276 77.9595 -146.75 -31.0228 -69.9646 -29.3146 23.2997 GPRESSURE: 17560 -9.92455 43.5288 -65.0364 69.4522 -100.212 -51.3254 -80.4715 -21.6699 43.7243 PRESSAVG: 17560 -6.08457 38.7075 -30.9935 101.107 27.8926 -83.4991 -58.6314 -95.7678 -0.521279 GPRESSAVG: 17560 -4.65072 37.3903 -32.5443 103.224 27.1142 -85.1232 -53.7738 -94.4634 -1.01962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17560 CPU: 46.2038, 0.00253916/step Wall: 46.2038, 0.00253916/step, 0.000310342 hours remaining, 198.714844 MB of memory in use. ENERGY: 17560 299.8779 949.6901 1742.0421 41.1729 -265960.4911 31718.5465 74.7397 0.0000 9842.4408 -221291.9810 85.2068 -231134.4218 -221261.5490 85.1571 -61.5802 -22.1376 536861.7406 7.0956 7.1480 PRESSURE: 17600 -125.056 8.21821 -105.758 27.6685 24.6396 -109.622 -55.4063 -87.3332 7.11157 GPRESSURE: 17600 -112.21 -33.2439 -66.7628 54.5835 79.0922 -99.4843 -82.2638 -93.8207 57.4677 PRESSAVG: 17600 -68.2996 -10.8049 -81.2617 25.1769 37.8114 -75.0827 -67.7549 -59.4608 19.8934 GPRESSAVG: 17600 -71.0062 -5.88503 -86.0996 23.5044 37.62 -77.9175 -71.5351 -62.6901 22.793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17600 CPU: 46.3054, 0.00253915/step Wall: 46.3054, 0.00253915/step, 0.000282128 hours remaining, 198.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17600 295.6196 948.2902 1747.5263 38.0096 -265937.8634 31667.2246 75.9950 0.0000 9889.8987 -221275.2994 85.6176 -231165.1981 -221244.2579 85.1780 -31.1016 8.1165 536629.0288 -3.5316 -3.5311 PRESSURE: 17640 -29.2365 44.7375 -116.572 9.91318 6.16955 -9.39473 -51.5645 28.0515 4.70107 GPRESSURE: 17640 2.04307 -13.2652 -72.8186 50.9065 59.716 14.2985 -111.631 34.0176 38.2802 PRESSAVG: 17640 -96.1176 60.5873 -106.796 52.3021 45.7738 -40.557 -39.6065 -6.86322 77.2364 GPRESSAVG: 17640 -98.0384 56.5609 -98.8644 54.7815 48.5722 -39.0606 -43.2595 -6.02238 75.928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17640 CPU: 46.4069, 0.00253798/step Wall: 46.4069, 0.00253798/step, 0.000253798 hours remaining, 198.714844 MB of memory in use. ENERGY: 17640 291.1772 958.5424 1742.2431 41.6024 -266067.4391 31814.1361 77.4618 0.0000 9884.5092 -221257.7671 85.5710 -231142.2763 -221226.1961 85.3680 -6.1220 33.3464 536447.3173 8.9642 8.8206 PRESSURE: 17680 -35.8789 115.226 -7.73767 72.7366 -146.552 16.4229 61.7699 39.0331 -99.0984 GPRESSURE: 17680 10.6188 97.8644 -2.14362 21.9397 -98.4085 10.66 76.9909 6.37266 -70.0914 PRESSAVG: 17680 19.3897 97.638 29.0646 54.0981 -42.6715 -50.5047 88.7641 -18.3956 45.4106 GPRESSAVG: 17680 18.9054 103.093 27.9454 51.972 -44.9319 -50.0631 88.5098 -20.2626 48.3272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17680 CPU: 46.5085, 0.00253962/step Wall: 46.5085, 0.00253963/step, 0.000225744 hours remaining, 198.714844 MB of memory in use. ENERGY: 17680 284.1312 925.4992 1761.1539 41.0932 -265907.1512 31701.2073 77.3567 0.0000 9863.9913 -221252.7184 85.3933 -231116.7097 -221221.4464 85.3605 -93.8432 -52.6271 536493.3693 7.3763 7.4336 PRESSURE: 17720 -90.0563 148.436 -53.4518 126.941 -181.512 -58.0913 -8.69991 -59.3672 3.87404 GPRESSURE: 17720 -47.6841 160.713 -74.2084 94.543 -116.573 -66.8678 31.9401 -71.9133 17.0937 PRESSAVG: 17720 40.39 61.7289 -45.0275 32.7081 -27.797 -5.58368 17.9971 3.17812 41.1512 GPRESSAVG: 17720 41.2006 59.5111 -45.2552 34.7525 -26.8698 -8.35521 16.657 7.45777 39.3365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17720 CPU: 46.6094, 0.00252434/step Wall: 46.6094, 0.00252434/step, 0.000196337 hours remaining, 198.714844 MB of memory in use. ENERGY: 17720 295.5483 933.3989 1737.7180 37.5231 -265923.8249 31708.6349 74.8995 0.0000 9877.3495 -221258.7527 85.5090 -231136.1022 -221227.9446 85.4371 -89.2316 -49.0543 536568.3589 17.9147 17.8891 PRESSURE: 17760 -113.039 87.8778 26.4863 62.6737 35.7734 -20.538 61.0705 -31.0707 -122.63 GPRESSURE: 17760 -71.8669 94.5679 35.1154 52.067 85.7323 6.91281 82.2289 -84.7875 -94.4808 PRESSAVG: 17760 -28.9668 120.772 7.17806 100.562 -47.4945 -35.9448 44.3237 -39.2665 61.5212 GPRESSAVG: 17760 -28.8176 122.61 -1.2688 96.1986 -49.4576 -35.3595 52.9643 -38.6489 63.0487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17760 CPU: 46.7106, 0.00252805/step Wall: 46.7106, 0.00252805/step, 0.000168537 hours remaining, 198.714844 MB of memory in use. ENERGY: 17760 281.8419 922.9926 1728.8047 45.2824 -265966.8261 31779.4517 69.3350 0.0000 9881.0487 -221258.0693 85.5410 -231139.1180 -221224.7201 85.4124 -66.6317 -26.8718 536859.4939 -4.9800 -5.0755 PRESSURE: 17800 -105.212 16.221 -69.409 -1.79871 174.509 -26.5845 -81.7763 -36.104 -8.71128 GPRESSURE: 17800 -69.7196 2.74639 -82.4022 -44.45 234.466 39.1486 -82.3212 -50.1229 10.552 PRESSAVG: 17800 -48.9856 54.9284 24.0365 30.7612 105.377 -16.8408 36.0809 -32.3068 -30.1495 GPRESSAVG: 17800 -50.1828 56.1333 30.0095 30.4545 106.876 -12.8917 27.8894 -40.5844 -30.6941 TIMING: 17800 CPU: 46.8122, 0.00254016/step Wall: 46.8122, 0.00254016/step, 0.00014112 hours remaining, 198.714844 MB of memory in use. ENERGY: 17800 289.3054 961.6691 1749.5281 39.7969 -266162.7367 31926.7060 68.7453 0.0000 9913.9459 -221213.0401 85.8258 -231126.9860 -221182.4163 85.5523 20.1950 58.4328 536305.3081 8.7474 8.6664 PRESSURE: 17840 -102.658 11.4334 -47.431 37.8668 185.626 84.3323 -102.346 99.1932 -12.5166 GPRESSURE: 17840 -68.8707 8.4114 -55.0518 64.1639 226.193 83.3398 -72.4934 100.272 34.5728 PRESSAVG: 17840 -55.1758 55.2419 1.09102 58.7239 35.4674 -58.9722 -33.869 -54.1552 -38.5438 GPRESSAVG: 17840 -51.1734 51.5678 1.96695 64.0302 31.8426 -59.9267 -25.5814 -49.0039 -38.9674 TIMING: 17840 CPU: 46.9139, 0.0025422/step Wall: 46.9139, 0.0025422/step, 0.000112987 hours remaining, 198.714844 MB of memory in use. ENERGY: 17840 300.4355 942.9835 1740.1202 44.9092 -266007.6858 31857.8079 78.4206 0.0000 9844.2772 -221198.7316 85.2227 -231043.0088 -221167.0049 85.5952 23.4839 63.9651 536630.0746 -19.4174 -19.4327 PRESSURE: 17880 -106.397 16.7301 39.1805 61.5721 -55.9978 -16.9295 -50.2818 -2.60538 -106.882 GPRESSURE: 17880 -58.9211 -12.0883 41.034 75.5082 -25.5691 -26.6543 -95.4841 -2.45515 -57.3892 PRESSAVG: 17880 -52.1499 52.9887 -13.7637 89.7596 80.6652 48.7278 -93.7264 66.7502 -33.0512 GPRESSAVG: 17880 -54.0551 50.5442 -7.05971 85.4559 83.6369 48.0566 -99.2729 65.7852 -34.8006 TIMING: 17880 CPU: 47.0154, 0.00253907/step Wall: 47.0154, 0.00253907/step, 8.46356e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 17880 296.8658 932.7816 1736.5233 43.6410 -265776.4668 31624.3990 80.1712 0.0000 9884.1364 -221177.9484 85.5677 -231062.0848 -221147.2375 85.5648 -89.7589 -47.2931 536999.7304 -1.5120 -1.7396 PRESSURE: 17920 129.191 23.1909 48.8594 83.3609 0.476787 -18.3866 1.51375 1.94349 174.342 GPRESSURE: 17920 149.272 -23.2337 19.0099 103.313 48.4717 33.0543 -8.67318 -6.93236 220.32 PRESSAVG: 17920 34.0132 -0.890296 -30.1191 52.4066 -21.5945 -23.1007 -94.4767 -7.19348 28.0793 GPRESSAVG: 17920 34.9352 2.13542 -34.979 51.4529 -22.082 -20.7154 -95.4492 -8.5221 27.791 TIMING: 17920 CPU: 47.1164, 0.0025248/step Wall: 47.1164, 0.0025248/step, 5.61066e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 17920 284.4503 939.1798 1754.0049 43.9049 -266095.6931 31927.1765 72.3894 0.0000 9941.6269 -221132.9604 86.0654 -231074.5873 -221100.5761 85.9586 101.3366 139.3547 536544.7245 13.4993 13.5481 PRESSURE: 17960 23.8798 -29.5509 -80.3479 26.3476 -71.2184 -115.992 -106.404 -61.6525 94.2943 GPRESSURE: 17960 80.0022 -30.7254 -77.1363 -30.533 -22.3305 -86.1663 -106.058 -83.2731 114.742 PRESSAVG: 17960 -12.7444 -19.6395 -22.6922 44.9237 17.729 -49.9936 -64.1613 -16.8272 54.0644 GPRESSAVG: 17960 -14.5642 -27.3907 -29.6421 48.4737 15.5925 -51.2815 -59.7664 -13.1249 57.9311 TIMING: 17960 CPU: 47.218, 0.00253889/step Wall: 47.218, 0.00253889/step, 2.82099e-05 hours remaining, 198.714844 MB of memory in use. ENERGY: 17960 298.2907 919.7369 1746.0310 45.9584 -265853.1145 31764.0980 68.8456 0.0000 9851.2365 -221158.9176 85.2829 -231010.1541 -221129.1007 85.7071 15.6519 57.4714 536645.2968 19.6830 19.6531 PRESSURE: 18000 101.052 -17.6507 -23.1599 -21.4479 52.1569 -10.222 -64.2509 36.8223 54.3163 GPRESSURE: 18000 147.359 23.7663 -20.8016 -48.3765 70.991 17.7036 -64.0609 30.9592 110.894 PRESSAVG: 18000 17.3199 33.2333 -38.4481 57.6509 -49.4747 -71.917 -69.4493 -13.7738 25.1162 GPRESSAVG: 18000 18.877 35.1212 -25.9628 58.0173 -48.6598 -70.7634 -75.2532 -16.5093 23.5694 TIMING: 18000 CPU: 47.3203, 0.00255911/step Wall: 47.3203, 0.00255911/step, 0 hours remaining, 198.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 294.1092 930.1367 1747.7405 44.5942 -266092.5146 31898.8577 76.5486 0.0000 9929.0286 -221171.4990 85.9564 -231100.5276 -221142.0110 85.8595 69.1749 109.7478 536829.0930 -2.3462 -2.0712 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 101.343 -16.1827 -24.6554 -19.9799 51.3759 -10.4373 -65.7464 36.6072 55.0721 GPRESSURE: 18000 147.061 23.883 -20.8973 -48.2597 71.028 17.6776 -64.1565 30.9335 110.611 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 294.1092 930.1367 1747.7405 44.5942 -266092.5147 31898.8579 76.5486 0.0000 9928.7255 -221171.8021 85.9537 -231100.5275 -221140.2774 85.9537 69.2636 109.5668 536829.0930 69.2636 109.5668 PRESSURE: 18040 32.7077 121.747 72.8993 48.4714 27.4787 -111.566 10.3177 -68.5111 -100.845 GPRESSURE: 18040 61.4134 156.5 87.3707 13.103 76.0855 -96.7612 -22.6089 -45.8142 -62.3785 PRESSAVG: 18040 10.585 36.1364 -62.395 -8.20415 2.62258 -33.5746 -114.696 4.87774 -0.272692 GPRESSAVG: 18040 12.4932 40.8287 -70.7284 -12.3303 3.42384 -36.773 -107.773 8.83923 -3.15191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18040 CPU: 47.4457, 0.00252866/step Wall: 47.4457, 0.00252867/step, 0.000393348 hours remaining, 198.769531 MB of memory in use. ENERGY: 18040 302.2285 952.3209 1731.5556 46.3386 -265934.0366 31786.7418 81.5134 0.0000 9901.2913 -221132.0466 85.7162 -231033.3379 -221100.8836 85.9443 -13.5528 25.0401 537045.7118 4.3116 4.2550 PRESSURE: 18080 5.53989 -25.7066 -89.304 -112.948 56.5728 -12.3693 -87.6452 33.3208 54.6359 GPRESSURE: 18080 51.7008 -29.4793 -123.073 -40.1572 99.901 19.1744 -101.089 -1.32484 84.117 PRESSAVG: 18080 62.0371 49.6905 -32.5311 -29.1316 -2.79718 -56.5966 -65.7158 -6.65425 -31.7373 GPRESSAVG: 18080 63.0267 46.0745 -27.7917 -25.554 -2.90319 -50.3264 -72.3587 -6.44911 -32.8945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18080 CPU: 47.5467, 0.00252666/step Wall: 47.5467, 0.00252666/step, 0.000364962 hours remaining, 198.769531 MB of memory in use. ENERGY: 18080 290.0432 926.0800 1741.2393 45.3324 -266006.4624 31844.2182 79.8607 0.0000 9961.4602 -221118.2284 86.2371 -231079.6886 -221085.9127 86.1419 38.9162 78.5729 536785.5478 9.1675 9.0763 PRESSURE: 18120 82.1052 141.676 14.7508 -5.75522 -155.949 -154.495 64.8286 -120.431 -147.401 GPRESSURE: 18120 139.982 142.174 -14.4581 -9.87075 -126.713 -149.785 117.912 -126.706 -119.613 PRESSAVG: 18120 99.436 76.0172 26.9128 -40.8795 -72.492 -30.2723 52.712 13.1977 -6.80079 GPRESSAVG: 18120 96.1252 74.4021 17.2785 -38.7258 -70.8192 -38.481 53.6881 10.4836 -5.52646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18120 CPU: 47.6485, 0.00254452/step Wall: 47.6485, 0.00254452/step, 0.000339269 hours remaining, 198.769531 MB of memory in use. ENERGY: 18120 302.9966 921.3648 1746.9017 45.0248 -265828.2197 31680.7430 70.8750 0.0000 9952.2271 -221108.0867 86.1572 -231060.3138 -221075.7316 86.1860 -73.7482 -35.4481 537007.2536 6.7144 6.5932 PRESSURE: 18160 -153.697 102.032 -70.2992 -20.5156 -34.6256 -63.3507 -15.1439 -64.6112 -44.3859 GPRESSURE: 18160 -129.14 152.585 -93.3581 -55.8868 13.5383 -37.6806 29.6205 -68.9027 0.585061 PRESSAVG: 18160 3.08998 111.888 -55.9794 -24.1624 11.1294 -59.5221 -0.878946 -43.2171 -41.9376 GPRESSAVG: 18160 3.5804 121.432 -50.0807 -34.8559 11.6929 -59.317 0.951593 -40.2389 -43.0344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18160 CPU: 47.7503, 0.00254442/step Wall: 47.7503, 0.00254442/step, 0.000310984 hours remaining, 198.769531 MB of memory in use. ENERGY: 18160 285.6567 954.9564 1753.8820 42.5562 -265880.3904 31693.1352 70.9188 0.0000 9984.2836 -221095.0015 86.4347 -231079.2851 -221065.6586 86.2027 -77.5694 -38.3388 536779.3571 -9.2394 -9.2537 PRESSURE: 18200 -97.7347 92.5822 7.65514 53.5963 -128.217 3.12347 61.961 -5.56475 -200.925 GPRESSURE: 18200 -70.3188 128.379 35.1644 28.326 -111.223 -35.8494 43.2051 29.6944 -120.933 PRESSAVG: 18200 27.2313 84.1541 9.47327 4.30492 7.34994 -27.6469 64.3539 -36.8296 -22.5903 GPRESSAVG: 18200 26.3467 79.2766 6.02008 11.125 5.60733 -24.7024 66.9542 -39.6836 -20.341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18200 CPU: 47.8523, 0.00255114/step Wall: 47.8523, 0.00255114/step, 0.00028346 hours remaining, 198.769531 MB of memory in use. ENERGY: 18200 297.1681 946.7985 1743.1836 43.0864 -265774.3629 31544.0630 76.5540 0.0000 10045.4578 -221078.0514 86.9643 -231123.5091 -221046.6751 86.1886 -142.2921 -100.8248 536799.8842 3.9970 3.8710 PRESSURE: 18240 -159.552 65.6439 44.5167 94.7053 -107.139 9.9309 73.9302 18.4203 -129.602 GPRESSURE: 18240 -115.489 73.9061 61.4573 149.501 -68.6049 44.6849 49.4291 25.916 -92.1317 PRESSAVG: 18240 -26.4353 62.5837 -66.3019 66.4144 0.848726 -69.5321 -26.8302 -66.0769 16.369 GPRESSAVG: 18240 -27.4317 57.8914 -68.7795 69.7933 0.767888 -72.4839 -25.9256 -66.691 17.8254 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18240 CPU: 47.9545, 0.00255369/step Wall: 47.9545, 0.00255369/step, 0.000255369 hours remaining, 198.769531 MB of memory in use. ENERGY: 18240 299.1540 946.0318 1748.1919 45.8202 -265777.9494 31607.0950 77.9302 0.0000 9975.1587 -221078.5675 86.3557 -231053.7262 -221046.2313 86.2676 -132.0976 -92.0751 536593.6177 -3.0725 -2.9461 PRESSURE: 18280 -69.0513 2.5473 -39.1568 0.417215 -63.1817 -152.144 -29.019 -142.475 113.685 GPRESSURE: 18280 -2.28913 -8.10389 -28.0131 -22.0291 -48.6487 -203.042 -60.4122 -128.493 150.385 PRESSAVG: 18280 16.5814 15.228 -37.861 32.7022 -34.6857 -4.35427 -19.2761 5.46971 54.5728 GPRESSAVG: 18280 19.4537 24.7579 -32.3307 26.0718 -35.852 -0.641402 -21.7779 3.35525 52.4614 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18280 CPU: 48.0569, 0.00256103/step Wall: 48.0569, 0.00256103/step, 0.000227647 hours remaining, 198.769531 MB of memory in use. ENERGY: 18280 296.6252 932.4269 1743.7461 47.3955 -265871.4441 31696.2114 78.6491 0.0000 10023.3748 -221053.0150 86.7731 -231076.3898 -221020.7689 86.4597 -6.1827 33.1490 536487.6162 12.1562 12.0211 PRESSURE: 18320 80.4481 -76.6179 -70.7769 -87.4143 43.3754 -46.5615 -106.055 -35.326 -2.42015 GPRESSURE: 18320 137.355 -69.0143 -68.2523 -81.7808 85.5347 -38.3301 -149.694 -49.1233 18.1361 PRESSAVG: 18320 10.6508 -1.51765 -34.2161 -6.89112 -37.5817 -45.7734 -44.6937 -31.7814 20.5517 GPRESSAVG: 18320 10.6417 -8.01701 -34.691 -1.52762 -35.7089 -43.8027 -46.5591 -29.9528 18.5835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18320 CPU: 48.1589, 0.00255092/step Wall: 48.1589, 0.00255092/step, 0.000198405 hours remaining, 198.769531 MB of memory in use. ENERGY: 18320 287.6171 936.7475 1750.6827 42.6977 -265868.4341 31742.2282 75.5835 0.0000 9995.2308 -221037.6465 86.5295 -231032.8773 -221006.5204 86.5116 40.4678 80.3419 536412.3624 -2.1264 -2.1612 PRESSURE: 18360 158.372 48.061 60.1897 4.6055 -95.5257 -127.932 -7.88909 -140.087 -74.6871 GPRESSURE: 18360 206.833 66.9325 89.1267 41.0983 -63.2327 -101.879 -47.5662 -185.028 -34.3962 PRESSAVG: 18360 -15.5326 35.9812 11.2687 9.47855 16.6027 -112.822 -45.98 -112.105 5.09156 GPRESSAVG: 18360 -16.2722 37.3678 9.72509 6.51974 15.808 -117.971 -49.3648 -112.107 6.80171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18360 CPU: 48.2605, 0.00253843/step Wall: 48.2605, 0.00253843/step, 0.000169229 hours remaining, 198.769531 MB of memory in use. ENERGY: 18360 294.3303 913.2919 1749.4804 41.1694 -265870.8559 31699.1730 74.0221 0.0000 10078.8188 -221020.5699 87.2531 -231099.3887 -220987.8774 86.6506 -3.9468 36.4014 536525.8740 2.0539 2.1125 PRESSURE: 18400 44.5947 -17.4421 -2.75806 -42.2266 131.091 -70.0352 -38.5408 -92.0377 26.2824 GPRESSURE: 18400 93.6842 -15.3235 -26.5985 -46.664 163.72 -28.0701 9.11567 -98.2795 66.1845 PRESSAVG: 18400 74.9826 16.2601 -26.795 -28.7671 -25.6809 -80.8483 -82.813 -99.0348 -41.7811 GPRESSAVG: 18400 71.8069 17.9887 -17.6071 -28.8441 -23.0589 -76.8861 -77.043 -100.482 -40.9889 TIMING: 18400 CPU: 48.362, 0.00253879/step Wall: 48.362, 0.00253879/step, 0.000141044 hours remaining, 198.769531 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: 18400 288.0542 946.7650 1751.5478 37.3852 -265924.0848 31808.9786 72.7974 0.0000 10012.9760 -221005.5806 86.6831 -231018.5565 -220973.3599 86.5616 67.3226 107.8629 536660.1171 2.5069 2.5863 PRESSURE: 18440 63.601 103.58 -12.9717 86.5076 -165.212 -34.4385 15.6586 -44.119 -160.041 GPRESSURE: 18440 115.064 107.712 22.974 95.2449 -146.155 -8.26831 27.7091 -37.3861 -109.135 PRESSAVG: 18440 96.5957 32.9194 30.9929 18.9622 -58.6005 -63.9756 29.2256 -79.5466 -84.2642 GPRESSAVG: 18440 100.771 34.3724 28.4486 16.5297 -60.4118 -67.5207 33.1684 -73.0835 -86.7553 TIMING: 18440 CPU: 48.4643, 0.00255536/step Wall: 48.4643, 0.00255536/step, 0.000113571 hours remaining, 198.769531 MB of memory in use. ENERGY: 18440 290.4835 940.7978 1744.5704 41.5859 -265700.6379 31573.6383 75.4952 0.0000 10058.2180 -220975.8489 87.0748 -231034.0669 -220946.9844 86.5678 -87.2175 -46.7422 536831.1161 -15.4230 -15.4654 PRESSURE: 18480 -113.664 3.72234 1.39969 -55.5838 -254.181 -43.92 72.1973 -19.3717 -149.556 GPRESSURE: 18480 -84.2198 6.98366 -1.85524 -89.2474 -222.753 -11.0057 92.7893 -0.0891401 -90.4535 PRESSAVG: 18480 33.2582 7.60758 -16.5793 -33.4581 -16.6421 -8.0351 32.4836 -6.2267 1.17699 GPRESSAVG: 18480 32.668 4.79645 -22.2768 -30.9952 -15.8538 -8.44693 28.0613 -10.0748 0.32853 TIMING: 18480 CPU: 48.5665, 0.00255537/step Wall: 48.5665, 0.00255536/step, 8.51788e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 18480 298.9450 927.9864 1747.2098 43.4860 -265506.9174 31388.3251 70.7940 0.0000 10047.1040 -220983.0670 86.9786 -231030.1710 -220948.8274 86.9835 -172.4672 -132.4755 537035.2195 5.9310 5.7142 PRESSURE: 18520 87.9182 80.9408 -15.802 25.4804 -46.2144 -50.0404 26.7838 -4.555 -59.702 GPRESSURE: 18520 133.17 67.6283 -38.5308 31.6396 -31.0814 0.494804 12.1295 -28.2737 -10.1004 PRESSAVG: 18520 13.7805 15.6232 -1.18856 -42.7066 -6.95777 -51.156 64.0324 -12.6352 13.8491 GPRESSAVG: 18520 13.5222 16.0461 -0.245038 -45.6711 -5.29972 -48.672 65.9806 -10.8835 12.0483 TIMING: 18520 CPU: 48.6686, 0.00255405/step Wall: 48.6686, 0.00255405/step, 5.67568e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 18520 287.2561 929.4680 1748.0724 40.6738 -265819.1489 31751.9963 76.3005 0.0000 10025.7131 -220959.6686 86.7934 -230985.3817 -220927.6390 86.8410 -5.9994 30.6629 536549.4747 6.8906 6.7569 PRESSURE: 18560 -15.9381 126.294 -57.2954 104.356 -110.045 -37.3102 -75.7788 9.32247 132.406 GPRESSURE: 18560 28.2194 103.936 -71.4622 87.9261 -70.0024 -37.7651 -65.607 4.24232 167.609 PRESSAVG: 18560 11.6034 75.1581 12.0127 28.4045 -47.1205 -72.4002 26.6395 -26.4115 28.952 GPRESSAVG: 18560 10.2404 76.6186 7.23569 35.2353 -49.5133 -72.5198 22.6598 -26.1955 32.0605 TIMING: 18560 CPU: 48.7709, 0.00255692/step Wall: 48.7709, 0.00255692/step, 2.84102e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 18560 286.3330 955.1064 1743.1509 39.8978 -265766.4594 31683.6426 76.1517 0.0000 10061.7064 -220920.4706 87.1050 -230982.1770 -220888.8019 87.0011 2.1410 41.9421 536705.0297 -2.1884 -2.4041 PRESSURE: 18600 -61.8389 151.087 3.16564 156.468 -13.6002 -139.792 -48.0978 -74.0712 -67.5026 GPRESSURE: 18600 -32.08 136.985 27.4418 168.362 18.615 -90.2082 -59.8736 -69.9582 -10.8192 PRESSAVG: 18600 -30.8315 92.0662 35.1556 87.8643 -1.07278 -90.8078 -4.32198 -31.3621 76.1369 GPRESSAVG: 18600 -30.7407 89.8604 42.5024 82.1721 -1.87477 -88.0876 -3.74479 -30.2328 76.5048 TIMING: 18600 CPU: 48.8727, 0.00254496/step Wall: 48.8727, 0.00254496/step, 0 hours remaining, 198.769531 MB of memory in use. ENERGY: 18600 292.6696 953.5085 1735.8042 43.3998 -265715.6845 31683.4880 76.7875 0.0000 10045.9042 -220884.1228 86.9682 -230930.0269 -220854.6409 87.0866 -47.6473 -8.0947 536705.1625 14.7442 14.6298 TCL: Setting parameter langevintemp to 90 TCL: Setting parameter langevinpistontemp to 90 TCL: Running for 600 steps PRESSURE: 18600 -65.0361 151.183 3.96123 156.564 -13.7168 -141.65 -47.3018 -75.9292 -66.0395 GPRESSURE: 18600 -32.4376 136.818 27.5175 168.194 18.5379 -90.324 -59.7974 -70.074 -11.0236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 18600 292.6696 953.5085 1735.8042 43.3998 -265715.6850 31683.4880 76.7875 0.0000 10045.5988 -220884.4286 86.9655 -230930.0274 -220853.1936 86.9655 -48.2641 -8.3078 536705.1625 -48.2641 -8.3078 PRESSURE: 18640 -285.934 112.243 25.8233 139.847 -182.781 -116.212 -25.9293 -70.8569 -118.4 GPRESSURE: 18640 -230.442 116.765 8.73471 118.062 -120.209 -126.392 -17.5209 -35.478 -113.157 PRESSAVG: 18640 -14.3758 120.775 0.0143617 139.34 -30.0548 -123.123 -52.566 -65.5332 18.0391 GPRESSAVG: 18640 -14.9205 124.893 0.215655 135.549 -31.4766 -125.049 -55.4047 -68.8731 19.8589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18640 CPU: 48.9807, 0.00255473/step Wall: 48.9807, 0.00255473/step, 0.000397403 hours remaining, 198.769531 MB of memory in use. ENERGY: 18640 295.4902 966.1205 1743.0901 44.9177 -265543.7883 31440.1756 73.6425 0.0000 10094.7781 -220885.5736 87.3913 -230980.3517 -220852.9259 87.3177 -195.7050 -154.6031 537202.7754 -8.7972 -8.8461 PRESSURE: 18680 -32.4849 52.829 49.2389 41.1608 106.182 -22.3283 3.00081 4.52584 139.137 GPRESSURE: 18680 68.1567 29.3405 28.2509 6.53933 134.373 28.7994 -25.608 32.3319 130.061 PRESSAVG: 18680 -91.8891 109.036 -10.8508 110.184 19.3912 -92.6748 -64.2718 -60.521 88.954 GPRESSAVG: 18680 -92.2525 103.075 -17.4635 113.63 23.1202 -88.6628 -58.386 -56.2647 85.7586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18680 CPU: 49.083, 0.00255721/step Wall: 49.083, 0.00255721/step, 0.000369375 hours remaining, 198.769531 MB of memory in use. ENERGY: 18680 293.7280 939.6651 1745.7541 39.0512 -265755.0645 31747.8937 72.8181 0.0000 10066.4548 -220849.6994 87.1461 -230916.1542 -220818.2123 87.4398 70.9447 110.8636 536550.4559 5.4853 5.5421 PRESSURE: 18720 50.9425 85.476 -85.7208 76.3327 68.2428 -17.2754 -100.296 20.5194 -6.67893 GPRESSURE: 18720 74.4465 88.9228 -93.2386 57.7071 106.741 -29.0275 -131.88 -17.1399 48.7704 PRESSAVG: 18720 -69.2863 136.071 -19.2564 122.003 -14.595 -44.1187 -50.3167 -11.0101 40.2629 GPRESSAVG: 18720 -67.1702 142.509 -17.4653 121.078 -16.1815 -49.6011 -53.7807 -12.3542 39.1192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18720 CPU: 49.1849, 0.00254821/step Wall: 49.1849, 0.00254821/step, 0.000339762 hours remaining, 198.769531 MB of memory in use. ENERGY: 18720 302.9809 929.0665 1755.6906 45.1585 -265823.6007 31764.4266 72.8849 0.0000 10099.1048 -220854.2879 87.4287 -230953.3927 -220822.6114 87.2397 37.5021 76.6526 536495.9145 -14.5395 -14.7442 PRESSURE: 18760 22.4774 103.325 29.4112 77.2645 -61.5001 0.987392 15.7169 28.7521 4.15011 GPRESSURE: 18760 72.1574 133.041 37.7075 37.7772 -35.0761 17.3481 22.6528 18.9175 61.0028 PRESSAVG: 18760 -13.9106 41.2816 -46.0691 27.4839 -9.81986 -9.51267 -54.4162 26.6868 22.9948 GPRESSAVG: 18760 -13.5283 35.9116 -49.1101 32.9282 -11.4568 -9.83707 -49.2938 24.4226 25.2098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18760 CPU: 49.287, 0.00255239/step Wall: 49.287, 0.00255239/step, 0.000311959 hours remaining, 198.769531 MB of memory in use. ENERGY: 18760 284.6117 950.1489 1728.6245 43.0335 -265734.4178 31724.8907 73.5588 0.0000 10069.1094 -220860.4402 87.1691 -230929.5496 -220828.0413 87.3694 -11.6242 32.6947 536821.7873 -0.2452 0.0749 PRESSURE: 18800 -65.4987 -61.905 11.1245 -70.4837 -20.9656 -45.238 -21.458 -17.9031 157.573 GPRESSURE: 18800 -51.0372 -75.4636 33.9916 -55.7386 31.976 -67.7972 -68.022 -35.3001 215.255 PRESSAVG: 18800 -25.9326 78.3107 -125.472 59.105 -50.0118 -28.6751 -151.96 -2.13423 112.617 GPRESSAVG: 18800 -27.0215 77.8621 -119.47 58.1631 -49.0957 -25.3074 -155.961 -3.70658 112.74 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18800 CPU: 49.3891, 0.00255161/step Wall: 49.3891, 0.00255161/step, 0.000283512 hours remaining, 198.769531 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: 18800 287.9628 937.9372 1740.0444 50.2066 -265789.6922 31798.3971 73.9282 0.0000 10081.7784 -220819.4375 87.2787 -230901.2159 -220785.3317 87.2424 23.7030 65.3979 536727.4115 12.2242 12.2076 PRESSURE: 18840 -94.4746 -47.0472 -23.0822 -59.101 -90.0463 -76.177 -77.6333 -42.6438 -144.792 GPRESSURE: 18840 -68.1005 -50.6245 -3.43646 -85.6256 -67.7458 -47.4226 -94.2613 -21.245 -80.7991 PRESSAVG: 18840 25.6089 -5.40138 -44.0953 -16.4506 -19.1516 -27.8105 -88.5445 -0.252284 -39.1475 GPRESSAVG: 18840 26.6913 -1.55818 -46.2694 -20.4751 -21.4237 -24.4131 -85.8883 0.0938298 -38.0603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18840 CPU: 49.4906, 0.00253943/step Wall: 49.4906, 0.00253943/step, 0.000253943 hours remaining, 198.769531 MB of memory in use. ENERGY: 18840 299.9233 967.6534 1746.8921 42.6437 -265600.2111 31505.4269 77.6993 0.0000 10151.2376 -220808.7348 87.8800 -230959.9724 -220776.7665 87.6400 -109.7710 -72.2151 537109.4162 -10.8967 -10.9309 PRESSURE: 18880 -157.192 -50.8224 -30.6955 -75.1947 -110.403 -8.98011 -61.3869 13.0222 -151.084 GPRESSURE: 18880 -115.83 -46.4474 -45.5838 -45.989 -43.8706 -24.4545 -71.1871 2.494 -139.883 PRESSAVG: 18880 -15.165 -77.8199 -59.4252 -98.1513 64.0026 -51.3063 -103.486 -16.9532 22.1517 GPRESSAVG: 18880 -15.9039 -79.1209 -56.3412 -97.3622 65.99 -56.3219 -111.176 -16.0553 21.3039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18880 CPU: 49.5924, 0.00254288/step Wall: 49.5924, 0.00254288/step, 0.000226034 hours remaining, 198.769531 MB of memory in use. ENERGY: 18880 298.9011 960.6577 1751.2522 45.1071 -265483.1393 31456.3342 77.0250 0.0000 10081.9229 -220811.9392 87.2800 -230893.8621 -220778.4661 87.8226 -139.5599 -99.8613 536908.8703 23.6631 23.7967 PRESSURE: 18920 94.7436 2.50832 53.5369 -35.5202 142.966 -104.667 14.0995 -105.515 53.9473 GPRESSURE: 18920 158.911 23.1734 34.8229 -35.1937 187.778 -82.9207 10.6208 -80.3011 69.0173 PRESSAVG: 18920 69.3469 40.3594 -6.65832 10.3609 -6.15519 -87.5228 -40.9339 -79.7697 -65.1033 GPRESSAVG: 18920 71.7915 34.191 -11.9946 15.5591 -3.69767 -84.6061 -31.1745 -85.4059 -69.4833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18920 CPU: 49.6938, 0.002535/step Wall: 49.6938, 0.002535/step, 0.000197167 hours remaining, 198.769531 MB of memory in use. ENERGY: 18920 301.2876 942.8291 1751.5294 42.6041 -265934.5908 31901.1706 74.8263 0.0000 10111.4708 -220808.8729 87.5358 -230920.3437 -220778.7478 87.4700 97.2191 138.5686 535967.1176 -0.6372 -0.4631 PRESSURE: 18960 -96.2354 73.9983 -43.429 27.4975 46.9255 -58.5321 -84.29 -36.3341 50.898 GPRESSURE: 18960 -41.4479 63.9206 3.58794 -17.2184 68.8228 -46.5194 -110.436 -64.3631 95.6181 PRESSAVG: 18960 -96.3608 63.7712 8.7518 20.2963 53.6726 -24.7741 -34.3515 -14.0419 21.3463 GPRESSAVG: 18960 -92.8696 65.6848 11.8367 9.71041 49.8583 -24.129 -38.4267 -8.5688 22.3461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18960 CPU: 49.795, 0.00253082/step Wall: 49.795, 0.00253082/step, 0.000168721 hours remaining, 198.769531 MB of memory in use. ENERGY: 18960 302.2889 931.9928 1748.2540 39.6695 -265770.9924 31754.3488 76.3426 0.0000 10132.0374 -220786.0585 87.7138 -230918.0958 -220753.6412 87.7824 0.5294 40.9977 536701.3750 -7.1140 -6.8884 PRESSURE: 19000 118.84 125.496 -36.0543 62.4347 -214.603 -85.8696 -63.2752 -71.3217 -51.9687 GPRESSURE: 19000 151.771 111.245 20.4458 22.4316 -160.21 -88.4925 -64.6048 -13.0454 -14.6085 PRESSAVG: 19000 9.30582 97.0364 -64.4034 37.8199 -18.7656 -27.1925 -97.3042 -14.8908 -23.7124 GPRESSAVG: 19000 5.31448 101.551 -63.1366 43.1064 -15.3968 -29.8624 -97.4968 -12.7215 -22.832 TIMING: 19000 CPU: 49.898, 0.00257437/step Wall: 49.898, 0.00257438/step, 0.000143021 hours remaining, 198.769531 MB of memory in use. ENERGY: 19000 300.3581 952.7677 1735.6763 40.9012 -265732.3218 31652.4092 76.0729 0.0000 10211.3361 -220762.8002 88.4003 -230974.1363 -220728.6572 87.8366 -49.2437 -7.6828 536512.3497 -11.0574 -10.9714 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 -25.2244 150.406 -13.6171 50.6258 -101.841 -34.6285 4.8712 -34.2274 -218.075 GPRESSURE: 19040 11.6386 186.328 -20.9487 30.7569 -73.3196 -36.1526 -10.2033 -99.4019 -162.241 PRESSAVG: 19040 92.669 103.842 19.6028 18.0671 -32.4284 -49.2545 8.70185 -40.2069 -23.5499 GPRESSAVG: 19040 91.4021 104.004 18.5806 15.8471 -35.0639 -49.9598 10.3464 -39.3022 -19.9702 TIMING: 19040 CPU: 50.0339, 0.00339946/step Wall: 50.0339, 0.00339946/step, 0.000151087 hours remaining, 198.769531 MB of memory in use. ENERGY: 19040 297.3007 956.3896 1744.3199 44.8089 -265541.1917 31504.9956 77.2226 0.0000 10146.1907 -220769.9638 87.8364 -230916.1544 -220740.1288 87.8674 -115.0467 -74.6407 536735.7127 12.2302 12.1227 PRESSURE: 19080 -45.3902 64.5599 -34.6339 -2.31165 -63.283 -18.27 -13.8653 20.2732 -231.723 GPRESSURE: 19080 10.3062 7.82768 -15.139 34.5906 -45.3377 -22.3797 -5.61217 52.8492 -186.973 PRESSAVG: 19080 104.557 106.599 -23.4758 22.2598 -35.7786 -75.1318 0.749492 -56.4605 -66.5508 GPRESSAVG: 19080 106.979 106.047 -23.5414 23.2942 -38.4173 -76.2385 -1.51811 -59.4347 -66.3409 TIMING: 19080 CPU: 50.1358, 0.00254549/step Wall: 50.1358, 0.00254549/step, 8.48496e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 19080 303.0283 948.4482 1738.5713 43.9927 -265657.6044 31649.6075 75.6491 0.0000 10159.3219 -220738.9854 87.9500 -230898.3073 -220707.3441 88.0439 -113.4654 -74.0016 536668.2218 0.7424 0.7401 PRESSURE: 19120 80.6033 78.304 -13.4787 94.3826 13.7671 22.2498 24.1039 69.6196 71.9529 GPRESSURE: 19120 145.833 46.0048 26.1399 132.183 40.8611 -53.3625 -10.8097 105.78 96.0248 PRESSAVG: 19120 -17.4804 93.6248 -13.4077 64.9076 0.67705 -40.0656 8.76598 5.43078 -2.43016 GPRESSAVG: 19120 -21.4225 94.2474 -12.9275 61.7232 4.11858 -43.3523 9.12359 8.11321 -0.898379 TIMING: 19120 CPU: 50.2375, 0.00254249/step Wall: 50.2375, 0.0025425/step, 5.64999e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 19120 299.4625 931.6748 1747.8100 46.7318 -265782.5712 31720.3506 75.4421 0.0000 10242.5285 -220718.5707 88.6704 -230961.0992 -220685.5657 87.9935 55.4411 94.2398 536265.3440 -6.4112 -6.0674 PRESSURE: 19160 181.806 5.91554 31.4491 109.677 61.036 -35.0428 91.5575 -8.69027 149.964 GPRESSURE: 19160 242.108 3.04285 70.0427 117.174 89.0145 -46.46 114.718 -44.6516 178.284 PRESSAVG: 19160 54.151 -34.5146 -33.1429 30.9457 -88.3843 -59.4423 13.858 -24.8695 22.3235 GPRESSAVG: 19160 54.7443 -31.2416 -32.9224 32.4386 -86.7336 -54.2517 14.3108 -26.265 19.953 TIMING: 19160 CPU: 50.3393, 0.00254548/step Wall: 50.3393, 0.00254547/step, 2.82831e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 19160 281.8721 972.6165 1741.0533 42.4843 -265849.2206 31862.3286 75.3848 0.0000 10179.8790 -220693.6019 88.1280 -230873.4809 -220660.8729 88.0313 130.9354 169.8019 536469.5817 -3.9699 -4.0121 PRESSURE: 19200 -69.7504 -20.9149 -45.8881 83.379 -105.593 8.31044 37.251 -4.57732 -14.0503 GPRESSURE: 19200 -22.7832 -33.0259 -34.6337 93.3858 -59.9582 -4.11434 52.4937 -29.5944 10.264 PRESSAVG: 19200 -36.8627 7.6842 -12.6212 113.353 -4.03889 -41.7907 55.2031 -37.6503 59.0386 GPRESSAVG: 19200 -38.4793 -1.66025 -11.0069 118.57 -0.894355 -44.747 56.2615 -35.266 57.6658 TIMING: 19200 CPU: 50.4407, 0.0025356/step Wall: 50.4407, 0.0025356/step, 0 hours remaining, 198.769531 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: 19200 297.3293 935.2271 1744.9988 44.0999 -265562.4460 31574.1715 74.2160 0.0000 10201.0160 -220691.3875 88.3110 -230892.4035 -220659.5004 88.2504 -63.1312 -24.1591 536961.5709 6.0457 6.0974 TCL: Setting parameter langevintemp to 91 TCL: Setting parameter langevinpistontemp to 91 TCL: Running for 600 steps PRESSURE: 19200 -71.9466 -21.3483 -46.8447 82.9456 -102.909 7.72613 36.2943 -5.16203 -12.4215 GPRESSURE: 19200 -22.9657 -33.1333 -34.4608 93.2784 -60.0554 -4.05228 52.6664 -29.5327 10.5784 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 297.3293 935.2271 1744.9988 44.0999 -265562.4455 31574.1715 74.2160 0.0000 10200.7060 -220691.6969 88.3083 -230892.4029 -220660.2068 88.3083 -62.4258 -24.1475 536961.5709 -62.4258 -24.1475 PRESSURE: 19240 -230.862 54.8445 3.49673 75.6464 -116.719 -0.778248 62.1955 -8.99654 77.9932 GPRESSURE: 19240 -166.675 56.2914 -9.96896 60.1362 -94.0619 -6.79079 61.1805 16.1 112.541 PRESSAVG: 19240 68.546 30.8023 10.5469 95.85 -57.1391 -0.839968 86.4605 -10.2464 -12.5832 GPRESSAVG: 19240 70.9164 35.7502 6.48745 91.7784 -61.5992 0.808624 89.9896 -14.7179 -11.1574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19240 CPU: 50.5485, 0.00255106/step Wall: 50.5485, 0.00255106/step, 0.000396831 hours remaining, 198.769531 MB of memory in use. ENERGY: 19240 310.3757 949.6397 1747.4227 43.8341 -265533.9769 31519.1598 72.9753 0.0000 10189.5852 -220700.9844 88.2120 -230890.5696 -220666.4906 88.2829 -89.8626 -49.3985 537333.9210 -0.3921 -0.6134 PRESSURE: 19280 34.0914 86.1854 -33.035 20.1237 41.2058 9.63368 -29.7603 36.6917 -174.527 GPRESSURE: 19280 67.2718 83.5092 -28.2521 -15.8336 91.5853 -24.6306 2.38778 73.7469 -144.538 PRESSAVG: 19280 -55.8917 52.834 -13.4597 26.7776 52.5592 -52.662 13.6892 -44.8013 17.0334 GPRESSAVG: 19280 -56.7581 50.1311 -8.68958 27.3816 53.4024 -50.4295 13.4071 -46.4456 17.0001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19280 CPU: 50.6502, 0.0025433/step Wall: 50.6502, 0.0025433/step, 0.000367365 hours remaining, 198.769531 MB of memory in use. ENERGY: 19280 310.7826 948.8398 1750.3213 42.1940 -265716.2120 31669.8783 75.0438 0.0000 10215.6137 -220703.5385 88.4374 -230919.1522 -220669.2323 88.1863 -33.0765 4.7732 536825.9069 4.5670 4.5481 PRESSURE: 19320 -8.21416 94.0318 54.0443 3.03795 70.0076 -31.8797 17.6997 1.90681 -24.518 GPRESSURE: 19320 28.359 87.2135 88.4134 3.84559 121.713 -66.8963 29.8592 -29.941 6.77719 PRESSAVG: 19320 16.1246 101.094 18.754 16.6277 -18.9258 -64.3763 3.70803 -31.9741 -5.74975 GPRESSAVG: 19320 16.733 106.205 13.4771 14.3703 -20.8779 -66.4979 1.58345 -28.8175 -3.48346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19320 CPU: 50.7522, 0.00254898/step Wall: 50.7522, 0.00254898/step, 0.000339864 hours remaining, 198.769531 MB of memory in use. ENERGY: 19320 286.6123 957.8457 1748.8568 47.2457 -265609.4806 31611.6740 71.2358 0.0000 10223.8851 -220662.1251 88.5090 -230886.0103 -220631.0057 88.5202 12.4251 52.2832 536601.4043 -2.8503 -2.5428 PRESSURE: 19360 -82.2354 -11.4445 75.4096 -33.9058 -144.962 -8.60487 32.2888 35.4634 31.3362 GPRESSURE: 19360 -45.3754 -30.5018 105.564 -8.23031 -77.02 -3.0681 15.4088 42.8959 46.7511 PRESSAVG: 19360 2.31882 -4.48522 -2.55739 -60.4437 -0.588485 29.0157 -50.1134 62.492 50.2932 GPRESSAVG: 19360 2.39792 -6.44245 2.57883 -59.8314 4.47559 28.8204 -51.6093 65.9683 45.3824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19360 CPU: 50.8532, 0.00252555/step Wall: 50.8532, 0.00252555/step, 0.000308679 hours remaining, 198.769531 MB of memory in use. ENERGY: 19360 301.5925 952.5990 1749.9765 40.6100 -265566.7140 31569.6972 73.8896 0.0000 10213.2607 -220665.0886 88.4170 -230878.3492 -220633.9933 88.4159 -65.2871 -25.2148 536634.4481 17.3412 17.4186 PRESSURE: 19400 -176.21 61.5398 -12.5834 40.7649 -6.80079 -137.382 -39.6619 -82.8573 41.1525 GPRESSURE: 19400 -152.057 49.07 -6.06521 5.96576 33.6592 -170.901 -59.1698 -68.9815 98.4525 PRESSAVG: 19400 -89.5 33.9868 -10.8888 23.9038 -25.8488 -73.4444 -46.2719 -19.3209 65.9565 GPRESSAVG: 19400 -88.2601 38.6947 -13.5906 17.8934 -28.8717 -74.0786 -41.1301 -23.2492 68.3506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19400 CPU: 50.9543, 0.00252768/step Wall: 50.9543, 0.00252768/step, 0.000280853 hours remaining, 198.769531 MB of memory in use. ENERGY: 19400 303.7944 950.7972 1747.1537 48.5758 -265605.6212 31613.8905 78.5554 0.0000 10164.3011 -220698.5532 87.9931 -230862.8543 -220666.3124 88.0944 -47.2859 -6.6483 536699.8629 -16.4641 -16.2604 PRESSURE: 19440 0.974108 62.4714 -45.9196 0.537507 -15.7636 -128.528 -66.9464 -92.9228 79.2419 GPRESSURE: 19440 32.6996 97.9033 -77.3661 -65.9667 7.04224 -184.93 -20.3614 6.55467 145.085 PRESSAVG: 19440 -99.7044 25.9887 -78.3008 -18.0681 26.8961 -57.6372 -95.2922 -10.7903 35.6989 GPRESSAVG: 19440 -100.96 21.7222 -77.6747 -9.90715 26.0684 -58.6338 -100.487 -7.15718 38.8183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19440 CPU: 51.0561, 0.00254583/step Wall: 51.0561, 0.00254583/step, 0.000254583 hours remaining, 198.769531 MB of memory in use. ENERGY: 19440 300.5063 963.3154 1746.1461 46.3054 -265762.4280 31736.6621 77.4576 0.0000 10184.4202 -220707.6150 88.1673 -230892.0352 -220676.3354 88.0804 21.4841 61.6088 536646.7170 -12.3698 -12.0243 PRESSURE: 19480 40.2746 116.125 35.5942 52.2291 85.2473 -5.79405 0.018155 -0.655053 80.5416 GPRESSURE: 19480 82.3308 113.691 60.0026 28.3449 112.267 -44.426 15.6715 5.03208 139.365 PRESSAVG: 19480 29.0818 19.7935 -16.0587 -39.8612 -57.139 -61.8274 -44.6697 -43.9836 13.5622 GPRESSAVG: 19480 28.9649 15.4778 -19.7951 -38.7911 -58.0466 -62.4759 -41.9689 -43.9012 14.691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19480 CPU: 51.158, 0.00254582/step Wall: 51.158, 0.00254582/step, 0.000226295 hours remaining, 198.769531 MB of memory in use. ENERGY: 19480 293.4600 943.2713 1751.3933 41.9541 -265754.9510 31788.2673 74.9152 0.0000 10163.8879 -220697.8020 87.9896 -230861.6899 -220665.3174 88.1173 68.6878 111.3209 536669.0771 -4.8317 -4.7969 PRESSURE: 19520 -107.375 14.6182 43.586 -41.3363 -70.7284 -28.8412 68.3111 -58.066 -72.3878 GPRESSURE: 19520 -66.4659 -7.41411 82.5621 -31.4457 -0.425763 -70.1609 114.575 24.234 -59.2931 PRESSAVG: 19520 -37.6009 42.7558 116.037 -16.1818 23.492 -43.0902 105.203 -58.7618 -2.95417 GPRESSAVG: 19520 -33.0493 48.3044 123.189 -20.1925 22.6209 -41.3652 102.03 -62.6456 -5.96775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19520 CPU: 51.2599, 0.00254847/step Wall: 51.2599, 0.00254847/step, 0.000198214 hours remaining, 198.769531 MB of memory in use. ENERGY: 19520 295.9300 969.3643 1738.3972 41.6828 -265678.8345 31583.4650 76.6840 0.0000 10284.1436 -220689.1676 89.0306 -230973.3111 -220655.4139 88.4553 -83.4970 -42.0616 536812.8482 -5.6877 -5.4654 PRESSURE: 19560 -104.304 96.3341 108.493 111.127 -72.7495 -3.0247 112.81 -18.1557 -21.2071 GPRESSURE: 19560 -81.3952 28.163 122.525 148.431 -39.6704 -44.812 88.323 -0.695445 47.1357 PRESSAVG: 19560 0.893198 50.4447 37.5511 27.2866 2.03426 -12.2123 58.7128 -40.6199 -9.6698 GPRESSAVG: 19560 -2.88796 50.5827 34.2231 29.2377 3.43573 -12.9988 66.472 -37.0699 -7.13789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19560 CPU: 51.3613, 0.00253388/step Wall: 51.3613, 0.00253388/step, 0.000168925 hours remaining, 198.769531 MB of memory in use. ENERGY: 19560 301.6765 943.3447 1745.2084 45.0642 -265551.2261 31577.2396 75.9674 0.0000 10187.3129 -220675.4123 88.1924 -230862.7253 -220642.9653 88.5021 -66.0869 -24.6433 536760.4377 -2.2474 -2.1967 PRESSURE: 19600 -13.2515 -48.6844 82.9118 -44.3203 -234.06 -16.2722 95.089 -39.1274 -109.048 GPRESSURE: 19600 9.54347 -39.6944 120.435 -32.165 -188.584 -9.24023 40.1898 -25.881 -53.7121 PRESSAVG: 19600 -8.03046 4.52937 100.003 25.8238 -8.11806 -38.0191 110.003 -59.149 1.74447 GPRESSAVG: 19600 -8.08194 3.79601 104.63 25.7761 -9.77393 -41.4569 107.229 -60.9682 3.72698 TIMING: 19600 CPU: 51.4629, 0.00254141/step Wall: 51.4629, 0.00254141/step, 0.00014119 hours remaining, 198.769531 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: 19600 324.7594 959.3090 1739.5144 47.9712 -265586.5028 31566.3980 74.0700 0.0000 10217.0111 -220657.4697 88.4495 -230874.4808 -220623.6836 88.5195 -118.7864 -77.5842 536874.8058 -4.8014 -4.7096 PRESSURE: 19640 -248.834 23.0581 -22.532 24.9329 -171.12 -34.1173 21.8649 -27.0791 14.2352 GPRESSURE: 19640 -235.869 2.96375 -57.5244 28.9716 -89.8578 20.2093 34.3615 -61.0675 43.9022 PRESSAVG: 19640 -52.2522 -22.1541 92.1894 -15.9984 -5.31756 16.0358 124.427 9.59053 101.443 GPRESSAVG: 19640 -50.7175 -25.5421 87.1668 -18.8562 -3.50142 24.6677 120.59 7.69339 97.9024 TIMING: 19640 CPU: 51.5654, 0.00256111/step Wall: 51.5654, 0.00256111/step, 0.000113827 hours remaining, 198.769531 MB of memory in use. ENERGY: 19640 302.9677 964.5930 1744.9096 43.5113 -265628.1017 31563.1853 72.3412 0.0000 10275.4725 -220661.1210 88.9556 -230936.5936 -220629.1126 88.7819 -135.2396 -93.9415 536938.1058 14.6244 14.5612 PRESSURE: 19680 -19.4909 -35.9328 19.2279 -61.0153 22.079 -163.827 78.352 -171.327 125.544 GPRESSURE: 19680 48.4436 -35.5483 29.5336 -70.2441 46.712 -128.809 56.1216 -178.834 151.038 PRESSAVG: 19680 -69.2201 27.5445 16.8873 14.9142 -24.6046 -93.2489 68.8942 -90.1799 78.4401 GPRESSAVG: 19680 -71.5728 28.6662 10.179 14.849 -22.8374 -91.8234 71.7774 -89.762 78.2816 TIMING: 19680 CPU: 51.6669, 0.00253755/step Wall: 51.6669, 0.00253755/step, 8.45849e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 19680 311.0693 946.6378 1742.0250 42.0096 -265837.3224 31804.1876 69.1214 0.0000 10261.9219 -220660.3498 88.8382 -230922.2716 -220628.6667 88.4601 42.7107 82.0647 536308.8496 -5.1282 -5.3762 PRESSURE: 19720 98.2656 52.0255 63.6029 4.422 63.3467 -19.5156 126.36 -26.5453 155.962 GPRESSURE: 19720 132.918 8.87832 63.7709 7.63665 102.891 -35.2723 88.3645 10.3924 201.343 PRESSAVG: 19720 -60.6738 23.1117 -10.4303 -10.4436 -34.7337 -41.027 47.8266 -50.4894 57.3353 GPRESSAVG: 19720 -60.4884 23.7546 -2.67199 -10.2662 -35.7798 -42.9449 38.6829 -52.738 57.7801 TIMING: 19720 CPU: 51.7687, 0.00254483/step Wall: 51.7687, 0.00254483/step, 5.65518e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 19720 296.3187 954.1475 1737.9423 42.3142 -265980.2863 31950.0393 76.6185 0.0000 10290.4697 -220632.4361 89.0854 -230922.9058 -220599.2918 88.9066 105.8580 145.7175 536096.6659 -12.6907 -12.8294 PRESSURE: 19760 -73.9631 44.3728 7.21441 -12.2502 -146.29 -16.9651 66.3038 -15.078 4.38917 GPRESSURE: 19760 -8.33646 15.8014 47.6729 7.98019 -130.399 -21.1355 48.9237 -16.5041 46.5602 PRESSAVG: 19760 -4.02346 17.746 10.2623 -36.2284 -69.3049 -61.8856 84.2026 -66.4478 79.5874 GPRESSAVG: 19760 -2.67044 13.2241 5.22257 -38.0441 -69.3128 -62.5761 87.6365 -60.56 78.3181 TIMING: 19760 CPU: 51.8703, 0.00254156/step Wall: 51.8703, 0.00254156/step, 2.82396e-05 hours remaining, 198.769531 MB of memory in use. ENERGY: 19760 302.1173 969.2581 1747.1437 45.3751 -265764.7074 31739.2517 74.2482 0.0000 10284.9293 -220602.3840 89.0374 -230887.3133 -220571.0200 88.9136 -71.9547 -30.7249 536589.9598 2.0863 2.1116 PRESSURE: 19800 -133.662 41.1816 -44.6694 8.1369 -221.238 9.91709 -70.9212 16.363 -83.5053 GPRESSURE: 19800 -103.167 28.9418 -16.252 58.8817 -208.063 -4.77993 -62.1687 -2.56089 -11.9794 PRESSAVG: 19800 -8.07247 34.3571 -1.12845 -10.5781 -27.586 -35.4823 16.4611 -27.389 43.6856 GPRESSAVG: 19800 -7.8555 35.1417 -0.208706 -9.94761 -31.085 -36.1257 18.9292 -28.9934 46.6244 TIMING: 19800 CPU: 51.9723, 0.00254947/step Wall: 51.9723, 0.00254947/step, 0 hours remaining, 198.769531 MB of memory in use. ENERGY: 19800 307.5464 960.8882 1745.9277 45.4542 -265514.2991 31499.7194 75.4563 0.0000 10275.9776 -220603.3294 88.9599 -230879.3070 -220570.0953 88.9477 -146.1353 -107.7363 537006.7264 2.6757 2.5613 TCL: Setting parameter langevintemp to 92 TCL: Setting parameter langevinpistontemp to 92 TCL: Running for 600 steps PRESSURE: 19800 -133.701 41.3775 -46.1508 8.33264 -220.376 10.7738 -72.4025 17.2199 -83.2461 GPRESSURE: 19800 -103.246 29.0515 -16.5658 58.9912 -208.028 -4.82664 -62.4823 -2.60743 -11.8865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 19800 307.5464 960.8882 1745.9277 45.4542 -265514.2991 31499.7193 75.4563 0.0000 10275.6642 -220603.6429 88.9572 -230879.3070 -220570.7413 88.9572 -145.7744 -107.7202 537006.7264 -145.7744 -107.7202 PRESSURE: 19840 -150.971 43.8465 -16.757 50.0774 87.322 -35.2134 -83.5911 -22.3866 -63.8547 GPRESSURE: 19840 -131.473 60.6836 -30.0284 26.6783 132.14 1.99741 -44.354 -47.9358 -7.91514 PRESSAVG: 19840 -51.9887 53.5631 32.3646 41.5835 25.2865 7.62162 -23.6299 14.2151 29.3439 GPRESSAVG: 19840 -49.6743 58.7685 34.8062 45.8193 24.8744 8.2181 -24.8008 9.59724 27.6381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19840 CPU: 52.0795, 0.002536/step Wall: 52.0795, 0.002536/step, 0.000394489 hours remaining, 198.769531 MB of memory in use. ENERGY: 19840 294.8513 980.2360 1748.6876 44.8468 -265671.8892 31589.0422 79.3393 0.0000 10356.0177 -220578.8683 89.6528 -230934.8860 -220544.7215 89.0830 -42.5012 -2.4161 536819.4464 0.8806 0.9460 PRESSURE: 19880 -51.8069 137.24 -72.2452 131.383 -22.6054 -14.6588 -133.362 -2.46288 126.806 GPRESSURE: 19880 -23.2166 191.474 -52.6684 83.8934 12.0804 -52.3127 -156.712 -11.3426 176.893 PRESSAVG: 19880 -26.0884 9.69488 -20.9621 12.6919 -26.202 7.16191 -77.6707 25.4471 81.9331 GPRESSAVG: 19880 -28.9339 8.59531 -22.4752 11.4907 -24.7205 2.68211 -75.3379 32.2382 82.9379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19880 CPU: 52.1804, 0.00252373/step Wall: 52.1804, 0.00252373/step, 0.000364539 hours remaining, 198.769531 MB of memory in use. ENERGY: 19880 297.2802 964.3853 1751.1868 46.3540 -265666.2949 31653.0965 76.2282 0.0000 10358.8623 -220518.9016 89.6775 -230877.7639 -220486.0264 89.1388 17.4644 55.2524 536819.6984 9.8809 9.7612 PRESSURE: 19920 88.0568 40.18 43.9384 -22.981 -63.8315 73.6832 -1.64944 75.9385 183.51 GPRESSURE: 19920 141.281 14.5555 49.9764 -53.1792 -48.696 57.3781 37.5302 59.6465 235.784 PRESSAVG: 19920 27.9656 71.7714 -33.9738 31.9172 -25.0738 -16.1546 -96.9047 -10.8798 23.5354 GPRESSAVG: 19920 30.9168 72.9112 -35.5322 26.8862 -26.3324 -12.293 -98.8387 -18.4915 21.8845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19920 CPU: 52.282, 0.00254086/step Wall: 52.282, 0.00254086/step, 0.000338782 hours remaining, 198.769531 MB of memory in use. ENERGY: 19920 302.0712 962.7860 1754.0355 41.2205 -265681.8647 31710.9602 72.7304 0.0000 10280.5056 -220557.5552 88.9991 -230838.0609 -220523.0785 89.3904 69.2452 109.4565 536683.3776 8.8091 8.8230 PRESSURE: 19960 3.58816 -13.1133 -19.3868 -54.0986 -71.9592 -189.111 -65.1634 -145.359 -83.2196 GPRESSURE: 19960 23.6043 -49.0459 -28.9135 -53.5212 -17.7555 -145.193 -96.502 -111.197 -40.7541 PRESSAVG: 19960 -19.0516 36.0749 1.35567 -17.504 -33.0578 3.95993 -41.0221 25.7422 29.9289 GPRESSAVG: 19960 -20.3472 39.5346 5.99236 -15.3878 -32.5324 7.1107 -38.2267 23.4025 30.7969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19960 CPU: 52.384, 0.00254821/step Wall: 52.384, 0.00254821/step, 0.000311447 hours remaining, 198.769531 MB of memory in use. ENERGY: 19960 297.0743 974.6057 1736.0507 40.6756 -265510.5648 31528.8697 72.3259 0.0000 10332.4528 -220528.5102 89.4488 -230860.9630 -220494.9842 89.1484 -50.5302 -11.6351 536705.6633 -7.3935 -7.3609 PRESSURE: 20000 -58.3388 117.833 32.8101 139.134 -18.0618 -76.1635 -36.9341 -23.7935 74.1733 GPRESSURE: 20000 -15.9963 118.055 31.9107 110.61 14.6537 -50.2417 -47.2039 -23.2926 117.24 PRESSAVG: 20000 -12.9916 17.5433 26.9044 0.604784 4.38588 -83.6155 -31.6756 -34.1921 37.354 GPRESSAVG: 20000 -13.2588 17.9647 24.7221 -2.45423 5.98942 -85.2078 -32.5474 -32.1038 36.5277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20000 CPU: 52.4874, 0.00258505/step Wall: 52.4874, 0.00258506/step, 0.000287228 hours remaining, 198.769531 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: 20000 298.7326 972.3139 1729.4480 39.7667 -265661.3758 31700.6175 75.6035 0.0000 10328.4542 -220516.4395 89.4142 -230844.8936 -220483.8296 89.4830 -0.7425 38.6324 536397.5274 9.5828 9.7528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 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: 20040 -306.084 58.2887 -60.2403 125.387 -187.739 -137.666 -101.033 -90.7553 -144.368 GPRESSURE: 20040 -269.77 72.7021 -58.6452 153.215 -146.346 -134.26 -95.5186 -81.7313 -107.279 PRESSAVG: 20040 -60.7603 72.4135 -11.8085 121.045 29.0763 -97.6426 -67.2076 -49.2185 81.0848 GPRESSAVG: 20040 -61.7832 67.874 -16.6525 121.54 27.922 -102.085 -62.7059 -42.1388 83.7896 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20040 CPU: 52.6233, 0.00339758/step Wall: 52.6233, 0.00339758/step, 0.000339758 hours remaining, 198.769531 MB of memory in use. ENERGY: 20040 304.7419 980.7993 1751.1698 45.0789 -265336.2555 31434.8639 80.3169 0.0000 10251.0198 -220488.2649 88.7439 -230739.2847 -220456.0737 89.5098 -212.7305 -174.4651 537003.3024 16.4669 16.6428 PRESSURE: 20080 36.8225 68.5996 94.4152 132.419 120.519 -47.45 92.2049 4.32089 203.945 GPRESSURE: 20080 101.268 111.522 78.1559 165.763 155.614 -50.061 79.2723 -8.57951 219.077 PRESSAVG: 20080 -90.7092 109.257 0.405269 179.382 84.8529 -107.162 -22.0097 -55.8917 13.0339 GPRESSAVG: 20080 -89.1644 109.117 10.808 187.129 85.9937 -101.08 -27.5492 -63.4865 10.2428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20080 CPU: 52.7246, 0.00253387/step Wall: 52.7246, 0.00253387/step, 0.000225233 hours remaining, 198.769531 MB of memory in use. ENERGY: 20080 295.9128 968.8409 1747.1648 44.5797 -265930.6769 31939.1249 73.0166 0.0000 10427.1253 -220434.9119 90.2684 -230862.0372 -220400.1997 89.8490 120.4289 158.6531 536301.2601 2.3925 2.3574 PRESSURE: 20120 2.9881 31.427 -8.85274 47.7801 3.12128 -22.2899 11.5636 12.9393 31.5299 GPRESSURE: 20120 29.308 54.7084 46.7432 50.6637 3.95172 -29.489 -21.1585 18.4047 120.21 PRESSAVG: 20120 -48.7789 9.90871 48.638 51.5704 -38.5839 -34.9242 54.087 11.2698 27.257 GPRESSAVG: 20120 -46.671 10.725 38.93 50.2661 -39.3955 -33.2012 57.2793 10.6548 27.1863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20120 CPU: 52.8261, 0.0025378/step Wall: 52.8261, 0.0025378/step, 0.000197384 hours remaining, 198.769531 MB of memory in use. ENERGY: 20120 298.3105 964.4749 1739.9529 44.5372 -265618.1263 31646.1155 72.7824 0.0000 10427.3242 -220424.6287 90.2701 -230851.9529 -220392.1382 90.1082 12.5464 51.1564 536705.1319 -20.0353 -19.6267 PRESSURE: 20160 187.112 43.0918 -37.051 -1.10124 11.9757 -10.2949 9.19308 10.7423 -59.1148 GPRESSURE: 20160 236.022 50.941 14.9079 7.58752 54.2497 -55.848 0.170782 26.1034 -30.042 PRESSAVG: 20160 40.7567 88.8847 0.268668 74.847 -51.6072 -49.5396 30.3684 -20.5193 37.1534 GPRESSAVG: 20160 40.4047 85.8423 3.64359 79.0849 -51.1487 -51.8578 29.2536 -22.7662 36.7063 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20160 CPU: 52.928, 0.0025466/step Wall: 52.928, 0.0025466/step, 0.000169773 hours remaining, 198.769531 MB of memory in use. ENERGY: 20160 297.1834 965.1949 1764.8197 44.2222 -265505.1970 31578.7619 76.1181 0.0000 10385.0992 -220393.7976 89.9046 -230778.8968 -220360.9722 89.7220 46.6577 86.7432 536581.1770 8.7676 8.6541 PRESSURE: 20200 -77.166 87.5916 -50.2254 29.9658 -34.654 7.64969 1.1389 -21.308 2.4944 GPRESSURE: 20200 -37.282 99.7381 -28.4677 63.5191 -6.24263 25.8656 -32.8482 5.7233 52.374 PRESSAVG: 20200 -53.0358 -4.93764 3.43398 -56.8493 65.9787 17.701 60.6689 14.7879 13.9364 GPRESSAVG: 20200 -52.4259 -6.32413 6.39541 -58.0127 64.5725 15.4565 59.3144 14.3014 14.4336 TIMING: 20200 CPU: 53.0298, 0.00254576/step Wall: 53.0298, 0.00254576/step, 0.000141431 hours remaining, 198.769531 MB of memory in use. ENERGY: 20200 306.6551 947.0534 1744.7335 48.1172 -265477.0860 31531.4402 76.8651 0.0000 10418.7705 -220403.4510 90.1961 -230822.2216 -220370.1180 89.9841 -36.4419 2.9498 536437.9601 8.9598 8.8601 PRESSURE: 20240 -18.6064 89.3386 11.2729 24.8601 12.314 -0.671089 13.381 -47.5165 214.544 GPRESSURE: 20240 -2.31231 121.199 38.5822 1.95723 83.3858 31.6082 9.86999 -75.2829 246.761 PRESSAVG: 20240 -41.038 64.1621 0.229051 0.759094 -37.2756 0.798721 15.2892 -35.5557 80.6804 GPRESSAVG: 20240 -43.5557 68.2729 1.26306 -2.0633 -35.994 5.67814 14.5776 -31.6142 81.9009 TIMING: 20240 CPU: 53.1312, 0.00253351/step Wall: 53.1312, 0.00253351/step, 0.000112601 hours remaining, 198.769531 MB of memory in use. ENERGY: 20240 306.6236 944.9942 1748.9943 43.6357 -265750.9929 31759.6329 79.8814 0.0000 10456.4799 -220410.7509 90.5226 -230867.2308 -220378.0478 90.2356 69.4173 109.2780 535985.8695 0.7889 0.7837 LDB: ============= START OF LOAD BALANCING ============== 56.7595 LDB: ============== END OF LOAD BALANCING =============== 56.7596 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56.7613 PRESSURE: 20280 -84.3922 -7.28734 78.9919 -64.0074 -81.5234 2.51086 59.9974 -58.087 -21.0116 GPRESSURE: 20280 -27.2712 -65.8748 80.0263 -85.856 -27.4303 1.32911 40.4539 -36.243 -6.40245 PRESSAVG: 20280 -55.9842 88.2722 -53.5262 25.981 18.2235 36.7546 -55.8583 -20.899 17.3894 GPRESSAVG: 20280 -54.5177 84.0261 -55.0325 26.4815 19.2168 32.0905 -58.8333 -15.6359 15.2509 TIMING: 20280 CPU: 53.2359, 0.00261816/step Wall: 53.2359, 0.00261816/step, 8.72721e-05 hours remaining, 200.292969 MB of memory in use. ENERGY: 20280 298.5766 951.3599 1742.2880 44.4447 -265503.5598 31523.9754 77.8996 0.0000 10482.1860 -220382.8296 90.7451 -230865.0156 -220348.6191 90.0312 -62.3091 -20.3680 536225.2761 -6.7904 -6.6834 PRESSURE: 20320 -65.1436 61.771 55.2033 70.3031 -194.981 -19.7607 72.2641 -83.4773 -33.126 GPRESSURE: 20320 -32.2948 93.4451 55.8955 27.1478 -142.795 -73.2451 56.4789 -56.1894 -3.04762 PRESSAVG: 20320 39.7604 -4.57718 66.8708 -30.5536 -6.45571 -18.7578 58.3313 -76.2073 9.95676 GPRESSAVG: 20320 40.1172 -1.48377 66.2539 -39.0928 -5.22534 -23.3241 63.3815 -77.9864 8.61183 TIMING: 20320 CPU: 53.3375, 0.00253987/step Wall: 53.3375, 0.00253987/step, 5.64415e-05 hours remaining, 200.292969 MB of memory in use. ENERGY: 20320 301.2579 955.3961 1742.8865 42.0577 -265358.4227 31486.9784 76.7111 0.0000 10371.3620 -220381.7730 89.7857 -230753.1350 -220348.5080 89.9603 -97.7501 -59.3790 536771.7316 14.4205 14.5012 PRESSURE: 20360 -22.9233 -12.6962 -33.8581 105.997 -53.5758 -42.6838 0.0838606 -94.57 -115.084 GPRESSURE: 20360 -6.45516 35.1519 -39.2672 69.6807 -28.689 -67.0926 -2.38646 -9.18863 -39.2014 PRESSAVG: 20360 34.7238 22.4591 -1.60797 89.8088 11.8065 22.1072 27.1523 -41.8295 -47.3855 GPRESSAVG: 20360 35.6031 22.6766 -1.10044 96.4277 10.0992 26.9525 27.3622 -48.4688 -46.8516 TIMING: 20360 CPU: 53.4392, 0.00254365/step Wall: 53.4392, 0.00254365/step, 2.82628e-05 hours remaining, 200.292969 MB of memory in use. ENERGY: 20360 297.0443 972.4923 1748.0712 45.1382 -265644.7820 31708.1231 76.6302 0.0000 10416.6038 -220380.6788 90.1773 -230797.2826 -220346.9037 90.1072 -63.8611 -24.7819 536677.2201 -0.2851 -0.3831 LDB: ============= START OF LOAD BALANCING ============== 57.0167 LDB: Largest compute 5788 load 0.018121 is 15.4% of average load 0.118027 LDB: Average compute 0.001351 is 1.1% of average load 0.118027 LDB: TIME 57.0202 LOAD: AVG 0.118027 MAX 0.164539 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.293 MB LDB: TIME 57.0206 LOAD: AVG 0.118027 MAX 0.164539 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.293 MB LDB: TIME 57.0207 LOAD: AVG 0.118027 MAX 0.164539 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 57.0228 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.027 PRESSURE: 20400 -5.96556 8.54019 -20.2104 161.314 -18.9201 -48.5828 -28.0417 -55.3406 33.5082 GPRESSURE: 20400 38.0054 25.9977 4.56397 121.326 49.4972 -20.7182 -36.3896 -49.8395 36.0816 PRESSAVG: 20400 -6.30273 43.8807 27.6268 176.542 -39.0667 -66.5788 35.7076 -97.8189 46.6628 GPRESSAVG: 20400 -4.30929 43.6969 23.6187 171.946 -42.7029 -67.7422 36.0404 -89.8156 47.9399 TIMING: 20400 CPU: 53.5523, 0.00282702/step Wall: 53.5523, 0.00282702/step, 0 hours remaining, 199.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20400 300.5294 972.9075 1745.4561 44.1976 -265542.1397 31650.0737 77.4818 0.0000 10399.6242 -220351.8694 90.0303 -230751.4936 -220319.4108 90.1248 2.8742 41.1947 536801.6551 0.4311 0.3092 TCL: Setting parameter langevintemp to 93 TCL: Setting parameter langevinpistontemp to 93 TCL: Running for 600 steps PRESSURE: 20400 -9.3368 10.9761 -19.1435 163.75 -18.6614 -48.7003 -26.975 -55.4585 34.266 GPRESSURE: 20400 37.832 25.9217 4.72216 121.25 49.5204 -21.0148 -36.2315 -50.1365 36.2129 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 300.5294 972.9075 1745.4561 44.1976 -265542.1399 31650.0737 77.4818 0.0000 10399.3028 -220352.1909 90.0276 -230751.4937 -220319.3682 90.0276 2.0893 41.1884 536801.6551 2.0893 41.1884 PRESSURE: 20440 -169.034 17.0267 121.196 134.392 -161.527 25.1591 113.237 62.7417 -54.5971 GPRESSURE: 20440 -138.029 -25.2944 151.996 147.21 -99.2442 70.609 112.306 68.0624 -30.3865 PRESSAVG: 20440 -2.11748 -21.5735 35.6259 125.681 -39.7905 -12.1779 27.1484 6.78416 84.7695 GPRESSAVG: 20440 -5.20031 -22.7664 41.9707 126.299 -39.5147 -13.0707 24.2247 5.12661 87.3113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20440 CPU: 53.6601, 0.00254821/step Wall: 53.6601, 0.00254821/step, 0.000396388 hours remaining, 199.281250 MB of memory in use. ENERGY: 20440 296.8670 961.5263 1740.3395 46.4571 -265234.2446 31373.0110 76.0909 0.0000 10391.9695 -220347.9832 89.9641 -230739.9527 -220315.7910 90.2636 -128.3859 -89.2200 536834.2843 14.2872 14.1988 PRESSURE: 20480 19.9015 -29.2883 -29.9142 67.8107 -18.109 -31.3518 2.74998 20.1022 96.5238 GPRESSURE: 20480 79.1065 -99.3585 -91.5866 135.921 22.6357 -26.0529 47.6887 -12.8693 118.871 PRESSAVG: 20480 24.5133 12.0187 32.9629 115.943 -20.0466 -63.5432 40.6059 -16.6362 14.9152 GPRESSAVG: 20480 28.3681 6.46064 28.8722 120.037 -19.6957 -64.162 42.3504 -23.7232 10.8305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20480 CPU: 53.7617, 0.00253792/step Wall: 53.7617, 0.00253792/step, 0.000366589 hours remaining, 199.281250 MB of memory in use. ENERGY: 20480 296.9939 938.7291 1750.4182 43.7336 -265514.1172 31611.4846 77.3490 0.0000 10444.8157 -220350.5931 90.4216 -230795.4088 -220319.2720 90.4566 32.7721 73.5378 536464.9094 6.4607 6.5010 PRESSURE: 20520 -82.4741 60.8783 64.1748 109.468 101.315 -91.6428 104.564 -58.5598 130 GPRESSURE: 20520 -17.1016 117.774 61.3829 63.0729 130.737 -90.5323 105.327 -65.4063 158.889 PRESSAVG: 20520 -20.4831 27.3096 -9.63363 98.3973 -2.89626 -4.98287 31.6118 39.5268 60.9026 GPRESSAVG: 20520 -26.0269 30.0304 -5.73614 98.7176 -2.10991 -5.80402 32.317 46.2745 66.0588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20520 CPU: 53.8626, 0.00252338/step Wall: 53.8626, 0.00252338/step, 0.00033645 hours remaining, 199.281250 MB of memory in use. ENERGY: 20520 303.0064 963.5839 1734.6148 42.8013 -265647.3141 31759.8453 81.3568 0.0000 10412.9619 -220349.1437 90.1458 -230762.1056 -220314.6387 90.3202 49.6137 90.8413 536616.2952 12.5077 12.6406 PRESSURE: 20560 -17.4404 114.876 -62.4362 82.1356 -54.0133 132.855 -54.2086 123.545 -50.3253 GPRESSURE: 20560 33.1125 206.84 -44.2448 1.0914 -22.6083 126.7 -76.375 90.4938 -18.2358 PRESSAVG: 20560 -65.9646 -2.32748 -24.2962 2.99329 -0.67853 -5.41517 3.08853 2.18272 29.9785 GPRESSAVG: 20560 -63.0771 -5.07514 -33.8478 0.527006 0.120735 -0.0345211 6.43541 0.240972 26.4279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20560 CPU: 53.9642, 0.0025397/step Wall: 53.9642, 0.0025397/step, 0.000310408 hours remaining, 199.281250 MB of memory in use. ENERGY: 20560 298.1053 949.5163 1748.0786 41.5197 -265500.8506 31620.7859 75.3500 0.0000 10440.6219 -220326.8729 90.3853 -230767.4948 -220293.2961 90.2254 -40.5930 -2.5772 536779.9718 -12.2215 -12.1762 PRESSURE: 20600 -196.403 -6.6446 -45.5104 -78.6288 -60.5004 -21.7991 -82.4771 -29.0601 -49.9508 GPRESSURE: 20600 -164.799 17.7042 -29.3551 -69.7765 -34.0146 5.95091 -49.8839 -51.3765 9.98373 PRESSAVG: 20600 -19.2391 54.5245 23.6722 3.43601 -23.7469 -33.965 3.62801 -41.2485 57.4932 GPRESSAVG: 20600 -21.3714 61.6332 31.3126 5.69966 -23.0906 -37.6434 0.0321895 -39.1316 58.735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20600 CPU: 54.0658, 0.0025409/step Wall: 54.0658, 0.0025409/step, 0.000282323 hours remaining, 199.281250 MB of memory in use. ENERGY: 20600 303.8652 959.2228 1742.7103 47.9769 -265411.4105 31513.0542 77.4745 0.0000 10436.5654 -220330.5413 90.3501 -230767.1067 -220299.0431 90.4331 -102.2847 -62.9434 537148.3153 4.8357 4.7577 PRESSURE: 20640 16.9528 49.1845 -37.1037 -10.6958 -158.606 -55.1422 -74.6916 -38.5673 -74.9554 GPRESSURE: 20640 68.7007 71.8433 -2.66927 -18.6374 -129.003 -101.815 -81.1488 6.21814 -41.4983 PRESSAVG: 20640 -9.93578 37.5476 -62.8647 -30.4117 -24.3876 -18.4738 -91.6905 -15.1747 40.598 GPRESSAVG: 20640 -8.48799 37.0008 -64.7335 -34.144 -25.1773 -11.4601 -89.8125 -15.6777 40.4666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20640 CPU: 54.1669, 0.00252721/step Wall: 54.1669, 0.00252721/step, 0.000252721 hours remaining, 199.476562 MB of memory in use. ENERGY: 20640 301.1462 969.3267 1754.0373 42.5947 -265353.0449 31473.4658 75.6120 0.0000 10421.1789 -220315.6832 90.2169 -230736.8621 -220284.0895 90.4474 -72.2028 -33.9334 537016.2758 2.0915 2.2671 PRESSURE: 20680 -24.9931 123.334 143.46 61.3067 -121.575 -40.7926 110.993 -27.6844 5.95266 GPRESSURE: 20680 2.91322 75.1984 147.051 101.913 -66.4103 -46.5138 119.272 -31.6094 37.1469 PRESSAVG: 20680 7.40833 73.9559 13.3618 20.3746 -63.3545 -16.4817 -25.2948 1.78055 41.3799 GPRESSAVG: 20680 8.92323 77.1308 15.9047 19.0429 -66.2686 -22.9706 -22.5611 2.92153 42.675 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20680 CPU: 54.2685, 0.00254106/step Wall: 54.2685, 0.00254106/step, 0.000225872 hours remaining, 199.476562 MB of memory in use. ENERGY: 20680 303.8042 946.6070 1747.1914 44.7011 -265425.4412 31558.5163 72.3401 0.0000 10445.3817 -220306.8995 90.4265 -230752.2812 -220274.8666 90.4909 -46.8717 -8.7834 536563.9716 -4.8554 -4.8901 PRESSURE: 20720 -156.308 72.7911 -34.6505 84.8632 -66.3286 -69.2519 -46.3111 -34.7258 -58.6234 GPRESSURE: 20720 -73.136 52.8493 -0.268694 44.1206 -24.4118 -31.5338 -17.0237 -94.0403 -65.7387 PRESSAVG: 20720 -6.23142 135.76 86.0543 108.117 -23.9074 -73.7523 67.1197 -53.0953 10.0626 GPRESSAVG: 20720 -6.21088 129.693 85.3358 109.927 -23.1359 -71.1047 65.7977 -57.8554 8.76929 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20720 CPU: 54.3708, 0.00255661/step Wall: 54.3708, 0.00255661/step, 0.000198848 hours remaining, 199.476562 MB of memory in use. ENERGY: 20720 307.3366 951.1853 1750.6172 46.1137 -265336.3376 31472.3479 71.6845 0.0000 10406.7741 -220330.2783 90.0922 -230737.0525 -220298.0173 90.5284 -93.7534 -54.4288 536737.5340 -6.6921 -6.8592 PRESSURE: 20760 -14.3764 -55.641 8.72971 -52.1867 -121.996 7.4937 -2.3063 31.5971 69.259 GPRESSURE: 20760 13.3109 -75.9424 -2.37921 -50.1612 -77.0007 7.21608 -0.513893 14.0014 102.266 PRESSAVG: 20760 -54.2295 38.2886 70.478 46.5485 15.3747 -3.84275 46.9274 28.1497 42.5311 GPRESSAVG: 20760 -56.5155 39.4884 68.4088 45.7707 17.2438 -3.7475 46.4275 28.8045 43.1382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20760 CPU: 54.4722, 0.00253511/step Wall: 54.4722, 0.00253511/step, 0.000169008 hours remaining, 199.476562 MB of memory in use. ENERGY: 20760 293.7935 961.0071 1746.4672 42.3446 -265468.7956 31562.4595 73.3795 0.0000 10459.1181 -220330.2261 90.5454 -230789.3442 -220295.5055 90.3984 -22.3711 12.8587 536519.3919 1.2254 1.2888 PRESSURE: 20800 136.362 141.721 119.538 133.407 152.098 -10.9888 173.272 -12.0604 -119.76 GPRESSURE: 20800 161.862 127.701 109.329 112.563 202.84 -33.8225 178.309 2.3265 -80.3893 PRESSAVG: 20800 15.6245 32.299 57.7265 28.7984 -24.3501 -41.2301 81.648 -24.1744 19.7035 GPRESSAVG: 20800 17.9512 30.066 59.6861 32.3246 -26.8866 -45.0135 76.8526 -22.9781 20.1102 TIMING: 20800 CPU: 54.5738, 0.00253948/step Wall: 54.5738, 0.00253948/step, 0.000141082 hours remaining, 199.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20800 297.0524 951.9491 1744.5170 46.2893 -265717.5518 31812.3299 74.4669 0.0000 10457.4155 -220333.5316 90.5306 -230790.9471 -220302.4496 90.6963 56.2335 94.7711 536084.8998 3.6593 3.7249 PRESSURE: 20840 -112.335 15.499 49.696 26.5913 -40.6031 -13.8568 109.949 -59.2596 -134.856 GPRESSURE: 20840 -90.0104 10.5608 61.3885 -14.7337 -5.53223 -5.69125 118.179 -83.1824 -79.0913 PRESSAVG: 20840 13.1569 30.9277 56.0495 29.8047 0.558348 -19.7257 121.933 -42.7238 -22.5041 GPRESSAVG: 20840 11.3397 33.8968 55.2655 28.1431 4.93781 -15.6802 125.924 -47.371 -25.394 TIMING: 20840 CPU: 54.6751, 0.00253273/step Wall: 54.6751, 0.00253273/step, 0.000112566 hours remaining, 199.476562 MB of memory in use. ENERGY: 20840 303.5865 954.5702 1754.6746 48.0810 -265490.9943 31575.1059 74.7737 0.0000 10463.3344 -220316.8680 90.5819 -230780.2024 -220284.6266 90.8089 -95.9316 -58.2113 536619.4048 -2.9296 -3.0388 PRESSURE: 20880 -36.9658 75.3559 -17.394 99.6901 75.3244 60.6175 5.9062 -12.7496 -95.4347 GPRESSURE: 20880 -39.8202 65.0329 36.2019 118.346 80.4357 37.0558 -35.1536 -18.445 20.3878 PRESSAVG: 20880 -9.3882 39.2587 16.6581 59.1864 44.3434 25.4122 51.8857 -34.815 -0.318256 GPRESSAVG: 20880 -9.24549 36.2679 17.7121 58.7369 42.1128 23.4707 47.3734 -34.8494 2.83 TIMING: 20880 CPU: 54.7765, 0.00253561/step Wall: 54.7765, 0.00253561/step, 8.45203e-05 hours remaining, 199.476562 MB of memory in use. ENERGY: 20880 303.4592 964.9004 1756.7136 39.9177 -265610.9292 31650.7252 78.2954 0.0000 10501.5414 -220315.3765 90.9127 -230816.9179 -220281.8571 90.6862 -19.0254 20.3344 536465.7538 11.5456 11.8991 PRESSURE: 20920 43.7707 122.55 -6.39536 127.948 -30.3781 -57.0978 -12.3654 -119.761 111.343 GPRESSURE: 20920 67.2118 141.967 -54.7718 130.165 12.9673 -13.2935 31.3859 -146.999 158.936 PRESSAVG: 20920 -11.9254 68.6637 -15.8063 92.8253 1.91764 21.3442 -0.820734 -50.7119 -7.09542 GPRESSAVG: 20920 -9.46547 74.8337 -17.4576 91.6807 -0.208076 21.83 2.78121 -48.6558 -8.30366 TIMING: 20920 CPU: 54.8784, 0.00254782/step Wall: 54.8784, 0.00254782/step, 5.66182e-05 hours remaining, 199.476562 MB of memory in use. ENERGY: 20920 303.9628 946.2866 1748.4462 43.6598 -265565.1236 31652.1629 77.4966 0.0000 10506.9256 -220286.1831 90.9593 -230793.1087 -220254.1762 90.6657 41.5785 79.7051 536211.9335 -5.7011 -5.9924 PRESSURE: 20960 -25.9891 64.4774 48.7348 61.1349 -33.522 101.882 19.9043 52.5123 -59.1098 GPRESSURE: 20960 20.4654 72.801 64.1325 78.7059 13.9447 112.021 63.6526 39.4797 -30.3112 PRESSAVG: 20960 16.0611 51.0695 34.2727 46.9953 -21.038 36.4572 5.19182 -17.8276 -31.2285 GPRESSAVG: 20960 11.9528 49.365 30.0628 46.9329 -18.2489 35.3248 3.94322 -11.5638 -29.1964 TIMING: 20960 CPU: 54.9797, 0.0025318/step Wall: 54.9797, 0.0025318/step, 2.81311e-05 hours remaining, 199.476562 MB of memory in use. ENERGY: 20960 302.0260 941.8141 1739.6376 46.6849 -265381.4273 31499.3967 74.1770 0.0000 10503.0298 -220274.6611 90.9255 -230777.6909 -220239.7077 90.8475 -39.5403 1.3663 536079.5907 -12.0685 -11.8308 PRESSURE: 21000 14.6546 -27.2659 72.0045 -24.4736 63.9842 72.9019 60.8472 37.3977 4.62616 GPRESSURE: 21000 31.357 -76.774 75.5025 -8.85689 131.758 53.7383 29.9062 7.86317 36.2376 PRESSAVG: 21000 -4.02271 26.433 58.1608 30.6532 19.6795 66.655 41.9998 24.5626 -3.57188 GPRESSAVG: 21000 -3.17578 23.3953 60.0889 35.4113 24.0418 69.4098 46.1634 16.5285 -7.38873 TIMING: 21000 CPU: 55.0835, 0.00259581/step Wall: 55.0835, 0.00259581/step, 0 hours remaining, 199.476562 MB of memory in use. ENERGY: 21000 298.7359 964.4362 1738.9871 45.9228 -265596.1193 31683.5242 75.7861 0.0000 10522.7999 -220265.9273 91.0967 -230788.7272 -220232.0658 90.8161 27.7550 66.4510 535960.5063 4.0283 4.4924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES 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 14.8934 -28.129 72.0036 -25.3369 63.0389 73.472 60.8461 37.9675 3.82602 GPRESSURE: 21000 31.3906 -76.7837 75.51 -8.86673 131.789 53.5675 29.9135 7.6921 36.1344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 21000 298.7359 964.4362 1738.9871 45.9228 -265596.1194 31683.5239 75.7861 0.0000 10522.4849 -220266.2426 91.0940 -230788.7275 -220232.8351 91.0940 27.2528 66.4381 535960.5063 27.2528 66.4381 PRESSURE: 21040 -28.2823 150.583 63.2769 133.978 -112.17 -2.43982 101.528 -15.5072 170.569 GPRESSURE: 21040 4.49194 170.338 48.4927 132.278 -67.8142 -25.2879 72.5847 30.1559 208.986 PRESSAVG: 21040 -30.7163 70.0364 37.6354 55.7618 -53.9663 10.1146 38.3203 -13.0986 58.5083 GPRESSAVG: 21040 -27.9349 70.3111 36.8104 48.2143 -55.784 6.46641 36.8172 -9.02609 56.593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21040 CPU: 55.209, 0.00255076/step Wall: 55.209, 0.00255076/step, 0.000396785 hours remaining, 199.476562 MB of memory in use. ENERGY: 21040 307.6949 950.3991 1754.3991 42.3606 -265582.5799 31674.3213 79.4361 0.0000 10500.1351 -220273.8336 90.9005 -230773.9688 -220239.2600 90.8598 10.0389 48.5547 536012.4814 -8.7248 -9.0420 PRESSURE: 21080 -59.7596 102.63 72.5594 55.6175 -183.727 -3.19481 152.626 7.15863 91.5909 GPRESSURE: 21080 -8.22978 102.392 128.399 46.0019 -147.494 10.0397 113.713 2.04716 117.445 PRESSAVG: 21080 -15.4421 69.193 38.1204 38.6673 -19.9433 78.6936 105.646 78.8845 74.298 GPRESSAVG: 21080 -17.7732 71.3909 40.8192 43.8691 -17.2116 78.869 103.169 77.5767 73.9186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21080 CPU: 55.3099, 0.00252212/step Wall: 55.3099, 0.00252212/step, 0.000364306 hours remaining, 199.476562 MB of memory in use. ENERGY: 21080 283.7460 939.3555 1751.4574 47.8654 -265414.9263 31484.9063 79.6114 0.0000 10534.0776 -220293.9067 91.1943 -230827.9843 -220258.7616 90.8143 -50.6319 -12.7598 536258.8804 12.9709 12.9779 PRESSURE: 21120 -160.363 37.1104 -19.9572 15.8743 17.7604 85.5587 33.9481 113.159 -59.5977 GPRESSURE: 21120 -109.341 51.4502 12.4247 5.62918 51.3129 85.216 -6.34879 128.263 -22.5586 PRESSAVG: 21120 -14.1596 16.9887 2.97505 -16.9243 -25.8533 4.64704 72.2527 23.3642 19.8012 GPRESSAVG: 21120 -12.7065 15.1071 1.65408 -19.366 -27.3962 5.92772 72.6267 26.3135 20.1977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21120 CPU: 55.4113, 0.00253306/step Wall: 55.4113, 0.00253306/step, 0.000337741 hours remaining, 199.476562 MB of memory in use. ENERGY: 21120 315.8849 944.2077 1738.3655 44.2879 -265472.8529 31539.2223 78.0192 0.0000 10503.7246 -220309.1407 90.9316 -230812.8654 -220274.8241 90.7898 -67.4000 -26.8623 536192.5412 -6.7373 -6.6350 PRESSURE: 21160 -2.06418 102.272 33.326 43.1939 177.653 25.5594 75.7261 54.3171 221.968 GPRESSURE: 21160 44.9431 124.691 57.2922 21.9716 176.421 18.3678 101.692 71.8785 292.716 PRESSAVG: 21160 -79.788 64.6326 -21.6302 20.4004 4.11864 13.392 31.4793 45.5851 83.3282 GPRESSAVG: 21160 -81.0063 64.2125 -14.3792 27.0891 1.51811 13.3351 27.4705 41.0734 86.949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21160 CPU: 55.5128, 0.00253834/step Wall: 55.5128, 0.00253834/step, 0.000310241 hours remaining, 199.476562 MB of memory in use. ENERGY: 21160 297.9227 956.2169 1748.0797 42.1391 -265640.1936 31765.5277 80.4562 0.0000 10436.3534 -220313.4979 90.3483 -230749.8513 -220278.3263 90.7082 132.5189 171.3601 535796.9488 2.5530 2.4869 PRESSURE: 21200 -15.3022 30.1017 -85.4381 -24.4531 -79.7054 -38.9636 -76.3792 -33.0006 -92.7962 GPRESSURE: 21200 -6.08628 12.0756 -106.45 -29.488 -30.413 -71.8681 -45.9944 -51.0236 -36.9495 PRESSAVG: 21200 -40.2725 87.0526 -22.9727 31.0815 31.9891 -56.6683 -0.817937 -39.1078 22.1543 GPRESSAVG: 21200 -36.5392 84.3308 -29.1408 24.4382 29.9278 -55.8382 4.07707 -33.9104 20.423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21200 CPU: 55.6145, 0.00254233/step Wall: 55.6145, 0.00254233/step, 0.000282481 hours remaining, 199.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21200 285.6569 969.8251 1743.6374 44.0970 -265560.8080 31600.7050 73.2504 0.0000 10520.8405 -220322.7957 91.0797 -230843.6362 -220291.2029 90.9872 -62.6012 -24.4829 536169.0256 4.6236 4.6039 PRESSURE: 21240 -127.387 101.544 -19.1238 78.4492 90.0436 81.6406 15.1858 86.8583 -9.04717 GPRESSURE: 21240 -97.4995 45.0353 14.7806 132.589 105.435 102.008 34.9022 66.6476 69.6737 PRESSAVG: 21240 -115.126 77.3451 -31.8777 44.0405 37.5884 34.9785 -10.9027 41.501 85.9067 GPRESSAVG: 21240 -116.233 79.7841 -32.6106 47.4455 35.0759 30.1954 -10.0613 39.7491 89.3569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21240 CPU: 55.7161, 0.00254119/step Wall: 55.7161, 0.00254119/step, 0.000254119 hours remaining, 199.476562 MB of memory in use. ENERGY: 21240 297.7449 960.3087 1739.5257 49.8133 -265538.2100 31601.8009 71.9804 0.0000 10512.7640 -220304.2721 91.0098 -230817.0361 -220269.2870 90.8981 -15.4636 25.8698 536177.8430 2.7896 2.7332 PRESSURE: 21280 -279.886 75.4446 -39.1928 72.4571 -35.6026 -0.27814 -7.28155 -2.06234 -64.4532 GPRESSURE: 21280 -219.652 90.5539 -22.7934 70.0033 -5.69616 -16.5542 6.76448 63.9893 -40.9531 PRESSAVG: 21280 -91.0671 54.6632 -3.52409 40.2483 37.1739 -24.7783 28.3696 -22.1357 56.6494 GPRESSAVG: 21280 -91.095 52.9321 -4.03999 39.8781 41.4346 -19.4165 27.4053 -22.1175 51.9096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21280 CPU: 55.818, 0.00254662/step Wall: 55.818, 0.00254662/step, 0.000226366 hours remaining, 199.476562 MB of memory in use. ENERGY: 21280 305.7828 957.8201 1753.6140 45.4836 -265254.8443 31392.7024 72.8191 0.0000 10433.9565 -220292.6658 90.3276 -230726.6224 -220257.7511 90.8791 -126.6474 -88.7671 536904.4521 0.9187 0.7497 PRESSURE: 21320 -14.6833 -32.2152 32.4949 21.627 40.7908 11.0374 87.7744 11.536 5.61473 GPRESSURE: 21320 29.457 -14.8137 41.8817 64.2842 42.975 -8.64007 140.403 63.2251 78.2378 PRESSAVG: 21320 -65.8248 61.3544 17.1594 94.3142 8.01407 39.8979 60.9352 41.3939 36.8911 GPRESSAVG: 21320 -67.6759 67.5644 22.5363 97.4747 6.62437 40.3747 53.3648 40.6558 41.0655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21320 CPU: 55.9199, 0.00254748/step Wall: 55.9199, 0.00254748/step, 0.000198137 hours remaining, 199.476562 MB of memory in use. ENERGY: 21320 302.8741 953.7043 1740.5132 43.9810 -265570.4865 31675.7027 75.0331 0.0000 10493.4595 -220285.2186 90.8427 -230778.6781 -220252.0481 90.8601 10.5741 50.2233 536284.9818 -6.9732 -6.6620 PRESSURE: 21360 8.64551 50.0485 14.1763 120.48 12.0203 72.9955 50.7932 57.8283 -169.806 GPRESSURE: 21360 51.0722 47.5122 17.7727 132.103 26.9581 109.186 39.3261 31.7945 -114.665 PRESSAVG: 21360 21.7197 0.304467 57.8697 58.1805 -9.7005 28.7645 101.201 17.1623 -38.0633 GPRESSAVG: 21360 24.9625 -4.70396 52.746 59.0631 -12.6242 22.7844 105.668 19.7715 -38.2061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21360 CPU: 56.0211, 0.00252973/step Wall: 56.0211, 0.00252973/step, 0.000168649 hours remaining, 199.476562 MB of memory in use. ENERGY: 21360 308.7243 963.3165 1752.1463 43.0648 -265508.8454 31583.9442 74.8385 0.0000 10512.4227 -220270.3881 91.0069 -230782.8108 -220239.2154 90.8726 -49.7135 -12.2116 536629.7546 -8.6814 -8.6226 PRESSURE: 21400 -106.766 34.6784 62.7203 113.679 -79.0342 27.4637 57.6059 1.6823 1.90314 GPRESSURE: 21400 -91.3069 30.8612 43.0796 138.89 -26.3602 37.7097 65.5735 -16.7126 40.4221 PRESSAVG: 21400 -39.6344 55.9456 47.1669 131.005 16.3863 67.3329 60.7732 50.8349 -17.5144 GPRESSAVG: 21400 -41.9982 55.452 48.4079 132.082 20.2288 73.8723 63.2355 48.4528 -19.0829 TIMING: 21400 CPU: 56.1227, 0.00254008/step Wall: 56.1227, 0.00254008/step, 0.000141116 hours remaining, 199.476562 MB of memory in use. ENERGY: 21400 303.4381 971.6985 1748.4505 42.6213 -265282.2658 31403.2389 71.5010 0.0000 10499.9337 -220241.3837 90.8987 -230741.3174 -220206.4276 91.0141 -61.2990 -25.7483 536364.9453 -13.5875 -13.6174 PRESSURE: 21440 -68.343 -56.8744 105.239 19.1218 -158.851 -22.9623 59.9747 -31.0574 -100.151 GPRESSURE: 21440 -4.79097 -102.592 108.478 85.2647 -146.847 -2.59758 74.453 -76.7951 -64.2436 PRESSAVG: 21440 63.055 11.4023 84.183 89.5592 -49.8502 -12.4279 58.4459 -32.9013 -1.52418 GPRESSAVG: 21440 65.1027 18.1075 83.3755 84.5026 -49.9933 -13.368 57.7429 -37.3179 -3.53562 TIMING: 21440 CPU: 56.2241, 0.00253537/step Wall: 56.2241, 0.00253536/step, 0.000112683 hours remaining, 199.476562 MB of memory in use. ENERGY: 21440 296.8138 940.5173 1748.9068 41.5144 -265263.9229 31398.3054 74.6360 0.0000 10547.9241 -220215.3050 91.3142 -230763.2291 -220182.2104 91.1403 -109.1147 -71.9604 536455.0007 3.8935 3.8579 PRESSURE: 21480 28.0092 42.0029 21.0491 67.0608 116.979 2.5724 -70.3593 -7.41655 25.5234 GPRESSURE: 21480 78.9731 37.5785 45.2449 46.4909 162.505 -46.6589 -34.857 41.6401 48.7425 PRESSAVG: 21480 24.1553 -19.4846 85.0052 29.7061 29.5789 48.1317 15.015 38.8554 -17.8555 GPRESSAVG: 21480 24.9728 -22.0021 78.5969 32.1842 28.1432 46.0654 17.8318 41.2564 -17.1398 TIMING: 21480 CPU: 56.3258, 0.00254221/step Wall: 56.3258, 0.00254221/step, 8.47404e-05 hours remaining, 199.476562 MB of memory in use. ENERGY: 21480 299.5954 950.8088 1740.1662 47.3947 -265670.4295 31725.4075 75.5116 0.0000 10605.8001 -220225.7453 91.8152 -230831.5454 -220191.9899 91.4042 56.8372 96.7401 536079.6398 11.9596 11.9921 PRESSURE: 21520 49.0799 10.4629 80.1877 -0.299231 72.9996 80.426 -14.6065 87.4679 92.4642 GPRESSURE: 21520 88.9244 12.5407 72.7425 33.9274 94.3202 67.5689 -58.4807 87.6909 153.539 PRESSAVG: 21520 -19.1724 32.6251 77.3111 35.8524 -27.68 -15.5301 -22.0971 -12.3598 39.8371 GPRESSAVG: 21520 -20.3971 32.1853 80.9334 33.0516 -29.368 -15.0219 -27.6961 -5.63699 42.974 TIMING: 21520 CPU: 56.4275, 0.00254324/step Wall: 56.4275, 0.00254324/step, 5.65164e-05 hours remaining, 199.476562 MB of memory in use. ENERGY: 21520 304.2724 943.3067 1745.6903 42.8434 -265380.5979 31557.7362 77.4975 0.0000 10479.0768 -220230.1747 90.7182 -230709.2514 -220198.7143 91.2219 71.5146 112.2612 536335.0076 -2.3384 -2.2637 PRESSURE: 21560 -144.586 103.695 -35.8273 58.259 -19.2118 -40.5651 -105.818 -29.3341 -46.1158 GPRESSURE: 21560 -126.598 87.6323 -29.987 44.2131 55.6015 -74.7593 -141.052 -46.0619 -23.9715 PRESSAVG: 21560 -90.3565 76.7076 54.928 45.8728 25.4588 14.3174 -25.0195 23.5936 61.5173 GPRESSAVG: 21560 -90.2793 73.1455 56.5615 49.471 26.8899 12.817 -24.9518 19.6451 59.7721 TIMING: 21560 CPU: 56.5295, 0.00254975/step Wall: 56.5295, 0.00254975/step, 2.83306e-05 hours remaining, 199.476562 MB of memory in use. ENERGY: 21560 299.6367 978.4415 1746.8089 42.4397 -265293.2133 31411.8058 78.9499 0.0000 10508.0668 -220227.0641 90.9691 -230735.1309 -220190.4558 91.0678 -69.9713 -31.6562 535971.2501 -1.1268 -1.2058 PRESSURE: 21600 -286.852 36.9381 143.249 -14.2343 43.4092 17.7245 140.036 36.1266 -122.902 GPRESSURE: 21600 -245.703 -52.2181 133.789 -22.7949 62.6722 -30.0754 179.714 60.9995 -68.6236 PRESSAVG: 21600 -62.6178 56.0519 48.4842 12.7106 86.6468 23.9573 3.83712 40.3194 21.8469 GPRESSAVG: 21600 -64.6468 59.4912 46.6406 7.61355 87.7061 23.5462 5.5072 34.1153 22.5967 TIMING: 21600 CPU: 56.6304, 0.00252303/step Wall: 56.6304, 0.00252303/step, 0 hours remaining, 199.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21600 309.4509 962.4169 1745.0932 47.5426 -265302.1164 31368.9369 76.9446 0.0000 10590.0778 -220201.6536 91.6791 -230791.7314 -220168.9587 91.1006 -122.1150 -83.8849 536241.0146 15.2920 15.2186 TCL: Setting parameter langevintemp to 95 TCL: Setting parameter langevinpistontemp to 95 TCL: Running for 600 steps PRESSURE: 21600 -286.762 34.9574 143.721 -16.2152 42.4953 15.7091 140.509 34.1114 -123.418 GPRESSURE: 21600 -245.963 -52.4272 133.612 -23.0041 62.985 -30.1617 179.537 60.9132 -68.5616 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 309.4509 962.4169 1745.0932 47.5426 -265302.1154 31368.9368 76.9446 0.0000 10589.7557 -220201.9747 91.6763 -230791.7304 -220169.6271 91.6763 -122.5616 -83.8467 536241.0146 -122.5616 -83.8467 PRESSURE: 21640 -176.135 87.4221 -58.4891 10.8155 100.221 -67.3094 13.5521 -63.8207 100.061 GPRESSURE: 21640 -111.862 111.294 -6.92878 -18.8995 151.333 -59.0352 -21.1874 -56.9255 101.46 PRESSAVG: 21640 -178.472 75.1142 -45.7741 9.94077 135.714 -25.9682 -2.87843 -18.9569 55.6792 GPRESSAVG: 21640 -177.724 75.059 -45.0752 12.6765 133.454 -24.6525 -3.46078 -13.7906 56.9565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21640 CPU: 56.738, 0.0025378/step Wall: 56.738, 0.0025378/step, 0.000394768 hours remaining, 199.476562 MB of memory in use. ENERGY: 21640 296.9603 956.7083 1756.2826 41.7115 -265444.8020 31538.6656 78.9691 0.0000 10593.7632 -220181.7414 91.7110 -230775.5046 -220150.1945 91.6091 8.0491 46.9766 536202.0786 4.3073 4.2291 PRESSURE: 21680 -96.147 114.198 -38.1462 44.9466 48.7241 -78.359 54.7383 -88.6636 8.51543 GPRESSURE: 21680 -77.0226 122.997 -10.2236 36.3936 60.4067 -40.4796 32.2608 -88.7667 94.0697 PRESSAVG: 21680 -94.8966 148.151 -25.8638 77.5769 8.89765 -2.71771 58.9347 -5.88484 79.6104 GPRESSAVG: 21680 -94.8347 148.729 -21.5022 75.2194 10.8213 -4.97345 56.2144 -2.52356 77.9455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21680 CPU: 56.8393, 0.00253281/step Wall: 56.8393, 0.00253281/step, 0.00036585 hours remaining, 199.476562 MB of memory in use. ENERGY: 21680 302.9535 974.2120 1748.6322 40.8922 -265481.6156 31600.1901 69.7569 0.0000 10599.8184 -220145.1603 91.7634 -230744.9787 -220109.7279 91.5942 -12.9692 25.8179 535882.9113 -2.1295 -2.0226 PRESSURE: 21720 -309.433 -48.9814 7.94856 -59.5247 45.022 37.8709 94.648 24.0031 108.147 GPRESSURE: 21720 -274.948 -52.68 31.1449 -65.6952 92.442 100.973 70.3031 -36.7413 142.394 PRESSAVG: 21720 -114.982 16.4892 -13.4197 -27.9891 54.9725 11.53 78.2261 -3.58464 63.0438 GPRESSAVG: 21720 -113.227 13.7149 -13.5593 -25.7831 54.2708 17.6561 76.7681 -7.76607 61.437 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21720 CPU: 56.9408, 0.0025367/step Wall: 56.9408, 0.0025367/step, 0.000338227 hours remaining, 199.476562 MB of memory in use. ENERGY: 21720 316.5510 947.7462 1745.8012 44.9786 -265345.1807 31505.1357 72.4386 0.0000 10590.8555 -220121.6739 91.6858 -230712.5294 -220089.6160 91.6564 -52.0880 -13.3707 536059.4330 1.0113 0.8268 PRESSURE: 21760 7.20122 76.17 79.261 126.232 -144.202 -86.4573 100.824 -88.7243 36.093 GPRESSURE: 21760 23.2732 100.586 86.9825 74.6368 -88.0695 -92.9027 56.7283 -58.3778 81.1132 PRESSAVG: 21760 -140.389 79.1367 31.998 99.8913 29.4709 -57.1037 90.2641 -63.9969 15.9349 GPRESSAVG: 21760 -142.301 74.5575 28.4619 101.844 31.5843 -58.846 93.9949 -59.8601 16.3651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21760 CPU: 57.042, 0.00252967/step Wall: 57.042, 0.00252967/step, 0.000309182 hours remaining, 199.476562 MB of memory in use. ENERGY: 21760 308.4236 945.9559 1752.3367 45.7811 -265355.6311 31515.9392 76.7635 0.0000 10599.4719 -220110.9592 91.7604 -230710.4310 -220078.6891 91.4585 -33.6358 5.4390 536154.4537 -31.6611 -31.4504 PRESSURE: 21800 -328.609 79.9463 23.9322 137.872 45.7385 -85.7547 10.7248 -84.7119 -78.0109 GPRESSURE: 21800 -275.304 89.057 32.5236 131.773 65.1606 -62.5575 -30.9879 -121.606 -33.4881 PRESSAVG: 21800 -76.465 56.9288 -48.8242 112.289 50.2176 -75.2691 -45.2377 -75.8044 56.1572 GPRESSAVG: 21800 -75.5906 59.0261 -48.7073 111.658 51.2628 -73.4078 -45.9585 -80.6623 53.5062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21800 CPU: 57.1439, 0.00254914/step Wall: 57.1439, 0.00254914/step, 0.000283238 hours remaining, 199.476562 MB of memory in use. ENERGY: 21800 294.1394 963.2944 1759.0093 47.9129 -265158.5868 31380.9290 77.8964 0.0000 10554.9156 -220080.4898 91.3747 -230635.4054 -220048.1341 91.9765 -120.2938 -81.2106 536449.6524 9.9699 9.7261 PRESSURE: 21840 -4.46703 17.055 25.9456 62.5619 -53.2923 -21.4842 -18.5307 -8.74971 11.6251 GPRESSURE: 21840 10.9436 0.89533 -0.650264 68.3821 -15.134 -1.07039 -14.3023 -33.0275 72.0452 PRESSAVG: 21840 -84.5164 6.24019 53.5319 59.1605 51.0645 -8.40273 16.2573 -8.3679 37.9441 GPRESSAVG: 21840 -85.6607 14.4894 55.0635 52.6364 50.192 -10.2376 16.8489 -8.45345 39.575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21840 CPU: 57.2451, 0.0025292/step Wall: 57.2451, 0.0025292/step, 0.00025292 hours remaining, 199.476562 MB of memory in use. ENERGY: 21840 298.3811 952.8224 1743.4489 45.0068 -265247.7899 31425.4088 74.2431 0.0000 10638.2330 -220070.2459 92.0960 -230708.4789 -220034.7608 91.8097 -15.3781 22.6183 535995.3039 1.4974 1.3688 PRESSURE: 21880 -128.993 29.844 133.372 67.6462 33.5304 98.4047 65.5295 111.283 -86.7646 GPRESSURE: 21880 -109.646 -14.0054 96.2383 78.9559 45.4938 107.098 77.4241 99.5859 -1.28091 PRESSAVG: 21880 -79.9542 10.3955 74.5044 48.3217 74.4476 -12.9628 9.79425 6.15682 43.0304 GPRESSAVG: 21880 -80.2975 5.63008 72.8126 54.1086 71.4126 -19.5968 12.4147 6.77628 46.5448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21880 CPU: 57.3469, 0.00254453/step Wall: 57.3469, 0.00254453/step, 0.000226181 hours remaining, 199.476562 MB of memory in use. ENERGY: 21880 312.5764 984.2888 1745.7909 44.9172 -265250.6846 31388.8318 76.6150 0.0000 10619.9477 -220077.7168 91.9377 -230697.6646 -220045.5816 92.1036 -60.7424 -21.8109 536153.7729 12.5079 12.5533 PRESSURE: 21920 -222.377 61.818 -13.2945 83.2856 -5.90185 -4.41787 -12.3452 15.6093 -11.7875 GPRESSURE: 21920 -207.153 81.3669 -4.27587 84.5083 69.1055 17.5566 -57.5978 -8.63452 21.9002 PRESSAVG: 21920 -89.296 51.9942 16.5844 83.86 36.0497 -9.95404 -11.7859 5.29814 59.2746 GPRESSAVG: 21920 -89.7161 52.2199 18.9337 81.0947 39.6816 0.082903 -15.5774 4.5782 56.4124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21920 CPU: 57.4476, 0.00251895/step Wall: 57.4476, 0.00251895/step, 0.000195919 hours remaining, 199.476562 MB of memory in use. ENERGY: 21920 305.4835 973.5611 1753.3672 43.9379 -265315.7571 31439.4476 79.0678 0.0000 10643.0099 -220077.8820 92.1374 -230720.8919 -220044.4678 92.0223 -80.0221 -38.7157 536480.6390 2.0094 2.1259 PRESSURE: 21960 -68.4067 73.5363 -80.558 49.5153 -0.942125 -36.5138 -63.4019 -62.1353 56.2455 GPRESSURE: 21960 -31.5283 93.2317 -33.3423 51.2328 30.601 27.1347 -102.207 -86.7051 99.6852 PRESSAVG: 21960 -141.248 17.6503 -21.5349 14.592 42.7938 27.8723 -10.7926 24.8824 81.8467 GPRESSAVG: 21960 -141.571 24.8904 -22.6423 14.2192 42.6322 21.3503 -11.7033 27.7784 82.2828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21960 CPU: 57.549, 0.00253408/step Wall: 57.549, 0.00253408/step, 0.000168939 hours remaining, 199.503906 MB of memory in use. ENERGY: 21960 297.2032 975.1244 1741.4165 45.6824 -265364.0980 31517.3256 72.9309 0.0000 10638.4716 -220075.9434 92.0981 -230714.4150 -220039.9610 92.1606 -4.3678 32.9193 536177.9526 -5.5357 -5.5521 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: 22000 -224.151 -18.2064 72.5517 -63.1879 -109.655 -30.5483 135.415 -92.1414 -75.6231 GPRESSURE: 22000 -177.66 -24.231 64.0529 -59.4415 -72.8867 -76.8871 99.0016 -70.3531 -41.8312 PRESSAVG: 22000 -56.3663 21.0226 15.0483 -15.6452 11.0432 2.87064 59.211 -37.8029 28.419 GPRESSAVG: 22000 -56.784 14.6051 20.5118 -16.9031 12.4645 -0.241203 53.8905 -36.7973 27.6749 TIMING: 22000 CPU: 57.6817, 0.00331865/step Wall: 57.6817, 0.00331865/step, 0.000184369 hours remaining, 199.503906 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: 22000 313.4873 948.5772 1744.4856 45.6734 -265157.3291 31341.7846 75.7658 0.0000 10633.6456 -220053.9096 92.0563 -230687.5552 -220020.9808 91.8847 -136.4766 -97.4594 536336.5248 -5.6347 -5.5482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 PRESSURE: 22040 124.218 95.0199 -15.2834 46.8327 188.479 -74.7333 37.6485 -132.181 -214.554 GPRESSURE: 22040 182.185 103.43 -55.4094 44.8847 210.81 -62.8272 65.1511 -114.853 -180.255 PRESSAVG: 22040 -60.1136 79.5191 -78.4676 30.4787 87.6922 -10.02 -24.6982 -78.7093 -36.3571 GPRESSAVG: 22040 -59.6741 81.113 -84.866 32.1575 87.1258 -0.695849 -15.4307 -86.6368 -35.2682 TIMING: 22040 CPU: 57.7856, 0.00259593/step Wall: 57.7856, 0.00259593/step, 0.000115375 hours remaining, 199.503906 MB of memory in use. ENERGY: 22040 304.1373 959.9435 1738.0177 41.5026 -265388.3399 31520.6033 76.1233 0.0000 10725.5515 -220022.4607 92.8519 -230748.0122 -219989.0764 92.0200 32.7144 70.9133 535855.5225 -2.9262 -2.6055 PRESSURE: 22080 -100.837 1.121 -84.9575 -32.3139 -111.927 57.1022 -76.1571 77.1553 -140.623 GPRESSURE: 22080 -87.1213 53.511 -44.0789 -87.5486 -37.6157 95.4432 -106.723 62.6745 -113.24 PRESSAVG: 22080 -3.52126 103.452 26.9769 51.8509 44.887 -68.4283 56.9382 -90.0354 -66.1268 GPRESSAVG: 22080 -4.12599 104.135 26.0683 50.255 45.1486 -72.6803 55.7534 -83.8936 -65.2852 TIMING: 22080 CPU: 57.8866, 0.00252678/step Wall: 57.8866, 0.00252678/step, 8.42261e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 22080 298.9461 974.5827 1760.5156 45.5734 -265290.2477 31428.2766 73.5791 0.0000 10696.7501 -220012.0240 92.6026 -230708.7741 -219978.4079 92.4554 -117.7955 -79.3258 536494.0259 -8.2537 -8.0875 PRESSURE: 22120 -7.17879 -17.088 62.1277 13.1119 101.163 -163.967 103.386 -95.6991 135.347 GPRESSURE: 22120 30.7586 -21.5197 35.4893 -29.8936 112.3 -132.566 158.676 -116.67 200.729 PRESSAVG: 22120 -92.9943 30.5762 22.6193 39.19 23.9537 -95.2026 57.3763 -46.3193 63.6354 GPRESSAVG: 22120 -88.7746 33.0594 27.0146 38.9217 22.8658 -96.7059 57.4146 -42.859 61.6681 TIMING: 22120 CPU: 57.9876, 0.00252484/step Wall: 57.9876, 0.00252484/step, 5.61076e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 22120 302.7514 949.5082 1763.9080 45.8348 -265547.5949 31785.0531 75.8273 0.0000 10663.6758 -219961.0362 92.3163 -230624.7120 -219930.5575 92.5071 76.4436 114.5959 535872.7762 -1.8017 -1.4136 PRESSURE: 22160 55.6614 44.9473 -0.581205 52.0006 133.548 -63.0805 36.7755 -14.5167 -57.5171 GPRESSURE: 22160 93.5263 9.36912 -13.6537 49.91 159.736 -40.329 31.415 -15.3521 2.86994 PRESSAVG: 22160 -50.505 74.4057 57.2044 97.3552 13.2815 -45.2331 88.6366 19.9627 -5.90549 GPRESSAVG: 22160 -50.9424 72.2189 55.7886 98.4622 12.1021 -40.8235 92.4524 13.0908 -4.37014 TIMING: 22160 CPU: 58.0895, 0.00254559/step Wall: 58.0895, 0.00254559/step, 2.82843e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 22160 292.1403 980.3472 1751.3402 44.6687 -265422.7666 31607.3087 73.9035 0.0000 10691.2965 -219981.7615 92.5554 -230673.0580 -219947.1248 92.3993 43.8975 85.3775 536006.4221 -14.3763 -14.4035 PRESSURE: 22200 -155.061 62.2836 -3.86639 39.8357 74.1674 -38.1226 15.8429 8.72391 -7.43353 GPRESSURE: 22200 -150.544 43.717 2.82047 67.0742 127.924 -70.9243 36.4178 49.9167 45.9529 PRESSAVG: 22200 -42.2153 16.1788 36.7713 11.4625 60.1969 -86.4434 69.9862 -41.2974 19.1648 GPRESSAVG: 22200 -44.0906 11.8962 41.9681 15.1402 60.8962 -89.4236 64.7526 -39.4397 19.8298 TIMING: 22200 CPU: 58.1908, 0.0025342/step Wall: 58.1908, 0.0025342/step, 0 hours remaining, 199.503906 MB of memory in use. ENERGY: 22200 298.4813 963.3365 1758.3793 41.1280 -265201.6433 31429.2233 78.8015 0.0000 10663.4690 -219968.8244 92.3145 -230632.2935 -219934.9881 92.4149 -29.4425 7.7777 535828.0951 12.3821 12.2118 TCL: Setting parameter langevintemp to 96 TCL: Setting parameter langevinpistontemp to 96 TCL: Running for 600 steps PRESSURE: 22200 -156.586 63.0037 -3.72309 40.5555 76.0969 -38.3266 15.986 8.51952 -9.16623 GPRESSURE: 22200 -150.435 43.5352 2.76777 66.8921 128.062 -70.9599 36.3649 49.8807 45.6725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 22200 298.4813 963.3365 1758.3793 41.1280 -265201.6444 31429.2232 78.8015 0.0000 10663.1442 -219969.1504 92.3117 -230632.2946 -219935.9095 92.3117 -29.8851 7.7665 535828.0951 -29.8851 7.7665 PRESSURE: 22240 -93.8 10.8906 20.3982 -17.7656 195.298 -58.2064 30.3787 -50.3234 131.848 GPRESSURE: 22240 -31.9045 -27.7281 80.4241 21.1024 232.76 -91.0178 -27.9152 -43.6119 150.587 PRESSAVG: 22240 -95.6847 29.5306 25.6662 -6.61082 38.7099 -33.1461 35.273 -2.28248 51.5307 GPRESSAVG: 22240 -98.2528 26.7175 21.8937 -7.34735 40.3909 -35.5804 34.557 -2.10906 53.1506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22240 CPU: 58.2981, 0.00254297/step Wall: 58.2981, 0.00254297/step, 0.000395572 hours remaining, 199.503906 MB of memory in use. ENERGY: 22240 305.0803 957.0813 1755.3531 38.4222 -265341.5109 31581.1756 79.3789 0.0000 10690.5167 -219934.5027 92.5486 -230625.0195 -219899.5289 92.3825 77.7819 117.1475 535531.4736 -1.8147 -1.5704 PRESSURE: 22280 93.8731 -6.36687 -130.348 18.1122 116.632 -18.0822 -137 -10.2154 3.78181 GPRESSURE: 22280 101.912 11.6934 -59.4942 -33.9385 174.081 -17.7329 -158.41 -6.91114 54.5868 PRESSAVG: 22280 -108.707 40.7623 -65.5725 44.2615 64.9861 21.9489 -63.5132 20.0518 -29.1134 GPRESSAVG: 22280 -107.406 44.4621 -64.3847 41.0929 65.7869 28.6313 -59.1771 17.1237 -31.2446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22280 CPU: 58.4002, 0.00255122/step Wall: 58.4002, 0.00255122/step, 0.00036851 hours remaining, 199.503906 MB of memory in use. ENERGY: 22280 301.3127 934.5898 1743.3953 47.7799 -265274.8945 31521.8213 77.4693 0.0000 10721.1199 -219927.4062 92.8136 -230648.5261 -219895.0900 92.7149 71.4288 110.1934 535554.0400 -24.2782 -24.2878 PRESSURE: 22320 3.84439 80.612 95.2993 97.7389 120.964 6.82569 26.7571 11.5021 107.28 GPRESSURE: 22320 40.5081 69.9728 118.646 70.5382 146.916 28.1904 12.0505 -26.5598 161.852 PRESSAVG: 22320 -34.1726 46.6165 -19.8591 63.4326 52.5878 -72.11 -59.5131 -61.221 16.8707 GPRESSAVG: 22320 -36.577 42.4144 -19.494 69.554 52.1133 -70.1017 -68.8459 -60.4629 19.0687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22320 CPU: 58.5019, 0.00254161/step Wall: 58.5019, 0.00254161/step, 0.000338881 hours remaining, 199.503906 MB of memory in use. ENERGY: 22320 311.7667 965.9642 1747.4049 47.6839 -265480.7512 31628.5993 77.7822 0.0000 10794.0284 -219907.5217 93.4447 -230701.5501 -219871.4773 92.7523 77.3628 116.4256 535259.0564 11.7620 11.5350 PRESSURE: 22360 -246.647 61.4905 -34.5883 104.861 -15.2344 26.9157 -82.4081 12.8395 84.3519 GPRESSURE: 22360 -195.908 49.1884 -48.9066 131.422 19.4924 16.9401 -59.8502 -14.4574 112.55 PRESSAVG: 22360 -92.4915 -1.90723 -9.82137 33.1002 -16.3184 20.4551 -75.5457 14.4573 86.8934 GPRESSAVG: 22360 -92.4186 1.0332 -11.8157 26.5762 -15.3794 9.88811 -70.1147 16.6561 85.4984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22360 CPU: 58.6037, 0.00254607/step Wall: 58.6037, 0.00254607/step, 0.000311186 hours remaining, 199.503906 MB of memory in use. ENERGY: 22360 312.5739 998.5471 1745.5584 48.5944 -265190.6357 31415.1772 73.7480 0.0000 10700.9606 -219895.4762 92.6390 -230596.4368 -219861.6591 93.0398 -59.1764 -21.2884 535724.6145 -7.3055 -7.4332 PRESSURE: 22400 -48.4161 -12.486 -47.5584 24.0984 -136.775 -50.611 -36.9677 -71.4897 -168.861 GPRESSURE: 22400 -11.2178 29.8956 -71.564 17.8556 -116.714 -81.0954 -2.23293 -85.9689 -104.756 PRESSAVG: 22400 -115.689 42.115 -15.0009 80.1117 23.5194 -44.8841 -38.6458 -60.2219 60.8418 GPRESSAVG: 22400 -113.315 46.6666 -15.4941 81.536 22.97 -39.8274 -38.5319 -63.1457 58.9092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22400 CPU: 58.7053, 0.00254051/step Wall: 58.7053, 0.00254051/step, 0.000282279 hours remaining, 199.503906 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: 22400 308.0634 962.2867 1747.8313 43.5736 -265103.3914 31366.5926 74.4586 0.0000 10706.0575 -219894.5277 92.6832 -230600.5852 -219861.7785 92.9899 -118.0173 -77.5625 536235.6979 -10.4424 -10.4785 PRESSURE: 22440 -109.73 -63.9652 107.549 -5.58582 -65.9114 112.05 132.502 72.4859 -99.0975 GPRESSURE: 22440 -81.7661 -81.2739 135.724 43.7053 -42.8119 100.073 90.9526 40.5178 -42.0216 PRESSAVG: 22440 -51.8694 -38.0595 0.243028 13.1059 10.024 -29.6637 23.142 -64.7394 59.1371 GPRESSAVG: 22440 -49.4434 -37.7616 -2.84942 13.2179 8.70655 -32.9475 26.3416 -60.9012 58.0985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22440 CPU: 58.8067, 0.00253443/step Wall: 58.8067, 0.00253443/step, 0.000253443 hours remaining, 199.503906 MB of memory in use. ENERGY: 22440 311.4034 953.5750 1751.3368 43.4925 -265201.4798 31461.7902 73.4826 0.0000 10740.4462 -219865.9531 92.9809 -230606.3993 -219829.3621 92.8380 -91.5798 -55.5332 536200.2249 5.7639 5.7872 PRESSURE: 22480 -26.5385 -20.6675 -77.0611 -2.37536 88.1011 36.6763 -8.29919 9.36877 260.884 GPRESSURE: 22480 -14.7364 -2.30872 -68.7955 -51.4273 128.011 16.004 2.44332 8.10652 324.58 PRESSAVG: 22480 -114.211 41.205 -12.4805 82.0954 74.3078 47.6702 39.3875 11.7105 24.3937 GPRESSAVG: 22480 -116.814 42.0166 -17.8391 84.0785 73.3937 52.2391 43.9448 6.78684 27.6918 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22480 CPU: 58.9086, 0.00254832/step Wall: 58.9086, 0.00254832/step, 0.000226517 hours remaining, 199.503906 MB of memory in use. ENERGY: 22480 291.8193 952.3478 1756.8690 50.7719 -265389.7196 31644.7039 72.9745 0.0000 10793.2717 -219826.9614 93.4382 -230620.2331 -219791.4346 92.9847 107.4821 145.9514 535983.0819 -5.1700 -5.2427 PRESSURE: 22520 -16.1818 35.2871 51.3527 2.14672 104.634 105.593 122.987 125.937 136.694 GPRESSURE: 22520 40.0709 27.7343 87.103 1.93336 112.207 103.284 88.1636 105.711 188.657 PRESSAVG: 22520 -69.103 -47.6999 -22.9432 -54.3622 -29.9703 -0.562101 52.4669 -2.52791 75.2958 GPRESSAVG: 22520 -68.0635 -47.5518 -16.1718 -54.8919 -29.556 -7.84049 47.0506 4.79109 73.6358 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22520 CPU: 59.0099, 0.00253275/step Wall: 59.0099, 0.00253275/step, 0.000196992 hours remaining, 199.503906 MB of memory in use. ENERGY: 22520 293.9735 967.7619 1760.9789 45.2909 -265375.4910 31594.4207 72.5699 0.0000 10794.6463 -219845.8488 93.4501 -230640.4951 -219812.7891 93.0598 75.0489 113.6450 536227.2252 -7.9259 -7.9946 PRESSURE: 22560 -112.265 80.415 -112.703 12.7066 15.3769 -49.5699 -74.3266 -19.3365 -17.7251 GPRESSURE: 22560 -67.0375 163.524 -22.4292 -25.2952 58.4142 -77.8779 -93.0496 8.01378 5.0828 PRESSAVG: 22560 -16.1707 101.127 -102.315 45.7745 100.227 -17.0617 -49.1823 11.7769 -58.0623 GPRESSAVG: 22560 -14.0039 94.7829 -104.468 44.3783 98.8101 -5.4297 -47.3741 3.56661 -57.9431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22560 CPU: 59.1109, 0.00252503/step Wall: 59.1109, 0.00252503/step, 0.000168335 hours remaining, 199.503906 MB of memory in use. ENERGY: 22560 302.9036 960.5696 1770.1314 40.6978 -265152.8767 31424.5867 79.7812 0.0000 10752.2146 -219821.9919 93.0827 -230574.2065 -219790.1630 93.1101 -38.2044 -1.1802 536262.2385 8.6645 8.9543 PRESSURE: 22600 -35.6793 136.71 50.7216 74.3799 -35.6715 -1.54736 48.9326 14.244 74.8559 GPRESSURE: 22600 -29.4332 166.608 67.8719 83.7179 -5.59685 -1.77157 -3.79074 74.3774 154.397 PRESSAVG: 22600 -82.4175 91.5603 -26.4435 22.3612 15.1409 -53.2239 -11.1181 -26.9598 70.7331 GPRESSAVG: 22600 -84.3215 98.7029 -23.0902 24.2719 17.6274 -61.6968 -11.9824 -20.7452 70.1436 TIMING: 22600 CPU: 59.2125, 0.00253965/step Wall: 59.2125, 0.00253965/step, 0.000141092 hours remaining, 199.503906 MB of memory in use. ENERGY: 22600 293.8533 987.5523 1753.8499 43.9878 -265176.8011 31387.4219 75.7065 0.0000 10843.3918 -219791.0378 93.8721 -230634.4295 -219757.4282 93.4230 1.1684 39.7888 535726.4194 1.1522 1.1499 PRESSURE: 22640 -209.786 83.3261 -108.1 58.7105 75.2953 14.6446 -79.7231 -3.96856 -151.359 GPRESSURE: 22640 -180.761 53.8623 -103.72 48.3599 116.422 20.0156 -84.033 -26.1181 -110.182 PRESSAVG: 22640 -39.7677 84.438 -18.7058 46.0098 70.4507 -3.30135 -8.87484 -2.45436 -26.7825 GPRESSAVG: 22640 -37.9527 84.2225 -22.2344 40.9399 69.7576 -2.83217 -9.38422 -1.98637 -27.9405 TIMING: 22640 CPU: 59.3131, 0.00251431/step Wall: 59.3131, 0.00251431/step, 0.000111747 hours remaining, 199.503906 MB of memory in use. ENERGY: 22640 300.3941 969.9339 1758.4142 49.0830 -265093.8618 31407.5739 77.4341 0.0000 10776.8031 -219754.2254 93.2956 -230531.0285 -219720.5958 93.4727 -95.2831 -58.1733 535987.5648 1.3002 1.2881 PRESSURE: 22680 -66.608 74.4032 53.2189 74.1479 -11.2413 -84.8487 136.055 -123.548 61.9538 GPRESSURE: 22680 -18.6552 63.4259 70.057 86.6895 21.8179 -108.739 103.353 -55.6417 104.304 PRESSAVG: 22680 -73.1589 -0.994795 -9.70869 -16.0619 48.457 -47.8076 45.5401 -80.6784 64.792 GPRESSAVG: 22680 -76.545 -5.28363 -6.11348 -11.0538 48.4717 -49.3888 46.1191 -83.3343 68.2754 TIMING: 22680 CPU: 59.4144, 0.00253347/step Wall: 59.4144, 0.00253347/step, 8.4449e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 22680 310.3625 967.3768 1746.3133 43.0508 -265159.3329 31497.8950 75.5563 0.0000 10771.9176 -219746.8605 93.2533 -230518.7782 -219715.4032 93.4677 -5.2985 35.8222 535821.0067 13.3634 13.4007 PRESSURE: 22720 -50.9643 -16.1461 -18.5606 -19.9747 -277.581 -82.0766 41.4378 -81.7083 -56.5503 GPRESSURE: 22720 -68.044 -28.9752 -37.0581 -7.37546 -220.742 -98.1041 54.2258 -21.5196 10.6574 PRESSAVG: 22720 -27.5383 49.9607 10.0731 58.6263 -4.66783 -16.8506 84.2586 -38.2339 49.3934 GPRESSAVG: 22720 -27.3385 50.6678 6.08151 56.2009 -6.63315 -21.2075 85.1807 -34.6439 50.2253 TIMING: 22720 CPU: 59.5167, 0.00255575/step Wall: 59.5167, 0.00255575/step, 5.67944e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 22720 322.7327 956.0216 1742.5220 49.1303 -265010.9999 31349.7129 73.2264 0.0000 10768.6535 -219749.0005 93.2251 -230517.6540 -219717.9842 93.3998 -128.3653 -92.7096 536235.0526 5.7291 5.4179 PRESSURE: 22760 -90.8533 67.3767 -27.6065 73.5247 -150.826 3.5685 9.89835 24.8038 24.9522 GPRESSURE: 22760 -52.8531 42.2836 -23.8757 60.5896 -98.549 42.0109 37.5084 35.0784 46.2431 PRESSAVG: 22760 -63.2132 81.6492 2.88698 80.6417 -9.92404 18.3647 53.0893 32.4405 103.147 GPRESSAVG: 22760 -61.9837 82.5337 6.17229 82.5179 -7.94987 22.5285 53.3825 34.3204 99.4128 TIMING: 22760 CPU: 59.6181, 0.00253469/step Wall: 59.6181, 0.00253469/step, 2.81632e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 22760 303.6435 961.3269 1756.0367 43.6948 -265136.7619 31402.5892 76.7637 0.0000 10829.2404 -219763.4667 93.7496 -230592.7070 -219729.4924 93.6841 -72.2422 -35.0530 536366.1578 10.0033 9.8264 PRESSURE: 22800 -45.9466 8.52699 -77.7019 17.467 -48.3998 -30.7359 -44.5105 9.29832 -30.9818 GPRESSURE: 22800 -51.5396 3.88012 -58.1764 7.53315 30.0435 -92.8647 -66.0175 32.8428 19.9827 PRESSAVG: 22800 64.0396 -28.4241 -27.846 -18.9159 -60.0206 -65.9589 6.89978 -30.0868 51.4925 GPRESSAVG: 22800 65.2161 -33.9514 -30.5827 -18.2232 -61.1125 -64.6998 8.89763 -34.7343 52.0217 TIMING: 22800 CPU: 59.7191, 0.0025263/step Wall: 59.7191, 0.0025263/step, 0 hours remaining, 199.503906 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: 22800 291.3701 1001.4125 1742.4640 44.6358 -265132.2658 31423.0093 76.3537 0.0000 10796.4413 -219756.5791 93.4656 -230553.0204 -219720.6923 93.4971 -41.7761 -0.5045 536329.5797 18.5038 18.7084 TCL: Setting parameter langevintemp to 97 TCL: Setting parameter langevinpistontemp to 97 TCL: Running for 600 steps PRESSURE: 22800 -44.6931 8.52228 -78.4171 17.4624 -46.1349 -30.5866 -45.2255 9.44772 -27.2181 GPRESSURE: 22800 -51.338 4.10014 -58.2926 7.75324 30.003 -92.7452 -66.1335 32.9624 20.1817 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 291.3701 1001.4125 1742.4640 44.6358 -265132.2669 31423.0093 76.3537 0.0000 10796.1102 -219756.9113 93.4628 -230553.0215 -219722.7638 93.4628 -39.3487 -0.3844 536329.5797 -39.3487 -0.3844 PRESSURE: 22840 -134.201 -105.98 -32.2142 -121.453 -312.998 -125.75 -1.34794 -95.538 -2.83362 GPRESSURE: 22840 -73.4896 -102.818 -77.4241 -73.2321 -280.182 -119.833 -16.083 -155.595 19.1101 PRESSAVG: 22840 -62.1034 -45.4858 5.90025 -52.0907 20.4619 -44.4262 34.7208 -5.38581 82.2438 GPRESSAVG: 22840 -66.245 -38.0371 10.1701 -52.1004 23.8526 -47.6793 33.7155 -6.242 82.8987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22840 CPU: 59.8269, 0.00255137/step Wall: 59.8269, 0.00255137/step, 0.00039688 hours remaining, 199.503906 MB of memory in use. ENERGY: 22840 306.5718 968.8475 1753.1754 53.7605 -265004.1452 31253.4070 73.9790 0.0000 10866.6466 -219727.7572 94.0734 -230594.4038 -219692.6588 93.6793 -150.0108 -111.5206 536239.7556 13.5341 13.5021 PRESSURE: 22880 156.003 81.5752 -12.0909 69.6845 -113.289 -28.7165 39.6159 -29.2915 -105.527 GPRESSURE: 22880 185.709 106.177 -1.61742 37.2004 -102.352 -16.0694 1.45264 -43.165 -33.9478 PRESSAVG: 22880 54.1239 7.57799 -19.7326 -5.95643 -125.269 -28.018 17.3314 -16.694 52.3212 GPRESSAVG: 22880 58.9514 2.58736 -24.8589 -12.7304 -131.566 -23.8251 21.8983 -17.4126 53.3779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22880 CPU: 59.9285, 0.00254039/step Wall: 59.9285, 0.00254039/step, 0.000366945 hours remaining, 199.503906 MB of memory in use. ENERGY: 22880 307.6225 963.2874 1738.6523 42.1353 -265070.3823 31393.0354 74.9256 0.0000 10836.1949 -219714.5290 93.8098 -230550.7239 -219680.2901 94.0155 -20.9377 16.4698 535611.2861 -6.2748 -6.4121 PRESSURE: 22920 -185 -52.7034 -80.2583 -53.7371 -16.0906 -69.6986 -4.20735 -91.2248 115.34 GPRESSURE: 22920 -129.706 -114.268 -84.2639 -28.3604 11.3778 -80.1005 -15.646 -50.4293 148.377 PRESSAVG: 22920 -35.3644 -28.3863 -57.018 -29.1681 -66.4826 -43.2583 14.3488 -55.212 49.2391 GPRESSAVG: 22920 -38.5074 -31.4765 -56.0858 -27.5248 -58.7093 -48.1051 16.6854 -52.3056 44.9686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22920 CPU: 60.0299, 0.002535/step Wall: 60.0299, 0.002535/step, 0.000338 hours remaining, 199.503906 MB of memory in use. ENERGY: 22920 310.6699 960.6124 1746.5199 41.1806 -265084.3721 31397.2216 78.6374 0.0000 10888.9248 -219660.6054 94.2663 -230549.5302 -219625.1057 93.6412 -28.5836 10.0163 535502.0610 -17.5360 -17.4160 PRESSURE: 22960 -144.201 51.8231 -43.787 44.9265 8.38826 -54.2394 -49.468 -58.9776 92.7084 GPRESSURE: 22960 -141.872 22.2285 -36.0077 117.885 42.0072 -48.2581 -80.6364 -33.2909 173.291 PRESSAVG: 22960 -29.6774 51.4301 -53.9567 44.0182 11.8655 -121.341 -12.536 -136.977 124.046 GPRESSAVG: 22960 -30.8499 45.0118 -56.487 50.2757 9.38069 -122.739 -23.6182 -131.94 127.937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22960 CPU: 60.1318, 0.0025471/step Wall: 60.1318, 0.0025471/step, 0.000311313 hours remaining, 199.503906 MB of memory in use. ENERGY: 22960 315.2799 973.4723 1755.9804 41.5379 -265185.1130 31552.9957 72.6375 0.0000 10803.2643 -219669.9448 93.5247 -230473.2092 -219634.3587 94.1609 -14.3682 24.4753 535581.8405 35.4114 35.4892 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES PRESSURE: 23000 -173.127 76.2405 28.2667 66.3512 -19.3447 -77.926 -54.5368 -73.0024 26.968 GPRESSURE: 23000 -118.62 38.8115 45.8506 86.0332 -3.77371 -60.9296 -81.2931 -144.563 69.4118 PRESSAVG: 23000 -95.0721 8.60272 -45.527 0.345579 35.8054 6.35168 -91.202 7.04382 11.8303 GPRESSAVG: 23000 -94.4768 20.9571 -41.0801 -0.381161 36.0715 7.11186 -89.1124 -1.05523 11.0871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23000 CPU: 60.2684, 0.00341655/step Wall: 60.2684, 0.00341655/step, 0.000379616 hours remaining, 199.503906 MB of memory in use. ENERGY: 23000 292.8124 979.2563 1749.1813 42.3059 -265053.4472 31390.9612 77.8523 0.0000 10854.7255 -219666.3524 93.9702 -230521.0779 -219632.5910 93.9045 -55.1680 -17.6605 535602.6569 -15.8122 -15.7727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23040 -34.4069 2.80773 66.3286 -4.44741 -72.6065 -94.1698 -11.6993 -66.9378 4.74412 GPRESSURE: 23040 5.76741 2.86247 29.8193 -12.5954 -54.5168 -87.171 30.6814 -57.1429 62.9811 PRESSAVG: 23040 -64.2803 88.635 68.853 81.6311 10.8956 -58.2417 -17.7438 -40.8589 64.1329 GPRESSAVG: 23040 -61.8977 87.8335 64.2261 77.3872 9.12991 -54.7282 -15.8911 -41.5973 63.2504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23040 CPU: 60.3771, 0.00271653/step Wall: 60.3771, 0.00271653/step, 0.000271653 hours remaining, 199.503906 MB of memory in use. ENERGY: 23040 301.7508 961.2978 1752.4770 43.9114 -265070.1621 31421.9116 78.9732 0.0000 10875.7277 -219634.1126 94.1520 -230509.8403 -219599.0057 93.9105 -34.0898 4.7439 535874.6441 3.5827 3.4942 PRESSURE: 23080 -54.6655 113.736 -66.1379 115.866 18.2406 -116.098 -103.48 -75.6097 6.98002 GPRESSURE: 23080 11.3111 125.923 -86.9572 67.8483 39.6437 -120.231 -53.0502 -79.1312 39.8169 PRESSAVG: 23080 -89.7832 81.4054 55.4761 67.7226 -22.507 -65.4832 -11.1432 -31.7397 124.085 GPRESSAVG: 23080 -89.4607 80.5417 62.5348 67.3066 -23.2425 -65.2377 -8.95925 -38.6142 125.359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23080 CPU: 60.4788, 0.00254266/step Wall: 60.4788, 0.00254266/step, 0.000226014 hours remaining, 199.503906 MB of memory in use. ENERGY: 23080 312.9597 971.1323 1753.9245 49.3071 -265196.9668 31501.7671 78.7324 0.0000 10928.7429 -219600.4009 94.6110 -230529.1438 -219566.5474 94.1580 -9.8150 30.2573 536058.1488 3.9317 4.2186 PRESSURE: 23120 -180.713 35.4512 66.3444 73.554 87.0824 16.2089 89.4721 76.8264 76.0042 GPRESSURE: 23120 -209.049 32.3363 66.271 65.5626 161.693 46.3134 104.179 58.587 143.668 PRESSAVG: 23120 -117.081 58.6863 50.1215 83.6889 20.3853 -12.6043 49.349 40.1564 51.5745 GPRESSAVG: 23120 -118.188 58.1307 52.9816 83.1897 22.3142 -15.8155 47.4736 47.636 50.1169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23120 CPU: 60.5801, 0.00253315/step Wall: 60.5801, 0.00253315/step, 0.000197023 hours remaining, 199.503906 MB of memory in use. ENERGY: 23120 323.0654 964.4088 1753.3081 43.2834 -265148.9825 31496.8430 76.4955 0.0000 10929.5014 -219562.0769 94.6175 -230491.5782 -219530.3392 94.3440 -5.8756 32.1036 536136.4444 -15.0405 -15.2524 PRESSURE: 23160 -359.376 15.1671 -16.2986 36.2647 -204.707 -24.5053 -23.3691 47.0399 -90.2445 GPRESSURE: 23160 -308.552 25.8392 -39.9043 68.7237 -170.252 -50.7823 -23.532 84.1713 -56.4993 PRESSAVG: 23160 -66.3681 -19.2528 48.8275 6.08156 7.99826 -41.3451 54.1472 29.8489 107.704 GPRESSAVG: 23160 -67.6921 -23.3376 43.2204 8.46106 5.92816 -39.4287 57.347 30.3344 111.17 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23160 CPU: 60.6812, 0.00252656/step Wall: 60.6812, 0.00252656/step, 0.000168437 hours remaining, 199.503906 MB of memory in use. ENERGY: 23160 295.9337 994.8225 1746.0716 46.9021 -264826.1760 31199.4072 80.8105 0.0000 10914.4684 -219547.7599 94.4874 -230462.2283 -219512.8770 94.5169 -218.1089 -178.4346 536619.3401 16.4447 16.4688 PRESSURE: 23200 -31.8632 134.875 78.6786 151.843 -20.2349 -108.112 44.8594 -83.3181 -3.65416 GPRESSURE: 23200 22.0387 172.147 80.153 117.018 28.4566 -71.1556 92.3347 -73.2933 19.9275 PRESSAVG: 23200 13.3091 50.14 52.5374 74.0156 -52.5778 -51.0624 35.5343 -5.07621 24.7425 GPRESSAVG: 23200 13.8443 51.726 53.1608 74.863 -53.0852 -47.8765 35.2757 -5.93897 24.5745 TIMING: 23200 CPU: 60.7822, 0.00252461/step Wall: 60.7822, 0.00252461/step, 0.000140256 hours remaining, 199.503906 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: 23200 311.4527 972.2221 1765.9216 45.1142 -265011.8505 31352.0629 80.2965 0.0000 10939.5814 -219545.1990 94.7048 -230484.7804 -219510.5045 94.4668 -18.5841 23.4743 536121.7730 -4.8421 -4.8888 PRESSURE: 23240 -68.5736 -13.0648 -13.0356 -8.84349 -10.4036 -57.4163 -5.91252 -47.6297 124.798 GPRESSURE: 23240 -2.25073 -62.8433 -9.73534 23.2032 25.7506 -63.6422 -4.12363 -79.6206 139.711 PRESSAVG: 23240 -39.0648 0.0774937 -3.99539 13.6469 -0.425769 -11.3002 -17.7789 4.96383 8.19883 GPRESSAVG: 23240 -40.2426 4.44824 1.51142 7.18242 1.52154 -15.1558 -23.1915 6.33185 7.86271 TIMING: 23240 CPU: 60.8831, 0.00252278/step Wall: 60.8831, 0.00252278/step, 0.000112124 hours remaining, 199.503906 MB of memory in use. ENERGY: 23240 315.2124 967.3358 1755.2197 46.3762 -265130.2905 31482.0979 74.5071 0.0000 10981.4693 -219508.0721 95.0674 -230489.5414 -219473.6347 94.9402 15.2736 54.4037 535889.5456 -10.4306 -10.2861 PRESSURE: 23280 9.57268 15.2391 -22.4361 -54.1231 96.2387 21.795 4.61094 -18.3838 12.913 GPRESSURE: 23280 64.2502 1.13228 -9.23158 -17.9696 114.772 32.1417 16.807 25.1168 62.1735 PRESSAVG: 23280 24.9929 30.9949 -5.54062 -8.69408 -8.89458 -44.831 21.812 -60.4526 7.77392 GPRESSAVG: 23280 25.386 28.1045 -15.3393 -5.81639 -6.60008 -53.754 30.9278 -52.2073 6.14952 TIMING: 23280 CPU: 60.9842, 0.00252697/step Wall: 60.9842, 0.00252697/step, 8.42324e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 23280 315.6800 979.3428 1756.6174 44.2837 -265050.1735 31438.4538 73.8397 0.0000 10945.4002 -219496.5559 94.7552 -230441.9561 -219460.3736 94.7120 39.5748 80.3984 535621.3268 7.9574 8.3118 PRESSURE: 23320 -94.0613 191.847 -42.9034 115.984 -21.115 60.243 -47.6953 8.89808 -53.903 GPRESSURE: 23320 -53.9902 158.936 -62.6671 161.457 23.845 80.007 -52.2574 35.5443 -17.4666 PRESSAVG: 23320 -8.78026 83.9063 -22.1041 8.18243 39.1964 10.0905 -8.78981 -46.4527 -72.4775 GPRESSAVG: 23320 -7.72021 85.079 -14.8918 11.1991 34.8613 21.2857 -14.0978 -57.7654 -69.067 TIMING: 23320 CPU: 61.0857, 0.00253816/step Wall: 61.0857, 0.00253816/step, 5.64036e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 23320 302.9416 980.6264 1762.8105 47.3792 -264922.1225 31331.6715 78.1211 0.0000 10934.9339 -219483.6382 94.6646 -230418.5722 -219447.4204 94.6425 -56.3597 -15.8706 535850.4065 -14.0205 -13.9753 PRESSURE: 23360 -236.964 79.0582 -8.39186 74.4065 -69.7929 -163.995 39.6073 -182.481 -80.4896 GPRESSURE: 23360 -175.283 65.9107 36.6361 71.3053 -34.4086 -174.445 -8.48527 -97.153 -56.2132 PRESSAVG: 23360 -55.1875 55.0755 -8.24787 8.45678 14.5802 -7.42801 6.94905 -43.0917 60.264 GPRESSAVG: 23360 -56.1843 51.0944 -7.13949 8.1509 18.5308 -0.702843 5.40481 -42.4424 58.1819 TIMING: 23360 CPU: 61.1867, 0.00252607/step Wall: 61.1867, 0.00252607/step, 2.80674e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 23360 307.4534 980.8804 1744.9978 49.2835 -264905.8377 31308.5834 78.5666 0.0000 10975.5696 -219460.5029 95.0163 -230436.0724 -219424.3751 94.8128 -129.0822 -88.6348 535909.7422 6.5522 6.8428 PRESSURE: 23400 31.2809 -24.2054 144.002 66.8606 16.3254 -17.2123 183.881 23.6045 -88.3704 GPRESSURE: 23400 85.5474 -32.1605 140.916 85.5874 44.4633 36.2701 157.108 35.1477 -55.4706 PRESSAVG: 23400 -45.7821 75.1846 60.4737 119.22 -1.70383 -66.2311 105.589 -47.2155 13.2334 GPRESSAVG: 23400 -43.5766 75.3467 61.0183 119.713 -2.87821 -73.0338 102.826 -47.6518 12.1597 TIMING: 23400 CPU: 61.2874, 0.00251738/step Wall: 61.2874, 0.00251738/step, 0 hours remaining, 199.503906 MB of memory in use. ENERGY: 23400 305.5145 975.3696 1745.1054 40.7316 -265127.9378 31467.1017 75.5798 0.0000 11075.4211 -219443.1143 95.8808 -230518.5354 -219406.2256 94.9341 -13.5880 24.8467 535635.3778 -11.4175 -11.4317 TCL: Setting parameter langevintemp to 98 TCL: Setting parameter langevinpistontemp to 98 TCL: Running for 600 steps PRESSURE: 23400 32.6258 -27.3671 142.962 63.6988 16.629 -17.7479 182.841 23.0682 -91.0587 GPRESSURE: 23400 85.8237 -32.3175 140.971 85.4303 44.6684 36.4627 157.162 35.3396 -55.5418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 23400 305.5145 975.3696 1745.1054 40.7316 -265127.9372 31467.1017 75.5798 0.0000 11075.0886 -219443.4461 95.8779 -230518.5347 -219408.8770 95.8779 -13.9346 24.9834 535635.3778 -13.9346 24.9834 PRESSURE: 23440 37.5905 126.866 34.587 252.448 -89.2587 -58.986 21.5333 -5.58001 128.058 GPRESSURE: 23440 67.7411 113.822 -6.51869 215.48 -54.0775 -77.814 16.6806 -26.3797 184.646 PRESSAVG: 23440 -27.949 11.6115 68.6975 121.309 -20.6593 -39.9341 83.9133 7.84623 65.5582 GPRESSAVG: 23440 -30.4083 17.1799 67.7521 121.02 -22.9778 -41.1181 82.3668 12.4228 70.1682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23440 CPU: 61.3945, 0.00253649/step Wall: 61.3945, 0.00253649/step, 0.000394565 hours remaining, 199.503906 MB of memory in use. ENERGY: 23440 304.1670 952.5928 1761.3278 43.3956 -264914.9619 31400.1768 74.7432 0.0000 10929.6702 -219448.8886 94.6190 -230378.5588 -219413.4339 95.2224 25.4634 66.1032 535591.4625 5.6500 5.5940 PRESSURE: 23480 -34.5727 112.274 7.13554 220.854 9.20131 -66.2642 -36.2061 -11.052 34.498 GPRESSURE: 23480 -11.2164 105.035 13.5484 214.651 70.2173 -67.0087 -35.25 7.62911 67.7265 PRESSAVG: 23480 -48.2222 44.5238 16.4583 177.866 -1.79208 -1.17894 -15.1479 48.3905 41.8802 GPRESSAVG: 23480 -46.3821 40.827 12.986 175.239 0.864239 2.65855 -8.73843 41.4236 38.5328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23480 CPU: 61.4962, 0.00254249/step Wall: 61.4962, 0.00254249/step, 0.000367249 hours remaining, 199.503906 MB of memory in use. ENERGY: 23480 306.0298 985.3643 1747.1740 43.8700 -265030.5768 31452.5862 76.2431 0.0000 10993.6611 -219425.6483 95.1730 -230419.3094 -219390.8933 95.1806 3.0422 42.2425 535366.8886 -2.7114 -2.3283 PRESSURE: 23520 54.9629 3.27564 44.7279 78.9976 -99.2576 -32.2426 12.1722 13.8539 59.2797 GPRESSURE: 23520 114.344 3.58629 97.5545 107.952 -98.3818 17.8392 35.34 -11.9517 115.565 PRESSAVG: 23520 75.2966 17.553 0.895065 106.623 -142.85 -67.0158 -33.3823 -13.9001 104.388 GPRESSAVG: 23520 73.1865 21.2996 8.03562 106.563 -141.93 -71.5098 -37.7968 -9.97575 105.557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23520 CPU: 61.5977, 0.00253753/step Wall: 61.5977, 0.00253753/step, 0.000338337 hours remaining, 199.503906 MB of memory in use. ENERGY: 23520 317.1091 970.0606 1748.7098 48.9956 -264915.1965 31358.5536 81.8301 0.0000 11008.1341 -219381.8036 95.2983 -230389.9377 -219348.8383 95.2434 4.9950 43.8423 535532.9144 12.2783 12.2709 PRESSURE: 23560 -199.44 14.9649 -40.3384 88.723 -117.416 -24.0794 -83.2945 -11.2479 -1.22008 GPRESSURE: 23560 -133.841 9.95336 -62.0832 43.8981 -81.8379 13.2661 -78.3313 -9.28046 9.87396 PRESSAVG: 23560 -43.0827 31.1389 30.2809 106.962 -25.483 -18.8277 -7.54711 10.0172 55.3324 GPRESSAVG: 23560 -40.1315 30.1468 26.1454 107.525 -27.5409 -16.0293 -5.51908 7.30048 55.3778 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23560 CPU: 61.6986, 0.00252217/step Wall: 61.6986, 0.00252217/step, 0.000308265 hours remaining, 199.503906 MB of memory in use. ENERGY: 23560 316.0012 974.2542 1743.7132 43.6475 -264774.0903 31219.6152 85.4604 0.0000 11037.0479 -219354.3508 95.5486 -230391.3986 -219319.5010 95.3534 -106.0252 -68.6016 535681.4886 -4.4111 -4.0982 PRESSURE: 23600 -33.6581 106.623 -58.5823 145.991 -121.701 -3.8573 -87.984 32.6906 46.5484 GPRESSURE: 23600 -0.071214 110.274 -47.5527 140.634 -54.5003 15.9667 -35.2003 10.6007 69.6706 PRESSAVG: 23600 -37.8367 58.294 -15.7662 113.008 -4.34528 -12.8902 -50.8772 17.4303 37.3403 GPRESSAVG: 23600 -36.8823 56.4924 -16.6007 114.177 -6.43302 -11.2077 -54.2952 19.8737 38.7018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23600 CPU: 61.7997, 0.00252791/step Wall: 61.7997, 0.00252791/step, 0.000280879 hours remaining, 199.503906 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: 23600 318.6134 990.3430 1750.1183 44.7223 -264909.4803 31369.7455 77.6820 0.0000 11027.8223 -219330.4336 95.4687 -230358.2558 -219294.9463 95.3865 -36.2702 5.0330 535512.2876 -1.6139 -1.5378 PRESSURE: 23640 -77.0345 51.8256 57.1081 98.9608 -57.3935 -155.845 32.519 -103.462 142.383 GPRESSURE: 23640 -38.7803 60.2183 83.1241 95.6496 -5.32984 -166.082 13.2328 -85.2309 175.934 PRESSAVG: 23640 11.5008 -0.341876 -5.68401 41.7345 -95.8855 -73.661 -38.6948 -33.9724 123.281 GPRESSAVG: 23640 12.2952 3.34846 -5.19914 39.8355 -95.8573 -77.2864 -36.1779 -32.2875 121.823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23640 CPU: 61.901, 0.00253183/step Wall: 61.901, 0.00253183/step, 0.000253183 hours remaining, 199.503906 MB of memory in use. ENERGY: 23640 303.1289 987.0947 1747.4301 46.6112 -265041.5710 31483.4910 77.0585 0.0000 11060.4629 -219336.2938 95.7513 -230396.7567 -219301.1067 95.5167 2.6516 43.9413 535505.1998 12.9654 12.7536 PRESSURE: 23680 -21.3136 -41.6742 30.3472 -37.5634 -17.3822 -16.8832 79.2312 34.3002 87.8062 GPRESSURE: 23680 13.6441 6.22461 47.7277 -48.3955 18.1905 -39.515 98.1558 39.6537 128.808 PRESSAVG: 23680 -100.626 9.42307 -22.8168 36.8007 34.8942 -31.5093 -14.5106 22.1913 50.9366 GPRESSAVG: 23680 -102.904 5.51342 -23.3008 38.0372 35.8196 -32.3476 -14.2982 19.4394 51.5847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23680 CPU: 62.0023, 0.0025335/step Wall: 62.0023, 0.0025335/step, 0.0002252 hours remaining, 199.503906 MB of memory in use. ENERGY: 23680 302.9116 959.8094 1749.2758 44.8044 -264930.4810 31385.1036 76.8661 0.0000 11080.1820 -219331.5282 95.9220 -230411.7101 -219295.4675 95.7771 16.3701 53.5474 535792.4964 -4.9318 -5.1667 PRESSURE: 23720 -136.487 19.915 -32.3555 21.2798 10.6967 -64.9517 98.2064 -47.2569 16.5625 GPRESSURE: 23720 -108.059 32.7472 9.54466 25.2944 38.611 -55.892 92.2564 21.8235 77.8961 PRESSAVG: 23720 -72.5495 23.0416 18.9813 16.7507 -12.9169 -6.22211 120.51 33.8043 71.9024 GPRESSAVG: 23720 -73.7515 21.9353 25.1358 15.9209 -13.9509 -9.66637 118.096 37.4153 73.4444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23720 CPU: 62.1036, 0.00253107/step Wall: 62.1036, 0.00253107/step, 0.000196861 hours remaining, 199.503906 MB of memory in use. ENERGY: 23720 320.6771 949.7329 1747.5242 43.5835 -264772.7939 31262.5052 77.3031 0.0000 11042.3518 -219329.1161 95.5945 -230371.4679 -219293.2327 95.7118 -36.4094 2.8162 535747.4880 -4.5213 -4.7527 PRESSURE: 23760 -107.828 -162.71 5.27465 -115.816 -71.355 -125.338 136.356 -147.685 117.561 GPRESSURE: 23760 -64.5619 -110.389 2.40097 -107.961 -12.7425 -160.151 126.015 -128.776 134.005 PRESSAVG: 23760 -14.8268 -36.1744 -2.69671 -12.4794 -32.8078 -46.0288 134.146 -55.1578 70.1807 GPRESSAVG: 23760 -11.1796 -30.3148 -6.34117 -11.4356 -31.3125 -46.6376 132.207 -54.6975 65.3098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23760 CPU: 62.205, 0.00253546/step Wall: 62.205, 0.00253546/step, 0.000169031 hours remaining, 199.503906 MB of memory in use. ENERGY: 23760 315.7620 988.1957 1752.0268 44.7402 -264877.0541 31367.5616 78.9198 0.0000 11012.3669 -219317.4810 95.3349 -230329.8479 -219284.0740 95.4279 -20.5405 18.9002 535687.4528 7.5154 7.6059 PRESSURE: 23800 -146.997 129.946 20.4397 187.392 -112.248 26.5658 109.881 3.6679 -68.5998 GPRESSURE: 23800 -110.971 69.2405 34.2186 199.35 -59.9124 21.0791 117.338 28.3695 -40.5667 PRESSAVG: 23800 -7.43612 -4.40245 32.6922 49.4033 5.89758 -57.6826 138.822 -80.401 67.9426 GPRESSAVG: 23800 -7.68838 -12.6206 30.0226 55.0003 6.46 -55.1325 144.545 -83.5987 67.4993 TIMING: 23800 CPU: 62.3063, 0.00253381/step Wall: 62.3063, 0.00253381/step, 0.000140767 hours remaining, 199.503906 MB of memory in use. ENERGY: 23800 298.0117 992.4842 1733.6554 45.8387 -264775.3224 31279.8335 79.8676 0.0000 11036.3386 -219309.2927 95.5424 -230345.6313 -219274.2027 95.6035 -109.2818 -70.4835 536222.2276 22.1347 22.0903 PRESSURE: 23840 -151.455 -62.0542 -4.78823 26.3763 -27.4665 -91.3727 53.63 -149.158 -35.6768 GPRESSURE: 23840 -140.249 -42.0237 -30.6834 55.4452 39.8878 -42.5746 22.7129 -142.862 4.13308 PRESSAVG: 23840 -51.2365 -10.3831 5.08079 66.4162 30.7452 -28.6863 72.8868 -70.2106 12.08 GPRESSAVG: 23840 -51.2373 -4.33447 5.28514 63.5946 29.0601 -27.3149 75.4693 -67.9208 14.4276 TIMING: 23840 CPU: 62.408, 0.00254172/step Wall: 62.408, 0.00254172/step, 0.000112965 hours remaining, 199.503906 MB of memory in use. ENERGY: 23840 312.2277 996.7239 1739.5160 42.7910 -264945.8738 31447.7110 78.1850 0.0000 11043.2611 -219285.4581 95.6024 -230328.7193 -219251.7523 95.8221 -71.5329 -32.0761 536040.2858 -2.8037 -2.5832 PRESSURE: 23880 51.9702 -8.47 -95.0689 81.5682 102.141 2.43339 -45.3592 -50.5397 99.9534 GPRESSURE: 23880 69.4219 39.1792 -104.439 52.5407 145.193 49.8264 -2.49137 -93.3448 162.974 PRESSAVG: 23880 -87.1564 26.9234 -65.2524 121.294 -21.5522 -36.3285 -11.3759 -93.7227 85.1284 GPRESSAVG: 23880 -86.8381 23.5617 -66.4805 119.469 -22.647 -35.9664 -9.83399 -98.6938 85.1759 TIMING: 23880 CPU: 62.5097, 0.00254142/step Wall: 62.5097, 0.00254142/step, 8.47141e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 23880 303.8021 974.0579 1745.3892 47.6097 -264940.7611 31438.3420 75.7456 0.0000 11085.3235 -219270.4912 95.9665 -230355.8147 -219235.5758 95.6141 84.6883 125.8629 535705.6354 -7.8601 -8.1031 PRESSURE: 23920 -111.112 23.0328 -64.1014 65.1536 -191.233 -77.0082 -89.4893 -116.355 -19.0577 GPRESSURE: 23920 -103.086 96.3514 -104.065 57.4473 -109.067 -23.8533 -55.7521 -152.75 12.997 PRESSAVG: 23920 -31.0368 -6.5831 -37.5099 60.916 -41.5416 3.40689 -20.3716 -45.6339 98.4879 GPRESSAVG: 23920 -35.7214 -3.2627 -37.4014 60.6301 -36.6345 4.33216 -21.9581 -46.7785 98.3589 TIMING: 23920 CPU: 62.6112, 0.00253809/step Wall: 62.6112, 0.00253809/step, 5.6402e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 23920 312.5238 957.6350 1765.6138 46.4243 -264682.1021 31187.3805 77.8111 0.0000 11079.9290 -219254.7844 95.9198 -230334.7134 -219215.5481 95.9900 -107.1342 -66.3853 535897.2054 8.6365 8.6677 PRESSURE: 23960 -146.666 7.60962 -16.8285 -9.68512 -94.8076 -108.372 -77.2888 -82.1136 -180.398 GPRESSURE: 23960 -140.616 7.86606 -54.6165 -19.3648 -47.2958 -95.8004 -38.024 -112.942 -118.574 PRESSAVG: 23960 -87.9618 1.85405 -16.0349 19.2713 11.5854 -30.0649 -66.3955 -38.1996 56.933 GPRESSAVG: 23960 -86.608 -1.3152 -19.6615 16.1001 10.5956 -30.1999 -64.2789 -33.5311 56.0847 TIMING: 23960 CPU: 62.7124, 0.00253062/step Wall: 62.7124, 0.00253062/step, 2.8118e-05 hours remaining, 199.503906 MB of memory in use. ENERGY: 23960 315.0472 992.1108 1746.8213 54.8042 -264767.5241 31237.0135 78.9223 0.0000 11094.2691 -219248.5357 96.0439 -230342.8048 -219214.1478 96.0459 -140.6238 -102.1621 535951.1314 -6.4811 -6.6426 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES PRESSURE: 24000 -197.142 -65.0724 -9.66128 -110.765 36.4671 38.2164 -61.1381 80.0566 21.5444 GPRESSURE: 24000 -195.012 -71.3445 63.7516 -106.805 100.481 40.8226 -124.336 66.2672 78.2186 PRESSAVG: 24000 -56.3259 10.2332 7.29798 -27.1141 -12.5227 -92.4503 -47.6855 -55.3209 73.2929 GPRESSAVG: 24000 -61.475 13.0342 13.2688 -29.0943 -9.81359 -92.9069 -51.8775 -58.3431 75.3659 TIMING: 24000 CPU: 62.8264, 0.00285033/step Wall: 62.8264, 0.00285033/step, 0 hours remaining, 199.503906 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: 24000 324.6068 988.3180 1760.1564 48.4681 -264795.5675 31303.6624 81.1393 0.0000 11035.1613 -219254.0552 95.5322 -230289.2165 -219217.3508 96.0425 -46.3769 -5.4374 536015.4664 1.4814 1.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 99 TCL: Setting parameter langevinpistontemp to 99 TCL: Running for 600 steps PRESSURE: 24000 -196.661 -64.7105 -11.3854 -110.403 37.559 39.1607 -62.8623 81.0012 23.5436 GPRESSURE: 24000 -194.728 -71.1691 63.4806 -106.629 100.576 40.7927 -124.607 66.2375 78.275 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 324.6068 988.3180 1760.1564 48.4681 -264795.5672 31303.6626 81.1393 0.0000 11034.8264 -219254.3897 95.5293 -230289.2161 -219219.5838 95.5293 -45.1862 -5.2923 536015.4664 -45.1862 -5.2923 PRESSURE: 24040 -258.662 82.0038 -14.5193 3.42089 -239.148 -5.85535 -63.7646 53.8022 48.4656 GPRESSURE: 24040 -208.367 64.3736 45.9225 27.761 -202.744 73.7239 -41.1834 21.6603 69.1746 PRESSAVG: 24040 -58.787 5.20924 4.57199 -65.1958 17.3781 13.4004 -45.1268 66.1211 28.6783 GPRESSAVG: 24040 -53.4446 1.10266 7.28872 -59.0216 14.4102 11.6504 -52.4734 71.7611 26.8734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24040 CPU: 62.9396, 0.00252362/step Wall: 62.9396, 0.00252362/step, 0.000392562 hours remaining, 199.503906 MB of memory in use. ENERGY: 24040 322.7463 983.6020 1767.7348 49.0275 -264666.9795 31161.7719 83.0939 0.0000 11062.7669 -219236.2361 95.7712 -230299.0030 -219200.6440 95.9746 -149.7813 -113.9787 536143.8692 -4.2436 -4.0537 PRESSURE: 24080 -254.723 -153.162 -21.0394 -198.938 12.4523 -16.4158 -49.3364 44.0141 -152.799 GPRESSURE: 24080 -243.516 -216.413 -63.078 -131.719 55.915 16.877 -33.8877 67.9224 -86.2872 PRESSAVG: 24080 -129.119 -2.22627 -45.9073 -70.8031 44.3035 3.8027 -88.6966 63.3998 129.198 GPRESSAVG: 24080 -128.907 0.639938 -47.8184 -78.1282 45.5248 10.9305 -87.5835 58.982 128.16 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24080 CPU: 63.0406, 0.00252574/step Wall: 63.0406, 0.00252574/step, 0.000364829 hours remaining, 199.503906 MB of memory in use. ENERGY: 24080 324.4177 982.0500 1743.0944 40.3284 -264731.4735 31206.8568 76.7888 0.0000 11138.0270 -219219.9103 96.4228 -230357.9373 -219184.8329 96.3020 -131.6899 -91.2961 535879.5751 14.7941 14.9257 PRESSURE: 24120 -35.291 -3.09696 -83.4709 20.1892 -30.9089 -19.1864 -55.1051 15.5727 -4.20052 GPRESSURE: 24120 -22.979 -49.0888 -35.9826 59.6015 26.1812 5.30436 -80.999 -34.4896 34.3797 PRESSAVG: 24120 -94.2142 17.807 3.90302 8.63422 60.6388 -40.2491 1.1359 7.42924 74.875 GPRESSAVG: 24120 -92.0288 13.0928 2.14041 14.052 60.9745 -45.8557 7.25949 11.7777 73.3625 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24120 CPU: 63.1421, 0.00253799/step Wall: 63.1421, 0.00253799/step, 0.000338398 hours remaining, 199.503906 MB of memory in use. ENERGY: 24120 319.8074 966.5252 1750.8731 44.7542 -264844.9048 31344.4768 78.5369 0.0000 11115.1865 -219224.7448 96.2250 -230339.9313 -219190.4448 95.9666 -23.4668 12.5273 535378.1235 13.7665 14.1027 PRESSURE: 24160 44.98 30.1059 -107.871 94.3565 25.6988 -72.0652 -51.9015 -28.4392 162.618 GPRESSURE: 24160 42.4586 9.26812 -158.76 84.8348 93.2045 -47.0903 -37.8085 -30.2959 215.94 PRESSAVG: 24160 -9.95274 4.40662 -29.6998 47.075 41.17 -65.9373 11.0313 -26.9592 -6.82408 GPRESSAVG: 24160 -14.0457 5.07232 -33.6735 47.7857 39.6618 -65.9453 16.1571 -29.0804 -1.57038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24160 CPU: 63.2438, 0.00254155/step Wall: 63.2438, 0.00254155/step, 0.000310634 hours remaining, 199.503906 MB of memory in use. ENERGY: 24160 309.5473 974.1338 1756.8330 47.0067 -264898.1996 31422.6029 77.1677 0.0000 11109.5191 -219201.3892 96.1760 -230310.9083 -219163.4498 96.2009 77.7655 117.2009 535409.8378 8.1311 8.0152 PRESSURE: 24200 -98.2745 -34.2678 32.5964 62.4958 -118.643 -77.1724 90.0441 -28.5417 -95.3326 GPRESSURE: 24200 -87.438 -25.9578 54.8854 69.0177 -57.149 -65.4457 137.837 -59.8802 -49.6513 PRESSAVG: 24200 -28.6557 -29.3421 9.61178 54.9124 7.79186 -17.479 74.9359 32.5446 2.07949 GPRESSAVG: 24200 -26.2745 -32.8049 13.8789 54.8937 7.16671 -15.3104 70.766 25.4184 -0.440694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24200 CPU: 63.3446, 0.00251993/step Wall: 63.3446, 0.00251994/step, 0.000279993 hours remaining, 199.503906 MB of memory in use. ENERGY: 24200 309.6311 964.3928 1743.4860 45.9583 -264686.6241 31254.5326 75.0091 0.0000 11112.0793 -219181.5350 96.1981 -230293.6143 -219145.7368 96.1395 -104.0832 -64.7461 535835.9153 -6.2614 -6.5162 PRESSURE: 24240 39.6419 68.6933 52.1129 121.902 -35.375 60.3958 99.6355 89.0247 120.516 GPRESSURE: 24240 67.4892 54.9166 27.6189 132.933 -24.5029 52.2813 103.173 142.548 204.24 PRESSAVG: 24240 47.7653 -23.0686 -6.84328 67.3911 -91.2544 -98.9333 41.1856 -57.1949 42.7075 GPRESSAVG: 24240 48.8313 -17.1359 -11.6848 65.2926 -92.2651 -96.2191 37.9956 -52.9497 42.866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24240 CPU: 63.4454, 0.00252097/step Wall: 63.4454, 0.00252097/step, 0.000252097 hours remaining, 199.503906 MB of memory in use. ENERGY: 24240 320.0220 977.2149 1744.9958 46.3188 -264914.1497 31451.1460 77.6969 0.0000 11105.4644 -219191.2909 96.1409 -230296.7554 -219155.9211 96.1333 41.5942 82.4088 535685.3419 -0.2606 -0.1893 LDB: ============= START OF LOAD BALANCING ============== 67.0539 LDB: ============== END OF LOAD BALANCING =============== 67.054 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.0556 PRESSURE: 24280 86.1214 31.969 -18.0017 48.0446 234.46 -57.6734 29.1286 -50.7655 9.85376 GPRESSURE: 24280 103.026 32.6853 37.1715 10.7001 272.563 -80.5376 13.6665 -85.5279 67.7553 PRESSAVG: 24280 -77.0851 6.38213 -22.5361 35.7317 55.5892 -21.3076 35.6065 -8.12005 41.9674 GPRESSAVG: 24280 -80.3787 10.3405 -16.6969 33.4252 53.855 -31.8881 37.1592 -5.45715 47.1668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24280 CPU: 63.5481, 0.00256689/step Wall: 63.5481, 0.00256689/step, 0.000228168 hours remaining, 200.199219 MB of memory in use. ENERGY: 24280 315.0556 976.6432 1748.2293 51.0749 -264977.9490 31448.6024 78.1892 0.0000 11174.6539 -219185.5005 96.7398 -230360.1544 -219150.3126 96.4043 110.1451 147.7814 535467.7308 6.8238 6.8811 PRESSURE: 24320 157.608 16.5033 87.1558 -10.0052 -62.6529 -92.8209 118.047 -76.9415 140.321 GPRESSURE: 24320 212.231 -6.62788 174.664 17.9899 -11.2167 -14.1435 106.655 -92.4338 143.301 PRESSAVG: 24320 35.817 -3.90263 26.4686 -11.0047 5.5122 -60.6398 64.6875 -52.2609 -36.5348 GPRESSAVG: 24320 38.0181 -1.27217 24.3666 -7.40976 7.88638 -52.4149 65.2519 -54.3008 -40.6527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24320 CPU: 63.6492, 0.002528/step Wall: 63.6492, 0.002528/step, 0.000196622 hours remaining, 200.398438 MB of memory in use. ENERGY: 24320 306.3231 994.1865 1743.9864 47.1570 -264842.8963 31366.2594 82.1398 0.0000 11135.8153 -219167.0288 96.4036 -230302.8441 -219128.5689 96.5519 78.4252 114.7717 535916.1188 1.5982 1.7506 LDB: ============= START OF LOAD BALANCING ============== 67.308 LDB: Largest compute 5788 load 0.018466 is 15.6% of average load 0.118021 LDB: Average compute 0.001351 is 1.1% of average load 0.118021 LDB: TIME 67.3118 LOAD: AVG 0.118021 MAX 0.163343 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.398 MB LDB: TIME 67.3122 LOAD: AVG 0.118021 MAX 0.163343 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.477 MB LDB: TIME 67.3123 LOAD: AVG 0.118021 MAX 0.163343 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.477 MB LDB: ============== END OF LOAD BALANCING =============== 67.3142 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.3185 PRESSURE: 24360 -302.637 136.932 15.1355 93.2982 -58.4104 -4.72647 3.64894 24.1452 -96.967 GPRESSURE: 24360 -294.297 151.158 17.6279 17.8466 9.0748 9.58106 21.1924 64.7062 -58.3064 PRESSAVG: 24360 -32.9521 138.115 71.6679 97.6579 -20.0178 -44.065 89.673 -17.777 58.816 GPRESSAVG: 24360 -36.1839 134.895 72.3465 93.6413 -20.1486 -40.6813 85.4971 -19.0919 62.4129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24360 CPU: 63.7606, 0.00278481/step Wall: 63.7606, 0.00278481/step, 0.000185654 hours remaining, 198.777344 MB of memory in use. ENERGY: 24360 313.5014 976.4147 1747.6290 49.8114 -264713.1285 31182.0186 80.1670 0.0000 11189.9544 -219173.6320 96.8723 -230363.5864 -219140.5250 96.4186 -152.6715 -114.5095 536399.8700 1.9487 2.0268 PRESSURE: 24400 25.9871 47.7579 -27.8606 -7.01028 -49.011 -2.50711 -64.6979 -8.22896 76.8303 GPRESSURE: 24400 60.4844 1.51517 -13.29 32.6029 6.89988 30.3317 -33.7334 7.56807 105.464 PRESSAVG: 24400 -39.2366 -2.20961 -0.41076 -41.3843 -2.4032 -31.841 -30.2384 -20.3994 40.3043 GPRESSAVG: 24400 -36.8128 -2.70267 -1.05537 -38.1017 -3.27726 -33.8985 -26.0145 -16.0204 38.4282 TIMING: 24400 CPU: 63.862, 0.00253382/step Wall: 63.862, 0.00253382/step, 0.000140768 hours remaining, 198.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24400 319.2918 982.9592 1744.7353 42.1667 -264817.2029 31331.8515 82.4758 0.0000 11149.5462 -219164.1763 96.5225 -230313.7225 -219127.9738 96.6580 17.9354 57.6162 536151.3069 -0.4452 -0.5540 PRESSURE: 24440 -69.7234 42.8063 23.3084 -16.6543 -30.8444 121.971 -12.2337 112.054 178.097 GPRESSURE: 24440 -14.926 52.3096 -19.219 -47.4816 9.05057 107.771 37.7949 122.23 198.575 PRESSAVG: 24440 -4.81173 70.744 40.6321 14.1974 -65.8529 20.9404 8.34369 6.57688 75.9177 GPRESSAVG: 24440 -2.01564 72.5733 38.2028 12.3933 -65.8866 22.3869 16.1517 6.43796 73.1544 TIMING: 24440 CPU: 63.9636, 0.00254132/step Wall: 63.9636, 0.00254132/step, 0.000112948 hours remaining, 198.980469 MB of memory in use. ENERGY: 24440 315.9887 989.3220 1757.7441 45.9026 -264812.4535 31336.3261 80.5044 0.0000 11107.9261 -219178.7396 96.1622 -230286.6656 -219142.1985 96.5202 25.8429 64.2331 536198.8399 1.7510 1.7507 PRESSURE: 24480 44.5554 77.7526 -32.7005 17.4846 -66.1278 -29.7418 -11.0233 -54.1563 76.3427 GPRESSURE: 24480 69.6334 55.7937 -65.1393 18.3744 -35.5994 -50.4298 -57.6912 -83.1568 136.778 PRESSAVG: 24480 -14.8593 -13.7025 -34.6057 -68.9911 -44.9521 19.7384 -44.6151 8.93376 78.3599 GPRESSAVG: 24480 -17.5964 -12.7684 -23.964 -66.2503 -42.0235 12.2837 -58.2322 11.1996 77.1975 TIMING: 24480 CPU: 64.0647, 0.00252763/step Wall: 64.0647, 0.00252763/step, 8.42543e-05 hours remaining, 198.980469 MB of memory in use. ENERGY: 24480 305.1250 993.7614 1762.1806 42.4031 -264964.1960 31391.1820 76.2029 0.0000 11243.8415 -219149.4995 97.3388 -230393.3411 -219111.7207 96.5861 18.2568 56.9374 535834.1881 6.1829 5.8592 PRESSURE: 24520 41.3827 -45.2902 -35.3719 -9.56524 -36.2666 95.1997 -12.9459 71.3711 32.944 GPRESSURE: 24520 75.3703 -146.616 -59.7292 29.7801 1.30202 83.2514 41.3901 69.6968 82.6931 PRESSAVG: 24520 1.8602 -0.420776 3.75114 -21.4134 -13.0818 55.4976 21.8817 23.0029 27.0207 GPRESSAVG: 24520 2.37417 -1.17854 -1.12279 -25.1674 -16.9427 59.1927 24.0736 14.8728 30.7554 TIMING: 24520 CPU: 64.1664, 0.00254252/step Wall: 64.1664, 0.00254252/step, 5.65005e-05 hours remaining, 198.980469 MB of memory in use. ENERGY: 24520 317.5280 983.7065 1742.9354 48.8980 -264814.0378 31317.0330 76.7314 0.0000 11182.5458 -219144.6598 96.8082 -230327.2056 -219109.2415 96.7020 12.6867 53.1218 535830.3071 5.2664 5.3956 PRESSURE: 24560 -17.495 -50.7632 -63.0438 48.3579 -161.466 -60.1315 -69.7667 -73.1018 -37.4967 GPRESSURE: 24560 -8.72544 -104.208 -106.145 86.8427 -121.749 -37.7426 -41.9197 -105.609 21.8085 PRESSAVG: 24560 -22.3128 -55.1306 -42.9035 15.6945 -92.8689 -80.6601 -25.7038 -94.4067 132.933 GPRESSAVG: 24560 -20.3325 -54.3966 -43.5479 20.6789 -91.5977 -77.6876 -17.415 -99.9697 129.408 TIMING: 24560 CPU: 64.2671, 0.00251784/step Wall: 64.2671, 0.00251784/step, 2.7976e-05 hours remaining, 198.980469 MB of memory in use. ENERGY: 24560 329.4982 989.2647 1759.1082 49.0559 -264709.7059 31237.5610 76.8217 0.0000 11127.5169 -219140.8794 96.3318 -230268.3963 -219106.0075 96.5588 -72.1524 -36.2221 535864.6938 5.9171 5.8258 PRESSURE: 24600 -85.6524 -55.4675 -60.7061 65.9716 -99.847 -20.1603 -89.4663 -22.0184 15.5631 GPRESSURE: 24600 -62.8562 -76.428 -84.7535 22.2193 -41.1798 -10.5886 -31.1653 2.72302 52.0749 PRESSAVG: 24600 -68.6802 -35.6964 -45.6468 83.6367 25.5331 -24.51 -66.3786 -33.5201 78.3203 GPRESSAVG: 24600 -71.4291 -39.5098 -45.4762 85.9946 27.6157 -26.9196 -71.8892 -29.5138 78.9398 TIMING: 24600 CPU: 64.3681, 0.00252331/step Wall: 64.3681, 0.00252331/step, 0 hours remaining, 199.109375 MB of memory in use. ENERGY: 24600 329.3052 991.3525 1752.9929 47.8683 -264836.0356 31326.3529 77.8517 0.0000 11184.8855 -219125.4267 96.8284 -230310.3122 -219091.0143 96.7194 -56.6454 -17.3203 535865.6279 11.7244 11.7088 TCL: Setting parameter langevintemp to 100 TCL: Setting parameter langevinpistontemp to 100 TCL: Running for 600 steps PRESSURE: 24600 -87.907 -55.8619 -58.2738 65.5773 -100.101 -21.1354 -87.034 -22.9927 18.352 GPRESSURE: 24600 -62.8491 -76.3985 -84.9091 22.2489 -41.3693 -10.6206 -31.321 2.69187 51.8898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 24600 329.3052 991.3525 1752.9929 47.8683 -264836.0359 31326.3527 77.8517 0.0000 11184.5493 -219125.7635 96.8255 -230310.3128 -219090.5368 96.8255 -56.5521 -17.4429 535865.6279 -56.5521 -17.4429 PRESSURE: 24640 -10.9073 -113.581 -83.1539 -21.7458 -5.79801 -82.0594 -32.5603 -81.8442 -35.1581 GPRESSURE: 24640 25.9764 -144.617 -95.1828 25.4199 2.04617 -112.194 -14.9729 -14.552 25.1967 PRESSAVG: 24640 -23.6802 -95.8722 -61.6186 16.8351 1.45186 -40.4842 -53.2592 -39.3157 10.112 GPRESSAVG: 24640 -26.8897 -89.2878 -61.9305 10.8402 -0.615694 -43.7971 -50.442 -35.3886 14.6988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24640 CPU: 64.4752, 0.00253593/step Wall: 64.4752, 0.00253593/step, 0.000394478 hours remaining, 199.109375 MB of memory in use. ENERGY: 24640 309.9745 991.0659 1761.7320 46.6625 -264936.2425 31424.1007 74.3081 0.0000 11226.1389 -219102.2598 97.1855 -230328.3988 -219070.8960 96.9317 -17.2878 17.7398 535615.3396 -4.0388 -4.2689 PRESSURE: 24680 175.406 56.5875 1.41505 46.1242 54.7328 -66.776 56.3277 -37.0125 98.3936 GPRESSURE: 24680 223.109 -2.10272 -10.9746 57.2861 86.4409 -39.7649 63.5001 -31.5818 139.933 PRESSAVG: 24680 -26.1268 69.7081 -18.1357 107.431 -40.0189 -17.6721 42.9473 -3.92706 97.4826 GPRESSAVG: 24680 -22.9985 65.6293 -18.1778 110.543 -39.8095 -14.7252 40.3843 0.190809 93.896 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24680 CPU: 64.5763, 0.00252818/step Wall: 64.5763, 0.00252818/step, 0.000365182 hours remaining, 199.109375 MB of memory in use. ENERGY: 24680 313.8930 1012.2747 1747.8539 46.4181 -265102.3211 31631.0496 84.2138 0.0000 11205.4377 -219061.1803 97.0063 -230266.6179 -219024.7804 97.0338 109.5109 149.8274 535186.1803 10.4457 10.3627 PRESSURE: 24720 147.644 66.9176 -81.2111 6.29799 66.21 -87.1537 -96.5573 -57.3901 -13.1513 GPRESSURE: 24720 187.631 49.249 -51.889 19.2388 142.597 -91.1909 -63.347 -22.9982 -13.1529 PRESSAVG: 24720 1.27742 17.1049 -46.5511 -21.8438 -5.84238 -11.6746 -27.1561 24.3295 -32.4224 GPRESSAVG: 24720 2.74763 19.2666 -43.3239 -26.3769 -7.5324 -8.24334 -31.738 17.3305 -31.318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24720 CPU: 64.6776, 0.00253171/step Wall: 64.6776, 0.00253171/step, 0.000337562 hours remaining, 199.109375 MB of memory in use. ENERGY: 24720 326.3708 970.5750 1761.9627 44.6101 -264914.6533 31491.3862 77.8134 0.0000 11206.4190 -219035.5160 97.0148 -230241.9350 -219000.4565 97.0963 66.9008 105.6918 535140.9962 -12.3291 -12.0343 PRESSURE: 24760 -287.975 106.121 10.7285 31.5958 -144.579 -79.3704 -71.486 -34.0259 -6.45739 GPRESSURE: 24760 -216.357 22.4788 21.3189 55.7902 -98.7387 -114.117 -58.6894 -39.3103 -9.465 PRESSAVG: 24760 -71.563 83.2738 -20.9837 9.27208 10.0303 -106.221 -74.775 -70.3338 70.1032 GPRESSAVG: 24760 -74.6111 84.5102 -23.9014 10.2874 14.468 -111.466 -67.8927 -71.2175 68.6919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24760 CPU: 64.7792, 0.00253877/step Wall: 64.7792, 0.00253877/step, 0.000310295 hours remaining, 199.109375 MB of memory in use. ENERGY: 24760 325.6211 997.9708 1747.2782 51.9055 -264669.4398 31187.2376 77.1201 0.0000 11252.9050 -219029.4014 97.4173 -230282.3064 -218992.6142 97.1023 -146.3369 -108.1868 535533.3605 2.8568 2.8496 PRESSURE: 24800 -145.134 10.7111 113.747 -31.4902 -86.6116 -42.5008 43.6124 -14.3859 124.809 GPRESSURE: 24800 -106.575 -27.3156 175.561 -4.4984 -21.0225 -53.5925 20.0911 -33.805 133.097 PRESSAVG: 24800 -42.6059 116.718 80.024 54.4751 -29.0558 -42.1122 -2.00989 1.4058 81.4285 GPRESSAVG: 24800 -40.994 110.278 79.2101 59.1451 -30.7978 -40.4784 0.358757 6.30957 81.6321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24800 CPU: 64.8803, 0.00252874/step Wall: 64.8803, 0.00252874/step, 0.000280972 hours remaining, 199.109375 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: 24800 311.3860 1009.0034 1736.1741 47.3499 -264772.0271 31281.0606 78.0818 0.0000 11309.1424 -218999.8289 97.9041 -230308.9713 -218962.4312 97.5411 -35.6456 1.8330 535540.8800 3.2556 3.2801 PRESSURE: 24840 -127.766 70.389 -33.5049 50.5502 -90.5387 34.3802 -105.866 54.9687 17.147 GPRESSURE: 24840 -87.5485 93.8383 -70.9492 32.183 -53.7934 25.6056 -139.61 74.1982 61.0231 PRESSAVG: 24840 -70.2382 7.38385 119.116 -21.2025 -36.9919 -26.382 53.7537 -9.13877 69.0817 GPRESSAVG: 24840 -70.0044 12.5732 123.311 -28.1562 -37.6874 -30.913 47.6751 -12.1643 68.9105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24840 CPU: 64.982, 0.00254239/step Wall: 64.982, 0.00254239/step, 0.000254239 hours remaining, 199.109375 MB of memory in use. ENERGY: 24840 314.2368 1001.3996 1747.7144 41.8893 -264580.2136 31193.5744 74.9811 0.0000 11245.0812 -218961.3368 97.3495 -230206.4180 -218926.3557 97.4180 -67.0527 -26.7729 535992.8816 -12.7161 -12.9271 PRESSURE: 24880 -187.135 25.0041 96.2001 -12.4751 -34.1493 -75.6484 48.6878 -57.4315 -103.961 GPRESSURE: 24880 -162.513 58.1885 145.223 -15.8706 21.2686 -122.46 59.3431 6.44309 -66.5482 PRESSAVG: 24880 -89.9077 66.2188 2.22361 34.9286 -18.4571 22.2977 -63.1392 45.0248 120.788 GPRESSAVG: 24880 -89.7389 63.3964 -2.20975 42.4575 -18.8098 24.3899 -66.4529 47.7723 120.535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24880 CPU: 65.0838, 0.00254402/step Wall: 65.0838, 0.00254402/step, 0.000226135 hours remaining, 199.109375 MB of memory in use. ENERGY: 24880 317.0303 995.1770 1756.6274 43.1409 -264579.7306 31181.4364 77.6477 0.0000 11228.5092 -218980.1617 97.2061 -230208.6709 -218942.6098 97.6628 -108.4150 -69.2643 536065.6343 4.1410 3.9955 PRESSURE: 24920 -94.0301 -6.79818 90.3797 -27.8667 120.483 139.002 73.5383 132.298 -172.384 GPRESSURE: 24920 -14.4209 0.688813 86.477 -17.82 126.661 154.938 95.6986 157.998 -139.577 PRESSAVG: 24920 -14.9199 5.12355 37.6986 -27.8571 10.0414 -15.09 5.02536 -8.83633 22.6394 GPRESSAVG: 24920 -20.4376 7.10957 40.9927 -31.6549 12.5104 -14.4568 10.0033 -5.84794 25.6166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24920 CPU: 65.1854, 0.00254083/step Wall: 65.1854, 0.00254083/step, 0.00019762 hours remaining, 199.109375 MB of memory in use. ENERGY: 24920 323.9418 986.4807 1752.4928 53.7997 -264662.4588 31239.9601 79.3510 0.0000 11281.6416 -218944.7909 97.6660 -230226.4325 -218909.8914 97.4818 -48.6437 -9.1124 535859.4568 5.9203 5.8965 PRESSURE: 24960 -2.06912 -24.9829 -104.347 28.6324 -66.1176 -96.7841 -71.2726 -93.4832 65.6417 GPRESSURE: 24960 59.9012 -54.49 -116.356 79.8411 -26.1131 -59.493 -60.5577 -117.686 87.4544 PRESSAVG: 24960 24.392 23.0216 6.07593 36.4803 -9.12034 49.0695 28.2268 40.5908 -9.8512 GPRESSAVG: 24960 30.5574 24.1893 5.49337 37.5251 -12.6422 51.1952 30.5203 34.7494 -12.2252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24960 CPU: 65.2868, 0.00253492/step Wall: 65.2868, 0.00253492/step, 0.000168994 hours remaining, 199.109375 MB of memory in use. ENERGY: 24960 313.5472 990.6267 1739.1150 42.4288 -264561.1414 31218.7271 81.6368 0.0000 11249.1610 -218925.8987 97.3849 -230175.0598 -218887.7496 97.4688 -0.8483 40.4142 535582.8056 1.8068 1.8967 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES PRESSURE: 25000 5.66569 63.6598 -43.4962 168.478 -125.877 86.063 -45.8002 111.862 -10.8885 GPRESSURE: 25000 48.9805 125.238 -51.1461 119.966 -84.3819 105.981 -68.0617 122.412 20.6386 PRESSAVG: 25000 10.8057 -65.4984 -35.3281 20.8837 -0.373533 0.744862 -18.7966 15.4968 2.9642 GPRESSAVG: 25000 9.15319 -69.1595 -39.5884 21.0137 -0.182612 3.12486 -20.2298 17.8455 4.36865 TIMING: 25000 CPU: 65.4385, 0.00379232/step Wall: 65.4385, 0.00379232/step, 0.000210684 hours remaining, 199.109375 MB of memory in use. ENERGY: 25000 324.6389 995.6776 1754.4599 46.2240 -264645.2418 31256.1210 77.7853 0.0000 11275.2072 -218915.1278 97.6103 -230190.3351 -218879.5828 97.6127 -43.6999 -4.9209 535894.3153 4.4654 4.4464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25040 -244.473 53.5293 79.4269 143.429 -143.301 -42.6094 42.0147 40.583 -53.3499 GPRESSURE: 25040 -215.286 10.82 108.004 128.182 -86.6695 -55.3591 86.1459 41.5482 -20.5874 PRESSAVG: 25040 -27.3832 61.1177 18.2963 151.328 -24.5528 -35.3994 -0.0407284 18.5274 38.7488 GPRESSAVG: 25040 -27.1824 65.3724 17.1811 147.666 -23.4144 -34.7146 -1.08045 16.4031 37.6986 TIMING: 25040 CPU: 65.5601, 0.00304117/step Wall: 65.5601, 0.00304117/step, 0.000135163 hours remaining, 199.109375 MB of memory in use. ENERGY: 25040 329.0451 1006.4064 1759.0501 47.6853 -264634.6327 31227.8852 73.2248 0.0000 11260.9301 -218930.4058 97.4867 -230191.3359 -218894.7333 97.7321 -147.0412 -107.5143 536396.4819 -4.3957 -4.2994 PRESSURE: 25080 -62.4395 -41.2129 -14.104 5.95815 -82.1258 -95.6429 -71.8418 37.0644 168.909 GPRESSURE: 25080 -28.6937 -44.5035 9.93809 28.6081 -32.6407 -78.8736 -45.551 27.1425 201.765 PRESSAVG: 25080 -27.5173 -14.3787 50.8675 54.883 -26.8178 -58.0339 -3.50881 53.5366 89.7573 GPRESSAVG: 25080 -27.738 -21.9091 54.7565 58.4539 -22.6354 -58.0471 -1.69346 54.1894 85.9372 TIMING: 25080 CPU: 65.6616, 0.00253654/step Wall: 65.6616, 0.00253654/step, 8.45512e-05 hours remaining, 199.109375 MB of memory in use. ENERGY: 25080 312.6550 1015.3879 1746.7569 45.4378 -264748.3971 31374.9499 77.0743 0.0000 11227.8423 -218948.2929 97.2003 -230176.1352 -218912.9387 97.4413 8.1144 46.8103 536163.9412 11.8074 11.8546 PRESSURE: 25120 -10.9054 55.1001 91.8106 72.82 15.0668 -151.879 100.319 -66.2919 53.1426 GPRESSURE: 25120 29.9657 55.8197 87.8629 169.688 39.403 -183.483 148.728 -37.5152 99.8069 PRESSAVG: 25120 -56.4152 28.0512 40.9271 57.5691 -20.4767 -169.364 0.351429 -55.5388 54.7551 GPRESSAVG: 25120 -57.1993 33.1534 34.7178 60.0933 -21.8137 -170.015 -0.407366 -56.1738 57.141 TIMING: 25120 CPU: 65.7631, 0.00253639/step Wall: 65.7631, 0.00253639/step, 5.63642e-05 hours remaining, 199.109375 MB of memory in use. ENERGY: 25120 299.2536 999.7514 1747.3693 46.3867 -264770.1638 31345.9323 84.4783 0.0000 11312.2222 -218934.7698 97.9308 -230246.9920 -218899.1181 97.7235 19.1014 56.3919 536033.6192 -7.3789 -7.2907 PRESSURE: 25160 -24.4318 27.4916 43.0267 33.9315 129.967 -28.7474 122.834 3.05191 4.8023 GPRESSURE: 25160 34.2509 59.6055 65.0027 9.28258 157.704 -34.0035 149.778 3.6915 33.6983 PRESSAVG: 25160 -17.089 50.8406 14.3529 65.1445 56.5216 4.44543 64.9961 60.3159 15.2726 GPRESSAVG: 25160 -13.6887 45.13 27.2579 62.3728 55.4008 0.696548 64.6796 58.4311 13.3146 TIMING: 25160 CPU: 65.8643, 0.0025317/step Wall: 65.8643, 0.0025317/step, 2.813e-05 hours remaining, 199.109375 MB of memory in use. ENERGY: 25160 306.4798 990.3047 1750.0887 49.2622 -264780.3369 31375.5819 88.6000 0.0000 11298.4823 -218921.5372 97.8118 -230220.0196 -218885.3766 97.8470 36.7793 75.2176 535821.4737 18.2351 18.3422 PRESSURE: 25200 -252.216 -56.5473 -141.517 -47.276 -133.826 -89.2988 -69.6446 -90.1864 -155.014 GPRESSURE: 25200 -232.684 -11.6537 -159.15 -90.8179 -79.1784 -54.8758 -76.6943 -115.817 -122.208 PRESSAVG: 25200 -83.4645 -16.9127 -17.7073 -8.31142 44.3803 -55.0874 62.7334 -38.8901 42.3296 GPRESSAVG: 25200 -84.3327 -11.8666 -23.6724 -13.5642 43.9773 -50.0022 63.2996 -41.3148 43.6384 TIMING: 25200 CPU: 65.9663, 0.00255031/step Wall: 65.9663, 0.00255031/step, 0 hours remaining, 199.109375 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: 25200 327.5880 989.2743 1757.2176 58.1673 -264520.7660 31094.1991 78.1420 0.0000 11321.8266 -218894.3511 98.0139 -230216.1778 -218859.8717 97.7190 -180.3522 -144.6902 536209.2930 1.0818 1.0943 TCL: Setting parameter langevintemp to 101 TCL: Setting parameter langevinpistontemp to 101 TCL: Running for 600 steps PRESSURE: 25200 -254.777 -56.9274 -143.842 -47.6561 -134.298 -89.7839 -71.9696 -90.6716 -156.956 GPRESSURE: 25200 -233.332 -11.7504 -159.338 -90.9146 -78.8713 -54.8259 -76.883 -115.768 -122.136 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 327.5880 989.2743 1757.2176 58.1673 -264520.7659 31094.1993 78.1420 0.0000 11321.4859 -218894.6916 98.0110 -230216.1775 -218859.3823 98.0110 -182.0102 -144.7797 536209.2930 -182.0102 -144.7797 PRESSURE: 25240 -172.086 -51.3639 33.0245 -37.3971 -16.8112 50.6382 82.4968 30.5751 -2.95397 GPRESSURE: 25240 -128.852 -52.3866 6.6658 -24.0818 42.6944 68.1018 93.0193 47.7976 11.7548 PRESSAVG: 25240 23.2915 -33.9095 33.9172 -20.5972 12.2651 37.9 89.4559 27.4075 10.7258 GPRESSAVG: 25240 22.6832 -32.2285 36.2615 -11.9494 14.061 31.4798 85.0023 39.463 10.0126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25240 CPU: 66.0736, 0.00254029/step Wall: 66.0736, 0.00254029/step, 0.000395156 hours remaining, 199.109375 MB of memory in use. ENERGY: 25240 317.9253 988.1515 1756.7708 50.5869 -264606.5875 31216.1508 70.3481 0.0000 11335.6998 -218870.9544 98.1340 -230206.6542 -218835.7415 98.0870 -63.9505 -24.8008 536593.9276 15.4274 15.5856 PRESSURE: 25280 -53.5556 25.1008 14.5153 37.998 -178.049 -77.8437 26.9487 -108.694 93.2586 GPRESSURE: 25280 20.5926 -22.8597 44.275 58.2173 -159.693 -75.5225 16.0197 -96.236 119.955 PRESSAVG: 25280 -39.6498 -16.7346 36.5074 -5.68618 -0.75193 -40.9063 66.9639 -65.0531 42.5694 GPRESSAVG: 25280 -41.191 -22.2122 30.385 -8.69844 -0.701873 -39.2967 72.6459 -75.0514 44.2942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25280 CPU: 66.1748, 0.00253012/step Wall: 66.1748, 0.00253012/step, 0.000365461 hours remaining, 199.109375 MB of memory in use. ENERGY: 25280 309.0162 1008.0050 1737.5963 47.8226 -264619.6534 31281.1587 74.1124 0.0000 11312.3514 -218849.5908 97.9319 -230161.9421 -218813.4956 98.1702 -46.1154 -6.3817 536294.2953 0.7226 0.8005 PRESSURE: 25320 -94.3167 -42.0963 69.3772 -43.652 -59.7396 -96.9375 52.832 -122.625 -6.26136 GPRESSURE: 25320 -49.5779 -20.2 115.831 -71.2792 -21.8483 -67.7908 2.41659 -112.857 28.4276 PRESSAVG: 25320 13.7046 50.4171 59.053 58.9348 -43.3169 -33.8017 53.6812 -66.8777 35.446 GPRESSAVG: 25320 12.0654 51.9522 64.7907 56.6694 -45.2367 -28.9003 48.6646 -64.744 38.8782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25320 CPU: 66.2766, 0.00254492/step Wall: 66.2766, 0.00254492/step, 0.000339322 hours remaining, 199.109375 MB of memory in use. ENERGY: 25320 308.5796 981.2344 1755.9635 46.2551 -264583.3865 31191.3478 78.7299 0.0000 11396.4237 -218824.8524 98.6597 -230221.2762 -218790.1790 98.0960 -53.4392 -14.3328 536346.9407 1.9446 1.9023 PRESSURE: 25360 48.8101 58.2105 31.9942 79.5561 33.5163 -132.896 -41.7234 -137.926 82.4796 GPRESSURE: 25360 92.0836 76.251 2.96962 45.2168 47.5119 -143.845 -19.6799 -107.875 138.305 PRESSAVG: 25360 -60.9326 20.6361 36.7719 26.2906 -51.2882 -73.545 -12.7264 -85.4301 71.9763 GPRESSAVG: 25360 -57.9457 26.8516 32.2555 23.3802 -51.3921 -77.8443 -6.12118 -86.4103 69.5145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25360 CPU: 66.378, 0.00253439/step Wall: 66.378, 0.00253439/step, 0.000309759 hours remaining, 199.109375 MB of memory in use. ENERGY: 25360 325.0487 994.1430 1744.2161 50.2032 -264692.4142 31353.3302 77.6331 0.0000 11328.7355 -218819.1044 98.0737 -230147.8399 -218783.6122 98.3185 54.9354 92.6334 535887.4379 -13.4148 -13.2744 PRESSURE: 25400 -29.5095 99.5218 110.246 106.372 -112.456 128.317 29.5041 113.749 -19.0112 GPRESSURE: 25400 8.96363 52.8242 51.8635 157.657 -71.9551 160.74 26.5145 98.486 15.1883 PRESSAVG: 25400 -19.1162 80.4158 36.3525 103 -23.9071 -14.4677 -43.5457 -26.1414 63.8492 GPRESSAVG: 25400 -18.5129 77.3766 37.2364 108.363 -22.3103 -9.64595 -50.7368 -20.236 60.8079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25400 CPU: 66.4798, 0.00254488/step Wall: 66.4798, 0.00254488/step, 0.000282765 hours remaining, 199.109375 MB of memory in use. ENERGY: 25400 304.9488 991.4009 1752.0180 46.3642 -264513.8197 31198.6449 76.7243 0.0000 11333.0214 -218810.6972 98.1108 -230143.7186 -218773.1019 98.3326 -53.6590 -15.9344 536163.0638 6.9420 6.6616 PRESSURE: 25440 21.3549 86.8682 -6.18659 75.6823 -327.005 -156.356 2.36148 -137.995 -117.286 GPRESSURE: 25440 55.5871 89.0193 -6.79123 121.435 -267.644 -143.159 26.9218 -93.4123 -89.0065 PRESSAVG: 25440 54.0596 22.7857 74.8846 19.3835 -59.3625 -65.9707 37.4586 -67.8138 -8.51442 GPRESSAVG: 25440 52.5588 21.6489 73.0636 19.6229 -58.2811 -66.8553 41.9822 -66.7614 -7.62873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25440 CPU: 66.5815, 0.00254157/step Wall: 66.5815, 0.00254157/step, 0.000254157 hours remaining, 199.109375 MB of memory in use. ENERGY: 25440 310.1030 990.6989 1749.7587 54.6968 -264511.8769 31156.3815 73.7444 0.0000 11363.0070 -218813.4867 98.3704 -230176.4936 -218776.6028 98.1914 -140.9789 -100.3544 536182.6532 -4.6058 -4.4503 PRESSURE: 25480 -129.654 -4.71966 -94.8902 -70.1414 -5.90802 -94.0021 -91.9447 -48.9847 38.6475 GPRESSURE: 25480 -94.8582 12.9377 -59.5069 -149.311 58.459 -39.845 -93.435 -43.9305 57.3669 PRESSAVG: 25480 -5.10686 39.3109 -55.9401 -1.90353 -1.80269 -39.6179 -44.5017 -4.00561 5.95127 GPRESSAVG: 25480 -4.60243 34.2878 -49.4226 -3.55316 -2.40071 -44.9926 -45.6214 -7.07182 5.96015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25480 CPU: 66.6835, 0.00255119/step Wall: 66.6835, 0.00255119/step, 0.000226773 hours remaining, 199.109375 MB of memory in use. ENERGY: 25480 316.0321 991.6756 1740.8373 48.9329 -264672.8804 31289.8454 79.0443 0.0000 11396.1537 -218810.3590 98.6574 -230206.5127 -218776.0618 98.4058 -32.3047 6.9892 535918.0739 -0.3194 -0.3477 PRESSURE: 25520 -33.3248 75.6546 48.2376 18.515 -200.289 -53.5634 23.1026 -30.9523 79.3881 GPRESSURE: 25520 22.8508 81.0047 35.3314 40.1937 -182.078 -14.0667 44.3778 -24.7843 118.86 PRESSAVG: 25520 -20.886 27.5178 29.1332 -30.2233 -54.5715 -52.3991 23.6008 -18.5852 34.4867 GPRESSAVG: 25520 -18.8708 31.891 31.899 -29.1276 -56.8111 -48.0846 17.6582 -16.8396 34.3738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25520 CPU: 66.7856, 0.00255312/step Wall: 66.7856, 0.00255312/step, 0.000198576 hours remaining, 199.109375 MB of memory in use. ENERGY: 25520 304.7785 998.6006 1749.0990 48.4647 -264556.6951 31191.0333 82.5750 0.0000 11369.0649 -218813.0790 98.4229 -230182.1439 -218774.8588 98.2432 -51.4087 -13.4560 535839.4120 -13.6570 -13.7694 PRESSURE: 25560 -194.494 -1.84244 24.5368 40.3227 -28.9354 45.8274 9.4625 76.2506 2.17349 GPRESSURE: 25560 -177.499 21.4492 11.1832 -3.14412 31.6884 -80.3229 36.2623 138.76 50.9427 PRESSAVG: 25560 -101.089 34.6359 10.9325 12.1516 18.2013 -55.6704 -13.6654 -30.8266 110.028 GPRESSAVG: 25560 -104.337 31.3239 5.75954 14.8509 18.9965 -54.601 -8.64691 -34.1239 113.379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25560 CPU: 66.8872, 0.00253988/step Wall: 66.8872, 0.00253988/step, 0.000169325 hours remaining, 199.109375 MB of memory in use. ENERGY: 25560 311.7202 963.5904 1748.7937 45.0245 -264538.9835 31197.3278 84.7047 0.0000 11376.3157 -218811.5065 98.4856 -230187.8222 -218775.4579 98.3236 -73.7521 -31.6226 536078.1082 9.0468 9.3464 PRESSURE: 25600 -146.605 74.1472 20.9886 186.384 -111.634 -28.7945 5.00057 -17.1279 -57.5307 GPRESSURE: 25600 -79.1534 60.829 1.86378 189.309 -90.4993 -11.494 -2.79975 2.78926 -27.8136 PRESSAVG: 25600 -142.291 22.1707 27.911 115.79 2.63181 -98.3649 11.132 -78.2584 126.199 GPRESSAVG: 25600 -141.173 15.2813 30.9269 117.694 1.32083 -96.9233 9.61092 -79.4311 126.595 TIMING: 25600 CPU: 66.9893, 0.0025517/step Wall: 66.9893, 0.0025517/step, 0.000141761 hours remaining, 199.109375 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: 25600 315.2144 1004.0973 1747.7530 50.5630 -264552.2712 31188.5686 86.2880 0.0000 11380.1067 -218779.6802 98.5185 -230159.7870 -218746.1933 98.5805 -105.2564 -65.8221 536089.2368 -4.4868 -4.4191 PRESSURE: 25640 -123.642 -7.33918 -16.7451 74.5934 0.0389824 -25.248 -9.12574 -49.9329 -3.12581 GPRESSURE: 25640 -68.5298 12.5614 -49.9417 86.514 16.7127 13.2682 52.4791 -43.3538 36.9575 PRESSAVG: 25640 -99.1101 67.2114 20.4236 166.396 31.5458 -23.7599 15.491 -24.5919 47.8244 GPRESSAVG: 25640 -99.7966 78.0411 20.0444 157.857 34.2838 -27.2386 15.968 -23.4112 45.4265 TIMING: 25640 CPU: 67.0908, 0.00253782/step Wall: 67.0908, 0.00253782/step, 0.000112792 hours remaining, 199.109375 MB of memory in use. ENERGY: 25640 312.5667 990.8224 1740.5824 43.0931 -264639.0306 31275.6186 79.1546 0.0000 11420.3254 -218776.8674 98.8666 -230197.1928 -218737.7859 98.5769 -42.2431 -4.9532 535922.6272 -6.5800 -6.6954 PRESSURE: 25680 -96.1191 28.3017 44.7463 100.878 -8.43728 -45.2407 77.9784 -96.8356 -154.482 GPRESSURE: 25680 -55.2974 23.9826 -7.87659 130.435 5.27616 -12.4243 125.545 -97.8686 -92.669 PRESSAVG: 25680 -37.9126 -3.64566 14.0958 70.263 36.9619 17.0877 26.8109 -19.74 12.9798 GPRESSAVG: 25680 -34.294 -5.15168 10.602 74.1387 33.9206 21.8874 33.9675 -21.2883 12.9985 TIMING: 25680 CPU: 67.1921, 0.00253142/step Wall: 67.1921, 0.00253142/step, 8.43807e-05 hours remaining, 199.109375 MB of memory in use. ENERGY: 25680 318.8528 972.1460 1756.6171 46.6654 -264578.7969 31247.9505 77.3897 0.0000 11408.4168 -218750.7586 98.7635 -230159.1754 -218713.9126 98.7310 -86.3462 -47.5634 536121.9790 4.0097 4.2084 PRESSURE: 25720 248.36 18.356 -10.6839 102.062 -77.9308 7.76769 96.8102 -45.4425 -68.2753 GPRESSURE: 25720 262.495 21.8905 1.3273 84.8538 -11.2034 -12.8211 80.1402 -15.0877 -20.3047 PRESSAVG: 25720 41.918 -35.8227 5.57462 39.2795 14.9865 -31.1734 74.0955 -88.807 -7.17672 GPRESSAVG: 25720 39.0489 -34.306 2.1118 40.4357 19.6931 -34.7837 71.5916 -82.8331 -8.50387 TIMING: 25720 CPU: 67.2933, 0.00253023/step Wall: 67.2933, 0.00253023/step, 5.62274e-05 hours remaining, 199.109375 MB of memory in use. ENERGY: 25720 306.0687 999.5629 1755.7344 48.8193 -264742.6908 31411.3064 78.0291 0.0000 11382.8763 -218760.2936 98.5424 -230143.1699 -218723.4948 98.5765 34.0513 76.9957 535767.8215 16.5759 16.7460 PRESSURE: 25760 -63.8497 24.729 -50.6109 31.6846 -48.7706 1.2861 67.7634 -27.7532 -87.6014 GPRESSURE: 25760 -31.6389 8.20912 -57.414 51.2197 -17.023 -14.4 71.1924 -30.5066 -41.7932 PRESSAVG: 25760 129.821 47.2096 -17.8139 92.7814 -23.6096 -45.5003 101.128 -84.1105 -84.5442 GPRESSAVG: 25760 133.129 46.8214 -11.5864 91.3705 -28.9652 -48.534 97.3537 -85.9654 -82.6625 TIMING: 25760 CPU: 67.3948, 0.0025379/step Wall: 67.3948, 0.0025379/step, 2.81989e-05 hours remaining, 199.109375 MB of memory in use. ENERGY: 25760 298.3843 1024.9625 1740.8285 49.1112 -264418.1673 31139.3164 82.4176 0.0000 11358.0088 -218725.1379 98.3272 -230083.1467 -218691.4827 98.5206 -66.7405 -30.1517 536226.2243 7.2225 7.1672 PRESSURE: 25800 -74.9675 69.8723 -68.6731 1.78564 226.984 -63.488 64.1226 -80.143 203.53 GPRESSURE: 25800 -33.6519 60.8222 -53.2076 3.38013 277.972 -83.5242 43.0809 -84.1105 229.75 PRESSAVG: 25800 -33.8421 80.1688 -30.3198 48.7523 7.49142 -50.7124 98.7524 -72.0817 -19.6213 GPRESSAVG: 25800 -34.9291 83.0199 -32.5431 44.4805 8.4852 -46.7608 96.6994 -76.2668 -20.4229 TIMING: 25800 CPU: 67.4962, 0.00253484/step Wall: 67.4962, 0.00253484/step, 0 hours remaining, 199.109375 MB of memory in use. ENERGY: 25800 311.3752 987.8954 1754.8285 51.4052 -264728.3934 31480.3194 85.0980 0.0000 11382.5932 -218674.8785 98.5400 -230057.4717 -218638.3831 98.7541 118.5156 158.0232 535609.8100 -15.3240 -15.6223 TCL: Setting parameter langevintemp to 102 TCL: Setting parameter langevinpistontemp to 102 TCL: Running for 600 steps PRESSURE: 25800 -76.1993 70.4156 -70.43 2.32909 224.655 -63.0377 62.366 -79.6922 206.172 GPRESSURE: 25800 -33.5035 60.8343 -53.2146 3.39234 278.224 -83.5004 43.0743 -84.0862 229.695 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 25800 311.3752 987.8954 1754.8285 51.4052 -264728.3937 31480.3195 85.0980 0.0000 11382.2498 -218675.2220 98.5370 -230057.4719 -218640.6305 98.5370 118.2092 158.1384 535609.8100 118.2092 158.1384 PRESSURE: 25840 -318.586 117.083 54.1482 60.0102 -194.45 3.76518 148.788 10.0951 -125.855 GPRESSURE: 25840 -249.322 83.9956 37.448 17.0655 -147.662 16.3711 173.303 -6.97442 -128.704 PRESSAVG: 25840 -34.8557 69.6734 -19.8368 7.39059 47.3494 3.77158 93.2139 -4.14815 48.2628 GPRESSAVG: 25840 -35.8251 65.8699 -18.2081 7.71378 49.0196 -2.27503 93.1489 -2.47673 47.5651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25840 CPU: 67.6036, 0.00253921/step Wall: 67.6036, 0.00253921/step, 0.000394989 hours remaining, 199.109375 MB of memory in use. ENERGY: 25840 319.0903 1002.8703 1754.8616 51.9429 -264199.2458 30917.2236 80.6610 0.0000 11451.6646 -218620.9317 99.1379 -230072.5962 -218583.3167 99.2219 -212.9635 -175.2292 536455.6683 20.2522 20.2532 PRESSURE: 25880 -142.793 34.8768 -16.5617 28.5247 -70.5375 -43.1701 25.1464 -31.6848 -29.5604 GPRESSURE: 25880 -106.454 62.7485 30.3904 34.7127 -2.92891 -12.2679 -5.31404 -52.494 -2.96493 PRESSAVG: 25880 -85.2712 50.9983 22.224 13.094 12.5283 -47.7711 92.0523 -37.7947 63.9069 GPRESSAVG: 25880 -85.6879 54.6357 22.3916 12.9385 12.272 -45.4855 93.0376 -40.9511 64.327 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25880 CPU: 67.7049, 0.0025334/step Wall: 67.7049, 0.0025334/step, 0.000365936 hours remaining, 199.109375 MB of memory in use. ENERGY: 25880 317.0734 990.7645 1749.3815 48.0795 -264522.2833 31219.4395 78.7671 0.0000 11517.8035 -218600.9743 99.7105 -230118.7778 -218566.0650 99.3299 -80.9636 -37.4493 536171.6385 -2.9453 -3.0296 PRESSURE: 25920 -64.8578 31.2913 -77.9998 18.1872 -76.8564 -100.114 -78.2446 -90.8294 -59.5029 GPRESSURE: 25920 -30.3738 -23.5435 -38.9355 66.3294 -29.6287 -106.829 -110.403 -78.0674 -26.8256 PRESSAVG: 25920 -32.4616 92.6432 -29.4112 89.8683 -17.3127 -29.2491 -12.3811 -18.3245 29.0236 GPRESSAVG: 25920 -33.2469 89.2639 -36.2543 94.3826 -18.389 -29.6328 -8.93768 -18.5874 30.6135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25920 CPU: 67.8065, 0.00254034/step Wall: 67.8065, 0.00254034/step, 0.000338712 hours remaining, 199.109375 MB of memory in use. ENERGY: 25920 313.2205 1007.0179 1743.2082 45.3235 -264479.7146 31221.4882 76.6650 0.0000 11484.3916 -218588.3997 99.4213 -230072.7913 -218551.7168 99.3370 -67.0724 -28.9427 536223.9293 -6.9169 -7.0075 PRESSURE: 25960 -133.567 81.2458 -15.9446 99.3614 -162.477 -14.0788 -58.5053 -16.475 29.0659 GPRESSURE: 25960 -69.0933 82.6481 -46.5671 132.666 -102.632 -56.5173 -54.8373 38.4757 19.47 PRESSAVG: 25960 -29.5276 71.6859 5.0646 69.8321 -19.5266 -41.4306 -22.0824 -35.0568 58.9095 GPRESSAVG: 25960 -29.1736 72.6415 11.8202 67.6949 -16.1315 -42.5387 -24.0285 -30.7825 55.9738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25960 CPU: 67.908, 0.00253554/step Wall: 67.908, 0.00253554/step, 0.0003099 hours remaining, 199.109375 MB of memory in use. ENERGY: 25960 313.4031 992.6169 1743.7409 51.2543 -264381.2719 31184.4552 78.1946 0.0000 11461.4460 -218556.1608 99.2226 -230017.6068 -218519.5646 99.5112 -88.9927 -50.7517 536543.6507 3.2851 3.5562 PRESSURE: 26000 -141.355 52.7906 0.318064 90.5322 0.467497 43.4744 -67.9812 18.3608 79.7058 GPRESSURE: 26000 -135.992 15.8641 3.05488 141.503 23.6672 42.8853 -34.3618 41.3304 163.641 PRESSAVG: 26000 -88.1687 27.441 12.8359 53.7738 -0.95406 4.08541 -51.7141 -14.0611 63.693 GPRESSAVG: 26000 -90.247 23.18 10.9941 56.1144 -2.62459 13.9387 -46.5806 -23.2383 66.9835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26000 CPU: 68.011, 0.00257596/step Wall: 68.011, 0.00257596/step, 0.000286218 hours remaining, 199.109375 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: 26000 314.5948 1011.5504 1751.1593 44.2366 -264610.8407 31334.6533 75.7727 0.0000 11539.6246 -218539.2489 99.8994 -230078.8736 -218503.6949 99.4588 -20.3940 17.1054 536155.5837 -8.4766 -8.6294 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 -48.8844 22.4113 43.4128 63.0743 -44.3934 -53.494 2.08348 -63.5034 48.7588 GPRESSURE: 26040 23.9423 80.9335 65.4813 -7.54097 -10.0348 -88.4749 -32.7521 -11.8991 61.3078 PRESSAVG: 26040 -95.129 54.5474 45.8739 91.6598 20.5931 -39.3414 -9.94356 -56.7449 67.644 GPRESSAVG: 26040 -95.1142 57.2211 46.5629 88.8738 22.2652 -42.9112 -20.2915 -54.4606 65.8757 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26040 CPU: 68.1795, 0.00421193/step Wall: 68.1795, 0.00421193/step, 0.000421193 hours remaining, 200.425781 MB of memory in use. ENERGY: 26040 320.7318 995.4209 1746.3663 41.3759 -264526.2966 31279.7135 78.7142 0.0000 11534.0538 -218529.9202 99.8512 -230063.9740 -218494.5385 99.6536 -14.8397 25.0718 535980.1593 -2.2973 -2.3244 PRESSURE: 26080 32.7001 -39.3079 40.8379 24.1679 26.6297 11.8935 -0.525694 34.2802 104.3 GPRESSURE: 26080 70.0038 -51.1581 0.000909858 50.4289 90.7752 -29.3287 43.6373 41.2129 119.424 PRESSAVG: 26080 -141.158 -4.64925 19.4685 51.2447 53.3006 11.8519 -13.4862 14.0536 30.1001 GPRESSAVG: 26080 -138.386 -5.25155 16.9557 50.2352 49.8289 6.39821 -10.2071 18.8984 31.1555 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26080 CPU: 68.2805, 0.00252646/step Wall: 68.2805, 0.00252646/step, 0.000224574 hours remaining, 200.425781 MB of memory in use. ENERGY: 26080 322.0907 982.8577 1754.4801 49.8287 -264573.9903 31328.3088 80.2857 0.0000 11542.3126 -218513.8259 99.9227 -230056.1384 -218478.7331 99.7224 54.5433 93.4010 536046.4835 -19.2526 -19.1339 PRESSURE: 26120 -144.114 -18.7521 -64.7966 4.13991 -103.114 -176.81 -77.2088 -135.398 -57.2055 GPRESSURE: 26120 -106.693 42.3554 -64.9117 47.1565 -53.2469 -130.455 -72.9716 -189.045 -28.357 PRESSAVG: 26120 34.1306 40.9722 2.6233 87.0253 -111.457 -130.225 -26.7431 -95.1308 97.7559 GPRESSAVG: 26120 32.9703 42.5654 4.73109 85.2064 -109.905 -130.49 -24.9799 -89.8164 96.9298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26120 CPU: 68.3819, 0.00253311/step Wall: 68.3819, 0.00253311/step, 0.00019702 hours remaining, 200.425781 MB of memory in use. ENERGY: 26120 310.6622 996.6630 1749.6943 49.6647 -264382.8478 31110.5132 82.4430 0.0000 11581.8083 -218501.3990 100.2646 -230083.2073 -218465.4650 99.6516 -101.4780 -62.7657 536363.9865 6.8097 6.6650 PRESSURE: 26160 -130.287 122.655 38.6435 106.127 79.1848 -143.52 36.6367 -69.3015 -0.521482 GPRESSURE: 26160 -59.0541 135.794 2.83528 116.58 75.7577 -88.328 63.2149 -69.4308 45.2539 PRESSAVG: 26160 -38.9791 12.1397 43.5981 16.5578 4.51212 -68.4156 37.1108 -9.04508 19.7579 GPRESSAVG: 26160 -38.3128 6.03315 39.5099 25.8929 5.40189 -65.2902 39.6023 -14.6653 18.7621 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26160 CPU: 68.4828, 0.0025247/step Wall: 68.4828, 0.0025247/step, 0.000168313 hours remaining, 200.425781 MB of memory in use. ENERGY: 26160 314.0646 971.0759 1749.5434 52.0392 -264403.7473 31244.1593 79.6286 0.0000 11520.9612 -218472.2750 99.7378 -229993.2362 -218437.3434 99.8590 -17.2080 20.6525 536496.7206 -4.9030 -4.7163 PRESSURE: 26200 -2.04784 -31.6526 141.477 -95.3497 67.1366 -119.876 205.244 -74.0431 -45.5295 GPRESSURE: 26200 48.2041 -17.3421 118.54 -82.3518 73.4407 -127.18 248.515 -93.1405 14.2069 PRESSAVG: 26200 -37.6997 14.9489 26.8052 -27.2371 40.9532 -69.3773 58.0829 -3.54571 3.08063 GPRESSAVG: 26200 -39.5553 21.1278 31.862 -35.2465 39.147 -65.3136 48.7516 -4.76674 6.46539 TIMING: 26200 CPU: 68.5843, 0.00253675/step Wall: 68.5843, 0.00253676/step, 0.000140931 hours remaining, 200.425781 MB of memory in use. ENERGY: 26200 302.1157 996.3513 1750.7374 44.9293 -264392.4079 31214.2747 73.7439 0.0000 11552.8900 -218457.3658 100.0143 -230010.2558 -218420.2714 99.8544 6.5198 45.2839 536398.9113 2.1114 2.0190 PRESSURE: 26240 -234.938 70.5596 53.8997 67.9188 87.8045 -5.20048 155.174 6.31274 64.3986 GPRESSURE: 26240 -209.172 43.9774 89.551 99.8698 144.735 -16.9528 120.624 -28.6544 95.2518 PRESSAVG: 26240 -80.5082 66.8415 -31.6994 33.1173 80.021 -23.5083 58.1777 2.47848 59.3108 GPRESSAVG: 26240 -82.4653 72.3699 -28.6308 34.4589 83.4372 -30.1931 57.6767 2.70032 58.4241 TIMING: 26240 CPU: 68.6857, 0.0025336/step Wall: 68.6857, 0.0025336/step, 0.000112604 hours remaining, 200.425781 MB of memory in use. ENERGY: 26240 312.2829 992.9369 1758.2505 48.6666 -264518.0099 31272.5694 78.1479 0.0000 11615.6564 -218439.4993 100.5576 -230055.1557 -218403.1263 100.2541 -27.5782 10.2717 536488.8077 19.6079 19.7987 PRESSURE: 26280 -108.61 50.1798 -35.4544 103.606 98.5651 -103.64 70.9247 -123.792 -26.701 GPRESSURE: 26280 -68.0067 81.1658 -17.3115 112.722 117.742 -114.22 55.3973 -148.984 26.6291 PRESSAVG: 26280 -161.302 29.5302 45.186 47.9812 117.743 -74.6339 145.478 -80.9111 87.4193 GPRESSAVG: 26280 -157.149 27.5958 39.6719 51.2216 114.238 -72.6203 148.516 -84.7475 86.9016 TIMING: 26280 CPU: 68.787, 0.00253247/step Wall: 68.787, 0.00253247/step, 8.44158e-05 hours remaining, 200.425781 MB of memory in use. ENERGY: 26280 313.9909 1004.6945 1751.7772 49.0305 -264398.2579 31247.7079 74.3198 0.0000 11540.4606 -218416.2765 99.9067 -229956.7372 -218379.6193 100.0285 -12.2485 25.4547 535854.4234 14.6204 14.6635 PRESSURE: 26320 94.432 41.9487 76.2445 97.3479 61.5901 33.4078 155.823 -7.59217 -34.9932 GPRESSURE: 26320 119.78 15.4887 21.7938 129.688 115.414 2.18158 185.972 9.75509 6.16878 PRESSAVG: 26320 -85.0453 5.08264 -39.5926 72.959 60.4163 -31.8527 57.1838 -65.1785 10.9363 GPRESSAVG: 26320 -84.9842 5.82872 -34.1413 71.4454 61.3852 -34.684 56.1072 -55.8412 9.74156 TIMING: 26320 CPU: 68.8889, 0.00254761/step Wall: 68.8889, 0.00254761/step, 5.66136e-05 hours remaining, 200.425781 MB of memory in use. ENERGY: 26320 305.6717 990.2796 1753.0423 47.9584 -264487.6976 31338.0490 76.4105 0.0000 11563.0915 -218413.1945 100.1026 -229976.2860 -218377.3476 100.1728 40.3429 80.4543 535651.1531 -4.5643 -4.6191 PRESSURE: 26360 19.9143 59.8756 -21.2872 58.001 32.0508 -41.9852 21.5256 -104.441 80.1152 GPRESSURE: 26360 72.389 76.2873 -18.6882 23.885 55.8916 -15.6727 43.1987 -88.4322 120.926 PRESSAVG: 26360 -3.46641 65.54 67.8539 92.7125 -41.4452 -30.9179 127.302 -79.6491 88.1303 GPRESSAVG: 26360 -4.63314 58.9758 58.1755 94.2883 -40.2011 -37.6069 135.387 -78.2478 87.8357 TIMING: 26360 CPU: 68.9903, 0.00253705/step Wall: 68.9903, 0.00253705/step, 2.81894e-05 hours remaining, 200.425781 MB of memory in use. ENERGY: 26360 307.0411 1004.9117 1740.7116 42.7583 -264561.1428 31333.2460 80.9582 0.0000 11630.4102 -218421.1057 100.6854 -230051.5159 -218383.2580 100.0100 44.0267 83.0688 535576.6842 14.4062 14.3338 PRESSURE: 26400 -64.1318 193.993 94.5656 192.848 -142.127 -137.4 89.4406 -192.351 -117.724 GPRESSURE: 26400 -32.1931 224.083 73.8628 169.238 -93.9803 -68.8985 136.554 -269.312 -78.5006 PRESSAVG: 26400 -4.91339 90.6702 34.2606 89.3044 56.8925 -21.6919 60.4822 -81.184 -65.3342 GPRESSAVG: 26400 -5.2497 93.5968 36.2004 89.9793 57.4013 -10.8043 62.0812 -86.0458 -65.8698 TIMING: 26400 CPU: 69.0916, 0.00253238/step Wall: 69.0916, 0.00253238/step, 0 hours remaining, 200.425781 MB of memory 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 304.2516 997.4722 1738.9659 51.5539 -264374.5471 31201.0572 82.6831 0.0000 11580.3337 -218418.2293 100.2518 -229998.5631 -218380.6957 100.2449 -107.9942 -68.2246 536275.2674 -4.4517 -4.5727 TCL: Setting parameter langevintemp to 103 TCL: Setting parameter langevinpistontemp to 103 TCL: Running for 600 steps PRESSURE: 26400 -66.3418 195.24 93.3396 194.096 -142.227 -137.452 88.2146 -192.403 -116.943 GPRESSURE: 26400 -32.1518 224.374 73.7921 169.529 -94.0455 -69.0823 136.484 -269.496 -78.5712 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 304.2516 997.4722 1738.9659 51.5539 -264374.5468 31201.0572 82.6831 0.0000 11579.9863 -218418.5765 100.2488 -229998.5628 -218381.2843 100.2488 -108.5040 -68.2562 536275.2674 -108.5040 -68.2562 PRESSURE: 26440 -17.3843 81.4692 130.865 54.6814 -40.2248 28.9901 89.4919 22.8473 -154.975 GPRESSURE: 26440 52.8742 115.244 126.717 0.845708 -16.7339 51.2792 143.67 -10.4811 -131.966 PRESSAVG: 26440 -27.6729 99.9121 1.29572 89.0487 16.0711 -47.7519 -31.0312 -86.4818 -9.68967 GPRESSAVG: 26440 -25.7663 100.37 -0.250339 88.4795 16.987 -46.6927 -36.6844 -94.1171 -13.1191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26440 CPU: 69.1992, 0.00254708/step Wall: 69.1992, 0.00254708/step, 0.000396212 hours remaining, 200.425781 MB of memory in use. ENERGY: 26440 314.7501 1009.9095 1772.7730 47.8669 -264416.1644 31199.1563 78.0384 0.0000 11581.0917 -218412.5785 100.2584 -229993.6702 -218377.3596 100.0548 -70.8614 -31.9420 536275.6341 -7.0972 -7.2995 PRESSURE: 26480 -142.744 73.1648 3.35288 43.2426 48.8668 -105.636 -37.2839 -69.38 -125.181 GPRESSURE: 26480 -139.939 77.0739 -3.66318 -0.479613 88.4516 -131.206 -34.2064 -65.7388 -48.8562 PRESSAVG: 26480 45.5536 130.789 63.5144 104.849 -87.0433 -91.597 23.1131 -75.5358 13.8131 GPRESSAVG: 26480 44.0662 130.594 72.5827 101.805 -90.8252 -90.3632 23.3681 -73.6602 18.6473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26480 CPU: 69.3012, 0.00254963/step Wall: 69.3012, 0.00254963/step, 0.000368279 hours remaining, 200.425781 MB of memory in use. ENERGY: 26480 312.2123 1012.8874 1754.8995 45.3794 -264351.1727 31139.3817 78.1590 0.0000 11614.5029 -218393.7505 100.5476 -230008.2534 -218357.2226 100.3159 -73.0191 -33.4477 536575.1424 -9.2255 -9.3705 PRESSURE: 26520 -95.4454 43.5909 67.0327 38.683 -83.7213 88.8277 10.3165 129.139 -41.8785 GPRESSURE: 26520 -40.7945 44.5879 61.7631 74.6402 -76.1758 83.3804 20.3072 114.619 18.6897 PRESSAVG: 26520 -65.3547 50.1545 61.6835 29.5142 99.1062 -3.39937 9.4514 42.3076 -36.4771 GPRESSAVG: 26520 -67.1226 50.1308 55.513 25.6857 101.496 -0.517772 8.09923 41.2136 -35.7102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26520 CPU: 69.4031, 0.00254676/step Wall: 69.4031, 0.00254676/step, 0.000339567 hours remaining, 200.425781 MB of memory in use. ENERGY: 26520 314.0549 986.9604 1755.6384 46.7248 -264395.0120 31198.9949 78.6469 0.0000 11637.2006 -218376.7912 100.7441 -230013.9918 -218339.9624 100.6249 -73.6817 -32.7602 536453.0546 -0.9085 -0.4457 PRESSURE: 26560 52.7584 34.9728 -9.50275 40.4012 136.024 -73.8324 -40.0333 -65.184 110.092 GPRESSURE: 26560 87.2753 39.6827 -46.0969 69.408 159.388 -116.412 -54.7264 -80.7747 174.747 PRESSAVG: 26560 -43.8497 73.9301 -7.07408 74.8852 -3.33985 -14.9247 -47.9352 9.1517 23.3778 GPRESSAVG: 26560 -44.4641 71.7533 -3.68063 77.2239 -3.80509 -27.1272 -49.7074 17.8409 24.0823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26560 CPU: 69.5046, 0.00253819/step Wall: 69.5046, 0.00253819/step, 0.000310224 hours remaining, 200.425781 MB of memory in use. ENERGY: 26560 314.1408 1001.5519 1741.2925 48.0730 -264456.1382 31336.3010 78.2214 0.0000 11553.5426 -218383.0151 100.0199 -229936.5577 -218347.4085 100.2901 99.6249 140.4700 535903.1828 -7.9373 -8.0623 PRESSURE: 26600 -56.1464 37.2056 -4.41227 58.4136 63.4437 -85.5014 0.838435 -88.863 111.859 GPRESSURE: 26600 -13.2014 79.7999 -34.2258 26.3081 103.959 -65.0561 -13.2229 -74.8272 146.26 PRESSAVG: 26600 -54.1066 1.25445 -28.3498 12.1948 -1.35443 8.97634 -43.1367 8.81952 38.0466 GPRESSAVG: 26600 -53.7227 8.40512 -28.9711 11.7047 -1.43913 12.1742 -39.3138 3.12521 37.3617 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26600 CPU: 69.6059, 0.00253241/step Wall: 69.6059, 0.00253241/step, 0.000281379 hours remaining, 200.425781 MB of memory in use. ENERGY: 26600 312.1150 990.3079 1751.6053 46.3053 -264369.0937 31249.2318 80.6977 0.0000 11551.1241 -218387.7066 99.9990 -229938.8308 -218354.9657 100.4941 39.7188 79.0059 535639.1692 -5.8048 -5.9334 PRESSURE: 26640 -131.727 -19.0251 -67.4466 23.0304 -128.915 -6.82867 -59.0499 32.7771 48.0355 GPRESSURE: 26640 -64.4992 -23.0422 -50.5218 1.35006 -120.414 -10.1775 -104.626 74.1863 80.2839 PRESSAVG: 26640 -86.179 10.1531 -33.2487 45.4974 32.153 -55.2634 -20.6838 -40.8936 99.8724 GPRESSAVG: 26640 -85.4871 5.76908 -35.0655 48.3094 32.7523 -54.1414 -22.4275 -36.2915 98.4927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26640 CPU: 69.7074, 0.00253674/step Wall: 69.7074, 0.00253674/step, 0.000253674 hours remaining, 200.425781 MB of memory in use. ENERGY: 26640 317.2332 1000.1129 1753.0467 46.3707 -264415.5680 31180.9866 77.2276 0.0000 11646.9860 -218393.6044 100.8289 -230040.5904 -218357.9765 100.2121 -70.8689 -34.8763 535889.9602 15.2821 15.2526 PRESSURE: 26680 -110.992 36.1798 60.4288 116.221 84.3087 -117.914 67.7487 -21.0257 7.77279 GPRESSURE: 26680 -62.9677 72.1296 95.148 110.218 109.943 -166.693 110.59 -23.4761 53.0683 PRESSAVG: 26680 -94.2325 9.779 2.15571 73.5893 20.9335 -76.8159 10.8615 -4.80563 46.7181 GPRESSAVG: 26680 -94.1192 13.3757 3.01879 70.8325 19.2487 -73.391 14.2378 -9.91829 47.8943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26680 CPU: 69.8089, 0.00253669/step Wall: 69.8089, 0.00253669/step, 0.000225484 hours remaining, 200.425781 MB of memory in use. ENERGY: 26680 314.6553 986.8232 1745.0184 47.9447 -264256.4356 31191.1068 77.5446 0.0000 11482.6530 -218410.6895 99.4062 -229893.3426 -218375.5448 100.4012 -6.3036 33.3478 535848.4199 -8.8603 -8.9921 PRESSURE: 26720 24.7267 -31.2766 32.0073 29.2206 -45.2006 -147.591 50.0262 -58.7444 100.829 GPRESSURE: 26720 71.8976 -34.2316 38.6102 15.8052 -6.14966 -124.368 74.6143 -43.1128 132.004 PRESSAVG: 26720 -147.266 -34.5554 29.5355 36.385 99.5284 -98.5457 34.713 -0.978964 70.3402 GPRESSAVG: 26720 -145.148 -42.2744 31.842 38.4547 99.6604 -97.609 33.0155 1.59185 68.1453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26720 CPU: 69.9105, 0.00254073/step Wall: 69.9105, 0.00254073/step, 0.000197612 hours remaining, 200.425781 MB of memory in use. ENERGY: 26720 315.5958 989.9022 1762.4249 48.0895 -264573.4552 31389.3522 83.4051 0.0000 11557.7484 -218426.9372 100.0563 -229984.6855 -218389.8551 100.2902 26.7851 65.9174 535441.5031 7.5343 7.5525 PRESSURE: 26760 150.027 4.72917 -12.3735 44.0703 14.6705 -75.8612 24.7405 -31.2427 127.376 GPRESSURE: 26760 156.402 8.58973 19.7748 48.0549 83.7439 -59.7369 43.2072 13.632 169.978 PRESSAVG: 26760 32.3459 -10.1889 22.2362 38.9562 -95.0241 -116.882 53.5411 -53.5231 81.465 GPRESSAVG: 26760 31.3562 -7.18241 17.4416 39.302 -96.4663 -117.062 57.785 -49.479 84.1176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26760 CPU: 70.0118, 0.00253171/step Wall: 70.0118, 0.00253171/step, 0.000168781 hours remaining, 200.425781 MB of memory in use. ENERGY: 26760 288.2932 997.1415 1757.3865 50.8085 -264529.7716 31349.3679 80.0072 0.0000 11604.9909 -218401.7760 100.4653 -230006.7669 -218364.5110 100.5116 97.3578 136.7078 535821.1564 6.2622 6.3358 PRESSURE: 26800 -87.6767 32.0356 -116.431 52.5907 -64.6991 -200.986 -60.9588 -171.788 -162.836 GPRESSURE: 26800 -87.7287 44.1463 -105.108 79.999 2.98458 -266.177 -86.2937 -92.5927 -118.499 PRESSAVG: 26800 -29.4288 24.148 -24.706 56.1596 1.82464 -64.1647 24.7543 -28.0744 8.09401 GPRESSAVG: 26800 -29.9128 19.0846 -20.471 61.01 3.3878 -67.378 20.1766 -26.6376 6.6054 TIMING: 26800 CPU: 70.1135, 0.00254264/step Wall: 70.1135, 0.00254264/step, 0.000141258 hours remaining, 200.425781 MB of memory 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 331.9718 994.5806 1744.3429 53.3850 -264397.0962 31222.2041 72.5006 0.0000 11607.6409 -218370.4703 100.4882 -229978.1112 -218334.9283 100.2722 -105.0706 -67.7478 536384.5721 -6.5034 -6.6399 PRESSURE: 26840 -70.5654 16.4832 13.6714 25.6586 69.6522 -122.202 40.3225 -63.2721 11.202 GPRESSURE: 26840 -13.6933 18.4045 -1.49259 52.5437 107.048 -91.8106 53.0378 -98.7637 33.0392 PRESSAVG: 26840 -29.9443 28.8454 -48.2997 37.2426 -4.34874 -121.009 -8.34965 -80.557 58.1185 GPRESSAVG: 26840 -31.0052 30.3446 -48.2118 38.0706 -3.316 -121.459 -7.58326 -80.2511 58.7452 TIMING: 26840 CPU: 70.215, 0.0025393/step Wall: 70.215, 0.0025393/step, 0.000112858 hours remaining, 200.425781 MB of memory in use. ENERGY: 26840 324.9349 1011.5768 1743.8221 53.2822 -264484.1676 31289.0352 73.4336 0.0000 11633.1000 -218354.9827 100.7086 -229988.0827 -218318.9172 100.4143 3.4296 42.1314 536071.0747 7.9418 8.1413 PRESSURE: 26880 -37.7317 -21.6414 -34.3121 -6.40759 -35.3611 -104.242 -12.7766 -63.877 -66.6438 GPRESSURE: 26880 -31.3337 -62.5482 -1.46582 35.551 -6.67985 -125.824 -23.0072 -77.7111 17.1831 PRESSAVG: 26880 -75.6242 -13.5799 -46.8381 -4.49227 0.814664 -100.341 -21.3493 -47.1039 62.433 GPRESSAVG: 26880 -73.175 -10.6116 -49.0719 -9.68421 0.691075 -95.4733 -25.4849 -53.6683 60.4505 TIMING: 26880 CPU: 70.3166, 0.00253994/step Wall: 70.3166, 0.00253994/step, 8.46646e-05 hours remaining, 200.425781 MB of memory in use. ENERGY: 26880 315.3460 977.6194 1744.8388 50.6248 -264382.4677 31225.4581 76.3026 0.0000 11671.9240 -218320.3541 101.0447 -229992.2781 -218285.0931 100.4182 -46.5789 -6.9435 536334.3382 -4.1255 -4.0111 PRESSURE: 26920 -77.4623 -2.27993 9.0652 31.9192 -53.4709 -21.8933 -11.2915 -44.3644 112.781 GPRESSURE: 26920 -52.1598 39.9492 72.3628 52.8588 -17.9908 -109.516 -76.4116 19.0659 165.566 PRESSAVG: 26920 -67.6441 4.26312 0.252232 31.7809 35.4543 -20.5749 3.08229 -13.7097 -2.59858 GPRESSAVG: 26920 -68.29 7.468 0.976356 30.6884 36.7399 -21.8682 5.67311 -11.4063 -3.40968 TIMING: 26920 CPU: 70.4186, 0.00255024/step Wall: 70.4186, 0.00255024/step, 5.6672e-05 hours remaining, 200.425781 MB of memory in use. ENERGY: 26920 325.8376 988.9910 1766.2852 47.9363 -264483.6647 31281.6131 76.6505 0.0000 11665.4286 -218330.9224 100.9885 -229996.3510 -218294.5322 100.7506 -6.0509 31.8050 536260.1588 -11.5961 -11.6533 PRESSURE: 26960 -77.2485 65.839 -8.65603 105.535 28.534 -14.1995 -20.102 -50.4581 -41.2773 GPRESSURE: 26960 -41.1299 64.3372 45.7601 86.5437 56.8709 -7.84844 0.0372261 -21.3248 13.0994 PRESSAVG: 26960 13.7713 -15.0007 34.247 30.4037 17.4002 -26.4071 12.2899 -59.4995 16.3286 GPRESSAVG: 26960 12.7421 -17.2004 38.8799 25.4177 16.0065 -27.8568 8.57269 -54.882 18.769 TIMING: 26960 CPU: 70.5202, 0.00253929/step Wall: 70.5202, 0.00253929/step, 2.82144e-05 hours remaining, 200.425781 MB of memory in use. ENERGY: 26960 316.0768 1004.2304 1745.8841 46.9514 -264370.1758 31194.9014 80.6293 0.0000 11629.0761 -218352.4262 100.6738 -229981.5024 -218315.1883 100.6923 -29.9973 9.6135 536425.0109 15.8334 15.8392 PRESSURE: 27000 -228.424 90.1274 49.1214 118.113 -56.0401 -16.6504 64.3523 -36.7517 -106.826 GPRESSURE: 27000 -148.139 102.484 11.9223 153.946 -47.649 -6.20856 40.7599 -23.3543 -85.3266 PRESSAVG: 27000 -100.475 106.128 1.81904 130.412 24.951 -45.817 7.14045 -73.3932 35.9904 GPRESSAVG: 27000 -100.699 104.423 -3.65547 138.725 24.6026 -49.3207 8.35467 -71.2823 36.2549 TIMING: 27000 CPU: 70.6231, 0.00257191/step Wall: 70.6231, 0.00257191/step, 0 hours remaining, 200.425781 MB of memory in use. ENERGY: 27000 324.6663 992.7935 1744.4125 41.6506 -264205.4853 31073.8220 85.6705 0.0000 11609.7086 -218332.7613 100.5061 -229942.4699 -218295.6982 100.8625 -130.4301 -93.7050 536512.8691 -13.1778 -13.2804 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 -228.608 90.517 49.0975 118.502 -58.8005 -16.7742 64.3284 -36.8754 -108.52 GPRESSURE: 27000 -148.344 102.634 11.8722 154.095 -47.3847 -6.32754 40.7097 -23.4733 -85.2353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 27000 324.6663 992.7935 1744.4125 41.6506 -264205.4863 31073.8222 85.6705 0.0000 11609.3560 -218333.1147 100.5031 -229942.4708 -218296.8762 100.5031 -131.9764 -93.6546 536512.8691 -131.9764 -93.6546 PRESSURE: 27040 -253.332 35.5357 8.78333 41.7989 -174.895 30.4552 35.9195 16.6726 58.1903 GPRESSURE: 27040 -189.843 11.5759 -2.0106 74.3565 -149.436 39.2658 15.3094 45.0157 84.5284 PRESSAVG: 27040 -99.0592 11.6351 34.6137 29.2439 60.1497 1.43539 56.7721 -8.81072 73.533 GPRESSAVG: 27040 -98.3057 15.0538 34.1558 25.6035 63.4712 4.60737 58.5606 -12.1898 70.4869 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27040 CPU: 70.7481, 0.00253228/step Wall: 70.7481, 0.00253228/step, 0.00039391 hours remaining, 200.425781 MB of memory in use. ENERGY: 27040 318.4724 1003.6776 1761.1401 46.9755 -264223.6618 31057.4481 81.2749 0.0000 11653.6941 -218300.9791 100.8869 -229954.6732 -218263.3814 100.9212 -123.3455 -84.9170 536009.2797 11.5412 11.8841 PRESSURE: 27080 -215.695 10.3821 13.8563 3.48997 -4.18948 -78.6347 63.2838 -87.8891 -61.2874 GPRESSURE: 27080 -191.274 67.3609 52.839 -20.3092 37.2329 -99.7564 -11.6604 -95.7022 -28.3967 PRESSAVG: 27080 -139.653 65.3921 32.5703 65.1093 29.0757 -35.6075 72.4677 -48.7534 59.0753 GPRESSAVG: 27080 -139.12 58.0658 30.9611 69.0547 28.3588 -32.3647 71.783 -56.6053 59.7131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27080 CPU: 70.8498, 0.00254231/step Wall: 70.8498, 0.00254232/step, 0.000367223 hours remaining, 200.425781 MB of memory in use. ENERGY: 27080 336.0454 1010.7694 1765.4682 49.3012 -264270.8400 31091.2538 81.8840 0.0000 11640.4902 -218295.6279 100.7726 -229936.1180 -218260.8967 101.0433 -93.7240 -60.8126 535823.9670 -17.1673 -17.0160 PRESSURE: 27120 -170.436 -54.6443 -6.32713 -69.3995 -73.3823 -112.311 -8.82141 -71.6579 61.9242 GPRESSURE: 27120 -110.061 -41.3679 27.3991 -106.814 -71.0893 -120.475 -16.7993 -74.245 126.315 PRESSAVG: 27120 -147.046 48.2211 37.0141 33.7841 108.202 -63.8998 59.5552 -50.9012 -4.73084 GPRESSAVG: 27120 -147.764 53.3505 35.5293 32.9577 106.833 -68.5892 63.528 -47.7216 -2.0947 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27120 CPU: 70.9512, 0.0025363/step Wall: 70.9512, 0.0025363/step, 0.000338174 hours remaining, 200.429688 MB of memory in use. ENERGY: 27120 316.6565 1012.8801 1749.2564 42.0731 -264238.3888 31114.3289 80.5725 0.0000 11656.8277 -218265.7936 100.9141 -229922.6212 -218229.4379 100.9704 -60.6313 -18.2784 535600.9950 -14.5249 -14.3420 PRESSURE: 27160 58.0395 -1.27919 106.175 -12.1925 109.131 -146.355 63.0298 -104.898 147.167 GPRESSURE: 27160 93.5078 -44.0099 95.184 6.94812 138.61 -170.47 76.4787 -75.5119 208.042 PRESSAVG: 27160 -84.327 13.4788 47.009 2.35984 22.4967 -110.639 28.7014 -63.7431 103.792 GPRESSAVG: 27160 -86.1644 10.1564 48.9501 -0.503588 22.7046 -111.867 26.4691 -61.2693 105.838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27160 CPU: 71.0532, 0.00254866/step Wall: 71.0532, 0.00254866/step, 0.000311503 hours remaining, 200.429688 MB of memory in use. ENERGY: 27160 312.7231 1004.3613 1755.1602 51.2020 -264497.0709 31330.6012 83.7133 0.0000 11725.7203 -218233.5897 101.5105 -229959.3099 -218196.4206 101.2454 104.7792 146.7199 535179.1854 13.9874 14.1260 PRESSURE: 27200 -134.467 90.146 59.7536 59.4706 6.37018 -148.29 -19.0906 -120.105 131.425 GPRESSURE: 27200 -63.2042 111.019 100.781 50.0347 25.0951 -179.998 -71.2387 -59.0277 169.033 PRESSAVG: 27200 -75.0858 55.6961 -12.4787 33.6342 -61.2379 -77.392 -78.4696 -39.2431 80.9121 GPRESSAVG: 27200 -72.239 57.8762 -10.0667 36.8391 -62.9351 -75.7093 -72.924 -44.6535 79.895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27200 CPU: 71.1548, 0.00253998/step Wall: 71.1548, 0.00253998/step, 0.00028222 hours remaining, 200.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27200 312.0994 1013.2280 1749.6983 49.8234 -264321.0852 31221.5368 81.5869 0.0000 11687.6407 -218205.4717 101.1808 -229893.1124 -218169.8025 101.3865 1.1097 43.6413 536139.7660 -18.4705 -18.4264 PRESSURE: 27240 64.5937 26.3174 9.13265 26.033 -31.0491 21.6415 -22.3547 44.6392 -122.214 GPRESSURE: 27240 89.6693 45.0691 5.43754 11.3783 -24.8945 2.24475 -39.4275 81.6486 -31.1159 PRESSAVG: 27240 -28.3755 111.741 80.4529 94.9539 -31.8313 -103.9 26.414 -80.1704 90.7263 GPRESSAVG: 27240 -29.5339 108.082 81.9921 91.4329 -29.2543 -109.158 22.4099 -71.5049 89.7433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27240 CPU: 71.2566, 0.00254689/step Wall: 71.2566, 0.00254689/step, 0.000254689 hours remaining, 200.429688 MB of memory in use. ENERGY: 27240 316.5035 999.2836 1765.4646 52.1520 -264410.0024 31239.2441 73.9920 0.0000 11766.6409 -218196.7217 101.8647 -229963.3626 -218160.0440 101.4888 -29.5564 11.2196 536247.1833 10.1732 10.3184 PRESSURE: 27280 -69.9239 21.3923 -15.845 23.0175 -169.982 -92.9663 2.61908 -73.5502 -63.1539 GPRESSURE: 27280 11.9993 16.507 0.994653 -43.4005 -132.281 -125.965 25.8374 -18.4015 -66.2854 PRESSAVG: 27280 96.9047 50.8329 -18.4311 51.2315 -4.98603 -32.2471 -27.4478 -10.838 -47.5014 GPRESSAVG: 27280 98.0688 55.3529 -20.7372 51.4043 -6.27486 -34.1649 -28.8472 -10.8857 -47.3083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27280 CPU: 71.3585, 0.00254678/step Wall: 71.3585, 0.00254678/step, 0.00022638 hours remaining, 200.429688 MB of memory in use. ENERGY: 27280 317.3140 999.7322 1744.7663 48.2845 -264131.9900 31067.4467 70.0235 0.0000 11707.6884 -218176.7345 101.3544 -229884.4229 -218140.6400 101.3389 -101.0199 -62.1889 536427.0671 14.8057 14.8286 PRESSURE: 27320 -263.878 92.8509 -80.0011 71.1066 -244.802 -91.3981 -71.8081 -82.867 -167.463 GPRESSURE: 27320 -246.875 14.2038 -117.425 98.4894 -213.517 -146.363 -19.4331 -88.25 -100.086 PRESSAVG: 27320 -60.8164 61.8674 64.2224 50.1929 22.7209 -110.134 83.519 -93.0079 37.6216 GPRESSAVG: 27320 -63.48 61.646 66.1354 51.2189 23.5921 -101.158 83.141 -94.5698 39.5551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27320 CPU: 71.46, 0.00253754/step Wall: 71.46, 0.00253754/step, 0.000197364 hours remaining, 200.429688 MB of memory in use. ENERGY: 27320 311.3885 1034.1713 1755.5772 49.5713 -264076.8928 30935.8094 76.1439 0.0000 11745.2034 -218169.0276 101.6791 -229914.2311 -218132.1207 101.7178 -225.3811 -186.8263 536802.8894 -0.1580 -0.1109 PRESSURE: 27360 -117.691 -7.1658 145.903 -14.6721 7.1355 -186.413 175.323 -171.969 27.4315 GPRESSURE: 27360 -60.659 -0.638863 118.373 -69.3913 26.493 -220.75 166.017 -139.735 68.6684 PRESSAVG: 27360 -77.1301 39.7819 35.9024 18.6003 -17.6681 -148.893 53.1598 -143.793 104.459 GPRESSAVG: 27360 -74.7517 36.8258 32.3921 13.5946 -18.7352 -147.917 56.1835 -147.753 102.769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27360 CPU: 71.5617, 0.00254162/step Wall: 71.5617, 0.00254162/step, 0.000169442 hours remaining, 200.429688 MB of memory in use. ENERGY: 27360 315.5526 1028.6198 1760.9153 51.3713 -264128.6157 31094.9385 82.0138 0.0000 11643.2846 -218151.9198 100.7968 -229795.2045 -218114.3061 101.4699 -27.7081 11.5008 535963.2436 3.2201 3.0940 PRESSURE: 27400 -183.758 128.956 -22.1497 113.71 -41.8002 -37.5643 2.42289 -66.8142 -166.399 GPRESSURE: 27400 -144.422 70.7092 -47.5174 151.631 -14.159 -37.5573 -33.3434 -53.498 -118.552 PRESSAVG: 27400 -54.9978 72.6739 39.9893 67.0093 38.1398 -90.1928 71.4165 -88.6161 -1.99662 GPRESSAVG: 27400 -54.644 75.1878 39.5045 69.5457 41.5186 -89.4942 67.6258 -92.7212 -5.24945 TIMING: 27400 CPU: 71.6632, 0.00253856/step Wall: 71.6632, 0.00253856/step, 0.000141031 hours remaining, 200.429688 MB of memory in use. ENERGY: 27400 306.9011 1014.3870 1757.2815 43.7619 -264144.4437 31030.5435 79.9666 0.0000 11785.1003 -218126.5019 102.0245 -229911.6022 -218087.1366 101.3473 -130.6524 -92.3777 536280.3148 -6.2849 -6.1250 PRESSURE: 27440 3.9167 66.7004 31.5366 63.1203 -62.4916 -65.2361 44.4246 -119.406 43.091 GPRESSURE: 27440 61.9271 34.0802 57.9361 51.4262 -25.7194 -79.2508 29.2372 -95.8595 64.08 PRESSAVG: 27440 7.42819 67.8021 25.3145 56.6151 11.8149 -63.0571 44.4825 -111.973 -24.7745 GPRESSAVG: 27440 9.25679 63.8965 27.2367 52.5119 8.76222 -66.003 48.0704 -106.078 -23.9625 TIMING: 27440 CPU: 71.7646, 0.00253427/step Wall: 71.7646, 0.00253427/step, 0.000112634 hours remaining, 200.429688 MB of memory in use. ENERGY: 27440 319.8753 980.3803 1753.0955 49.4230 -264406.3225 31331.8020 75.1766 0.0000 11787.7610 -218108.8088 102.0476 -229896.5698 -218073.8623 101.7637 -5.1613 33.4292 536109.3813 -1.8438 -1.9812 PRESSURE: 27480 -82.4585 23.1528 19.6661 71.5144 -82.5946 6.65749 26.7045 -25.9302 7.88472 GPRESSURE: 27480 -64.4202 45.0936 11.7337 57.5635 -52.3249 10.002 56.7798 1.86102 75.1811 PRESSAVG: 27480 -54.9682 72.7116 -13.8595 92.4056 39.4625 -84.3022 -1.98047 -126.804 51.0274 GPRESSAVG: 27480 -55.8772 73.8758 -14.7034 101.268 38.9452 -83.6668 -1.92319 -122.77 52.9075 TIMING: 27480 CPU: 71.8656, 0.00252619/step Wall: 71.8656, 0.00252619/step, 8.42065e-05 hours remaining, 200.429688 MB of memory in use. ENERGY: 27480 317.9755 992.2528 1742.8471 48.2380 -264173.9566 31104.7592 74.8373 0.0000 11776.8571 -218116.1897 101.9532 -229893.0468 -218078.0478 101.7398 -52.3895 -13.8547 536454.1316 11.8406 11.9919 PRESSURE: 27520 -44.4773 69.5284 56.6656 134.141 -46.3278 -79.9321 44.6977 -80.5706 106.208 GPRESSURE: 27520 6.93349 41.5246 47.5427 206.317 -29.9769 -112.217 12.5702 -42.8494 153.922 PRESSAVG: 27520 16.4047 57.7686 40.4915 124.718 -1.01822 -39.7211 38.112 -56.5195 20.2865 GPRESSAVG: 27520 14.5994 55.2895 35.9653 129.194 -1.73016 -41.5936 41.4685 -55.0512 22.3731 TIMING: 27520 CPU: 71.9674, 0.00254403/step Wall: 71.9674, 0.00254403/step, 5.6534e-05 hours remaining, 200.429688 MB of memory in use. ENERGY: 27520 316.3211 992.7991 1759.1453 47.5304 -264194.2929 31104.0262 75.6090 0.0000 11792.1780 -218106.6838 102.0858 -229898.8618 -218066.2999 101.9439 5.1344 43.6260 536382.3624 11.8910 11.7474 PRESSURE: 27560 -149.327 1.67196 -10.5923 31.7836 -133.618 -166.077 -58.2896 -140.515 -190.491 GPRESSURE: 27560 -120.293 -32.0963 12.3705 56.5522 -77.4157 -205.616 -41.8624 -126.969 -155.859 PRESSAVG: 27560 -15.5081 81.5681 -20.4145 130.183 -34.7872 -86.2005 -42.6944 -68.9164 65.1262 GPRESSAVG: 27560 -14.8516 87.4807 -14.1017 119.619 -33.5964 -86.7612 -45.6423 -74.9794 63.3745 TIMING: 27560 CPU: 72.0694, 0.00254964/step Wall: 72.0694, 0.00254964/step, 2.83293e-05 hours remaining, 200.429688 MB of memory in use. ENERGY: 27560 308.3404 999.5164 1741.1364 51.2456 -263904.4699 30897.4947 83.4149 0.0000 11736.0796 -218087.2418 101.6001 -229823.3215 -218048.8813 102.0487 -157.8117 -117.8560 536734.3184 4.9436 4.9755 PRESSURE: 27600 -174.642 38.9153 71.5822 15.2317 -88.6383 -46.2565 13.5432 -31.0185 88.2439 GPRESSURE: 27600 -138.455 0.896235 103.42 18.9689 -25.9912 -52.523 16.0983 2.13496 105.205 PRESSAVG: 27600 -62.2584 -9.62633 51.2462 -4.93376 18.9792 -45.7399 -8.68771 -23.4686 14.4202 GPRESSAVG: 27600 -62.2349 -11.1468 52.1956 -1.24151 18.3345 -43.1933 -12.2412 -24.5593 14.0302 TIMING: 27600 CPU: 72.1711, 0.00254343/step Wall: 72.1711, 0.00254343/step, 0 hours remaining, 200.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27600 307.5723 1022.9542 1748.2855 51.0021 -264175.4882 31113.1583 82.4133 0.0000 11746.3149 -218103.7876 101.6888 -229850.1024 -218067.7350 101.7867 -58.3455 -19.7472 536421.0614 -9.6197 -9.9567 TCL: Setting parameter langevintemp to 105 TCL: Setting parameter langevinpistontemp to 105 TCL: Running for 600 steps PRESSURE: 27600 -172.199 38.2856 71.9009 14.6023 -89.9522 -49.8527 13.8618 -34.6149 85.285 GPRESSURE: 27600 -138.441 0.909127 103.592 18.982 -26.4253 -52.3991 16.27 2.25871 105.01 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 307.5723 1022.9542 1748.2855 51.0021 -264175.4886 31113.1581 82.4133 0.0000 11745.9605 -218104.1426 101.6857 -229850.1030 -218066.0579 101.6857 -58.9555 -19.9522 536421.0614 -58.9555 -19.9522 PRESSURE: 27640 287.548 -26.092 84.6986 -77.4699 86.7675 -146.763 40.5939 -182.343 246.049 GPRESSURE: 27640 259.202 45.6513 84.9191 -81.7335 182.842 -146.443 1.20514 -140.395 300.623 PRESSAVG: 27640 16.4628 42.9261 94.729 -4.04739 -3.50233 -92.3761 39.48 -98.3935 40.999 GPRESSAVG: 27640 14.6835 43.0017 89.1272 -3.59331 -4.02355 -100.338 42.3799 -97.5106 43.1905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27640 CPU: 72.2788, 0.0025501/step Wall: 72.2788, 0.0025501/step, 0.000396683 hours remaining, 200.429688 MB of memory in use. ENERGY: 27640 319.5009 1010.2595 1755.6540 49.3755 -264497.4708 31509.0936 79.3998 0.0000 11652.3313 -218121.8561 100.8751 -229774.1874 -218088.1366 101.8852 206.7882 247.5556 535828.2281 17.9865 17.9502 PRESSURE: 27680 -208.717 66.1138 58.9749 15.7153 -4.81028 -47.6491 80.5345 -119.976 -82.3675 GPRESSURE: 27680 -169.143 131.052 45.5918 -6.63005 29.8095 9.41643 84.4983 -112.882 -48.6896 PRESSAVG: 27680 -75.3231 39.1847 83.8213 -11.7925 62.0929 -42.0449 76.4885 -99.9198 -13.9142 GPRESSAVG: 27680 -75.3745 42.9689 84.8974 -14.3302 63.1663 -35.6214 72.4364 -104.764 -15.5388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27680 CPU: 72.3805, 0.00254195/step Wall: 72.3805, 0.00254195/step, 0.000367171 hours remaining, 200.429688 MB of memory in use. ENERGY: 27680 338.0935 1004.4822 1738.7918 48.4800 -264180.0320 31103.2814 77.7154 0.0000 11791.8938 -218077.2939 102.0833 -229869.1877 -218039.3263 101.5346 -98.6317 -62.6745 536159.1283 -9.0481 -9.2490 PRESSURE: 27720 150.235 131.405 30.9694 111.832 194.263 21.5935 77.4547 -29.6105 81.6877 GPRESSURE: 27720 147.801 91.6558 22.2229 133.066 244.276 59.549 90.8094 32.9988 143.331 PRESSAVG: 27720 -63.0524 86.3303 26.0472 52.6454 102.044 7.41569 64.547 -54.1765 -40.4822 GPRESSAVG: 27720 -63.5773 85.3285 27.0833 52.1945 104.488 10.1651 64.0778 -48.7647 -41.7197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27720 CPU: 72.4824, 0.0025486/step Wall: 72.4824, 0.0025486/step, 0.000339813 hours remaining, 200.429688 MB of memory in use. ENERGY: 27720 302.8421 999.4863 1745.4752 51.6718 -264447.9796 31367.6680 75.7214 0.0000 11837.3360 -218067.7788 102.4767 -229905.1148 -218028.3530 102.0491 142.0617 178.4697 535859.1096 -0.4969 -0.2698 PRESSURE: 27760 -147.122 55.8621 143.258 58.9011 91.1048 -109.532 193.582 -156.326 -21.201 GPRESSURE: 27760 -58.6993 -33.0623 176.945 101.268 118.414 -76.8793 192.099 -165.214 -19.3665 PRESSAVG: 27760 -55.5345 93.4911 57.5138 88.3465 51.4125 -25.9828 104.651 -76.2154 0.138148 GPRESSAVG: 27760 -51.602 89.3971 61.8577 89.2876 48.3392 -22.5703 106.695 -79.6491 -0.262671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27760 CPU: 72.5841, 0.00254275/step Wall: 72.5841, 0.00254275/step, 0.00031078 hours remaining, 200.429688 MB of memory in use. ENERGY: 27760 302.4912 986.7831 1759.3732 42.8411 -264076.3090 31128.5242 75.6822 0.0000 11719.8956 -218060.7183 101.4600 -229780.6139 -218022.2219 101.9856 -25.7392 13.4495 536049.2132 -1.3280 -1.1752 PRESSURE: 27800 -52.1664 15.4333 14.1315 37.6296 86.1718 -39.5148 53.0823 -50.064 -188.3 GPRESSURE: 27800 -6.62807 39.6635 47.5706 19.2771 102.029 -58.8668 -2.00221 -23.2267 -132.682 PRESSAVG: 27800 57.7953 52.7644 43.8237 69.8949 24.2434 -72.8027 93.4921 -99.7558 -20.684 GPRESSAVG: 27800 57.4021 55.4649 43.0815 72.9436 23.5176 -75.1179 96.6271 -96.1731 -18.6822 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27800 CPU: 72.6857, 0.00254069/step Wall: 72.6857, 0.00254069/step, 0.000282299 hours remaining, 200.429688 MB of memory in use. ENERGY: 27800 309.4459 997.9532 1736.6239 45.3958 -264098.5614 31088.2756 76.6544 0.0000 11791.2029 -218053.0098 102.0773 -229844.2127 -218012.6412 102.1385 -51.4315 -12.4269 536169.9087 20.4516 20.7459 PRESSURE: 27840 -74.9275 -63.8669 97.0625 -48.0564 -134.452 -153.889 118.948 -133.023 95.7737 GPRESSURE: 27840 -47.2658 -99.8178 90.9385 -43.3158 -59.8337 -185.778 109.865 -64.1666 112.435 PRESSAVG: 27840 -44.408 24.4754 54.5813 39.5224 -20.0445 -98.5126 84.7508 -96.0223 2.35292 GPRESSAVG: 27840 -44.2619 21.4672 52.5726 40.6378 -19.2116 -98.832 84.9098 -96.0646 0.945478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27840 CPU: 72.7875, 0.00254455/step Wall: 72.7875, 0.00254455/step, 0.000254455 hours remaining, 200.429688 MB of memory in use. ENERGY: 27840 321.3142 998.4967 1748.2807 50.6509 -264220.2096 31142.6213 80.7677 0.0000 11826.9904 -218051.0878 102.3872 -229878.0782 -218013.5124 102.2039 -37.8686 1.7785 536133.0946 -20.6999 -20.8427 PRESSURE: 27880 43.6086 74.0324 43.6879 56.5301 114.215 -151.602 8.74172 -124.259 3.51732 GPRESSURE: 27880 95.2693 74.3399 47.4829 -32.4798 128.656 -124.077 32.4554 -99.3567 54.5483 PRESSAVG: 27880 26.7343 11.9211 39.97 18.038 25.8515 -100.328 36.6422 -63.778 -8.43236 GPRESSAVG: 27880 24.9785 19.0689 41.5911 10.8355 30.4926 -103.829 43.6584 -59.3065 -11.1214 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27880 CPU: 72.8889, 0.0025332/step Wall: 72.8888, 0.0025332/step, 0.000225173 hours remaining, 200.429688 MB of memory in use. ENERGY: 27880 318.5790 994.8684 1751.9431 49.0357 -264227.1906 31252.6044 79.2591 0.0000 11758.6828 -218022.2182 101.7958 -229780.9010 -217984.7378 102.1133 53.7803 92.8244 535755.9959 14.7178 14.7833 PRESSURE: 27920 -218.266 -16.7189 65.1015 -56.1247 -229.453 -121.731 49.8377 -103.702 -193.861 GPRESSURE: 27920 -196.759 24.7013 76.2889 -37.3175 -172.435 -97.778 8.19475 -153.006 -152.363 PRESSAVG: 27920 -53.0216 47.6431 97.7986 20.1801 5.26056 -112.937 59.291 -92.2249 46.8831 GPRESSAVG: 27920 -50.9619 41.3248 98.1362 23.811 4.71487 -111.822 52.0062 -99.1364 45.6021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27920 CPU: 72.99, 0.00252988/step Wall: 72.99, 0.00252988/step, 0.000196769 hours remaining, 200.429688 MB of memory in use. ENERGY: 27920 320.7850 1006.0930 1738.7049 51.0383 -263758.2418 30802.2857 83.0234 0.0000 11750.7765 -218005.5350 101.7274 -229756.3115 -217969.3827 102.1420 -213.8600 -173.8525 536686.2576 -0.2927 -0.2150 PRESSURE: 27960 76.6525 6.824 7.63991 -14.0619 -93.1206 -117.118 37.079 -96.8762 -26.294 GPRESSURE: 27960 116.264 -14.8156 -17.4885 -27.1435 -63.0203 -96.944 39.344 -81.8022 20.0027 PRESSAVG: 27960 9.99969 -57.9096 -15.6743 -89.9191 -49.8633 -132.004 -10.1978 -116.689 11.3662 GPRESSAVG: 27960 8.35923 -57.5002 -19.09 -94.103 -53.7092 -131.859 -14.9066 -113.941 17.2705 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27960 CPU: 73.0915, 0.00253516/step Wall: 73.0915, 0.00253516/step, 0.000169011 hours remaining, 200.429688 MB of memory in use. ENERGY: 27960 320.3388 1014.2262 1750.2506 49.6362 -264035.6465 30985.8335 84.4345 0.0000 11801.1697 -218029.7570 102.1636 -229830.9267 -217992.9739 102.3079 -14.2540 24.4153 536309.4659 -9.4991 -9.3598 PRESSURE: 28000 -192.072 -68.4122 67.7775 -91.8219 -168.293 -128.233 135.53 -93.5304 -33.9872 GPRESSURE: 28000 -149.648 -85.4856 59.5322 -49.7989 -137.139 -109.575 104.799 -73.5254 9.98247 PRESSAVG: 28000 -9.92423 1.80529 -6.63999 -21.15 -69.822 -83.3448 38.738 -52.3835 79.3404 GPRESSAVG: 28000 -7.56668 1.34596 1.04557 -15.9495 -70.0382 -81.0234 42.4645 -54.7543 77.3263 TIMING: 28000 CPU: 73.1942, 0.00256993/step Wall: 73.1942, 0.00256993/step, 0.000142774 hours remaining, 200.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28000 325.4364 1032.3503 1750.9621 47.4384 -263982.0506 30904.2429 84.5158 0.0000 11856.1802 -217980.9244 102.6399 -229837.1046 -217944.4335 102.3458 -131.4506 -92.2683 536248.4583 -0.1353 -0.0928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 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: 28040 -189.237 58.6351 39.9308 2.37162 -163.5 -89.8022 125.823 -69.9839 -229.772 GPRESSURE: 28040 -125.34 60.6365 45.1569 -32.8457 -145.419 -34.9708 128.826 -47.7135 -184.299 PRESSAVG: 28040 7.26516 69.2848 27.2032 36.1212 -38.3433 -60.0288 112.539 -31.1139 37.8032 GPRESSAVG: 28040 5.59222 68.8034 21.5307 31.1657 -38.6877 -63.9811 112.251 -29.1292 39.6184 TIMING: 28040 CPU: 73.3149, 0.00301674/step Wall: 73.3149, 0.00301674/step, 0.000134077 hours remaining, 200.554688 MB of memory in use. ENERGY: 28040 334.9019 1006.1508 1762.1045 48.7124 -263955.5711 30944.5253 78.9558 0.0000 11836.2201 -217944.0003 102.4671 -229780.2205 -217905.5381 102.5447 -194.1698 -151.6859 536347.6712 2.2417 2.1743 PRESSURE: 28080 -59.0335 27.5254 33.7597 29.4504 -114.456 -24.1181 92.7505 -43.8634 -54.763 GPRESSURE: 28080 -53.5546 0.648246 25.0783 64.4096 -58.5285 -28.3771 180.874 -73.1371 1.43714 PRESSAVG: 28080 27.7984 8.91231 72.1623 -24.454 54.8922 -117.383 146.766 -113.78 -34.3005 GPRESSAVG: 28080 28.4866 5.63562 77.5467 -14.7428 54.7723 -114.319 145.405 -110.653 -35.1933 TIMING: 28080 CPU: 73.4165, 0.00254041/step Wall: 73.4165, 0.00254041/step, 8.46802e-05 hours remaining, 200.554688 MB of memory in use. ENERGY: 28080 336.1891 1010.4403 1741.3498 48.2277 -264181.9704 31144.3630 73.7031 0.0000 11891.7327 -217935.9646 102.9476 -229827.6972 -217897.8616 102.8074 -76.0842 -36.8820 536512.0186 16.1300 16.0219 PRESSURE: 28120 -50.5592 -38.4635 86.636 71.674 112.425 -117.973 99.4881 -125.982 3.13308 GPRESSURE: 28120 -25.3687 -77.2945 75.7481 74.0953 174.149 -82.6313 147.844 -108.5 40.6521 PRESSAVG: 28120 -39.5835 17.4632 70.1192 76.292 24.2113 -75.8673 106.995 -90.2389 36.6761 GPRESSAVG: 28120 -41.7393 21.7255 61.1708 70.5347 26.3509 -74.2667 114.268 -93.9899 36.9717 TIMING: 28120 CPU: 73.518, 0.00253647/step Wall: 73.518, 0.00253647/step, 5.63659e-05 hours remaining, 200.554688 MB of memory in use. ENERGY: 28120 311.1334 997.4248 1745.7989 44.2685 -264177.4615 31243.5688 77.6927 0.0000 11822.6126 -217934.9619 102.3493 -229757.5745 -217898.4320 102.8623 21.6662 63.1442 536288.5484 7.1013 7.1944 PRESSURE: 28160 22.4018 111.684 19.5606 199.703 94.9708 -75.8223 -11.8937 -82.1825 91.0468 GPRESSURE: 28160 84.5373 67.9871 32.3535 200.109 112.238 -121.8 69.7062 -65.818 129.465 PRESSAVG: 28160 -39.8235 73.0662 42.7126 175.161 40.1982 -88.7494 29.4918 -99.128 23.1637 GPRESSAVG: 28160 -36.2761 67.9243 47.4645 173.502 38.7639 -96.4303 27.0976 -90.179 21.0848 TIMING: 28160 CPU: 73.6202, 0.00255626/step Wall: 73.6202, 0.00255626/step, 2.84029e-05 hours remaining, 200.554688 MB of memory in use. ENERGY: 28160 304.5502 979.5913 1760.8033 48.4220 -264263.6991 31297.4774 81.5548 0.0000 11882.1232 -217909.1768 102.8645 -229791.3000 -217872.9081 102.7987 69.4732 108.7468 536050.1414 7.8461 7.8575 PRESSURE: 28200 -154.751 81.9643 38.649 127.902 -76.3244 -23.4363 33.6601 -24.53 69.3195 GPRESSURE: 28200 -92.8039 86.1592 90.4814 117.273 -2.13718 -40.7702 27.6696 -20.5239 51.9694 PRESSAVG: 28200 -10.8952 36.6501 39.57 105.704 39.1919 -106.267 18.5881 -109.31 -57.9207 GPRESSAVG: 28200 -11.3717 39.6634 37.4699 111.144 38.4893 -97.7861 21.1119 -114.405 -57.0108 TIMING: 28200 CPU: 73.7209, 0.00251666/step Wall: 73.7209, 0.00251666/step, 0 hours remaining, 200.554688 MB of memory in use. ENERGY: 28200 328.8396 968.5244 1753.2473 50.2764 -264061.2144 31111.8616 77.1037 0.0000 11870.9197 -217900.4417 102.7675 -229771.3614 -217864.2654 102.8442 -53.9185 -14.3239 536074.6399 -9.8747 -9.9644 TCL: Setting parameter langevintemp to 106 TCL: Setting parameter langevinpistontemp to 106 TCL: Running for 600 steps PRESSURE: 28200 -154.687 80.4582 39.1816 126.395 -77.556 -23.2534 34.1928 -24.3474 67.6288 GPRESSURE: 28200 -92.6442 86.2163 90.6594 117.33 -2.36697 -40.8847 27.8478 -20.6386 51.7754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 28200 328.8396 968.5244 1753.2473 50.2764 -264061.2138 31111.8615 77.1037 0.0000 11870.5602 -217900.8008 102.7644 -229771.3609 -217863.6757 102.7644 -54.8716 -14.4119 536074.6399 -54.8716 -14.4119 PRESSURE: 28240 -3.70911 77.252 -3.1509 85.6727 -76.6955 34.3063 -12.9046 34.6767 -5.54458 GPRESSURE: 28240 77.9797 80.083 6.47309 89.8364 -73.6802 -18.1085 -32.7852 35.1324 21.7933 PRESSAVG: 28240 -102.373 67.2733 57.325 105.415 -3.92287 23.1855 54.1622 23.5104 111.663 GPRESSAVG: 28240 -101.076 73.2786 59.6016 100.328 -3.13597 21.2121 48.7016 19.9293 109.594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28240 CPU: 73.8279, 0.00252854/step Wall: 73.8279, 0.00252853/step, 0.000393328 hours remaining, 200.554688 MB of memory in use. ENERGY: 28240 316.1534 1010.9783 1758.0892 49.0112 -264129.7101 31141.6030 78.9861 0.0000 11895.1682 -217879.7206 102.9774 -229774.8888 -217842.6823 102.9279 -28.6497 8.6976 536206.7615 1.7892 1.7941 LDB: ============= START OF LOAD BALANCING ============== 77.4201 LDB: ============== END OF LOAD BALANCING =============== 77.4203 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.4219 PRESSURE: 28280 -24.038 30.0275 163.213 8.70112 -200.354 -11.4381 112.489 23.9874 -93.9165 GPRESSURE: 28280 -13.0926 3.05793 132.662 -4.0698 -131.708 -20.3468 117.303 29.3798 -51.7659 PRESSAVG: 28280 58.7684 39.9645 87.2781 23.8962 -67.8848 -40.2622 61.4207 -26.0491 63.343 GPRESSAVG: 28280 59.0362 34.9799 81.4357 29.2943 -71.5049 -44.9544 66.1781 -26.257 66.4458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28280 CPU: 73.9319, 0.00259919/step Wall: 73.9319, 0.00259919/step, 0.000375439 hours remaining, 202.023438 MB of memory in use. ENERGY: 28280 320.4251 1013.4973 1760.0855 47.1344 -264054.1577 31059.6771 79.2315 0.0000 11918.1741 -217855.9328 103.1765 -229774.1068 -217820.5870 103.2259 -106.1030 -65.5222 535935.3216 18.0756 17.9924 PRESSURE: 28320 -99.3975 -152.536 174.794 -174.482 -2.69897 -138.448 140.216 -117.44 115.627 GPRESSURE: 28320 -79.9821 -195.778 215.902 -157.479 65.4939 -120.305 84.6182 -137.287 148.491 PRESSAVG: 28320 -6.77132 -76.6955 94.5493 -98.1131 -7.40933 -90.4032 52.196 -55.8493 -17.8899 GPRESSAVG: 28320 -8.33611 -78.6451 107.35 -101.524 -7.0111 -90.0548 41.0335 -49.4087 -17.2495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28320 CPU: 74.0333, 0.00253397/step Wall: 74.0333, 0.00253397/step, 0.000337863 hours remaining, 202.222656 MB of memory in use. ENERGY: 28320 307.0246 1028.0104 1751.0899 49.2643 -264046.4020 31082.1625 79.0855 0.0000 11908.5646 -217841.2002 103.0934 -229749.7649 -217804.6659 102.9735 4.5100 44.6676 536115.5244 -10.6902 -10.8656 LDB: ============= START OF LOAD BALANCING ============== 77.6766 LDB: Largest compute 5788 load 0.017964 is 15.2% of average load 0.118122 LDB: Average compute 0.001350 is 1.1% of average load 0.118122 LDB: TIME 77.6804 LOAD: AVG 0.118122 MAX 0.165339 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 202.223 MB LDB: TIME 77.6808 LOAD: AVG 0.118122 MAX 0.165339 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.301 MB LDB: TIME 77.6809 LOAD: AVG 0.118122 MAX 0.165339 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.301 MB LDB: ============== END OF LOAD BALANCING =============== 77.6828 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.6871 PRESSURE: 28360 108.051 -20.3072 100.747 -21.7422 -131.356 -57.6428 105.689 -41.2414 -12.0867 GPRESSURE: 28360 121.322 -21.4338 76.57 -65.1102 -38.5855 -64.7375 75.4891 -65.2752 -5.65044 PRESSAVG: 28360 52.8673 -21.0028 81.4513 -35.1877 -31.0367 -124.724 63.6695 -110.61 1.15445 GPRESSAVG: 28360 47.8264 -21.5759 76.2542 -32.948 -24.3354 -123.338 66.7505 -116.129 -1.31229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28360 CPU: 74.1467, 0.00283531/step Wall: 74.1467, 0.00283531/step, 0.000346538 hours remaining, 200.371094 MB of memory in use. ENERGY: 28360 325.7276 1006.4340 1745.5791 54.0546 -264076.6937 31089.6866 75.1481 0.0000 11946.9977 -217833.0660 103.4261 -229780.0638 -217794.1584 103.0384 -11.7971 25.6954 535949.2880 7.6617 7.3929 PRESSURE: 28400 20.7187 51.6312 -100.851 29.1464 -40.2088 -175.117 -49.6506 -174.366 -190.985 GPRESSURE: 28400 46.4687 35.3486 -105.012 43.9925 27.6631 -181.741 -75.6117 -160.659 -165.922 PRESSAVG: 28400 24.0552 56.2811 16.7335 48.9333 4.31996 -68.1709 44.364 -59.0922 -51.1697 GPRESSAVG: 28400 24.2293 59.4723 11.4659 49.3713 2.52036 -70.9795 49.2626 -56.3501 -49.5367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28400 CPU: 74.2491, 0.00256076/step Wall: 74.2491, 0.00256076/step, 0.000284529 hours remaining, 200.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28400 321.9431 982.6768 1759.0759 52.6356 -263932.9336 31011.2079 77.7790 0.0000 11936.1139 -217791.5014 103.3319 -229727.6153 -217754.6982 103.1647 -70.1584 -30.5967 536107.5963 -7.5982 -7.5957 PRESSURE: 28440 -141.452 107.628 -49.7383 62.5806 -98.7361 -38.182 37.3418 -30.011 59.1727 GPRESSURE: 28440 -122.881 137.477 -75.0932 25.0151 -18.0477 -67.4334 52.1884 -59.7777 79.9078 PRESSAVG: 28440 7.57384 29.8284 -7.92202 -3.33268 -36.9657 -75.4566 74.4347 -76.0822 7.26089 GPRESSAVG: 28440 10.1129 32.0575 0.22896 -9.3074 -38.0231 -72.5864 69.3396 -80.1497 5.13771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28440 CPU: 74.3514, 0.00255699/step Wall: 74.3514, 0.00255699/step, 0.000255699 hours remaining, 200.574219 MB of memory in use. ENERGY: 28440 331.2230 989.2965 1749.2423 49.1062 -263927.4146 31042.0909 77.3643 0.0000 11913.0384 -217776.0531 103.1321 -229689.0915 -217737.8111 103.1157 -60.3385 -20.3404 536414.7734 -7.3770 -7.5908 PRESSURE: 28480 149.969 74.9617 37.9875 9.82411 40.0761 -90.7297 73.4515 -46.728 -3.45913 GPRESSURE: 28480 182.401 49.0032 -29.2343 58.0717 52.0239 -82.0999 128.074 -1.64546 63.6923 PRESSAVG: 28480 -18.6325 64.1208 -4.12776 13.6632 18.0104 -69.6157 63.4872 -41.5088 37.7547 GPRESSAVG: 28480 -21.3173 61.9012 -12.1503 17.9889 16.2209 -75.7435 69.4087 -38.0315 42.0892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28480 CPU: 74.4536, 0.00255499/step Wall: 74.4536, 0.00255499/step, 0.00022711 hours remaining, 200.574219 MB of memory in use. ENERGY: 28480 303.2669 1014.8859 1750.0617 46.1208 -263956.3164 31068.9954 77.5090 0.0000 11954.9502 -217740.5264 103.4949 -229695.4766 -217702.9481 103.5663 62.1953 99.3724 536144.7262 12.3775 12.3309 PRESSURE: 28520 -45.4087 1.41028 79.3018 -57.5237 -166.538 0.77976 109.344 42.3965 -0.585401 GPRESSURE: 28520 -4.53581 5.07584 40.1097 -74.6432 -114.22 12.81 81.0962 50.5067 20.6702 PRESSAVG: 28520 68.519 14.6527 44.5321 -56.8783 -69.7634 -81.9847 68.0597 -37.4598 4.34204 GPRESSAVG: 28520 70.1477 21.9425 49.9233 -67.4353 -70.5863 -82.942 63.0542 -31.9641 3.47148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28520 CPU: 74.5551, 0.00253843/step Wall: 74.5551, 0.00253843/step, 0.000197433 hours remaining, 200.699219 MB of memory in use. ENERGY: 28520 321.1334 1016.1325 1738.1663 44.8697 -264020.7790 31015.9993 79.0550 0.0000 12052.8855 -217752.5374 104.3428 -229805.4229 -217712.2873 103.6137 -70.8441 -32.6951 536254.9751 1.0326 1.0110 PRESSURE: 28560 -145.558 56.7326 23.4516 66.0827 -39.4474 -142.456 79.3782 -119.717 -151.208 GPRESSURE: 28560 -110.237 39.4634 18.2464 41.2481 12.0582 -59.4358 65.566 -157.783 -119.891 PRESSAVG: 28560 -15.9457 39.4088 30.9122 13.4018 65.5498 -44.887 74.805 -12.347 -6.35414 GPRESSAVG: 28560 -12.7842 34.3073 27.1587 23.1882 63.8125 -41.8331 74.8422 -9.82985 -7.16004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28560 CPU: 74.6568, 0.00254256/step Wall: 74.6568, 0.00254256/step, 0.000169504 hours remaining, 200.699219 MB of memory in use. ENERGY: 28560 314.3831 995.0070 1765.0273 52.4840 -264040.0419 31094.1946 76.4234 0.0000 11982.5383 -217759.9842 103.7338 -229742.5225 -217722.2753 103.6263 -112.0713 -72.6900 536291.6040 14.4166 14.6228 PRESSURE: 28600 33.5998 -53.7878 -8.76995 4.21594 -198.544 -166.16 92.7592 -164.381 -79.0123 GPRESSURE: 28600 41.3017 -41.3337 -57.1371 -11.7821 -128.673 -162.068 101.643 -153.158 -32.3296 PRESSAVG: 28600 50.7067 -68.0348 -16.5229 -31.3683 -21.28 -95.93 69.21 -86.3785 9.92595 GPRESSAVG: 28600 50.899 -69.0519 -13.7595 -31.2653 -15.5567 -84.3198 72.1479 -99.3893 4.66269 TIMING: 28600 CPU: 74.7585, 0.00254267/step Wall: 74.7585, 0.00254267/step, 0.00014126 hours remaining, 200.699219 MB of memory in use. ENERGY: 28600 323.8184 982.1639 1760.1043 48.3777 -264042.7180 31094.1738 75.7931 0.0000 12003.0298 -217755.2570 103.9112 -229758.2868 -217716.2815 103.6980 -81.3190 -39.9002 536200.2379 13.1175 13.3350 PRESSURE: 28640 47.2199 -21.4546 -38.5932 -22.446 -110.136 -78.9027 43.7563 -47.6637 -20.4611 GPRESSURE: 28640 56.6901 1.19224 -96.685 -27.3492 -43.2237 -21.6034 65.5066 -66.417 15.8998 PRESSAVG: 28640 19.0855 -34.3243 -31.2953 2.60688 -5.17016 -84.7744 63.9429 -68.1398 -24.7704 GPRESSAVG: 28640 17.5979 -34.9134 -36.2719 3.5936 -5.77106 -84.5752 67.5739 -68.6085 -22.5775 TIMING: 28640 CPU: 74.86, 0.00253739/step Wall: 74.86, 0.00253739/step, 0.000112773 hours remaining, 200.699219 MB of memory in use. ENERGY: 28640 310.1437 1003.6815 1747.0320 51.4432 -264140.1933 31192.4177 79.2255 0.0000 12040.0488 -217716.2008 104.2316 -229756.2496 -217677.3275 103.5288 -27.7926 9.7887 536700.1279 -3.6184 -3.5836 PRESSURE: 28680 -65.0762 77.0456 42.0158 29.9476 -147.313 -230.544 64.6177 -188.913 -4.00537 GPRESSURE: 28680 -33.7318 57.074 -6.63481 35.3343 -95.8946 -192.14 111.904 -187.15 26.1832 PRESSAVG: 28680 18.3177 53.346 19.4053 18.186 -22.0795 -123.381 63.9493 -80.4174 3.79513 GPRESSAVG: 28680 15.3297 55.5461 22.6276 18.3243 -20.293 -125.508 60.7705 -76.5851 4.56886 TIMING: 28680 CPU: 74.9615, 0.002536/step Wall: 74.9615, 0.002536/step, 8.45334e-05 hours remaining, 200.699219 MB of memory in use. ENERGY: 28680 310.8908 1011.7316 1758.7070 47.7596 -264006.7796 31056.3044 78.2677 0.0000 12049.6783 -217693.4402 104.3150 -229743.1186 -217654.9347 103.7311 -72.1314 -34.4810 536753.1071 0.0111 -0.1315 PRESSURE: 28720 -62.9652 17.395 117.902 -50.2712 -54.7517 -42.0356 105.859 -39.1656 -65.2957 GPRESSURE: 28720 -14.7613 35.1792 135.312 -30.3958 -31.4115 -42.1234 94.5563 -0.401449 -23.7686 PRESSAVG: 28720 21.8411 -27.2557 50.0108 -88.5769 -69.3751 -67.1115 48.4779 -42.4137 99.9666 GPRESSAVG: 28720 22.7966 -30.0644 53.872 -89.7753 -70.0818 -70.1361 42.9327 -44.6677 99.4727 TIMING: 28720 CPU: 75.0627, 0.00252989/step Wall: 75.0627, 0.00252989/step, 5.62197e-05 hours remaining, 200.699219 MB of memory in use. ENERGY: 28720 313.4723 1010.7463 1745.6439 51.9033 -263956.1325 31016.5426 74.4633 0.0000 12032.8525 -217710.5083 104.1693 -229743.3608 -217673.2215 104.0800 -61.0042 -23.3138 536370.1303 17.4775 17.3958 PRESSURE: 28760 6.00612 -44.9499 171.881 -59.0284 -202.712 -170.145 153.369 -197.399 -253.829 GPRESSURE: 28760 33.8983 -27.7562 134.03 -102.533 -142.543 -169.55 151.205 -139.479 -229.923 PRESSAVG: 28760 100.091 -14.9473 133.503 -53.7091 -25.9034 -89.7312 116.122 -105.377 -38.2086 GPRESSAVG: 28760 104.403 -13.4938 123.482 -49.208 -32.5146 -91.7847 126.687 -106.584 -35.5233 TIMING: 28760 CPU: 75.164, 0.00253239/step Wall: 75.164, 0.00253239/step, 2.81377e-05 hours remaining, 200.699219 MB of memory in use. ENERGY: 28760 319.6654 996.5733 1748.1770 50.6748 -263803.6003 30931.6880 72.0341 0.0000 12007.3636 -217677.4242 103.9487 -229684.7877 -217636.2503 103.7283 -150.1781 -112.8560 536696.5416 11.9929 12.1216 PRESSURE: 28800 -96.8658 -82.0867 79.4504 -49.0593 -248.868 -98.5927 57.2734 -122.546 -132.588 GPRESSURE: 28800 -87.4649 -79.832 151.037 -7.891 -164.328 -90.1742 28.3308 -88.274 -111.086 PRESSAVG: 28800 88.7654 27.8846 -27.5249 36.0506 -8.04742 -99.805 -46.2488 -130.019 -81.9024 GPRESSAVG: 28800 85.3044 30.1065 -19.1315 31.0123 -4.54154 -99.5746 -48.4844 -129.147 -82.7537 TIMING: 28800 CPU: 75.2658, 0.00254691/step Wall: 75.2658, 0.00254691/step, 0 hours remaining, 200.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28800 306.9199 1013.9482 1746.6271 46.4711 -263645.2208 30770.3031 78.8215 0.0000 12007.9041 -217674.2259 103.9533 -229682.1300 -217635.0018 103.8022 -159.4407 -120.9597 536697.3499 -0.3948 -0.6636 TCL: Setting parameter langevintemp to 107 TCL: Setting parameter langevinpistontemp to 107 TCL: Running for 600 steps PRESSURE: 28800 -95.4976 -83.3044 80.1994 -50.277 -247.594 -99.4034 58.0227 -123.357 -130.875 GPRESSURE: 28800 -87.712 -79.6955 151.237 -7.75464 -164.202 -90.0553 28.5311 -88.155 -110.853 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 306.9199 1013.9482 1746.6271 46.4711 -263645.2207 30770.3030 78.8215 0.0000 12007.5428 -217674.5871 103.9502 -229682.1299 -217637.1917 103.9502 -157.9890 -120.9223 536697.3499 -157.9890 -120.9223 PRESSURE: 28840 -40.9795 25.3228 76.1131 49.3759 -58.1181 -84.3426 83.1005 -95.5441 -176.764 GPRESSURE: 28840 12.3896 70.3561 57.3305 27.1239 -39.1343 -69.6086 105.52 -77.1755 -137.703 PRESSAVG: 28840 152.302 -24.4983 83.9382 11.1293 -111.277 -94.697 77.9663 -108.328 -80.9982 GPRESSAVG: 28840 150.581 -22.4711 80.0261 7.25115 -110.592 -99.2435 76.1515 -102.726 -80.0402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28840 CPU: 75.3735, 0.00255031/step Wall: 75.3735, 0.00255031/step, 0.000396715 hours remaining, 200.898438 MB of memory in use. ENERGY: 28840 318.1760 1012.9020 1750.0014 45.5662 -263920.7630 31013.2256 81.0302 0.0000 12053.1135 -217646.7481 104.3447 -229699.8616 -217609.9863 103.9683 -91.9538 -54.8157 536638.8581 -13.3244 -13.3506 PRESSURE: 28880 164.973 -52.4387 148.262 -79.0856 -119.886 -25.9182 149.468 -60.9757 -161.528 GPRESSURE: 28880 215.314 -71.2724 143.434 -75.8513 -115.138 -47.1065 140.146 -85.1067 -97.8302 PRESSAVG: 28880 53.5557 4.79359 36.5137 1.13967 -48.6521 -156.496 49.12 -182.181 24.4129 GPRESSAVG: 28880 57.1997 -0.590277 37.3307 7.89651 -50.2174 -153.248 48.3595 -186.66 23.3493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28880 CPU: 75.4752, 0.00254135/step Wall: 75.4752, 0.00254135/step, 0.000367084 hours remaining, 200.898438 MB of memory in use. ENERGY: 28880 315.9236 983.8171 1750.9686 48.6253 -263795.0903 30942.6727 78.4871 0.0000 12056.1333 -217618.4625 104.3709 -229674.5959 -217577.0500 104.2147 -38.8136 0.7819 536426.0734 9.7722 10.1105 PRESSURE: 28920 12.2326 0.138997 143.356 -35.3934 342.295 -8.03235 143.315 -54.9226 110.67 GPRESSURE: 28920 49.5893 6.17975 122.329 -27.2369 371.15 -11.3508 146.459 -21.72 161.727 PRESSAVG: 28920 41.9138 18.6781 90.9063 -20.6092 37.3021 50.5299 83.6324 3.26206 -31.7469 GPRESSAVG: 28920 38.2136 18.5554 91.9632 -25.7023 40.2826 52.8149 81.6548 4.31579 -31.624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28920 CPU: 75.5772, 0.00255104/step Wall: 75.5772, 0.00255104/step, 0.000340138 hours remaining, 200.898438 MB of memory in use. ENERGY: 28920 309.6067 1017.7155 1752.7886 43.1800 -264080.6774 31263.2859 81.7947 0.0000 12011.2043 -217601.1015 103.9819 -229612.3058 -217562.4297 104.1408 155.0657 194.1553 535955.7832 15.8230 15.6241 PRESSURE: 28960 -127.727 -86.8834 57.3337 -117.48 -258.819 -50.0912 95.0309 -45.48 -9.86982 GPRESSURE: 28960 -113.577 -105.278 75.8967 -133.586 -164.013 -78.0787 24.4976 2.98405 -4.03665 PRESSAVG: 28960 5.39684 -36.4676 97.9953 -64.4505 -38.7389 -21.4989 124.128 -37.831 47.345 GPRESSAVG: 28960 7.27181 -31.7612 93.6826 -64.9599 -42.488 -22.4733 125.442 -37.5806 48.4144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28960 CPU: 75.679, 0.00254443/step Wall: 75.679, 0.00254443/step, 0.000310986 hours remaining, 200.898438 MB of memory in use. ENERGY: 28960 328.1026 996.8493 1749.4020 51.5206 -263918.5552 31050.2751 75.2264 0.0000 12057.4605 -217609.7188 104.3824 -229667.1793 -217574.5012 104.0436 -132.1387 -93.8757 536146.7275 4.6676 4.3994 PRESSURE: 29000 31.0205 35.2297 -18.6522 -18.4908 30.5433 -165.814 14.8228 -160.654 113.251 GPRESSURE: 29000 66.686 62.5257 41.8074 2.75224 71.6881 -178.792 -15.4157 -122.552 149.276 PRESSAVG: 29000 -22.5616 60.2313 0.0249769 13.5236 41.7736 -104.571 33.7048 -98.5946 2.10621 GPRESSAVG: 29000 -27.9589 54.3476 0.516149 14.0928 47.9164 -102.89 36.3596 -93.2887 1.1988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29000 CPU: 75.7823, 0.00258218/step Wall: 75.7823, 0.00258218/step, 0.000286909 hours remaining, 200.906250 MB of memory in use. ENERGY: 29000 320.4634 994.2856 1759.7423 44.8607 -264122.7649 31304.4325 78.6056 0.0000 12041.2393 -217579.1354 104.2419 -229620.3747 -217541.1865 104.4858 58.2716 95.8835 535872.5594 7.1061 7.0521 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 WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29040 -134.415 -4.51129 -56.1756 -59.1812 -36.6743 -146.568 -11.9981 -135.888 -192.609 GPRESSURE: 29040 -93.9731 -19.1989 -59.8204 -33.2057 13.281 -121.33 -3.54116 -131.133 -164.878 PRESSAVG: 29040 -1.36492 1.22617 25.9214 -52.11 2.41725 -45.5496 70.8417 -36.2931 -4.58295 GPRESSAVG: 29040 1.6025 7.21791 25.2405 -53.0345 1.50671 -46.6788 64.7886 -38.7086 -6.49584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29040 CPU: 75.9686, 0.00465747/step Wall: 75.9686, 0.00465747/step, 0.000465747 hours remaining, 200.906250 MB of memory in use. ENERGY: 29040 308.0100 1000.3700 1752.9781 51.1214 -263760.0165 30929.6001 77.5093 0.0000 12088.4649 -217551.9627 104.6508 -229640.4276 -217515.0532 104.3431 -121.2328 -81.8566 536837.7074 -1.1769 -1.1289 PRESSURE: 29080 -202.545 0.5914 30.2701 7.51871 -284.368 -266.453 108.893 -230.713 -187.057 GPRESSURE: 29080 -164.58 39.093 -6.09531 -0.269391 -253.148 -265.543 89.4741 -202.752 -148.313 PRESSAVG: 29080 -20.9351 90.3061 -45.3148 66.6099 27.3363 -191.295 10.6656 -168.475 -8.04738 GPRESSAVG: 29080 -19.628 87.5532 -46.4025 70.6331 28.8361 -193.474 10.8727 -167.016 -10.5912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29080 CPU: 76.0706, 0.00254984/step Wall: 76.0706, 0.00254984/step, 0.000226652 hours remaining, 200.906250 MB of memory in use. ENERGY: 29080 318.5605 1012.2204 1752.1614 48.2383 -263624.8017 30772.6082 76.1972 0.0000 12091.6335 -217553.1822 104.6782 -229644.8157 -217516.5189 104.5688 -224.6566 -188.6801 537251.6719 -0.5487 -0.4610 PRESSURE: 29120 -180.846 18.7856 39.5409 55.0385 27.6266 -91.9891 161.489 -76.0609 -25.7658 GPRESSURE: 29120 -124.146 -19.2802 20.6832 90.5004 75.0749 -32.9716 215.855 -102.658 0.1562 PRESSAVG: 29120 -0.00522233 13.3213 26.7887 31.1848 16.4974 -158.829 126.088 -130.221 43.6325 GPRESSAVG: 29120 5.22384 8.43191 26.1784 34.4662 12.2479 -155.536 134.332 -135.687 42.7996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29120 CPU: 76.1723, 0.00254318/step Wall: 76.1723, 0.00254318/step, 0.000197803 hours remaining, 200.906250 MB of memory in use. ENERGY: 29120 316.9539 1042.8135 1746.2700 51.7337 -263852.1230 31013.2876 78.9708 0.0000 12084.6854 -217517.4081 104.6180 -229602.0934 -217480.5177 104.7422 -59.6617 -16.3051 536911.0867 20.0415 20.0904 PRESSURE: 29160 -38.8309 29.0287 -110.345 89.9953 -221.901 21.0764 0.0266002 20.1422 -34.5821 GPRESSURE: 29160 3.09774 41.1114 -117.538 70.5481 -208.579 66.0492 27.7757 -26.6451 12.7233 PRESSAVG: 29160 -79.9669 15.831 -65.172 69.2386 -22.0606 -67.6596 60.5045 -58.8096 56.3293 GPRESSAVG: 29160 -81.3965 21.4541 -65.646 63.0153 -21.9464 -68.3879 64.4872 -56.225 57.5098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29160 CPU: 76.2738, 0.00253816/step Wall: 76.2738, 0.00253816/step, 0.000169211 hours remaining, 200.906250 MB of memory in use. ENERGY: 29160 307.9458 1004.8116 1752.6076 50.5653 -263737.9564 30983.3295 79.8808 0.0000 12053.8899 -217504.9259 104.3515 -229558.8157 -217469.3993 104.8053 -98.4379 -64.2528 536482.8364 -15.2328 -15.2777 PRESSURE: 29200 -55.4321 -103.201 105.475 -11.2339 -50.2195 -155.876 201.873 -171.87 121.29 GPRESSURE: 29200 9.30786 -132.228 78.2569 -15.343 -18.8497 -172.548 233.53 -182.682 134.012 PRESSAVG: 29200 77.7946 -24.7967 48.3725 51.9262 -14.1913 -113.122 146.727 -121.818 -87.0633 GPRESSAVG: 29200 78.6748 -26.3511 58.3132 53.4552 -16.1923 -111.409 139.493 -125.726 -86.0779 TIMING: 29200 CPU: 76.3758, 0.00255093/step Wall: 76.3758, 0.00255093/step, 0.000141719 hours remaining, 200.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29200 328.7859 991.5230 1759.1866 49.4049 -263794.1739 31035.2778 81.2508 0.0000 12097.2417 -217451.5033 104.7268 -229548.7450 -217415.1772 104.6089 5.2127 41.4899 535942.5004 -7.8200 -7.8651 PRESSURE: 29240 -75.3081 -10.4353 -166.104 56.0267 -155.25 -142.605 -65.6487 -132.359 -36.7596 GPRESSURE: 29240 -18.6045 12.3098 -196.581 40.9903 -149.229 -197.564 -66.2447 -63.3079 3.7208 PRESSAVG: 29240 0.836 -102.08 -7.90418 -26.3345 -48.6427 -86.1525 88.5647 -94.9764 30.6494 GPRESSAVG: 29240 -2.49478 -104.245 -12.8766 -27.9717 -45.8491 -92.9458 87.6281 -95.9178 30.7496 TIMING: 29240 CPU: 76.4778, 0.0025502/step Wall: 76.4778, 0.0025502/step, 0.000113342 hours remaining, 200.906250 MB of memory in use. ENERGY: 29240 321.9940 1019.6631 1753.3237 54.0280 -263752.5358 30948.6336 82.1569 0.0000 12148.0533 -217424.6832 105.1666 -229572.7366 -217385.1323 105.1483 -89.1059 -54.7041 536614.9929 -5.7191 -5.8647 PRESSURE: 29280 -62.1037 -39.2939 6.93794 -7.2452 -229.808 -101.172 116.226 -73.4277 -80.0076 GPRESSURE: 29280 -59.0656 48.0212 -12.7834 -123.343 -149.02 -78.6939 164.939 -103.039 -47.5229 PRESSAVG: 29280 -43.2712 -13.7547 -68.7423 34.8416 -30.4909 -131.837 36.111 -110.241 100.398 GPRESSAVG: 29280 -41.4436 -12.2749 -70.1942 38.6194 -29.9174 -128.126 34.6578 -110.497 97.2755 TIMING: 29280 CPU: 76.5798, 0.00254979/step Wall: 76.5798, 0.00254979/step, 8.4993e-05 hours remaining, 200.906250 MB of memory in use. ENERGY: 29280 337.7604 1007.8517 1761.2419 43.7971 -263836.3112 31015.9180 78.9534 0.0000 12192.8494 -217397.9392 105.5544 -229590.7886 -217361.7029 105.2145 -123.9732 -85.2027 536549.6256 8.8787 8.6382 PRESSURE: 29320 -61.425 23.663 -31.4137 27.8902 -2.11428 -178.522 14.1488 -121.2 102.8 GPRESSURE: 29320 -37.6815 -6.83823 -25.0036 1.35398 51.7374 -139.148 13.5698 -172.681 140.833 PRESSAVG: 29320 38.6997 -10.285 -3.14543 8.59379 -116.898 -128.454 72.775 -83.8366 24.6275 GPRESSAVG: 29320 35.6228 -12.3928 -6.8622 9.87032 -116.496 -130.421 72.244 -79.6903 27.0398 TIMING: 29320 CPU: 76.6819, 0.0025509/step Wall: 76.6819, 0.00255091/step, 5.66868e-05 hours remaining, 200.906250 MB of memory in use. ENERGY: 29320 314.1741 1019.8770 1757.4500 47.6304 -263945.7317 31137.1921 72.3868 0.0000 12219.0354 -217377.9859 105.7811 -229597.0214 -217339.5331 105.4228 13.0870 51.6296 536505.2394 -17.8569 -17.9444 PRESSURE: 29360 -198.098 -16.1225 30.9878 -52.9254 -185.215 -37.59 8.14212 21.6531 43.9246 GPRESSURE: 29360 -161.594 2.4785 19.1726 -133.765 -148.044 -45.4054 9.59527 -46.9727 95.2326 PRESSAVG: 29360 -107.978 75.2335 -11.7607 52.4693 -22.5199 -124.495 0.597653 -67.5372 98.7259 GPRESSAVG: 29360 -108.302 75.3925 -6.6634 47.5891 -26.5366 -120.722 5.44964 -67.2675 102.785 TIMING: 29360 CPU: 76.7836, 0.00254358/step Wall: 76.7836, 0.00254358/step, 2.8262e-05 hours remaining, 200.906250 MB of memory in use. ENERGY: 29360 322.3104 992.7248 1748.8983 54.1708 -263735.6197 31028.8903 78.6107 0.0000 12159.5508 -217350.4635 105.2662 -229510.0143 -217310.5526 105.3155 -113.1296 -71.4686 536667.7776 -10.5905 -10.6846 PRESSURE: 29400 -80.5226 5.33793 -69.7716 -37.1183 -24.2367 -76.0755 -119.123 -24.411 -15.7189 GPRESSURE: 29400 -89.0453 -15.7182 -12.8742 7.69192 49.2725 -123.611 -122.147 9.14857 31.7403 PRESSAVG: 29400 -23.8081 19.3963 67.3359 -19.2078 -14.3772 -61.4161 24.4273 1.3385 57.6672 GPRESSAVG: 29400 -23.2111 14.7098 65.282 -12.0133 -12.3745 -59.3156 24.8177 0.84249 55.5579 TIMING: 29400 CPU: 76.8856, 0.00254875/step Wall: 76.8856, 0.00254875/step, 0 hours remaining, 200.906250 MB of memory in use. ENERGY: 29400 320.8957 994.9633 1754.8459 47.5315 -263832.2233 31065.7412 77.0316 0.0000 12224.7435 -217346.4707 105.8305 -229571.2141 -217307.0372 105.2546 -40.1594 -2.6775 536795.4053 6.4940 6.6574 TCL: Setting parameter langevintemp to 108 TCL: Setting parameter langevinpistontemp to 108 TCL: Running for 600 steps PRESSURE: 29400 -81.6535 6.19138 -72.1881 -36.2648 -22.9252 -76.1663 -121.539 -24.5021 -17.7873 GPRESSURE: 29400 -89.0951 -15.9673 -12.8281 7.44285 49.4932 -123.431 -122.101 9.32832 31.6822 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 29400 320.8957 994.9633 1754.8459 47.5315 -263832.2235 31065.7412 77.0316 0.0000 12224.3771 -217346.8371 105.8274 -229571.2143 -217307.9933 105.8274 -40.7887 -2.6399 536795.4053 -40.7887 -2.6399 PRESSURE: 29440 -211.957 -0.723387 49.2114 -41.8076 42.6634 -112.831 33.8902 -87.6671 -289.955 GPRESSURE: 29440 -190.619 3.24277 47.6969 -9.02026 37.7494 -105.609 47.7062 -137.777 -192.575 PRESSAVG: 29440 -29.3174 5.34446 36.2259 -29.3467 46.9721 -6.54503 -5.81648 31.0485 -1.22156 GPRESSAVG: 29440 -32.3417 12.2284 41.763 -29.3347 48.1723 -14.7671 -6.35472 31.2197 -0.311168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29440 CPU: 76.9932, 0.00254504/step Wall: 76.9932, 0.00254504/step, 0.000395896 hours remaining, 200.906250 MB of memory in use. ENERGY: 29440 320.1038 1010.9008 1753.1484 46.6609 -263527.1895 30776.4575 78.9500 0.0000 12182.7230 -217358.2452 105.4668 -229540.9682 -217319.7885 105.5175 -153.0828 -115.1481 537022.3615 5.4777 5.1731 PRESSURE: 29480 175.11 51.5503 -125.154 20.9729 -53.6824 159.331 -76.2507 162.767 78.3454 GPRESSURE: 29480 200.799 26.2658 -83.182 27.9975 -16.296 139.979 -55.5609 129.142 126.705 PRESSAVG: 29480 15.4015 -41.5261 34.4628 -83.5725 21.3578 -67.3757 68.7487 -60.1419 -30.3833 GPRESSAVG: 29480 20.1726 -42.4619 27.0375 -86.0259 17.925 -61.5226 71.1451 -59.9406 -31.7765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29480 CPU: 77.0948, 0.00253788/step Wall: 77.0948, 0.00253788/step, 0.000366583 hours remaining, 200.906250 MB of memory in use. ENERGY: 29480 321.8811 1004.7524 1767.3604 44.9157 -263853.3995 31193.6647 78.9163 0.0000 12091.5828 -217350.3261 104.6778 -229441.9089 -217312.4675 105.1517 66.5909 103.7358 536371.9412 2.1253 2.1070 PRESSURE: 29520 41.5892 63.6272 124.8 60.9006 -53.6956 -139.569 182.603 -155.446 111.209 GPRESSURE: 29520 96.4884 40.5269 135.325 32.3866 -76.3506 -95.874 167.598 -187.833 195.688 PRESSAVG: 29520 -17.4168 -4.96703 38.168 -23.4853 -29.4593 -29.4609 93.572 -31.2215 61.3277 GPRESSAVG: 29520 -18.8685 -3.01027 38.3737 -24.8428 -28.6134 -30.1346 88.96 -38.0029 62.0983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29520 CPU: 77.1965, 0.00254416/step Wall: 77.1965, 0.00254416/step, 0.000339221 hours remaining, 200.906250 MB of memory in use. ENERGY: 29520 302.0577 1002.3083 1774.9486 47.6164 -263918.7861 31194.8224 78.6211 0.0000 12181.5030 -217336.9085 105.4562 -229518.4115 -217299.0317 105.3568 33.0343 71.9418 536589.7925 4.8172 4.8721 PRESSURE: 29560 42.8314 -51.8604 22.6867 -2.21691 -194.709 -41.4211 102.072 -38.407 -44.8661 GPRESSURE: 29560 102.737 -88.0823 15.1144 -2.02099 -169.1 -39.7137 53.6449 -40.5806 -17.9011 PRESSAVG: 29560 39.0712 -9.44909 -6.71893 19.7971 -61.7811 -73.8546 54.6734 -86.1166 -9.98208 GPRESSAVG: 29560 40.0035 -0.918518 -3.14635 14.2833 -65.8088 -72.2626 54.7349 -78.6534 -7.8742 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29560 CPU: 77.2983, 0.00254522/step Wall: 77.2983, 0.00254522/step, 0.000311083 hours remaining, 200.906250 MB of memory in use. ENERGY: 29560 318.4727 1002.4969 1755.6858 49.8241 -263607.2012 30919.2377 76.2667 0.0000 12177.7549 -217307.4623 105.4238 -229485.2172 -217269.2257 105.6474 -65.5812 -28.0881 536551.0270 -10.8973 -11.2265 PRESSURE: 29600 -164.693 27.8255 94.842 81.7365 -241.532 -209.777 218.034 -169.195 -36.3087 GPRESSURE: 29600 -138.476 -8.53784 47.9699 78.361 -188.867 -244.743 181.652 -120.134 0.163534 PRESSAVG: 29600 60.3203 2.70725 51.2037 55.3044 -81.9338 -115.703 161.471 -96.0637 14.1729 GPRESSAVG: 29600 60.3981 -2.0793 46.412 59.5004 -80.597 -116.505 163.874 -102.45 13.079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29600 CPU: 77.4001, 0.00254454/step Wall: 77.4001, 0.00254454/step, 0.000282727 hours remaining, 200.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29600 316.4349 1017.1488 1757.3032 48.8179 -263711.8842 30937.8036 73.3657 0.0000 12259.0932 -217301.9169 106.1279 -229561.0102 -217261.8709 105.6552 -147.5114 -109.0601 537102.7922 -2.4802 -2.3733 PRESSURE: 29640 -20.0677 63.8311 77.2712 94.0766 -141.056 -152.917 187.877 -113.792 -34.9988 GPRESSURE: 29640 7.71148 68.5232 74.5501 23.4278 -49.6552 -132.902 222.462 -97.7283 -36.2101 PRESSAVG: 29640 -42.6265 -13.7162 73.4871 30.4874 0.861094 -149.043 192.167 -106.064 38.366 GPRESSAVG: 29640 -40.643 -13.6541 78.2092 27.9761 4.41174 -144.026 192.264 -105.612 33.1029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29640 CPU: 77.5019, 0.00254434/step Wall: 77.5019, 0.00254434/step, 0.000254434 hours remaining, 200.914062 MB of memory in use. ENERGY: 29640 333.1575 996.4766 1751.8473 45.1443 -263817.9719 31097.3050 73.5621 0.0000 12232.8092 -217287.6698 105.9004 -229520.4791 -217246.4040 105.5916 -65.3741 -26.0513 536908.3410 -1.1331 -1.0428 PRESSURE: 29680 -25.9024 -26.4028 21.6301 -19.1198 -121.336 -90.3304 66.9687 -69.8786 -8.87144 GPRESSURE: 29680 8.73547 -57.1885 29.5647 36.4587 -95.8084 -74.7106 63.9896 -71.5923 44.0631 PRESSAVG: 29680 -27.2699 24.2801 40.8195 55.2175 23.1941 -100.579 116.066 -71.9911 38.7961 GPRESSAVG: 29680 -23.4414 22.551 39.0241 58.0975 17.0794 -106.406 109.608 -77.1144 40.5306 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29680 CPU: 77.6036, 0.00254369/step Wall: 77.6036, 0.00254369/step, 0.000226106 hours remaining, 200.914062 MB of memory in use. ENERGY: 29680 319.6762 995.5176 1760.9152 47.2473 -263720.4431 31023.9591 74.2654 0.0000 12194.5467 -217304.3157 105.5691 -229498.8624 -217264.3767 105.8292 -52.0365 -14.3366 536838.7180 11.5735 11.3895 PRESSURE: 29720 -38.6819 4.42079 4.95201 -40.1088 -88.2422 -66.1556 51.0347 -55.3494 -119.858 GPRESSURE: 29720 -8.71519 -11.5169 37.9869 -36.7501 -63.9681 -48.642 34.5689 -68.363 -61.9834 PRESSAVG: 29720 30.657 105.67 33.2636 69.5261 -59.34 -95.5832 75.2173 -75.2699 58.8415 GPRESSAVG: 29720 23.4387 101.98 35.8386 68.093 -55.166 -97.1531 76.4665 -68.6792 61.8797 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29720 CPU: 77.7053, 0.00254102/step Wall: 77.7053, 0.00254102/step, 0.000197635 hours remaining, 200.914062 MB of memory in use. ENERGY: 29720 306.6659 986.4489 1756.0992 48.9147 -263765.9777 31031.9732 75.5456 0.0000 12230.8684 -217329.4619 105.8836 -229560.3303 -217291.8200 105.5052 -82.2606 -44.8889 536381.4515 10.0528 10.0508 PRESSURE: 29760 113.475 16.8841 64.5939 30.2446 12.2963 -86.9831 122.656 -108.336 142.298 GPRESSURE: 29760 155.384 43.2889 54.1846 79.1222 43.2515 -113.151 105.044 -9.23555 184.52 PRESSAVG: 29760 78.0986 -31.5879 7.91304 -44.3295 -96.1419 -121.382 59.6845 -128.556 45.1051 GPRESSAVG: 29760 78.4026 -36.1814 9.44953 -38.3018 -93.8853 -126.21 61.1183 -121.136 42.1088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29760 CPU: 77.807, 0.00254352/step Wall: 77.807, 0.00254352/step, 0.000169568 hours remaining, 200.914062 MB of memory in use. ENERGY: 29760 324.0265 1031.5612 1753.4570 46.9976 -263969.7001 31195.5896 79.8682 0.0000 12208.9778 -217329.2221 105.6941 -229538.1998 -217290.8648 105.4872 89.3567 127.7186 535815.3697 9.0206 8.8754 PRESSURE: 29800 -310.183 -74.9182 -68.8248 -64.2733 -155.641 -86.2732 -18.693 -127.943 -259.953 GPRESSURE: 29800 -243.66 -36.7716 -96.7258 -29.8878 -119.508 -43.5739 15.4235 -139.135 -247.336 PRESSAVG: 29800 -49.1202 61.5539 -27.4604 75.4766 -9.976 -68.247 23.0735 -102.572 14.1681 GPRESSAVG: 29800 -49.54 72.9013 -21.3879 71.7188 -11.2557 -61.5304 22.5452 -108.611 14.8917 TIMING: 29800 CPU: 77.9083, 0.00253247/step Wall: 77.9083, 0.00253247/step, 0.000140693 hours remaining, 200.914062 MB of memory in use. ENERGY: 29800 328.3937 1000.7899 1750.4337 52.3465 -263333.5742 30699.7634 76.6548 0.0000 12153.9249 -217271.2674 105.2175 -229425.1923 -217229.8152 105.4192 -241.9256 -203.5012 537068.4670 -14.9760 -15.3014 PRESSURE: 29840 13.0276 31.08 23.865 45.5515 -111.048 -104.345 48.5849 -179.302 -207.997 GPRESSURE: 29840 38.6725 41.8148 47.6472 -4.54169 -88.4692 -89.2586 58.7594 -171.627 -139.27 PRESSAVG: 29840 -42.7704 -96.2007 5.29044 -89.3902 36.6894 -103.593 39.7414 -158.435 19.4923 GPRESSAVG: 29840 -40.4 -108.45 -4.44654 -86.012 34.1692 -101.345 42.6578 -154.909 19.9515 TIMING: 29840 CPU: 78.0101, 0.00254406/step Wall: 78.0101, 0.00254406/step, 0.000113069 hours remaining, 200.914062 MB of memory in use. ENERGY: 29840 319.3339 1016.5906 1742.9675 50.4200 -263645.1582 30903.0186 77.8302 0.0000 12242.5532 -217292.4441 105.9847 -229534.9973 -217255.9282 105.8760 -102.0059 -63.0223 536126.1307 4.4704 4.5736 PRESSURE: 29880 -63.2105 71.0669 -91.7582 107.185 57.4751 3.58925 -42.8574 -63.8392 132.997 GPRESSURE: 29880 -0.598973 117.625 -124.155 78.2517 128.14 -17.4529 37.4226 -33.8048 119.374 PRESSAVG: 29880 53.7228 21.1338 21.0985 42.6131 -68.5268 21.5462 59.6409 -51.2686 15.5803 GPRESSAVG: 29880 50.5087 27.4445 21.963 39.6936 -63.2889 22.9473 59.7636 -55.8438 14.2565 TIMING: 29880 CPU: 78.1119, 0.00254526/step Wall: 78.1119, 0.00254526/step, 8.4842e-05 hours remaining, 200.914062 MB of memory in use. ENERGY: 29880 310.2285 1012.9280 1741.7304 48.1541 -263836.7585 31026.8688 82.5566 0.0000 12307.4923 -217306.7999 106.5469 -229614.2922 -217267.3819 105.6005 42.4204 82.3050 535779.2256 0.2588 0.4921 PRESSURE: 29920 102.805 -29.1293 95.2674 18.2653 -75.4202 -101.908 154.338 -111.4 -74.3326 GPRESSURE: 29920 162.164 -15.9587 77.153 36.7464 -68.0254 -67.6936 146.476 -54.5521 -27.8276 PRESSAVG: 29920 113.371 -74.4312 -53.3643 -33.8286 -57.0676 -64.6541 -7.99893 -105.632 -21.2514 GPRESSAVG: 29920 116.461 -72.7858 -55.2349 -38.4533 -56.2832 -71.7606 -12.3289 -95.5931 -24.6517 TIMING: 29920 CPU: 78.2139, 0.00254953/step Wall: 78.2139, 0.00254952/step, 5.66561e-05 hours remaining, 200.914062 MB of memory in use. ENERGY: 29920 329.2876 1012.8966 1741.0616 51.6939 -263801.4283 31038.4422 77.2134 0.0000 12266.4292 -217284.4039 106.1914 -229550.8331 -217245.5797 105.9388 -15.6492 22.1037 536073.1022 11.6841 11.8420 PRESSURE: 29960 -25.7605 -135.808 29.4836 -85.4654 -117.848 -21.5241 14.1609 2.47103 -88.241 GPRESSURE: 29960 -5.54619 -153.463 60.2013 -43.1077 -54.5406 56.0239 32.1082 -86.7562 -49.4188 PRESSAVG: 29960 56.7332 -4.0358 118.488 48.274 -87.3777 1.37151 143.994 14.7783 -0.0482256 GPRESSAVG: 29960 52.5901 -7.71675 121.064 53.3357 -87.5877 6.94704 146.874 4.60369 4.20599 TIMING: 29960 CPU: 78.3161, 0.00255445/step Wall: 78.3161, 0.00255445/step, 2.83827e-05 hours remaining, 200.914062 MB of memory in use. ENERGY: 29960 316.3452 1008.1957 1751.7054 43.6032 -263655.9587 30959.0416 77.6555 0.0000 12185.9549 -217313.4572 105.4947 -229499.4121 -217276.1628 105.6922 -77.2833 -36.5019 536560.5572 -10.2309 -10.2639 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES PRESSURE: 30000 -69.8249 -82.6474 59.785 -44.5232 -76.1151 -102.572 32.5746 -73.7962 62.7574 GPRESSURE: 30000 -17.4773 -71.8441 18.7322 -26.1678 -20.1304 -82.8314 30.1144 -54.5457 71.7174 PRESSAVG: 30000 129.968 -38.718 -0.930369 6.92872 -78.2708 -36.0934 -30.6476 -8.1702 -52.6546 GPRESSAVG: 30000 134.43 -44.1789 -9.49247 10.6993 -81.119 -37.7267 -28.2224 -6.47284 -55.3612 TIMING: 30000 CPU: 78.4317, 0.00289126/step Wall: 78.4317, 0.00289126/step, 0 hours remaining, 200.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 305.1489 1021.2228 1750.6302 47.5755 -263793.9978 31043.6012 77.7998 0.0000 12262.7919 -217285.2276 106.1599 -229548.0194 -217244.4687 105.9825 -27.7275 11.3699 536432.5003 -0.3190 -0.6833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 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 -67.6687 -82.5131 59.5233 -44.3888 -75.119 -102.459 32.313 -73.6836 62.7999 GPRESSURE: 30000 -17.2531 -71.8809 18.7751 -26.2046 -20.1947 -82.787 30.1574 -54.5011 71.9552 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 305.1489 1021.2228 1750.6302 47.5755 -263793.9966 31043.6010 77.7998 0.0000 12262.4200 -217285.5984 106.1567 -229548.0184 -217246.7998 106.1567 -26.6626 11.5025 536432.5003 -26.6626 11.5025 PRESSURE: 30040 78.7465 -36.4589 47.6458 -29.7442 -187.811 -36.5811 63.5784 6.26677 -135.693 GPRESSURE: 30040 108.666 -69.7332 61.0641 -11.114 -150.378 -55.1118 9.35308 8.34335 -77.5986 PRESSAVG: 30040 29.6335 -34.3455 94.4575 -9.32501 -54.45 -107.796 87.0132 -71.9533 44.4549 GPRESSAVG: 30040 26.9302 -27.8661 99.1207 -17.8757 -51.9327 -111.418 83.222 -71.6275 44.2631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30040 CPU: 78.5459, 0.00254926/step Wall: 78.5459, 0.00254926/step, 0.000396552 hours remaining, 200.917969 MB of memory in use. ENERGY: 30040 317.6070 1009.4079 1761.8523 51.0712 -263759.1647 30993.1961 80.0293 0.0000 12253.6688 -217292.3322 106.0810 -229546.0010 -217253.0584 105.9867 -81.5860 -39.7700 536311.6037 6.5461 6.4202 PRESSURE: 30080 25.3618 23.3619 134.874 35.773 -39.8226 -133.32 159.094 -74.8125 -122.773 GPRESSURE: 30080 43.497 49.4976 121.454 3.76771 -21.2391 -156.905 152.355 -17.3169 -46.1587 PRESSAVG: 30080 83.1702 -17.8662 38.0956 -9.84886 -52.1499 -90.6458 63.1687 -39.9228 -35.3225 GPRESSAVG: 30080 82.2193 -20.8396 44.6235 -9.45785 -56.4957 -85.4825 62.6744 -41.4879 -29.7687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30080 CPU: 78.6481, 0.00255428/step Wall: 78.6481, 0.00255428/step, 0.000368952 hours remaining, 200.917969 MB of memory in use. ENERGY: 30080 324.3329 992.7350 1755.4979 59.3972 -263711.5269 31027.8554 78.6006 0.0000 12179.7608 -217293.3470 105.4411 -229473.1078 -217254.9700 105.7728 -45.7444 -7.9670 536570.7327 -1.4341 -1.3483 PRESSURE: 30120 -34.0949 15.3587 86.0822 16.6306 -171.027 -87.6217 84.2155 -54.7416 -56.2109 GPRESSURE: 30120 11.7318 19.194 97.6406 38.9397 -154.338 -34.7976 102.527 -39.5241 6.2173 PRESSAVG: 30120 78.4785 -1.22644 57.5073 0.980839 -21.0658 -157.631 62.0814 -111.852 -13.5584 GPRESSAVG: 30120 81.3674 0.650351 51.3579 4.75129 -26.7388 -160.673 62.4886 -109.165 -11.1265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30120 CPU: 78.7501, 0.00255054/step Wall: 78.7501, 0.00255054/step, 0.000340071 hours remaining, 200.917969 MB of memory in use. ENERGY: 30120 326.6763 1009.8346 1749.3576 47.5419 -263635.9811 30961.3234 72.9939 0.0000 12196.9751 -217271.2782 105.5902 -229468.2533 -217233.6511 105.8712 -87.1110 -45.4628 536802.1684 14.6181 14.5007 PRESSURE: 30160 20.1247 2.50706 7.49204 -11.532 107.658 -43.2095 61.8857 -52.3816 -114.518 GPRESSURE: 30160 65.4471 33.551 22.9219 -34.9766 144.167 -45.3147 65.6381 -54.7895 -90.0195 PRESSAVG: 30160 32.535 36.929 73.4928 36.3287 -15.7151 -119.303 101.196 -107.458 -29.8928 GPRESSAVG: 30160 29.3808 43.9438 76.0634 33.091 -13.413 -112.118 103.622 -112.493 -28.8838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30160 CPU: 78.8522, 0.00255104/step Wall: 78.8522, 0.00255104/step, 0.000311794 hours remaining, 200.917969 MB of memory in use. ENERGY: 30160 319.5539 996.2182 1749.1069 47.3662 -263664.6571 31031.1506 73.4409 0.0000 12188.0180 -217259.8024 105.5126 -229447.8205 -217221.6850 105.7405 4.4216 39.8647 536670.1299 -4.3576 -4.3054 PRESSURE: 30200 153.96 -37.43 -3.55047 -69.1174 -23.0144 -176.86 95.509 -167.313 224.773 GPRESSURE: 30200 183.237 -22.1296 24.7887 -44.9281 29.7472 -197.32 84.1691 -91.7001 262.92 PRESSAVG: 30200 6.75676 42.9209 3.49645 22.0716 45.0599 -60.6637 82.0035 -61.9524 -46.9628 GPRESSAVG: 30200 5.98663 35.7873 5.70593 21.3154 45.1515 -66.0793 76.1745 -60.2505 -46.7074 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30200 CPU: 78.9541, 0.00254895/step Wall: 78.9541, 0.00254895/step, 0.000283216 hours remaining, 200.917969 MB of memory in use. ENERGY: 30200 324.4993 985.3788 1763.2849 51.0734 -263987.8851 31234.3531 81.7850 0.0000 12293.8848 -217253.6257 106.4291 -229547.5105 -217213.2270 106.3006 118.5731 158.6347 536217.5650 1.6179 1.4769 PRESSURE: 30240 -66.6117 16.5178 169.752 -3.63331 -50.5202 69.7404 258.336 81.0851 -243.239 GPRESSURE: 30240 -33.6883 -36.9457 206.631 14.9322 0.735104 100.304 251.497 122.139 -205.906 PRESSAVG: 30240 4.12368 -22.4607 61.0571 -58.8887 -38.2576 -50.1014 149.564 -40.0969 32.2422 GPRESSAVG: 30240 6.55938 -23.6458 62.5018 -54.1117 -38.3252 -50.0607 151.22 -41.4002 30.2416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30240 CPU: 79.0558, 0.00254293/step Wall: 79.0558, 0.00254293/step, 0.000254293 hours remaining, 200.917969 MB of memory in use. ENERGY: 30240 329.3128 1005.0698 1743.5855 48.2597 -263581.9523 30848.6505 79.0653 0.0000 12285.9767 -217242.0320 106.3606 -229528.0087 -217203.7750 106.0855 -120.1235 -79.6198 536498.1503 -0.6306 -0.5081 PRESSURE: 30280 163.015 1.37743 -47.8242 1.06049 -176.665 -72.3851 62.0292 -22.7505 113.522 GPRESSURE: 30280 180.883 13.9755 -92.6938 39.6682 -116.564 -51.5501 78.6891 -58.1214 157.235 PRESSAVG: 30280 48.8514 20.7295 17.0619 23.1807 -39.5564 -45.7292 115.428 -7.79475 13.9594 GPRESSAVG: 30280 50.1931 27.1087 13.3804 22.8176 -36.2787 -47.0971 115.278 -2.51203 9.53732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30280 CPU: 79.1576, 0.00254389/step Wall: 79.1576, 0.00254389/step, 0.000226123 hours remaining, 200.917969 MB of memory in use. ENERGY: 30280 316.4754 1026.9683 1767.1125 48.8108 -263790.7678 31058.8365 80.0749 0.0000 12279.6650 -217212.8244 106.3060 -229492.4894 -217174.9129 106.2441 33.2908 73.8515 535793.8612 7.7515 7.8172 PRESSURE: 30320 2.72292 -46.3399 36.9643 -27.6863 81.3744 -0.1255 170.541 26.9101 -17.3358 GPRESSURE: 30320 16.5483 -34.8295 -7.86275 -34.817 142.852 -12.3481 182.523 37.6465 24.1523 PRESSAVG: 30320 80.9298 18.9274 70.9849 19.0415 -42.803 -31.5741 193.493 5.89643 34.5605 GPRESSAVG: 30320 79.3852 16.5109 72.4565 17.4197 -41.6033 -32.292 194.18 1.637 34.9754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30320 CPU: 79.2595, 0.00254843/step Wall: 79.2595, 0.00254843/step, 0.000198211 hours remaining, 200.917969 MB of memory in use. ENERGY: 30320 336.7802 1033.0761 1744.9000 47.1477 -263686.1485 30983.8374 80.6596 0.0000 12272.9604 -217186.7869 106.2480 -229459.7473 -217149.9117 106.4121 22.2538 61.1843 536258.7062 24.2291 24.2524 PRESSURE: 30360 -27.7226 27.0037 67.8084 66.8546 -49.1533 -73.2822 189.969 -87.1062 -171.754 GPRESSURE: 30360 11.1911 57.3 61.2483 20.2836 -20.1007 -62.4373 221.16 -107.269 -124.099 PRESSAVG: 30360 38.3412 -37.1409 12.4125 -2.05378 -40.7972 -76.9515 138.145 -71.5125 -32.014 GPRESSAVG: 30360 34.6342 -38.1223 11.004 -8.43393 -40.8912 -76.0378 138.263 -68.0316 -27.7243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30360 CPU: 79.3617, 0.00255497/step Wall: 79.3617, 0.00255497/step, 0.000170331 hours remaining, 200.917969 MB of memory in use. ENERGY: 30360 309.7823 1050.2707 1741.6629 53.9389 -263545.5325 30887.4619 79.2882 0.0000 12222.9419 -217200.1857 105.8149 -229423.1276 -217161.3773 106.2552 -82.8765 -44.3362 536519.7289 -11.4900 -11.3271 PRESSURE: 30400 40.3829 86.625 -32.4357 134.266 -144.096 47.3402 54.8285 54.8159 -93.6534 GPRESSURE: 30400 71.0248 111.854 -38.4749 177.642 -99.7181 79.6666 33.4876 77.5784 -57.445 PRESSAVG: 30400 87.3863 33.8044 35.3705 76.7058 -25.8362 28.0586 142.672 28.002 -68.8646 GPRESSAVG: 30400 93.9444 39.5522 34.7068 75.8642 -29.0597 29.1731 145.43 24.4139 -70.5928 TIMING: 30400 CPU: 79.4637, 0.0025486/step Wall: 79.4637, 0.0025486/step, 0.000141589 hours remaining, 200.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30400 320.2679 1020.2045 1771.7270 51.0342 -263720.3470 30930.7866 76.1746 0.0000 12320.6668 -217229.4854 106.6610 -229550.1522 -217189.9826 106.2947 -65.7888 -28.7128 536051.7665 -2.4382 -1.9027 PRESSURE: 30440 46.0324 -109.76 28.1553 -73.9391 -75.6864 -130.013 98.3038 -116.478 -123.623 GPRESSURE: 30440 77.8866 -162.25 10.0279 -24.0016 -39.1651 -176.868 81.2241 -91.9138 -73.859 PRESSAVG: 30440 91.1494 -23.4586 -38.9556 18.1683 -12.0792 -105.588 41.0489 -97.6859 -28.8979 GPRESSAVG: 30440 90.2867 -26.4914 -40.9951 25.186 -10.9659 -109.854 37.7182 -93.1011 -29.5589 TIMING: 30440 CPU: 79.5656, 0.00254739/step Wall: 79.5656, 0.00254739/step, 0.000113217 hours remaining, 200.917969 MB of memory in use. ENERGY: 30440 326.2899 1019.0925 1775.3771 46.2839 -263696.8585 30962.0984 74.1370 0.0000 12279.9422 -217213.6375 106.3084 -229493.5798 -217174.0024 106.3126 -51.0923 -11.7125 536300.1969 16.7241 16.5873 PRESSURE: 30480 -54.3643 8.79479 38.1269 66.7013 -45.8444 -158.843 37.7771 -132.81 -170.95 GPRESSURE: 30480 -11.7463 -0.748498 35.134 68.8319 -24.2979 -95.2888 -47.0481 -160.136 -116.119 PRESSAVG: 30480 114.606 -60.0149 50.5449 -16.5237 -60.8323 -50.9416 92.43 -30.1958 -83.4259 GPRESSAVG: 30480 112.745 -61.948 51.6002 -20.0777 -60.753 -38.1611 92.9545 -43.2722 -82.3676 TIMING: 30480 CPU: 79.667, 0.00253466/step Wall: 79.667, 0.00253466/step, 8.44887e-05 hours remaining, 200.917969 MB of memory in use. ENERGY: 30480 317.2171 1033.5480 1752.2060 50.8732 -263630.5612 30931.9951 78.5975 0.0000 12289.3522 -217176.7722 106.3899 -229466.1244 -217137.6207 106.7058 -90.3864 -50.7209 536307.9359 -9.8842 -10.1251 PRESSURE: 30520 29.5928 -67.3057 94.1816 6.26788 -9.90355 -68.2485 54.4826 -30.0841 7.52554 GPRESSURE: 30520 52.3803 -110.182 118.878 44.406 35.0052 -69.3978 32.3338 1.13084 53.4396 PRESSAVG: 30520 27.5051 -24.7684 45.0719 54.347 -26.3214 -94.8809 22.6155 -60.9021 -38.351 GPRESSAVG: 30520 26.9515 -22.3261 40.6004 52.9813 -21.2125 -106.31 24.8512 -51.536 -43.734 TIMING: 30520 CPU: 79.7693, 0.00255756/step Wall: 79.7693, 0.00255756/step, 5.68347e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 30520 324.6497 1033.2117 1761.2363 45.9946 -263731.3993 31037.0871 80.6320 0.0000 12246.3636 -217202.2242 106.0177 -229448.5878 -217163.6474 106.3725 9.0716 46.9417 535825.7375 -12.3891 -12.6650 PRESSURE: 30560 197.93 48.7233 11.5894 40.1846 26.4381 -110.662 -35.9709 -107.378 -114.359 GPRESSURE: 30560 223.044 16.24 67.0668 63.7216 50.863 -54.3421 0.92255 -90.985 -48.126 PRESSAVG: 30560 49.0118 -5.97198 91.3812 22.3474 38.6556 -87.4753 43.2595 -69.7816 -88.5472 GPRESSAVG: 30560 45.7752 -12.477 98.9757 28.0621 38.626 -84.7158 42.1814 -71.7608 -85.911 TIMING: 30560 CPU: 79.8715, 0.00255473/step Wall: 79.8715, 0.00255473/step, 2.83859e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 30560 337.2725 1046.8807 1750.1808 49.5623 -263852.2703 31116.6812 81.5574 0.0000 12293.0179 -217177.1175 106.4216 -229470.1354 -217135.8720 106.2557 36.6697 75.2602 535622.8212 -0.2933 -0.5033 PRESSURE: 30600 -9.28564 -13.1177 49.4519 -69.9978 11.0309 -32.1808 -29.9675 -82.8541 -45.5416 GPRESSURE: 30600 36.9429 -11.4883 8.80763 -87.968 63.726 -4.93579 -43.3686 -78.2884 -35.7154 PRESSAVG: 30600 31.8763 45.1747 50.0527 4.87591 13.2828 -58.1436 -8.74226 -81.5113 -52.8644 GPRESSAVG: 30600 34.5161 47.2991 52.5223 5.40752 11.2808 -58.7491 -10.6999 -78.0726 -53.9064 TIMING: 30600 CPU: 79.9733, 0.0025449/step Wall: 79.9733, 0.0025449/step, 0 hours remaining, 200.925781 MB of memory in use. ENERGY: 30600 319.5507 1018.2322 1762.6497 51.6420 -263606.1995 30953.0729 79.4456 0.0000 12259.7980 -217161.8083 106.1340 -229421.6063 -217123.5730 106.3264 -14.5988 21.6512 535925.4193 -2.5684 -2.7032 TCL: Setting parameter langevintemp to 110 TCL: Setting parameter langevinpistontemp to 110 TCL: Running for 600 steps PRESSURE: 30600 -9.32736 -13.9172 48.4553 -70.7976 9.96837 -33.7445 -30.9644 -84.4179 -46.2361 GPRESSURE: 30600 37.2962 -11.4294 8.60712 -87.9094 63.7116 -4.79393 -43.5694 -78.1466 -35.7456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 30600 319.5507 1018.2322 1762.6497 51.6420 -263606.1990 30953.0729 79.4456 0.0000 12259.4253 -217162.1806 106.1308 -229421.6059 -217124.2523 106.1308 -15.1984 21.7541 535925.4193 -15.1984 21.7541 PRESSURE: 30640 -81.7363 88.3207 121.679 70.157 -69.8294 37.4193 35.63 9.67284 -32.8532 GPRESSURE: 30640 -26.9349 53.4594 166.856 58.6993 -45.9059 1.18268 2.67546 27.656 2.98618 PRESSAVG: 30640 17.0236 19.1764 26.607 -17.8212 -12.4195 -27.384 -60.279 -74.6302 -4.7165 GPRESSAVG: 30640 16.1411 19.2697 26.3504 -20.4714 -15.2829 -24.6703 -62.0969 -76.9988 -0.893927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30640 CPU: 80.0806, 0.00253959/step Wall: 80.0806, 0.00253959/step, 0.000395047 hours remaining, 200.925781 MB of memory in use. ENERGY: 30640 331.9498 1008.9440 1763.6670 45.2306 -263670.3713 30956.3432 79.1788 0.0000 12355.9555 -217129.1023 106.9665 -229485.0578 -217093.0656 106.7568 -61.4730 -23.2849 536088.7507 -0.0375 -0.0119 PRESSURE: 30680 176.217 -2.99193 66.0453 4.12019 -5.22061 -80.7809 -5.29609 -118.259 36.4555 GPRESSURE: 30680 227.508 -5.9333 65.4459 -40.2154 30.9341 -88.8164 -52.9886 -126.379 68.766 PRESSAVG: 30680 8.32202 -44.3794 193.151 -49.7075 -30.2304 -28.5434 115.497 -52.5445 43.9767 GPRESSAVG: 30680 13.835 -44.6157 187.701 -47.4973 -32.7406 -30.716 114.533 -50.3092 41.1798 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30680 CPU: 80.1818, 0.00252947/step Wall: 80.1818, 0.00252947/step, 0.000365368 hours remaining, 200.925781 MB of memory in use. ENERGY: 30680 318.8625 1028.4233 1754.0741 49.2690 -263754.5231 31024.3438 75.3284 0.0000 12403.7039 -217100.5180 107.3798 -229504.2220 -217061.9218 107.0025 69.1506 109.0693 535827.0805 7.3561 7.4247 PRESSURE: 30720 18.023 35.9399 42.2287 57.0967 82.6638 28.7853 64.0851 -12.5851 -78.693 GPRESSURE: 30720 22.9337 25.5275 54.393 45.065 128.336 60.9152 13.728 16.7734 -23.1034 PRESSAVG: 30720 69.4098 22.6793 2.42337 31.7215 11.0419 -16.2421 -19.8957 -62.1729 -33.9308 GPRESSAVG: 30720 67.2723 25.1739 6.85436 24.4386 14.6512 -16.0818 -18.0996 -58.8699 -34.4719 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30720 CPU: 80.2837, 0.00254598/step Wall: 80.2837, 0.00254598/step, 0.000339464 hours remaining, 200.925781 MB of memory in use. ENERGY: 30720 324.0805 1002.3557 1766.4320 55.0990 -263678.0092 30994.5298 76.6997 0.0000 12336.5666 -217122.2458 106.7986 -229458.8124 -217084.5402 107.1278 7.3313 42.7222 536018.6189 15.5070 15.8172 PRESSURE: 30760 49.3701 0.876348 22.2317 67.5646 -170.358 -87.3386 101.607 -103.018 -112.784 GPRESSURE: 30760 81.5524 -61.6239 52.5426 48.9719 -122.074 -38.7506 142.905 -152.699 -74.7813 PRESSAVG: 30760 3.33509 55.4033 42.3689 92.8943 40.2666 -58.1038 91.0832 -83.3662 -28.0603 GPRESSAVG: 30760 3.18928 50.3583 37.5302 101.623 41.4626 -56.1054 93.8353 -93.6766 -28.885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30760 CPU: 80.3855, 0.00254486/step Wall: 80.3855, 0.00254485/step, 0.000311038 hours remaining, 200.925781 MB of memory in use. ENERGY: 30760 322.3552 1028.5610 1755.6043 51.0214 -263599.4561 30917.7992 79.3535 0.0000 12371.2492 -217073.5123 107.0989 -229444.7615 -217033.0322 106.9342 -77.9240 -38.4342 536239.3909 5.1805 5.2556 PRESSURE: 30800 -130.355 44.5025 73.5138 164.622 27.2656 -48.9368 194.097 -11.4592 -129.904 GPRESSURE: 30800 -65.2402 64.6288 69.8238 121.247 39.9125 -72.9856 192.665 30.3091 -94.7389 PRESSAVG: 30800 82.4361 -40.5067 14.2083 58.9061 -89.1743 -122.801 122.937 -106.708 -7.25611 GPRESSAVG: 30800 83.2021 -40.606 17.2161 52.7213 -89.1337 -124.986 126.147 -98.7224 -8.52761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30800 CPU: 80.4869, 0.00253583/step Wall: 80.4869, 0.00253583/step, 0.000281759 hours remaining, 200.925781 MB of memory 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 331.2205 1007.8660 1765.2495 49.8926 -263586.0246 30956.4978 76.6503 0.0000 12328.4611 -217070.1869 106.7284 -229398.6479 -217031.6602 106.8037 -77.6647 -40.0222 536471.7972 -4.6648 -4.8198 PRESSURE: 30840 7.61221 72.9678 -7.53957 200.16 -198.944 -169.776 78.2786 -155.378 64.6955 GPRESSURE: 30840 29.3735 122.157 -60.2461 150.345 -166.292 -194.989 109.032 -133.868 138.371 PRESSAVG: 30840 -80.6852 14.3939 -11.9723 154.438 26.1615 -88.5533 82.8323 -59.8515 38.0062 GPRESSAVG: 30840 -79.6044 18.6649 -13.8488 156.745 25.0509 -87.0437 74.0703 -61.4792 38.2473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30840 CPU: 80.5882, 0.00253313/step Wall: 80.5882, 0.00253313/step, 0.000253313 hours remaining, 200.925781 MB of memory in use. ENERGY: 30840 331.9474 1028.0442 1746.5697 50.8621 -263618.5615 31025.3651 75.4976 0.0000 12354.8548 -217005.4205 106.9569 -229360.2754 -216967.2448 107.1342 -42.2120 0.4840 536937.6492 -5.5058 -5.4354 PRESSURE: 30880 -155.252 -7.48686 -58.7203 30.9763 -165.74 -128.106 -36.284 -113.96 -199.155 GPRESSURE: 30880 -155.099 0.894249 -21.879 -10.7147 -104.904 -88.8188 -28.5744 -130.622 -142.62 PRESSAVG: 30880 46.1923 -26.3784 -53.626 53.0522 -81.655 -126.635 4.57651 -115.226 69.6508 GPRESSAVG: 30880 43.6097 -26.7175 -50.5481 50.7747 -83.0693 -127.549 7.50983 -114.586 74.8247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30880 CPU: 80.6899, 0.00254297/step Wall: 80.6899, 0.00254297/step, 0.000226041 hours remaining, 200.925781 MB of memory in use. ENERGY: 30880 333.7952 1033.9283 1753.6204 52.6446 -263392.9405 30799.7577 79.4210 0.0000 12355.3673 -216984.4061 106.9614 -229339.7734 -216944.3674 107.4453 -173.3822 -134.2076 537045.8678 11.3961 11.7884 PRESSURE: 30920 132.291 73.8028 42.2173 74.4516 95.894 -142.808 66.7235 -139.25 174.331 GPRESSURE: 30920 195.579 115.52 10.878 43.0841 111.813 -128.952 10.2681 -137.596 205.433 PRESSAVG: 30920 38.3914 23.0321 14.4771 39.6494 17.0924 -106.249 34.2263 -98.0551 -54.0729 GPRESSAVG: 30920 40.6934 23.1744 13.4737 38.0165 18.2767 -104.329 34.5233 -99.4224 -57.3482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30920 CPU: 80.7909, 0.00252483/step Wall: 80.7909, 0.00252483/step, 0.000196376 hours remaining, 200.925781 MB of memory in use. ENERGY: 30920 323.3738 1039.5637 1756.9525 48.3447 -263854.8214 31184.5895 74.6530 0.0000 12400.8278 -217026.5162 107.3549 -229427.3441 -216986.4153 107.2203 134.1722 170.9415 536298.5332 0.4703 0.5406 PRESSURE: 30960 -210.545 101.87 -8.54124 65.269 -27.7342 28.9422 66.8995 -8.36412 -261.333 GPRESSURE: 30960 -160.16 62.878 -21.6196 89.9092 21.0373 -11.9481 89.7635 6.05235 -237.903 PRESSAVG: 30960 -21.3297 56.8418 -27.4286 47.8798 -26.0156 -88.4995 15.0375 -105.853 14.3967 GPRESSAVG: 30960 -24.0991 59.0376 -28.8498 48.3485 -20.5921 -94.1962 16.1156 -104.729 12.4499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30960 CPU: 80.8924, 0.00253642/step Wall: 80.8924, 0.00253642/step, 0.000169094 hours remaining, 200.925781 MB of memory in use. ENERGY: 30960 318.0866 1041.7952 1750.2103 53.2839 -263428.5663 30761.7810 73.7229 0.0000 12399.5677 -217030.1186 107.3440 -229429.6863 -216989.4963 107.2572 -166.5373 -125.6754 536459.8367 -10.9829 -10.7471 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES PRESSURE: 31000 -177.594 26.7787 40.3476 -6.09626 -150.493 119.966 82.7154 63.8445 -187.4 GPRESSURE: 31000 -129.825 -13.1091 105.865 68.3851 -118.747 101.448 53.0167 23.7448 -155.344 PRESSAVG: 31000 1.76272 44.2717 24.3433 1.32376 45.216 29.8299 88.4997 -18.9085 -25.225 GPRESSAVG: 31000 8.01466 38.7703 23.4166 10.8348 35.663 23.7832 88.2559 -18.0536 -21.885 TIMING: 31000 CPU: 81.0247, 0.00330898/step Wall: 81.0247, 0.00330898/step, 0.000183832 hours remaining, 200.925781 MB of memory in use. ENERGY: 31000 329.7726 1044.1633 1735.6232 57.7037 -263395.8488 30728.8953 75.8359 0.0000 12374.3738 -217049.4809 107.1259 -229423.8547 -217006.7613 106.9955 -171.8291 -134.6383 536345.6842 7.2513 7.2642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31040 323.53 53.4799 -32.6902 -2.57269 -94.8704 7.13954 25.4262 -24.7683 102.056 GPRESSURE: 31040 335.039 40.031 -28.1022 11.1857 -29.852 49.055 24.4469 -55.8799 138.075 PRESSAVG: 31040 39.168 87.9284 -2.87629 37.1904 -77.5556 18.1285 43.6848 -30.1491 48.6042 GPRESSAVG: 31040 36.0387 98.5286 -2.92567 26.472 -71.2565 25.2824 43.5322 -31.1077 45.0619 TIMING: 31040 CPU: 81.1335, 0.00271868/step Wall: 81.1335, 0.00271868/step, 0.00012083 hours remaining, 200.925781 MB of memory in use. ENERGY: 31040 337.5911 1018.3130 1750.1696 51.6989 -263653.0875 31044.2939 81.0355 0.0000 12353.2841 -217016.7014 106.9433 -229369.9854 -216975.9316 106.9182 110.2385 147.7542 535680.5048 3.4056 3.2814 PRESSURE: 31080 -95.6515 32.3942 8.6987 13.9071 -101.318 -0.900103 82.3552 29.0735 58.8614 GPRESSURE: 31080 -72.7654 5.88364 28.0161 32.0412 -50.1615 47.3537 91.8549 -7.0483 99.3244 PRESSAVG: 31080 68.9851 10.6083 -17.6132 -26.3645 -45.2643 -49.9203 43.8792 -48.771 -13.448 GPRESSAVG: 31080 67.8623 1.80645 -13.3961 -23.9786 -47.8635 -45.6554 39.9745 -48.5058 -10.2271 TIMING: 31080 CPU: 81.2351, 0.0025402/step Wall: 81.2351, 0.00254019/step, 8.46732e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 31080 339.1451 1038.9231 1760.7623 49.8341 -263692.4503 31005.3495 78.9559 0.0000 12419.4795 -217000.0008 107.5164 -229419.4803 -216961.9963 107.4122 -46.0360 -7.8675 535916.6319 3.4243 3.2572 PRESSURE: 31120 -78.7175 -46.2294 115.338 -29.9922 16.4643 -211.658 165.549 -170.01 140.763 GPRESSURE: 31120 -44.6883 -90.2331 55.3824 0.717752 66.285 -185.603 205.44 -179.484 158.717 PRESSAVG: 31120 -16.9407 85.3125 99.1891 66.3435 -70.0681 -80.3507 168.724 -37.9956 67.4321 GPRESSAVG: 31120 -18.093 91.725 95.3941 69.2072 -70.0683 -83.9186 176.743 -40.463 68.1631 TIMING: 31120 CPU: 81.3369, 0.00254575/step Wall: 81.3369, 0.00254575/step, 5.65723e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 31120 331.2681 1056.0113 1743.8406 51.6066 -263742.8230 31053.5412 77.7428 0.0000 12408.1945 -217020.6178 107.4187 -229428.8124 -216980.7901 107.3659 26.1701 60.1044 535799.8835 -6.5256 -6.6660 PRESSURE: 31160 112.978 78.0379 -3.41483 142.035 31.9385 -140.163 72.8559 -131.156 -44.3236 GPRESSURE: 31160 160.737 63.39 -11.7506 166.681 54.9385 -143.044 45.976 -101.706 1.55301 PRESSAVG: 31160 -2.45389 43.0598 41.8082 80.9713 24.6856 -133.646 102.724 -109.686 -22.6458 GPRESSAVG: 31160 -2.80751 38.5522 47.9164 76.2136 25.1627 -134.844 97.757 -104.586 -23.3767 TIMING: 31160 CPU: 81.4381, 0.00253004/step Wall: 81.4381, 0.00253004/step, 2.81116e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 31160 337.2303 1027.2553 1757.2895 53.4170 -263689.7636 31020.4025 75.4512 0.0000 12406.2182 -217012.4994 107.4016 -229418.7177 -216970.0136 107.2817 33.5309 72.4096 535960.2218 -0.1380 -0.3405 PRESSURE: 31200 -80.7656 113.022 -45.6081 244.537 -125.151 9.64297 32.3074 6.26288 17.079 GPRESSURE: 31200 -84.0149 136.433 -36.4156 204.1 -36.5729 -31.8926 42.4027 9.04481 46.3083 PRESSAVG: 31200 87.5948 24.9626 19.5088 131.094 -121.993 -101.677 102.947 -94.0295 22.1922 GPRESSAVG: 31200 90.2679 21.7267 12.8666 135.219 -121.071 -99.0618 106.783 -94.0896 18.751 TIMING: 31200 CPU: 81.5394, 0.00253084/step Wall: 81.5394, 0.00253084/step, 0 hours remaining, 200.925781 MB of memory 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 319.1722 1063.3497 1756.3972 52.2671 -263563.4881 30949.9949 70.8934 0.0000 12387.5816 -216963.8321 107.2402 -229351.4137 -216924.2962 107.2569 -62.9457 -24.7598 536311.1117 -4.0687 -4.0173 TCL: Setting parameter langevintemp to 111 TCL: Setting parameter langevinpistontemp to 111 TCL: Running for 600 steps PRESSURE: 31200 -79.8341 112.183 -48.1242 243.697 -125.334 9.69199 29.7916 6.31225 16.7563 GPRESSURE: 31200 -83.5779 136.698 -36.3733 204.364 -36.6042 -32.0963 42.4453 8.84145 46.3759 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 319.1722 1063.3497 1756.3972 52.2671 -263563.4886 30949.9950 70.8934 0.0000 12387.2025 -216964.2116 107.2370 -229351.4141 -216926.2489 107.2370 -62.8038 -24.6021 536311.1117 -62.8038 -24.6021 PRESSURE: 31240 190.131 -57.7843 109.788 63.2121 86.1863 -154.38 118.458 -169.09 -178.14 GPRESSURE: 31240 249.045 -22.8647 131.687 65.5068 83.5405 -147.881 84.9074 -169.524 -120.148 PRESSAVG: 31240 40.2777 -8.29981 -22.4533 113.107 -32.8875 -144.345 18.8207 -151.807 -53.8123 GPRESSAVG: 31240 38.487 -4.87327 -21.9019 108.531 -31.7694 -144.933 14.0428 -154.313 -53.4001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31240 CPU: 81.6476, 0.00256302/step Wall: 81.6475, 0.00256302/step, 0.000398692 hours remaining, 200.925781 MB of memory in use. ENERGY: 31240 314.2069 1049.1571 1752.0994 46.5205 -263695.7493 31069.6996 71.7652 0.0000 12438.2393 -216954.0613 107.6788 -229392.3006 -216913.0281 107.4128 32.7258 70.8127 535911.3883 -15.4740 -15.5608 PRESSURE: 31280 -15.7005 18.0435 -71.597 154.007 -133.522 20.2659 -95.3808 16.9956 148.967 GPRESSURE: 31280 2.66777 45.6493 -50.0711 146.127 -76.9348 14.5036 -102.31 -12.607 191.202 PRESSAVG: 31280 70.2124 11.5066 45.2283 144.849 -50.3343 -53.1048 32.2836 -65.1301 28.4183 GPRESSAVG: 31280 70.0813 11.7714 46.6291 145.76 -53.2223 -55.1709 32.5949 -62.6575 30.6192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31280 CPU: 81.7494, 0.0025465/step Wall: 81.7494, 0.0025465/step, 0.000367827 hours remaining, 200.925781 MB of memory in use. ENERGY: 31280 322.7644 1035.9750 1751.1621 54.7507 -263570.1263 30957.7972 76.0883 0.0000 12438.5510 -216933.0376 107.6815 -229371.5886 -216895.0993 107.7413 -0.0853 38.9782 536168.9277 16.0988 15.8260 PRESSURE: 31320 140.759 -55.3685 29.213 -7.52841 243.856 -198.689 36.4169 -174.346 32.187 GPRESSURE: 31320 155.395 8.83377 96.8601 -38.5704 280.129 -162.218 10.7558 -142.721 93.0005 PRESSAVG: 31320 7.16038 12.6641 52.6468 104.142 -2.71742 -84.0088 31.6087 -71.7189 -12.7693 GPRESSAVG: 31320 9.05312 13.8266 52.7926 106.571 -4.0604 -75.4262 36.9173 -72.6042 -12.8838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31320 CPU: 81.8513, 0.00254609/step Wall: 81.8513, 0.00254609/step, 0.000339479 hours remaining, 200.925781 MB of memory in use. ENERGY: 31320 332.0268 1057.5717 1761.4203 51.1936 -263761.9454 31104.9039 78.6209 0.0000 12472.6520 -216903.5561 107.9767 -229376.2081 -216862.3421 107.5808 138.9337 176.1751 535848.8856 -2.7754 -2.6304 PRESSURE: 31360 -17.2511 17.4305 101.396 6.45414 -36.8238 -28.3565 146.851 -36.4675 -128.466 GPRESSURE: 31360 -13.3626 -0.442162 66.3045 4.08829 13.7681 0.492903 166.674 -73.5365 -63.1031 PRESSAVG: 31360 31.6061 -27.8606 60.539 -12.6169 -27.5668 -92.109 85.4419 -83.9086 -5.90931 GPRESSAVG: 31360 28.9106 -27.1666 63.6506 -9.38642 -24.9779 -97.2318 75.1742 -86.862 -6.86525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31360 CPU: 81.9528, 0.00253948/step Wall: 81.9528, 0.00253948/step, 0.00031038 hours remaining, 200.925781 MB of memory in use. ENERGY: 31360 323.8508 1030.8102 1756.5176 49.6908 -263559.7891 30943.1197 80.9872 0.0000 12499.5096 -216875.3033 108.2092 -229374.8129 -216836.6529 108.0865 -60.8468 -20.8992 536530.7788 -0.6233 -0.9775 PRESSURE: 31400 -52.5528 -32.0633 39.4808 -105.322 -221.83 -171.577 117.82 -192.703 -101.475 GPRESSURE: 31400 -24.5071 -57.7513 0.70804 -120.735 -155.551 -192.519 130.473 -168.913 -81.6452 PRESSAVG: 31400 69.3338 -25.1252 74.0384 -70.2335 -16.4239 -87.0729 141.026 -106.231 -46.6905 GPRESSAVG: 31400 70.9828 -30.6717 71.5208 -72.7029 -20.5663 -91.0548 144.439 -108.959 -44.2732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31400 CPU: 82.0545, 0.00254143/step Wall: 82.0545, 0.00254143/step, 0.000282381 hours remaining, 200.925781 MB of memory in use. ENERGY: 31400 322.8528 1015.7525 1769.7989 51.9539 -263423.8459 30856.6042 81.9809 0.0000 12448.1367 -216876.7659 107.7645 -229324.9026 -216834.2064 107.7658 -125.2861 -87.2344 536704.5780 2.0731 2.0478 PRESSURE: 31440 25.8056 32.8659 0.364499 -61.7663 12.9864 -180.211 94.4408 -183.561 34.4519 GPRESSURE: 31440 58.0363 66.0639 -53.5875 -48.7502 34.5276 -126.407 136.888 -201.623 95.046 PRESSAVG: 31440 29.2138 -17.8186 14.7319 -97.9533 -75.2713 -116.243 103.582 -129.668 10.9219 GPRESSAVG: 31440 28.4173 -13.011 8.15253 -99.5789 -73.6321 -115.487 107.059 -128.42 9.4496 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31440 CPU: 82.1569, 0.00256103/step Wall: 82.1569, 0.00256103/step, 0.000256103 hours remaining, 200.925781 MB of memory in use. ENERGY: 31440 326.4245 1053.8266 1754.5940 50.4466 -263592.5548 31020.4355 84.6067 0.0000 12465.0488 -216837.1723 107.9109 -229302.2210 -216795.5114 107.4767 24.4146 62.5366 536281.4311 -11.7119 -11.9217 PRESSURE: 31480 -275.06 39.1707 -81.0366 -2.52151 -228.911 -70.6754 16.7465 -61.4846 -58.2659 GPRESSURE: 31480 -217.122 38.4506 -141.589 23.3184 -207.834 -65.1783 55.2545 -11.1468 -31.3016 PRESSAVG: 31480 61.2921 94.9875 -18.8039 17.214 68.656 -92.8603 80.7872 -88.2915 -98.3264 GPRESSAVG: 31480 62.3393 88.4806 -17.4058 23.7556 67.5924 -90.2393 82.7078 -91.7162 -98.9092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31480 CPU: 82.2586, 0.00254198/step Wall: 82.2586, 0.00254198/step, 0.000225953 hours remaining, 200.925781 MB of memory in use. ENERGY: 31480 308.2878 1040.3293 1757.6089 52.7006 -263309.8495 30712.5846 82.1006 0.0000 12518.1241 -216838.1137 108.3704 -229356.2378 -216794.7987 107.9236 -187.4126 -152.0859 536806.1834 10.5406 10.3408 PRESSURE: 31520 131.717 41.8728 -85.6391 33.7187 -114.016 -105.761 -28.0231 -139.622 -218.219 GPRESSURE: 31520 159.55 89.8446 -47.654 -43.0827 -98.3701 -131.581 -57.0103 -118.444 -151.026 PRESSAVG: 31520 -8.13936 -60.1706 6.10015 -76.8246 -43.0889 -62.9327 87.9585 -82.0164 91.2944 GPRESSAVG: 31520 -9.56482 -51.9741 9.8907 -82.5158 -40.9113 -62.0124 81.367 -77.148 90.5169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31520 CPU: 82.3602, 0.00253853/step Wall: 82.3602, 0.00253853/step, 0.000197441 hours remaining, 200.925781 MB of memory in use. ENERGY: 31520 335.3434 1024.9244 1748.5710 49.0991 -263573.0908 30936.0720 83.6815 0.0000 12568.7673 -216826.6320 108.8088 -229395.3993 -216785.8468 108.1125 -66.8391 -29.9489 536690.6993 13.3554 13.3469 PRESSURE: 31560 215.515 -87.1788 -88.7965 -95.496 -69.964 -198.265 -69.7639 -191.049 -44.9209 GPRESSURE: 31560 299.279 -157.266 -57.3677 -7.72244 -53.5911 -171.6 -65.7873 -125.899 -26.8399 PRESSAVG: 31560 180.671 -29.5376 -37.7704 -43.4453 -173.407 -108.021 -1.80902 -126.504 19.6528 GPRESSAVG: 31560 180.685 -39.255 -38.9282 -39.5638 -174.783 -110.55 0.0614716 -126.16 21.7935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31560 CPU: 82.4618, 0.0025414/step Wall: 82.4618, 0.00254141/step, 0.000169427 hours remaining, 200.925781 MB of memory in use. ENERGY: 31560 334.7143 1022.4905 1753.9346 49.8097 -263586.2126 30993.2868 80.0999 0.0000 12529.3044 -216822.5724 108.4672 -229351.8769 -216780.1930 108.3900 33.5434 72.9493 536316.7324 8.9723 9.2317 PRESSURE: 31600 207.703 -18.5057 -59.9402 21.0183 -94.671 -39.3882 -53.4526 42.0101 -44.2185 GPRESSURE: 31600 249.57 -48.9572 -69.6849 51.2318 -58.5018 15.2578 -34.2569 59.4698 -6.45875 PRESSAVG: 31600 142.95 -24.2413 -124.951 1.12443 -121.53 -74.814 -111.158 -32.6832 -61.4845 GPRESSAVG: 31600 141.476 -20.3104 -127.106 -6.8518 -118.393 -80.6336 -113.148 -26.0675 -63.3194 TIMING: 31600 CPU: 82.5637, 0.00254682/step Wall: 82.5637, 0.00254682/step, 0.00014149 hours remaining, 200.925781 MB of memory 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 315.3376 1007.9751 1754.2257 53.8928 -263496.4013 30961.1637 73.0971 0.0000 12519.8714 -216810.8379 108.3855 -229330.7093 -216772.1231 108.1760 22.9377 61.5366 536450.1012 -13.3551 -13.4121 PRESSURE: 31640 -93.0507 -15.0065 -93.0672 -16.0884 -103.603 -46.4302 -101.335 56.5443 -54.2432 GPRESSURE: 31640 -25.8629 -36.5927 -84.6366 8.99543 -90.4974 7.84812 -56.475 39.8234 -18.66 PRESSAVG: 31640 47.3107 -35.9626 -1.55405 -16.7283 -44.3091 -115.561 -1.29721 -16.2024 -4.89228 GPRESSAVG: 31640 48.3353 -36.9014 6.46012 -7.74714 -45.2042 -108.955 2.25093 -25.3575 -5.35984 TIMING: 31640 CPU: 82.6647, 0.00252659/step Wall: 82.6647, 0.00252659/step, 0.000112293 hours remaining, 200.925781 MB of memory in use. ENERGY: 31640 336.9171 1044.6727 1739.8078 52.2315 -263298.3017 30841.6758 73.7919 0.0000 12432.2503 -216776.9546 107.6269 -229209.2049 -216736.8099 107.6503 -83.6324 -45.0068 536618.5170 -0.6302 -0.7429 PRESSURE: 31680 117.17 84.6907 116.957 102.864 47.5034 -115.578 100.747 -71.0713 65.4315 GPRESSURE: 31680 160.173 113.803 108.561 17.3124 56.5151 -122.678 65.5817 -83.8932 127.498 PRESSAVG: 31680 23.203 -9.87653 36.6887 -8.1777 -53.5633 -72.8587 20.3329 3.61825 -3.88059 GPRESSAVG: 31680 27.2663 -3.97492 31.5005 -11.0408 -56.0067 -68.5493 19.8854 7.80694 -5.78591 TIMING: 31680 CPU: 82.7662, 0.00253598/step Wall: 82.7662, 0.00253598/step, 8.45327e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 31680 329.5722 1043.0360 1753.1361 48.1152 -263600.9389 31027.4465 81.0151 0.0000 12556.4120 -216762.2057 108.7018 -229318.6178 -216721.4961 108.3797 76.7017 114.7289 536552.9303 -11.4137 -11.5088 PRESSURE: 31720 -69.9171 41.6033 114.276 30.7595 -111.917 -9.95502 112.193 20.721 -109.832 GPRESSURE: 31720 -41.4129 19.0633 86.3884 69.049 -48.6956 27.7714 114.011 -33.3416 -87.022 PRESSAVG: 31720 25.6105 44.1586 84.4264 54.9568 -75.3223 -109.514 71.7677 -81.0788 -6.73665 GPRESSAVG: 31720 19.2397 46.3822 86.2242 54.9808 -73.9808 -113.551 69.1386 -76.7436 -0.78564 TIMING: 31720 CPU: 82.8676, 0.00253463/step Wall: 82.8676, 0.00253463/step, 5.63252e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 31720 335.1945 1020.7919 1762.2544 54.9287 -263421.5638 30899.8300 85.1850 0.0000 12485.7656 -216777.6137 108.0902 -229263.3793 -216738.3753 108.3141 -97.2220 -59.0435 536720.4232 -18.8161 -18.5089 PRESSURE: 31760 -21.2508 98.6692 -65.7547 64.8347 95.6536 -189.568 -7.36554 -170.624 -88.3842 GPRESSURE: 31760 46.735 40.1384 -91.1194 70.3398 105.179 -219.461 -31.0821 -141.1 -58.81 PRESSAVG: 31760 8.35252 21.559 -57.2955 -4.24021 69.2811 -100.445 -23.3902 -72.692 -62.4486 GPRESSAVG: 31760 11.2665 24.0778 -61.7928 -6.02284 72.4626 -90.5267 -17.5125 -79.8717 -68.324 TIMING: 31760 CPU: 82.9692, 0.00253969/step Wall: 82.9692, 0.00253969/step, 2.82188e-05 hours remaining, 200.925781 MB of memory in use. ENERGY: 31760 305.3443 1051.3369 1761.3396 50.2868 -263504.9846 30979.8142 80.6945 0.0000 12487.3470 -216788.8214 108.1039 -229276.1684 -216746.0435 108.1783 -4.6605 31.0347 536446.7566 5.0617 5.1351 PRESSURE: 31800 -98.6319 11.9914 46.5132 -17.5522 10.8295 -60.369 70.6162 -47.0524 -82.7859 GPRESSURE: 31800 -66.6259 41.6201 3.91014 -43.0935 85.8916 -95.5678 37.7948 -42.8601 -77.6105 PRESSAVG: 31800 27.9325 40.8028 25.1149 10.2044 -0.974103 -91.8105 75.4966 -78.1894 -6.04931 GPRESSAVG: 31800 29.2495 36.1868 25.9845 10.3365 -6.7544 -104.423 72.1426 -76.26 -2.12858 TIMING: 31800 CPU: 83.0708, 0.00254015/step Wall: 83.0708, 0.00254015/step, 0 hours remaining, 200.925781 MB of memory in use. ENERGY: 31800 328.7933 1039.2873 1757.8407 49.9555 -263573.1079 31007.2738 75.9270 0.0000 12520.6007 -216793.4296 108.3918 -229314.0303 -216751.8577 108.3315 -56.8628 -19.4483 536502.4655 6.9697 6.7888 TCL: Setting parameter langevintemp to 112 TCL: Setting parameter langevinpistontemp to 112 TCL: Running for 600 steps PRESSURE: 31800 -100.71 15.1859 45.7577 -14.3577 10.0496 -61.6196 69.8609 -48.3034 -85.5129 GPRESSURE: 31800 -66.2702 41.5163 4.02201 -43.1973 85.9661 -95.3176 37.9069 -42.6103 -77.5909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 31800 328.7933 1039.2873 1757.8407 49.9555 -263573.1082 31007.2738 75.9270 0.0000 12520.2197 -216793.8109 108.3885 -229314.0307 -216754.4777 108.3885 -58.7245 -19.2983 536502.4655 -58.7245 -19.2983 PRESSURE: 31840 98.733 -119.333 3.75156 -189.534 -59.9522 -23.4791 -0.320169 -23.0063 107.805 GPRESSURE: 31840 102.548 -121.252 -0.498606 -173.718 -44.4051 22.2666 45.2174 23.0701 208.878 PRESSAVG: 31840 -29.0127 -37.4995 32.4609 -85.6546 3.03134 -91.762 41.4692 -82.8443 -7.71372 GPRESSAVG: 31840 -28.0826 -43.1776 33.8579 -85.3888 4.3151 -88.4273 39.403 -81.0524 -9.87016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31840 CPU: 83.1781, 0.00253991/step Wall: 83.1781, 0.00253991/step, 0.000395097 hours remaining, 200.925781 MB of memory in use. ENERGY: 31840 318.6513 1030.1806 1753.8975 49.7211 -263557.7452 31024.0093 76.4111 0.0000 12527.7492 -216777.1250 108.4537 -229304.8742 -216739.2747 108.3936 48.8618 89.0069 536001.4569 -11.2317 -11.2126 PRESSURE: 31880 -3.41386 28.7632 95.231 15.7032 -120.719 -14.3537 134.254 -11.4131 -68.6259 GPRESSURE: 31880 30.1797 101.99 45.8569 -18.9179 -82.9263 -29.2136 163.767 -57.338 -26.9291 PRESSAVG: 31880 -16.5275 -40.821 -30.1005 -92.4074 -33.7686 -56.2868 -21.7308 -55.9101 21.4468 GPRESSAVG: 31880 -19.626 -31.1638 -33.107 -94.8927 -38.5581 -55.0226 -13.8538 -60.0148 28.6477 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31880 CPU: 83.2798, 0.00254252/step Wall: 83.2798, 0.00254252/step, 0.000367253 hours remaining, 200.925781 MB of memory in use. ENERGY: 31880 347.6326 1009.0896 1748.1781 49.4557 -263499.6885 30970.7196 76.1149 0.0000 12522.1072 -216776.3908 108.4048 -229298.4979 -216735.4159 108.1396 -64.2528 -26.5586 536253.3361 -9.6164 -9.8454 PRESSURE: 31920 104.512 -133.595 -117.084 -59.5068 -24.6921 -122.055 -58.4551 -101.789 -57.2805 GPRESSURE: 31920 153.568 -105.937 -140.311 -99.438 -12.7173 -115.318 -7.8072 -72.1911 -9.87968 PRESSAVG: 31920 57.2774 -69.9254 -3.59081 -40.9673 -69.3748 -76.9105 47.7617 -64.61 -4.88131 GPRESSAVG: 31920 59.4872 -72.5651 -6.34949 -40.1075 -64.4952 -77.72 46.2521 -56.0759 -11.862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31920 CPU: 83.3813, 0.0025385/step Wall: 83.3813, 0.0025385/step, 0.000338467 hours remaining, 200.925781 MB of memory in use. ENERGY: 31920 347.0231 1026.5153 1755.9256 51.9173 -263522.3315 30957.1788 77.9421 0.0000 12552.1723 -216753.6571 108.6651 -229305.8293 -216715.7869 108.1656 7.5130 43.6571 536139.8666 -5.6596 -5.6233 PRESSURE: 31960 -28.437 24.6564 25.0349 147.581 19.3468 -75.1406 82.1016 -28.4519 -57.3284 GPRESSURE: 31960 -2.88231 -33.7561 46.88 219.758 42.9286 -53.7189 67.2191 -14.017 9.24881 PRESSAVG: 31960 48.5561 -7.37448 -52.8244 104.229 -8.26288 -95.1618 -1.97317 -58.0184 -55.7978 GPRESSAVG: 31960 47.2811 -11.4081 -47.8094 107.242 -9.43383 -93.7661 -13.6349 -63.6658 -52.3022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31960 CPU: 83.4831, 0.00254359/step Wall: 83.4831, 0.00254359/step, 0.000310883 hours remaining, 200.925781 MB of memory in use. ENERGY: 31960 335.6421 1017.2030 1765.1049 54.5762 -263509.7284 30957.8461 80.8011 0.0000 12562.8216 -216735.7334 108.7573 -229298.5550 -216696.0988 108.5391 -22.1395 16.4317 536247.9771 -5.1682 -4.8183 PRESSURE: 32000 169.563 -58.708 16.7117 75.0248 -48.5277 -225.576 52.6782 -215.708 58.9796 GPRESSURE: 32000 230.331 -64.9801 65.1455 68.6543 -15.5071 -266.294 93.3032 -162.418 88.3428 PRESSAVG: 32000 109.076 -26.6689 2.97474 105.431 -117.371 -113.013 53.4739 -81.3719 2.43735 GPRESSAVG: 32000 110.769 -28.6376 9.55751 108.019 -112.764 -117.204 56.7205 -79.0684 -3.28618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32000 CPU: 83.5863, 0.00257991/step Wall: 83.5863, 0.00257991/step, 0.000286657 hours remaining, 200.925781 MB of memory 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 326.1030 1010.1245 1747.5844 46.9194 -263535.8329 30988.2113 72.9949 0.0000 12605.8968 -216737.9986 109.1302 -229343.8954 -216697.7533 108.7483 60.0051 101.0557 536097.7362 -1.9523 -1.7605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32040 -114.557 102.336 -50.9052 177.72 42.2127 -13.267 -47.716 6.52693 143.795 GPRESSURE: 32040 -74.5003 146.404 -63.9611 157.883 83.3179 46.68 -49.5166 -55.9654 178.909 PRESSAVG: 32040 87.3411 21.8712 -30.2905 133.581 -83.7367 -125.96 -18.4541 -112.834 -29.7297 GPRESSAVG: 32040 88.1693 20.5014 -38.1374 135.867 -90.3784 -119.669 -10.761 -117.97 -23.3611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32040 CPU: 83.7077, 0.00303557/step Wall: 83.7077, 0.00303557/step, 0.000303557 hours remaining, 201.050781 MB of memory in use. ENERGY: 32040 331.6502 1027.8434 1748.2735 51.1080 -263344.7678 30874.9180 74.4078 0.0000 12508.7106 -216727.8563 108.2889 -229236.5669 -216687.4961 108.3663 23.8171 62.5755 536488.3974 -8.7084 -8.5234 PRESSURE: 32080 -66.4457 24.0254 2.67782 8.58991 31.9242 -62.62 -4.74756 -34.0466 -96.4776 GPRESSURE: 32080 -23.1096 65.2042 -10.7925 -56.5416 79.5876 -28.3399 -0.605842 -57.3419 -73.7715 PRESSAVG: 32080 -1.39155 37.2992 -9.56726 62.9988 39.6375 -83.7716 -13.0877 -59.2965 1.26962 GPRESSAVG: 32080 0.962105 41.1953 -14.0059 62.493 43.2431 -90.5722 -11.4934 -56.4666 -5.25318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32080 CPU: 83.8093, 0.00254141/step Wall: 83.8093, 0.00254141/step, 0.000225903 hours remaining, 201.050781 MB of memory in use. ENERGY: 32080 335.9160 1034.9922 1753.8633 55.0363 -263508.9855 30965.9777 74.5510 0.0000 12565.4423 -216723.2067 108.7800 -229288.6490 -216682.6739 108.7383 -43.6664 -5.7645 536392.0545 13.1719 12.9840 PRESSURE: 32120 -104.493 42.3913 -82.5036 -21.6774 -141.002 -78.1682 -65.2728 -55.7931 79.4792 GPRESSURE: 32120 -93.9195 21.962 -58.4062 -10.6086 -65.5916 -81.9264 -70.5748 -30.8883 103.739 PRESSAVG: 32120 -9.21116 -7.95133 -6.06277 -55.0962 -72.5485 -66.7803 -2.93363 -42.2832 61.2503 GPRESSAVG: 32120 -13.2846 -4.45481 0.167531 -66.1595 -69.1667 -56.0984 -3.3629 -44.6895 61.5481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32120 CPU: 83.911, 0.00254147/step Wall: 83.911, 0.00254147/step, 0.00019767 hours remaining, 201.050781 MB of memory in use. ENERGY: 32120 330.4644 1018.0634 1762.4705 54.1233 -263179.1994 30719.7444 77.0527 0.0000 12515.8303 -216701.4505 108.3505 -229217.2808 -216657.5613 108.4516 -55.3386 -18.5909 536572.5594 -6.8365 -6.9677 PRESSURE: 32160 -110.58 58.7222 51.0945 -23.9802 -25.0911 -90.894 111.214 -61.4445 33.378 GPRESSURE: 32160 -65.3339 77.5968 6.04666 -17.8568 9.51309 -184.867 85.263 -2.89944 63.404 PRESSAVG: 32160 -7.86732 68.0785 -19.5191 -11.1413 -52.6011 -80.7406 29.6619 -53.8608 57.2043 GPRESSAVG: 32160 -9.72443 56.9462 -22.652 -2.77372 -51.9484 -83.0474 28.4434 -56.6481 59.2767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32160 CPU: 84.0133, 0.00255695/step Wall: 84.0133, 0.00255695/step, 0.000170464 hours remaining, 201.050781 MB of memory in use. ENERGY: 32160 327.1843 1048.1173 1750.0828 54.0159 -263322.6310 30819.8029 78.4485 0.0000 12561.3594 -216683.6199 108.7447 -229244.9793 -216644.0870 108.5730 -34.0978 2.5278 536578.0662 -1.0881 -0.7987 PRESSURE: 32200 59.8769 -74.7704 28.621 -145.731 -0.938361 -108.173 31.306 -76.3062 7.422 GPRESSURE: 32200 90.9303 -17.0562 17.0015 -230.643 63.8778 -104.87 34.3908 -50.3684 32.9123 PRESSAVG: 32200 -7.5343 -31.9152 -6.62858 -102.446 -28.5672 -23.4562 25.4669 12.3453 23.4265 GPRESSAVG: 32200 -5.42091 -22.3135 -1.47773 -104.465 -31.6306 -30.8416 18.9743 22.7607 24.4472 TIMING: 32200 CPU: 84.1151, 0.00254635/step Wall: 84.1151, 0.00254635/step, 0.000141464 hours remaining, 201.050781 MB of memory in use. ENERGY: 32200 331.3844 1034.7694 1758.6703 47.7931 -263384.8670 30892.2449 79.1693 0.0000 12586.1289 -216654.7067 108.9591 -229240.8355 -216615.9448 109.1453 22.1202 62.5735 536249.9404 -4.2250 -4.2015 PRESSURE: 32240 -115.198 52.3724 59.4712 9.98429 -127.353 -158.741 20.1355 -153.079 64.5688 GPRESSURE: 32240 -37.2354 126.308 46.9999 -78.246 -88.1435 -84.441 20.4395 -238.798 63.7144 PRESSAVG: 32240 32.6067 9.51132 -8.63506 -46.1634 -68.5064 -155.081 -37.7851 -138.81 20.6039 GPRESSAVG: 32240 31.2202 7.35797 -11.539 -47.6854 -68.3979 -149.9 -36.2337 -143.156 20.8716 TIMING: 32240 CPU: 84.2171, 0.00254876/step Wall: 84.2171, 0.00254875/step, 0.000113278 hours remaining, 201.050781 MB of memory in use. ENERGY: 32240 334.8249 1034.9117 1760.2575 50.7426 -263366.3534 30851.9334 80.8741 0.0000 12609.6468 -216643.1623 109.1627 -229252.8091 -216601.5563 108.7257 -59.3271 -20.5548 536272.2774 -5.0986 -5.4354 LDB: ============= START OF LOAD BALANCING ============== 87.7947 LDB: ============== END OF LOAD BALANCING =============== 87.7949 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.7965 PRESSURE: 32280 48.7625 -23.0499 -18.0678 -18.5315 76.1367 -139.77 -32.1308 -104.618 -112.002 GPRESSURE: 32280 73.7985 8.34272 -20.7128 -56.0553 142.651 -114.776 14.9137 -106.317 -84.811 PRESSAVG: 32280 15.674 -12.2152 -40.1882 -30.335 37.1234 -124.937 -70.4976 -113.769 10.3341 GPRESSAVG: 32280 17.0844 -15.4954 -36.8699 -28.4285 36.1418 -127.423 -71.6207 -108.593 9.39969 TIMING: 32280 CPU: 84.3219, 0.00262092/step Wall: 84.3219, 0.00262092/step, 8.7364e-05 hours remaining, 201.621094 MB of memory in use. ENERGY: 32280 335.7719 1054.8037 1761.8058 54.2526 -263545.2622 31061.3377 81.8220 0.0000 12576.5279 -216618.9405 108.8760 -229195.4684 -216580.0476 109.0227 4.2989 43.8796 536121.5462 21.0438 20.8753 PRESSURE: 32320 -42.6733 -95.4558 -81.603 -30.3729 -87.8713 -145.952 -30.0722 -68.5661 50.2868 GPRESSURE: 32320 3.78648 -57.9479 -71.4189 -23.8454 -19.7774 -194.169 -7.19834 -30.3988 54.904 PRESSAVG: 32320 69.0756 57.118 8.14877 86.4568 -59.2411 -116.196 23.5901 -52.8294 3.33065 GPRESSAVG: 32320 68.6442 60.8861 12.0293 81.803 -59.7376 -115.338 21.1134 -54.9129 4.35785 TIMING: 32320 CPU: 84.4243, 0.00256067/step Wall: 84.4243, 0.00256067/step, 5.69038e-05 hours remaining, 201.824219 MB of memory in use. ENERGY: 32320 322.5831 1020.9494 1761.0172 50.6014 -263401.4714 30954.3695 78.2044 0.0000 12593.2526 -216620.4937 109.0208 -229213.7463 -216580.5998 108.9382 -26.7526 12.9710 536219.5924 4.3884 4.4215 LDB: ============= START OF LOAD BALANCING ============== 88.0528 LDB: Largest compute 5788 load 0.018305 is 15.5% of average load 0.118134 LDB: Average compute 0.001352 is 1.1% of average load 0.118134 LDB: TIME 88.0564 LOAD: AVG 0.118134 MAX 0.164261 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 201.824 MB LDB: TIME 88.0567 LOAD: AVG 0.118134 MAX 0.164261 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 201.898 MB LDB: TIME 88.0568 LOAD: AVG 0.118134 MAX 0.164261 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 201.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 88.0586 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.063 PRESSURE: 32360 -14.956 -146.178 9.15282 -57.9747 -114.938 -139.479 91.7598 -58.661 -99.189 GPRESSURE: 32360 42.2452 -80.7508 43.3772 -45.1317 -92.2726 -122.768 16.9363 -18.7695 -65.4718 PRESSAVG: 32360 21.3101 -77.0917 -29.4783 7.92292 9.72424 -95.4399 42.3956 -8.54149 -22.3479 GPRESSAVG: 32360 18.1484 -76.5988 -27.7825 18.2938 13.3921 -99.0681 41.0765 -13.2674 -23.137 TIMING: 32360 CPU: 84.5375, 0.00282917/step Wall: 84.5375, 0.00282917/step, 3.14352e-05 hours remaining, 200.917969 MB of memory in use. ENERGY: 32360 327.3204 1000.4934 1762.2210 59.5058 -263366.5727 30906.4179 83.8564 0.0000 12583.4113 -216643.3465 108.9356 -229226.7578 -216601.3293 108.9637 -76.3609 -38.4997 535836.3861 2.8955 2.8011 PRESSURE: 32400 45.6722 -46.3187 67.2472 22.7782 -30.2567 -110.275 163.439 -53.7584 -3.83458 GPRESSURE: 32400 123.776 -58.5502 16.5851 23.6789 -44.5978 -134.018 184.672 -98.4509 48.7292 PRESSAVG: 32400 37.9679 -76.2184 10.095 6.01523 -149.3 -98.7362 96.5325 -39.906 47.2929 GPRESSAVG: 32400 40.6147 -74.91 0.23867 -1.17179 -151.293 -96.7151 99.0065 -40.0167 45.827 TIMING: 32400 CPU: 84.6392, 0.00254238/step Wall: 84.6392, 0.00254238/step, 0 hours remaining, 201.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32400 323.0961 1057.7893 1751.9217 51.5087 -263271.5544 30797.2665 81.2278 0.0000 12607.2162 -216601.5281 109.1416 -229208.7442 -216563.6833 109.1130 3.8603 42.6357 536185.4212 -21.3463 -21.6172 TCL: Setting parameter langevintemp to 113 TCL: Setting parameter langevinpistontemp to 113 TCL: Running for 600 steps PRESSURE: 32400 44.8351 -45.2671 66.9262 23.8298 -33.4693 -108.805 163.118 -52.2879 -4.17061 GPRESSURE: 32400 123.888 -58.6545 16.9015 23.5746 -44.6479 -133.966 184.988 -98.3985 48.3901 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 323.0961 1057.7893 1751.9217 51.5087 -263271.5553 30797.2667 81.2278 0.0000 12606.8326 -216601.9123 109.1383 -229208.7449 -216563.3587 109.1383 2.3984 42.5435 536185.4212 2.3984 42.5435 PRESSURE: 32440 -147.716 -23.4697 49.7745 -4.95067 -43.8058 -75.6728 94.5015 -7.44473 -166.882 GPRESSURE: 32440 -103.556 -23.221 18.5745 -33.6113 -20.4761 -37.495 126.226 -3.6018 -121.98 PRESSAVG: 32440 7.06569 -43.9377 11.3388 9.38898 9.9309 -71.6102 85.5047 -7.82927 29.702 GPRESSAVG: 32440 8.0187 -53.7719 12.6851 10.1919 9.47353 -71.5173 89.2956 -3.69193 30.0726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32440 CPU: 84.747, 0.00254945/step Wall: 84.747, 0.00254945/step, 0.000396581 hours remaining, 201.121094 MB of memory in use. ENERGY: 32440 331.0179 1047.8692 1759.6464 51.2434 -263174.3135 30692.0048 81.6995 0.0000 12680.0514 -216530.7809 109.7722 -229210.8323 -216490.9174 109.2849 -119.4680 -82.0040 536327.3358 15.5662 15.8549 PRESSURE: 32480 -9.00542 -5.17151 66.0246 -12.1627 -280.288 -5.74587 139.098 63.6835 -68.9226 GPRESSURE: 32480 26.3813 57.921 56.8858 -36.3462 -247.261 -62.2805 102.765 69.5773 -16.8128 PRESSAVG: 32480 -71.5075 43.8835 -11.3648 44.1361 51.2051 -39.7716 42.981 35.9683 14.4411 GPRESSAVG: 32480 -75.8758 48.2191 -14.9815 44.9201 51.0947 -37.7168 46.4133 31.7369 19.1942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32480 CPU: 84.8489, 0.00254639/step Wall: 84.8489, 0.00254639/step, 0.000367812 hours remaining, 201.121094 MB of memory in use. ENERGY: 32480 322.1025 1039.2239 1751.0692 44.9978 -263175.5269 30750.8258 88.7181 0.0000 12658.6836 -216519.9059 109.5872 -229178.5895 -216478.9689 109.4637 -119.4055 -79.2309 536539.8073 -1.9538 -1.8623 PRESSURE: 32520 -97.2825 -0.565837 63.1862 -31.6368 -39.141 -101.375 93.2438 -95.4653 -173.333 GPRESSURE: 32520 -57.0409 7.68309 101.531 -4.27906 -7.69936 -119.749 90.1177 -88.0307 -124.605 PRESSAVG: 32520 46.3631 -46.5144 33.2285 -64.0544 -9.15188 -48.2708 92.7751 -12.2289 -18.826 GPRESSAVG: 32520 49.4028 -41.8012 35.5725 -62.6073 -9.42247 -52.9934 89.2959 -8.65698 -21.3517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32520 CPU: 84.9505, 0.00254213/step Wall: 84.9505, 0.00254212/step, 0.00033895 hours remaining, 201.121094 MB of memory in use. ENERGY: 32520 337.4825 1023.2078 1754.3146 44.9442 -263191.8284 30739.8984 77.2666 0.0000 12675.9236 -216538.7907 109.7364 -229214.7143 -216496.7040 109.5397 -103.2522 -63.1151 536501.6056 6.1284 6.2095 PRESSURE: 32560 -50.03 -60.3589 -24.6099 -94.6091 -180.521 -60.0659 -40.7057 -139.132 -110.14 GPRESSURE: 32560 -10.8958 -86.1124 -66.0308 -104.862 -176.711 -75.7687 -13.2804 -163.164 -40.1406 PRESSAVG: 32560 105.243 17.2266 -33.0429 -12.8659 -73.3608 -65.5374 -26.6146 -108.6 -57.4549 GPRESSAVG: 32560 102.721 12.7343 -24.4481 -10.275 -73.6714 -66.1062 -30.1705 -112.408 -55.4379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32560 CPU: 85.0528, 0.00255573/step Wall: 85.0528, 0.00255573/step, 0.000312367 hours remaining, 201.121094 MB of memory in use. ENERGY: 32560 325.5413 1035.5712 1753.3368 56.1026 -263256.2100 30801.4964 71.6933 0.0000 12674.4596 -216538.0088 109.7238 -229212.4684 -216498.5181 109.6551 -113.5637 -75.9160 536654.0289 -8.5243 -8.7963 PRESSURE: 32600 -12.6096 7.33934 -2.52182 7.60288 -9.7325 18.1014 -21.5528 -10.0621 -95.4817 GPRESSURE: 32600 26.682 14.0077 15.9241 0.846735 20.9456 64.9301 -37.0623 -47.6376 -56.1959 PRESSAVG: 32600 -35.6841 -0.788403 -12.2879 -28.2503 34.2709 19.249 -40.8013 -38.7588 -35.1189 GPRESSAVG: 32600 -33.6407 -1.77059 -12.6277 -34.9674 35.5392 26.3265 -38.2191 -39.4228 -38.7184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32600 CPU: 85.1544, 0.00253966/step Wall: 85.1544, 0.00253966/step, 0.000282184 hours remaining, 201.121094 MB of memory in use. ENERGY: 32600 334.5335 1022.7424 1756.9432 51.6725 -263304.3474 30851.8702 75.0419 0.0000 12680.3866 -216531.1572 109.7751 -229211.5438 -216494.1767 109.6696 -39.2746 -2.8561 536238.2209 -12.1774 -12.2733 PRESSURE: 32640 -69.6986 67.286 170.568 121.156 -100.732 -154.238 110.627 -96.0399 74.5333 GPRESSURE: 32640 -22.8046 27.9078 106.492 181.68 -80.6664 -256.118 123.572 -110.405 118.764 PRESSAVG: 32640 26.633 -0.414853 68.1506 28.9223 -48.9321 -69.1146 32.4189 -56.965 88.6011 GPRESSAVG: 32640 25.9891 1.52691 68.5696 35.4093 -50.2812 -76.7456 30.1208 -52.7029 89.2706 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32640 CPU: 85.2558, 0.00253732/step Wall: 85.2558, 0.00253732/step, 0.000253732 hours remaining, 201.121094 MB of memory in use. ENERGY: 32640 331.6856 1037.3449 1737.7126 53.0194 -263219.0936 30881.6372 78.2554 0.0000 12596.9438 -216502.4947 109.0527 -229099.4385 -216463.3010 109.4982 -31.9659 5.0976 536591.4832 22.1007 21.6595 PRESSURE: 32680 93.826 6.20708 38.7998 102.107 114.734 -148.923 -21.8385 -59.4881 168.788 GPRESSURE: 32680 124.338 -11.1258 47.0836 96.3742 173.836 -204.355 -35.0639 -63.0604 198.906 PRESSAVG: 32680 -10.1182 -26.843 -3.35061 59.2636 -5.78194 -163.708 -65.7525 -83.8358 55.3093 GPRESSAVG: 32680 -10.2395 -27.7067 -13.8131 61.9661 -4.38828 -158.578 -61.6112 -89.3314 53.8361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32680 CPU: 85.357, 0.00252971/step Wall: 85.357, 0.00252971/step, 0.000224863 hours remaining, 201.121094 MB of memory in use. ENERGY: 32680 323.6413 1023.0830 1773.7838 52.1885 -263534.3316 31112.8740 77.6144 0.0000 12691.5788 -216479.5678 109.8720 -229171.1466 -216441.3234 109.5864 125.7827 165.6933 535910.2503 13.1364 13.0694 PRESSURE: 32720 113.832 -109.255 92.856 -56.2251 -88.9673 -74.0699 112.606 -35.9744 66.7308 GPRESSURE: 32720 150.284 -119.296 74.9891 -51.3011 -39.2449 -42.516 95.0122 -48.3444 98.4186 PRESSAVG: 32720 -21.4869 -28.2401 58.8256 41.9084 3.42296 -112.57 36.4455 -40.3128 -9.902 GPRESSAVG: 32720 -23.4243 -27.2475 63.3674 35.1118 3.13717 -116.421 32.5919 -36.7661 -7.78102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32720 CPU: 85.459, 0.00255028/step Wall: 85.459, 0.00255027/step, 0.000198355 hours remaining, 201.121094 MB of memory in use. ENERGY: 32720 322.1211 1019.3391 1757.1815 51.5539 -263402.3547 30928.2259 84.0982 0.0000 12788.9733 -216450.8617 110.7151 -229239.8350 -216411.4090 109.9455 30.5318 69.8193 536031.5876 -9.3220 -9.3560 PRESSURE: 32760 -22.1962 4.65566 -107.42 46.4386 12.5181 -8.12701 -22.219 -41.0892 -32.1456 GPRESSURE: 32760 18.7418 51.0826 -97.4714 92.0591 61.9382 -22.5121 -29.6847 -55.037 4.85169 PRESSAVG: 32760 22.3311 -52.7178 -12.6831 -4.68715 -86.0251 -89.1249 51.0873 -89.8198 77.1573 GPRESSAVG: 32760 22.6641 -45.4421 -12.7814 -5.38537 -86.2964 -85.276 60.1308 -92.8849 77.7692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32760 CPU: 85.5611, 0.00255033/step Wall: 85.5611, 0.00255033/step, 0.000170022 hours remaining, 201.121094 MB of memory in use. ENERGY: 32760 331.2218 1044.3508 1757.4482 51.1259 -263193.0581 30785.3548 77.8002 0.0000 12693.6647 -216452.0919 109.8900 -229145.7565 -216415.8557 109.8872 -13.9412 28.5106 536359.9527 4.4878 4.7123 PRESSURE: 32800 85.8454 68.3795 66.3104 110.848 76.7871 -109.007 193.015 -154.8 42.6482 GPRESSURE: 32800 142.94 3.32985 38.2721 137.543 96.8499 -168.564 119.527 -168.684 79.1441 PRESSAVG: 32800 -5.57124 27.112 -19.1624 67.2606 66.5484 -81.4067 93.185 -132.283 -35.8296 GPRESSAVG: 32800 -3.54642 19.4193 -17.8459 73.0442 65.7119 -82.0914 84.7944 -129.828 -36.9085 TIMING: 32800 CPU: 85.6626, 0.00253945/step Wall: 85.6626, 0.00253945/step, 0.000141081 hours remaining, 201.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32800 339.9018 1030.7190 1754.2118 51.3563 -263287.5523 30969.2285 76.9588 0.0000 12609.0058 -216456.1702 109.1571 -229065.1760 -216416.6121 109.5914 68.4269 106.3114 535901.0665 8.3825 8.4190 PRESSURE: 32840 -212.308 -100.477 -61.8025 -22.6952 -141.263 -59.9379 65.3612 -77.9775 3.66385 GPRESSURE: 32840 -154.503 -72.2549 -109.232 -73.354 -89.8979 -36.0663 3.12854 -97.4101 15.9375 PRESSAVG: 32840 -8.67294 -64.0912 -31.8358 -9.68212 -13.2391 -59.1851 92.2928 -85.099 0.779977 GPRESSAVG: 32840 -11.2536 -65.9713 -33.0502 -8.91158 -13.734 -62.0936 92.2105 -85.9005 2.97273 TIMING: 32840 CPU: 85.765, 0.00255821/step Wall: 85.765, 0.00255821/step, 0.000113698 hours remaining, 201.121094 MB of memory in use. ENERGY: 32840 321.6646 1031.9311 1742.9044 45.8180 -263028.5687 30723.3906 79.2700 0.0000 12649.8341 -216433.7558 109.5106 -229083.5899 -216392.5913 109.8294 -116.6357 -76.1544 536533.3083 -7.0440 -7.3383 PRESSURE: 32880 -23.3757 -87.4483 39.3365 9.06833 62.547 -138.686 156.063 -108.954 -77.1078 GPRESSURE: 32880 14.3348 -48.0944 14.7177 -32.8674 113.347 -165.741 152.102 -50.0088 -52.0574 PRESSAVG: 32880 -1.00083 -44.4531 36.2873 50.842 -14.9555 -88.7164 163.893 -81.8436 19.1688 GPRESSAVG: 32880 0.9456 -43.9039 38.8939 47.5121 -13.1682 -84.0666 164.676 -80.1021 15.979 TIMING: 32880 CPU: 85.8673, 0.00255883/step Wall: 85.8673, 0.00255883/step, 8.52944e-05 hours remaining, 201.121094 MB of memory in use. ENERGY: 32880 338.4350 1055.1910 1748.8095 50.4559 -263285.0769 30884.4944 83.7036 0.0000 12726.0798 -216397.9077 110.1707 -229123.9875 -216358.3940 110.0036 -12.6455 25.2081 535895.5873 1.0708 1.2521 PRESSURE: 32920 -171.161 -128.155 -73.251 -33.0633 140.233 -135.364 6.75377 -106.259 28.7804 GPRESSURE: 32920 -108.597 -182.152 -72.5576 8.31589 186.596 -105.062 -9.87608 -98.2972 41.0707 PRESSAVG: 32920 -77.9124 -82.5977 -71.1959 9.40594 61.0599 -96.5527 29.1384 -60.6855 52.6085 GPRESSAVG: 32920 -78.7356 -75.2825 -72.6127 5.26109 61.7435 -94.5103 27.3772 -67.0121 52.6904 TIMING: 32920 CPU: 85.9693, 0.00255031/step Wall: 85.9693, 0.00255031/step, 5.66735e-05 hours remaining, 201.121094 MB of memory in use. ENERGY: 32920 331.8054 1038.9801 1755.5253 50.0410 -263323.6422 30910.2122 81.9414 0.0000 12793.0052 -216362.1315 110.7500 -229155.1368 -216320.4787 110.3368 -0.7158 39.6898 535873.8529 11.9187 11.8994 PRESSURE: 32960 -77.3801 -81.518 -88.9173 58.5083 -106.049 -126.445 -56.6927 -132.479 -18.9052 GPRESSURE: 32960 -39.6801 -66.6533 -70.721 44.6872 -76.7842 -96.3827 -90.0853 -131.349 30.6043 PRESSAVG: 32960 -30.1466 -69.165 -16.9938 41.229 52.9313 -139.349 37.7537 -127.213 -3.18147 GPRESSAVG: 32960 -28.8288 -76.2804 -15.4856 45.1113 52.8519 -143.205 36.7652 -120.019 -4.87516 TIMING: 32960 CPU: 86.0713, 0.00254828/step Wall: 86.0713, 0.00254829/step, 2.83143e-05 hours remaining, 201.121094 MB of memory in use. ENERGY: 32960 327.3852 1024.0274 1759.2151 49.8137 -263189.7471 30833.1033 80.6000 0.0000 12742.8795 -216372.7230 110.3161 -229115.6025 -216332.7598 110.2493 -67.4449 -28.6200 536032.8540 6.5344 6.3826 PRESSURE: 33000 -47.1804 -18.5268 -49.0541 95.5306 21.1068 -9.49376 -80.8603 0.879006 -162.044 GPRESSURE: 33000 -5.60609 -49.2975 -72.4469 136.602 38.0601 69.4453 -83.0009 -52.209 -96.9052 PRESSAVG: 33000 -11.6484 -89.0726 -44.475 40.4363 -54.5971 -48.5019 -51.3154 -49.6333 20.8182 GPRESSAVG: 33000 -10.4421 -91.7555 -47.4836 46.1184 -57.0046 -47.7304 -51.4957 -49.0724 21.7079 TIMING: 33000 CPU: 86.1748, 0.00258766/step Wall: 86.1748, 0.00258766/step, 0 hours remaining, 201.121094 MB of memory in use. ENERGY: 33000 331.2076 1020.1391 1775.9924 53.5091 -263156.3571 30802.7609 79.9765 0.0000 12736.0173 -216356.7542 110.2567 -229092.7715 -216316.8492 110.2990 -62.7058 -21.4838 536270.9368 -15.1424 -15.2463 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 -45.2373 -17.421 -47.4536 96.6362 21.8421 -8.2062 -79.2599 2.16601 -160.851 GPRESSURE: 33000 -5.65183 -49.3337 -72.4358 136.566 38.0413 69.0996 -82.99 -52.5553 -96.6828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 33000 331.2076 1020.1391 1775.9924 53.5091 -263156.3581 30802.7610 79.9765 0.0000 12735.6336 -216357.1387 110.2534 -229092.7724 -216318.2673 110.2534 -61.4155 -21.4311 536270.9368 -61.4155 -21.4311 PRESSURE: 33040 -101.18 -103.35 58.569 9.63941 -98.5185 -88.7142 19.6695 -63.1442 67.4636 GPRESSURE: 33040 -52.9916 -113.317 28.5836 -1.58928 -57.3508 -87.7211 23.3224 -60.6609 105.727 PRESSAVG: 33040 -106.019 -27.0867 -60.3918 86.4622 -6.29941 -69.474 -100.275 -47.1418 81.3575 GPRESSAVG: 33040 -109.209 -22.3589 -61.1598 74.2227 -3.92613 -68.7398 -98.8214 -50.6425 82.7659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33040 CPU: 86.3238, 0.00255024/step Wall: 86.3238, 0.00255024/step, 0.000396704 hours remaining, 201.246094 MB of memory in use. ENERGY: 33040 335.8614 1036.7627 1762.7909 47.4061 -263168.0101 30837.2388 79.8533 0.0000 12724.1723 -216343.9246 110.1541 -229068.0969 -216303.3142 110.3363 -44.0784 -1.5384 536725.0197 -10.3202 -10.1231 PRESSURE: 33080 -53.308 -66.6511 -91.5451 -19.2611 172.881 -100.929 -149.494 -72.6751 -111.578 GPRESSURE: 33080 -80.4896 -72.3298 -40.9561 52.8325 249.571 -49.8728 -184.409 -148.512 -49.6067 PRESSAVG: 33080 39.6817 -73.2246 -16.2546 6.50333 -34.7833 -60.5994 -67.6259 -30.8381 4.73696 GPRESSAVG: 33080 41.1218 -71.4874 -14.7642 16.1323 -37.1739 -60.5949 -60.4821 -39.2955 5.63122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33080 CPU: 86.4254, 0.00253908/step Wall: 86.4254, 0.00253908/step, 0.000366756 hours remaining, 201.246094 MB of memory in use. ENERGY: 33080 316.3487 1029.1238 1761.4463 49.5877 -262954.1358 30637.5819 76.4574 0.0000 12766.6863 -216316.9037 110.5222 -229083.5900 -216276.0269 110.4929 2.6651 39.8250 536277.3516 3.2118 3.1930 PRESSURE: 33120 12.2006 -34.8102 47.4952 -60.5913 -134.922 -94.9922 31.035 -86.4241 -142.384 GPRESSURE: 33120 65.6147 -85.5851 68.4731 -43.2793 -120.397 -89.4218 -14.2897 -30.0961 -86.6704 PRESSAVG: 33120 54.5019 -79.0634 -12.595 -71.7753 -38.7438 -17.1658 -51.8224 3.00623 -55.7537 GPRESSAVG: 33120 54.5055 -82.9485 -5.5404 -72.5555 -36.1877 -22.9784 -61.6293 14.0393 -57.9523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33120 CPU: 86.527, 0.00254111/step Wall: 86.527, 0.00254111/step, 0.000338815 hours remaining, 201.246094 MB of memory in use. ENERGY: 33120 345.6694 1015.3180 1762.3021 55.4636 -263115.4982 30738.4741 73.2614 0.0000 12823.8082 -216301.2014 111.0167 -229125.0096 -216260.6710 110.2994 -88.3682 -47.1508 536463.2632 -13.3319 -13.2115 PRESSURE: 33160 253.742 -2.53731 60.0246 -64.1159 -53.7446 -28.0381 96.9864 -16.8148 -141.119 GPRESSURE: 33160 233.963 -14.4786 59.0862 -93.8572 -8.6681 -3.48666 88.4223 7.69313 -54.3946 PRESSAVG: 33160 72.8381 -24.3667 28.5677 -71.3168 -1.42017 -90.4886 42.4505 -87.47 -70.4663 GPRESSAVG: 33160 70.6316 -26.6011 18.8181 -70.1034 -3.0302 -85.9504 46.2869 -90.5451 -66.7514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33160 CPU: 86.6286, 0.00253931/step Wall: 86.6286, 0.00253931/step, 0.00031036 hours remaining, 201.246094 MB of memory in use. ENERGY: 33160 321.9274 1044.9576 1770.1215 50.2923 -263129.9834 30784.2007 74.3159 0.0000 12793.5399 -216290.6280 110.7547 -229084.1679 -216248.5272 110.3843 19.6262 56.9667 536348.8709 0.3172 0.2833 PRESSURE: 33200 -231.08 -7.16898 -40.5905 -5.55217 -46.6812 -139.901 24.5722 -128.596 -66.8707 GPRESSURE: 33200 -183.024 -35.5991 -33.3601 -2.8191 -20.7859 -110.9 -4.72467 -125.6 -28.8294 PRESSAVG: 33200 61.1571 -56.4898 11.2927 -91.9928 -0.154902 -57.6365 71.424 -49.2666 -12.2625 GPRESSAVG: 33200 60.8774 -48.3594 13.4049 -102.721 1.40936 -56.9019 73.2737 -52.4963 -12.8924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33200 CPU: 86.7306, 0.00255014/step Wall: 86.7306, 0.00255014/step, 0.000283349 hours remaining, 201.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33200 298.2157 1038.6651 1761.2929 50.2079 -262956.1306 30683.1391 76.1401 0.0000 12795.6445 -216252.8255 110.7729 -229048.4700 -216210.9415 110.7096 -114.8773 -77.5464 536752.6763 16.2466 16.4648 PRESSURE: 33240 222.938 64.3349 -6.11574 108.647 220.124 -127.45 77.0684 -106.381 -143.156 GPRESSURE: 33240 230.481 73.8757 -28.4274 119.113 317.377 -121.304 93.19 -107.926 -134.524 PRESSAVG: 33240 19.2297 30.4555 45.0288 59.9093 -32.7912 -97.5931 110.926 -73.2785 40.1445 GPRESSAVG: 33240 22.4606 22.2358 35.5527 68.4558 -33.4754 -102.005 112.862 -69.8234 37.7449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33240 CPU: 86.8327, 0.0025519/step Wall: 86.8327, 0.0025519/step, 0.00025519 hours remaining, 201.246094 MB of memory in use. ENERGY: 33240 339.0336 1019.1623 1756.7942 47.1645 -263351.1119 31101.1485 81.3314 0.0000 12770.8184 -216235.6590 110.5580 -229006.4774 -216197.0272 110.6684 99.9685 137.7782 536247.0002 8.8610 8.9100 PRESSURE: 33280 -127.585 -137.356 -9.21174 -106.53 -198.604 -133.874 74.3952 -84.5493 -89.5331 GPRESSURE: 33280 -67.1728 -186.366 51.0299 -95.8403 -161.814 -197.189 64.8754 -39.4087 -73.9399 PRESSAVG: 33280 14.8386 -20.6753 -95.8839 11.4565 67.4561 -76.2475 -7.39473 -43.8365 -73.9339 GPRESSAVG: 33280 14.5173 -16.8872 -79.1369 7.80428 66.9983 -69.6992 -16.6925 -50.4894 -72.8837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33280 CPU: 86.9345, 0.00254539/step Wall: 86.9345, 0.00254539/step, 0.000226257 hours remaining, 201.246094 MB of memory in use. ENERGY: 33280 342.1450 1041.2812 1749.8175 45.3621 -263057.2383 30766.5195 86.0356 0.0000 12799.4232 -216226.6542 110.8056 -229026.0774 -216186.1701 110.7775 -138.5740 -100.9756 536366.3405 2.7869 2.8773 PRESSURE: 33320 20.4865 81.2153 -83.5842 122.724 21.3142 -19.2664 27.927 -1.0194 41.3746 GPRESSURE: 33320 71.9817 75.4184 -51.8003 118.507 69.4495 -17.9887 7.78306 47.2558 58.2358 PRESSAVG: 33320 -28.7075 -49.7133 -80.4702 -14.2325 34.5335 -48.6375 10.5004 -9.2922 -12.1874 GPRESSAVG: 33320 -26.889 -53.1526 -88.7696 -5.08839 36.6005 -57.5531 20.6862 2.19362 -15.1552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33320 CPU: 87.0363, 0.00254624/step Wall: 87.0363, 0.00254624/step, 0.000198041 hours remaining, 201.246094 MB of memory in use. ENERGY: 33320 333.5651 1034.1209 1753.4320 48.3749 -263241.7665 30932.6324 83.2413 0.0000 12841.7203 -216214.6795 111.1718 -229056.3999 -216176.3394 110.7683 27.7251 66.5557 536243.0946 -2.1205 -1.8145 PRESSURE: 33360 -31.0902 -138.851 -174.865 -58.7633 1.17154 -93.2938 -57.0789 -91.8307 -4.01509 GPRESSURE: 33360 27.1311 -128.739 -220.7 -82.3782 36.3525 -97.6908 -30.5855 -69.7823 23.2732 PRESSAVG: 33360 -15.3062 -92.297 -60.3037 -33.4088 -58.3842 -91.3762 61.0386 -83.4708 43.597 GPRESSAVG: 33360 -17.1289 -86.4194 -62.386 -39.4376 -60.1024 -79.4122 56.905 -86.4938 46.2523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33360 CPU: 87.1387, 0.00255918/step Wall: 87.1387, 0.00255918/step, 0.000170612 hours remaining, 201.246094 MB of memory in use. ENERGY: 33360 339.7086 1033.5585 1766.8098 51.4031 -263190.6091 30872.0622 82.6923 0.0000 12874.9942 -216169.3802 111.4598 -229044.3744 -216131.4297 111.2359 -11.3112 28.9189 536556.8399 -10.0311 -10.3263 PRESSURE: 33400 161.027 42.5052 -10.4705 134.625 -169.628 -142.246 37.1144 -162.366 -67.3676 GPRESSURE: 33400 196.107 38.3556 36.7466 118.581 -129.549 -129.688 6.55624 -184.642 -25.7365 PRESSAVG: 33400 61.6902 -11.4225 -52.9684 78.7861 -17.1675 -121.598 30.0643 -130.701 -35.5209 GPRESSAVG: 33400 60.3198 -15.4876 -49.5916 76.9523 -15.5765 -122.819 33.8494 -134.394 -35.5591 TIMING: 33400 CPU: 87.2404, 0.00254292/step Wall: 87.2404, 0.00254292/step, 0.000141274 hours remaining, 201.246094 MB of memory in use. ENERGY: 33400 323.5662 1035.5717 1753.1099 55.2996 -263018.0553 30809.2313 80.6752 0.0000 12794.8035 -216165.7977 110.7656 -228960.6012 -216126.2135 111.0728 -25.3227 13.6072 536547.7954 3.0006 3.0614 PRESSURE: 33440 -46.4903 37.9967 108.345 107.715 -65.9326 -40.0534 131.04 -29.3849 -137.855 GPRESSURE: 33440 -21.5014 71.043 101.26 79.4552 -48.7684 -48.7192 107.68 -41.2948 -66.056 PRESSAVG: 33440 89.9578 -9.34601 -1.06281 73.8059 -9.39636 -21.9553 26.1494 -32.4584 -40.3549 GPRESSAVG: 33440 88.5892 -13.3527 2.87333 73.5135 -11.7226 -26.1611 20.4229 -30.7222 -37.521 TIMING: 33440 CPU: 87.3423, 0.00254749/step Wall: 87.3423, 0.00254749/step, 0.000113222 hours remaining, 201.246094 MB of memory in use. ENERGY: 33440 310.0325 1041.8788 1746.4265 49.9739 -262843.5614 30648.3174 71.1151 0.0000 12848.8211 -216126.9961 111.2332 -228975.8172 -216086.9429 111.0064 -83.4260 -45.4420 536505.4101 13.4022 13.1152 PRESSURE: 33480 12.5366 -93.7485 23.6202 -60.1234 -125.94 -75.0849 19.4018 -34.0804 -73.8752 GPRESSURE: 33480 36.0519 -75.0273 45.1434 -61.0798 -73.6304 -102.857 13.0876 27.8756 -34.4484 PRESSAVG: 33480 114.058 -11.4363 -34.9855 35.2305 -87.5215 -114.448 -25.2895 -86.2876 -40.0204 GPRESSAVG: 33480 114.891 -2.44007 -44.4183 35.5386 -85.9722 -109.057 -19.2459 -85.5275 -43.4394 TIMING: 33480 CPU: 87.4443, 0.0025502/step Wall: 87.4443, 0.0025502/step, 8.50067e-05 hours remaining, 201.246094 MB of memory in use. ENERGY: 33480 346.1916 1013.1863 1748.1692 48.3932 -262855.5099 30696.1774 67.3026 0.0000 12842.7646 -216093.3250 111.1808 -228936.0896 -216050.7257 111.2340 -62.4263 -24.0090 536289.1439 -4.4946 -4.8401 PRESSURE: 33520 24.8177 -61.0035 -79.2443 -43.6052 257.531 -101.995 -35.887 -80.2913 148.693 GPRESSURE: 33520 89.6222 -67.8129 -102.506 -23.8275 289.432 -106.125 -27.0472 -97.7901 167.596 PRESSAVG: 33520 -20.1762 -79.0251 -4.96505 -58.2311 -20.846 -93.4121 7.4273 -57.0909 -1.4221 GPRESSAVG: 33520 -18.8113 -84.4156 1.2601 -63.846 -22.1384 -103.8 3.01136 -51.2255 -1.69079 TIMING: 33520 CPU: 87.546, 0.00254178/step Wall: 87.546, 0.00254178/step, 5.64839e-05 hours remaining, 201.246094 MB of memory in use. ENERGY: 33520 338.2050 1027.9357 1746.6393 50.2094 -263259.6200 31079.1295 70.7744 0.0000 12852.7702 -216093.9565 111.2674 -228946.7267 -216052.1005 111.2658 143.6805 182.2168 536188.8993 -14.1481 -14.2135 PRESSURE: 33560 40.8892 -79.8011 -41.2134 -102.557 -423.913 -20.5053 -4.18063 -52.2436 -283.578 GPRESSURE: 33560 45.4063 -57.6677 1.00424 -107.514 -357.459 8.19861 -49.5005 -87.4428 -246.554 PRESSAVG: 33560 50.2341 -50.8533 3.25681 -48.7328 -8.51614 -57.4341 47.6569 -63.5657 -26.1413 GPRESSAVG: 33560 47.7266 -48.6627 -0.46276 -46.2933 -7.12337 -52.4102 47.0824 -63.3028 -25.5957 TIMING: 33560 CPU: 87.6478, 0.00254573/step Wall: 87.6478, 0.00254573/step, 2.82859e-05 hours remaining, 201.246094 MB of memory in use. ENERGY: 33560 337.2766 1046.9943 1761.8966 48.7049 -262883.6734 30655.9479 80.2457 0.0000 12857.5186 -216095.0888 111.3085 -228952.6074 -216056.9704 111.4793 -222.2007 -186.2024 537025.6022 5.1922 5.0025 PRESSURE: 33600 -206.751 -172.585 25.3587 -216.867 96.5685 18.4132 42.2727 -27.1664 84.3462 GPRESSURE: 33600 -140.706 -173.489 31.2874 -216.63 111.823 21.8174 37.2872 -9.85165 116.105 PRESSAVG: 33600 -12.456 -22.6176 5.88283 -61.2264 55.429 -61.2548 29.5052 -103.272 27.5421 GPRESSAVG: 33600 -13.2026 -23.9266 11.608 -58.0252 53.572 -59.6457 27.2014 -115.944 29.4447 TIMING: 33600 CPU: 87.7493, 0.00253707/step Wall: 87.7493, 0.00253707/step, 0 hours remaining, 201.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33600 311.3200 1078.8507 1762.8844 49.7712 -262925.6383 30707.9841 78.4799 0.0000 12798.0825 -216138.2655 110.7940 -228936.3480 -216098.3333 111.4369 -8.6121 29.0739 536568.9362 23.5050 23.2714 TCL: Setting parameter langevintemp to 115 TCL: Setting parameter langevinpistontemp to 115 TCL: Running for 600 steps PRESSURE: 33600 -205.569 -172.937 27.0507 -217.219 92.1311 17.7769 43.9647 -27.8023 83.6702 GPRESSURE: 33600 -141.021 -173.189 31.6887 -216.33 111.789 22.2991 37.6885 -9.36958 115.922 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 311.3200 1078.8507 1762.8844 49.7712 -262925.6386 30707.9841 78.4799 0.0000 12797.6927 -216138.6556 110.7906 -228936.3483 -216097.7423 110.7906 -9.9224 28.8969 536568.9362 -9.9224 28.8969 PRESSURE: 33640 -116.112 -50.0305 -20.1057 -93.1535 -28.2318 -36.4654 3.45141 -59.7966 -215.543 GPRESSURE: 33640 -57.0904 -8.97576 -4.8681 -95.9425 6.63508 20.4423 -26.1238 -97.2242 -192.783 PRESSAVG: 33640 -15.1211 15.8322 -24.1595 -33.6713 27.6914 -35.5336 -7.32305 -70.0285 -48.3212 GPRESSAVG: 33640 -12.0727 18.9185 -26.1398 -37.9275 26.2894 -34.9292 -8.67052 -61.1853 -48.9431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33640 CPU: 87.8566, 0.00253856/step Wall: 87.8566, 0.00253855/step, 0.000394886 hours remaining, 201.246094 MB of memory in use. ENERGY: 33640 352.4304 1036.4956 1762.3025 49.5124 -262999.4274 30678.1963 77.9555 0.0000 12923.4080 -216119.1267 111.8789 -229042.5347 -216073.9797 111.2281 -119.9623 -81.0796 536399.5898 -11.9170 -11.5755 PRESSURE: 33680 16.3514 -47.6997 -138.078 -21.2769 -55.5109 -127.155 -91.8528 -144.05 -121.369 GPRESSURE: 33680 60.4451 -76.6413 -147.306 5.83484 3.25403 -94.9251 -72.0475 -121.662 -104.132 PRESSAVG: 33680 41.9013 -62.9722 -78.1643 -69.7105 -25.7939 -65.737 -51.3335 -85.0928 -7.18136 GPRESSAVG: 33680 42.2367 -61.954 -82.6712 -67.2414 -23.9275 -61.7614 -40.8259 -88.1504 -9.574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33680 CPU: 87.9582, 0.0025399/step Wall: 87.9582, 0.0025399/step, 0.000366875 hours remaining, 201.246094 MB of memory in use. ENERGY: 33680 322.0277 1059.8877 1751.6253 54.9388 -262969.7173 30716.3547 80.8480 0.0000 12900.8167 -216083.2184 111.6834 -228984.0351 -216044.4783 111.7745 -53.5094 -13.4776 536173.2685 2.9753 2.9117 PRESSURE: 33720 113.163 26.3416 -7.99221 102.166 -142.635 -98.094 102.014 -123.87 -26.4654 GPRESSURE: 33720 156.259 -28.8988 11.2203 115.81 -87.4791 -124.852 53.0966 -116.25 -9.22302 PRESSAVG: 33720 110.288 7.58074 23.7332 60.1356 -32.5498 -76.2276 110.467 -96.5806 -60.3643 GPRESSAVG: 33720 109.745 6.16885 25.1364 60.0786 -31.4921 -76.6996 104.337 -95.7376 -60.9232 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33720 CPU: 88.06, 0.00254508/step Wall: 88.06, 0.00254508/step, 0.000339344 hours remaining, 201.246094 MB of memory in use. ENERGY: 33720 330.9421 1049.0031 1756.1341 45.6001 -262858.7870 30654.9810 83.6344 0.0000 12884.4500 -216054.0422 111.5417 -228938.4922 -216014.8846 111.6378 -18.6460 19.8523 536216.6232 5.7913 5.7766 PRESSURE: 33760 -45.9208 -110.931 -43.3847 -52.8676 -294.279 -1.31934 59.2198 -31.7638 -109.439 GPRESSURE: 33760 1.94395 -90.9971 71.0672 -70.7186 -238.976 -44.5774 -17.5603 2.55327 -91.2596 PRESSAVG: 33760 38.6331 -61.7082 -44.7981 13.6108 -45.2375 -84.6915 69.007 -110.363 9.74077 GPRESSAVG: 33760 38.0032 -66.8131 -43.5821 14.5772 -43.4755 -91.6323 67.279 -105.659 8.41774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33760 CPU: 88.1617, 0.00254224/step Wall: 88.1617, 0.00254224/step, 0.000310718 hours remaining, 201.246094 MB of memory in use. ENERGY: 33760 325.2108 1043.4232 1769.8251 53.3650 -262687.1839 30469.4997 82.9347 0.0000 12900.0098 -216042.9156 111.6764 -228942.9254 -216002.2866 111.5911 -149.8796 -109.4304 536693.1268 1.0455 0.9818 PRESSURE: 33800 -233.202 39.8954 21.4553 42.8639 4.63815 -147.44 72.8954 -196.09 -215.49 GPRESSURE: 33800 -188.096 30.2864 16.67 47.4199 43.4477 -62.1128 108.219 -280.983 -180.311 PRESSAVG: 33800 43.2412 -12.3883 -36.2196 18.5787 -48.592 -76.4537 31.9188 -115.685 21.307 GPRESSAVG: 33800 45.1447 -10.2754 -34.5393 17.6092 -52.6651 -71.6911 29.8575 -121.078 23.8305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33800 CPU: 88.264, 0.00255679/step Wall: 88.264, 0.00255679/step, 0.000284087 hours remaining, 201.246094 MB of memory in use. ENERGY: 33800 336.3858 1041.2552 1767.3758 49.3853 -262828.0500 30627.4700 77.4334 0.0000 12898.7191 -216030.0253 111.6652 -228928.7444 -215990.7545 111.4723 -148.0180 -108.3196 536425.6973 5.3187 5.4367 PRESSURE: 33840 -111.875 3.00093 -2.66332 -10.1128 -130.077 -80.9156 42.15 -102.815 -58.4428 GPRESSURE: 33840 -82.865 -10.9798 37.7667 7.98059 -87.924 -99.4353 29.419 -95.6632 -22.5186 PRESSAVG: 33840 -72.3952 -51.7205 -44.0036 -59.6223 4.00431 -49.6602 9.73324 -91.1403 17.2009 GPRESSAVG: 33840 -77.5365 -48.4499 -49.9356 -56.3578 10.5851 -45.88 18.2985 -93.6412 14.5841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33840 CPU: 88.3659, 0.0025466/step Wall: 88.3659, 0.0025466/step, 0.00025466 hours remaining, 201.246094 MB of memory in use. ENERGY: 33840 332.2585 1062.7387 1763.8461 48.9026 -262867.3775 30620.2305 79.4238 0.0000 12964.2505 -215995.7267 112.2325 -228959.9773 -215953.7995 111.6947 -100.1317 -64.4358 536432.3278 -17.0633 -17.4558 PRESSURE: 33880 -127.169 -58.0444 60.8762 -46.1186 -307.246 -118.237 90.5113 -75.2407 -289.123 GPRESSURE: 33880 -94.1805 -96.4884 95.4748 -40.8619 -245.299 -177.43 86.8794 -23.6127 -266.016 PRESSAVG: 33880 -46.2238 -43.5269 -3.69993 -41.5968 48.6037 -69.9339 35.4468 -55.9175 26.2646 GPRESSAVG: 33880 -42.4712 -52.9484 1.56271 -36.4775 43.1771 -81.6625 30.3895 -49.6827 26.8917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33880 CPU: 88.4677, 0.00254547/step Wall: 88.4677, 0.00254547/step, 0.000226264 hours remaining, 201.246094 MB of memory in use. ENERGY: 33880 316.7399 1058.0869 1750.0499 47.7881 -262626.5488 30442.7729 81.9074 0.0000 12931.0981 -215998.1056 111.9455 -228929.2037 -215954.3324 111.9570 -241.1795 -201.8318 536469.6188 9.5482 9.1992 PRESSURE: 33920 -147.138 21.3025 35.8297 13.4979 -110.322 -14.0138 10.0885 -6.49647 11.8695 GPRESSURE: 33920 -120.545 -36.6964 50.8841 53.4457 -76.4289 -6.5667 13.8168 14.0917 71.2696 PRESSAVG: 33920 -36.5707 18.9856 46.1418 26.546 -24.4545 -76.4443 53.1076 -39.7478 6.42481 GPRESSAVG: 33920 -39.4109 28.123 43.1046 21.6437 -21.1663 -74.9451 58.4141 -42.0631 6.1187 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33920 CPU: 88.569, 0.00253356/step Wall: 88.569, 0.00253356/step, 0.000197055 hours remaining, 201.246094 MB of memory in use. ENERGY: 33920 328.4691 1029.8024 1768.5780 42.4108 -263006.3047 30747.6155 77.4302 0.0000 13040.9783 -215971.0205 112.8968 -229011.9988 -215929.1681 111.9151 -81.8634 -41.9014 535990.6151 -18.2002 -18.1529 PRESSURE: 33960 -67.0737 -84.685 -82.3709 -132.438 -144.871 -81.1422 -87.6211 -102.482 -35.7444 GPRESSURE: 33960 -26.3465 -117.424 -119.546 -121.79 -98.1286 -35.023 -89.0746 -143.426 -9.73655 PRESSAVG: 33960 56.4706 -9.96436 -73.0784 -31.3555 -64.0488 -103.742 -94.3891 -120.477 28.5661 GPRESSAVG: 33960 56.9674 -7.87035 -68.2033 -31.1899 -65.6159 -99.7833 -97.2513 -126.311 29.4387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33960 CPU: 88.6709, 0.00254727/step Wall: 88.6709, 0.00254727/step, 0.000169818 hours remaining, 201.246094 MB of memory in use. ENERGY: 33960 329.3858 1043.0317 1757.9405 52.1029 -262669.9955 30532.7643 78.5016 0.0000 12924.6553 -215951.6135 111.8897 -228876.2689 -215912.8089 112.2504 -82.5629 -44.7372 536262.0956 6.9960 6.9301 WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34000 150.044 -71.4601 -80.8919 -102.564 -154.432 18.1852 -41.2713 44.8975 26.354 GPRESSURE: 34000 179.575 -79.6944 -99.6816 -84.9663 -129.58 19.7013 -38.2227 70.3877 91.93 PRESSAVG: 34000 31.8469 -26.6911 -13.9567 -71.7879 -80.4208 -42.0122 10.2136 -44.5735 24.8852 GPRESSAVG: 34000 31.8975 -28.6241 -14.2479 -72.3448 -78.6432 -43.1996 14.9487 -32.5269 23.4184 TIMING: 34000 CPU: 88.7807, 0.00274573/step Wall: 88.7807, 0.00274573/step, 0.00015254 hours remaining, 201.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34000 314.1686 1060.7267 1753.3608 47.1569 -263012.0672 30793.5373 78.3169 0.0000 13022.7247 -215942.0751 112.7387 -228964.7998 -215900.6753 112.0403 7.3222 47.3085 535817.5395 -7.8962 -7.7757 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 PRESSURE: 34040 9.79563 -61.452 -10.2827 -58.5481 -41.7697 -126.342 53.1784 -84.1196 -60.2607 GPRESSURE: 34040 41.246 -30.782 10.4263 -77.8931 7.07054 -87.2006 82.3405 -124.679 -22.98 PRESSAVG: 34040 136.42 -74.734 -65.2085 -81.1092 -97.329 -32.7677 -16.5101 7.47888 2.03973 GPRESSAVG: 34040 139.677 -71.8669 -64.204 -81.3236 -102.898 -27.2299 -22.7386 1.30097 4.20705 TIMING: 34040 CPU: 88.9295, 0.00371867/step Wall: 88.9295, 0.00371867/step, 0.000165274 hours remaining, 201.371094 MB of memory in use. ENERGY: 34040 337.1969 1037.1470 1774.4140 52.2319 -262912.5731 30770.8951 81.4009 0.0000 12960.3859 -215898.9014 112.1991 -228859.2872 -215857.7954 112.4453 -30.7449 8.4455 536220.6064 13.7101 13.6620 PRESSURE: 34080 107.131 52.4211 -11.7799 65.1173 -176.163 57.678 44.2303 80.8229 -115.447 GPRESSURE: 34080 138.414 6.54527 -39.07 86.4165 -102.15 71.2168 60.2843 65.7362 -91.4825 PRESSAVG: 34080 90.2771 23.2718 -9.22181 27.7923 -56.823 -32.4707 59.3669 3.43502 -64.7524 GPRESSAVG: 34080 91.5548 17.1427 -7.09658 28.1993 -53.6005 -32.8277 57.2737 1.63604 -69.4611 TIMING: 34080 CPU: 89.0313, 0.0025455/step Wall: 89.0313, 0.0025455/step, 8.48499e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 34080 337.4158 1031.2191 1775.2729 46.9643 -262735.7579 30676.0131 82.1393 0.0000 12896.3445 -215890.3888 111.6446 -228786.7333 -215848.5863 111.9092 -61.4930 -18.4061 536548.6049 -10.4328 -10.5023 PRESSURE: 34120 -11.6654 -117.36 -96.1806 -77.3797 188.897 -10.0968 -22.7803 -23.4252 -47.5876 GPRESSURE: 34120 3.35192 -73.37 -167.642 -18.7351 200.301 25.3827 11.795 -71.0608 54.2986 PRESSAVG: 34120 41.057 -63.1189 -92.0911 -41.1937 81.3554 -110.889 -34.7274 -112.616 -101.229 GPRESSAVG: 34120 38.5884 -54.4668 -93.9597 -40.5169 77.6595 -115.258 -26.9429 -110.311 -95.9279 TIMING: 34120 CPU: 89.133, 0.00254136/step Wall: 89.133, 0.00254136/step, 5.64748e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 34120 328.8957 1061.9614 1764.4865 47.7522 -263115.1469 30894.8077 76.8940 0.0000 13043.8189 -215896.5304 112.9213 -228940.3493 -215854.7707 112.2616 43.2147 85.9839 535946.9151 7.0613 6.7734 PRESSURE: 34160 48.2519 -86.847 31.8941 30.3776 -23.8223 44.4003 118.143 -4.17037 -33.2396 GPRESSURE: 34160 137.522 -100.596 25.4559 16.8741 -6.95294 50.6239 63.2914 -14.9707 -18.1506 PRESSAVG: 34160 53.7696 -84.3582 -17.9875 -0.94483 -9.71484 -37.8849 68.758 -69.1445 -18.383 GPRESSAVG: 34160 53.1605 -87.4836 -17.3948 -1.8691 -5.61049 -37.771 64.5386 -70.2952 -22.1602 TIMING: 34160 CPU: 89.2347, 0.00254338/step Wall: 89.2347, 0.00254338/step, 2.82598e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 34160 322.9774 1051.6062 1758.7172 48.1285 -262970.8462 30792.7615 80.3061 0.0000 13034.2786 -215882.0705 112.8388 -228916.3491 -215842.7941 112.6381 -2.9367 37.4727 536059.0241 8.5573 8.4633 PRESSURE: 34200 66.9014 -100.047 -1.20268 33.6445 150.428 -62.907 43.4237 -97.5805 24.0163 GPRESSURE: 34200 122.964 -77.6556 2.36325 55.1702 160.786 -42.8538 43.5739 -36.1314 71.3541 PRESSAVG: 34200 39.952 -45.8223 9.94173 79.9006 -34.6749 -77.1758 82.6543 -116.973 -33.3426 GPRESSAVG: 34200 41.2859 -42.7017 7.39686 73.9772 -34.8947 -75.8959 80.8571 -113.857 -34.6517 TIMING: 34200 CPU: 89.336, 0.00253151/step Wall: 89.336, 0.00253151/step, 0 hours remaining, 201.371094 MB of memory in use. ENERGY: 34200 321.6379 1060.5947 1759.2014 48.5583 -263038.0063 30925.8494 81.3865 0.0000 13008.6966 -215832.0814 112.6173 -228840.7780 -215791.3536 112.6663 80.4485 118.3681 536030.9346 -9.3552 -9.4202 TCL: Setting parameter langevintemp to 116 TCL: Setting parameter langevinpistontemp to 116 TCL: Running for 600 steps PRESSURE: 34200 62.6341 -103.034 -0.690603 30.6567 150.058 -62.0798 43.9355 -96.7535 24.0337 GPRESSURE: 34200 122.85 -77.635 2.09642 55.1907 160.496 -42.8989 43.3068 -36.1767 71.6483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 34200 321.6379 1060.5947 1759.2014 48.5583 -263038.0064 30925.8493 81.3865 0.0000 13008.3031 -215832.4751 112.6139 -228840.7782 -215792.1028 112.6139 78.9087 118.3313 536030.9346 78.9087 118.3313 PRESSURE: 34240 -87.0143 -83.9316 55.1278 23.0626 -212.569 -25.5925 91.0633 -74.7559 -142.798 GPRESSURE: 34240 -25.6483 -135.16 42.102 83.588 -185.391 3.03042 111.137 -71.3899 -119.434 PRESSAVG: 34240 42.6705 -45.6188 17.254 78.5914 -41.4224 -0.799057 44.2788 -42.1495 -11.6391 GPRESSAVG: 34240 39.5952 -46.5744 22.4207 79.4057 -41.7077 -1.53588 43.0878 -41.402 -7.95554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34240 CPU: 89.4437, 0.00255557/step Wall: 89.4437, 0.00255557/step, 0.000397533 hours remaining, 201.371094 MB of memory in use. ENERGY: 34240 340.2928 1047.3986 1768.9034 52.5394 -262616.6379 30554.9526 84.7492 0.0000 12971.4851 -215796.3168 112.2951 -228767.8020 -215756.1555 112.6815 -147.4606 -110.1578 536380.8043 -3.4637 -3.3560 PRESSURE: 34280 -131.315 -172.934 -20.5872 -164.246 -74.9921 -13.0858 -1.3747 -49.6098 -70.8101 GPRESSURE: 34280 -113.498 -168.653 -18.3499 -135.632 -51.9466 -18.5 -15.3588 3.24369 5.65265 PRESSAVG: 34280 58.6326 -89.0107 -15.1999 -26.975 -4.28862 -27.1121 14.9291 -65.027 -56.0696 GPRESSAVG: 34280 58.2852 -89.3114 -20.8331 -24.1065 -2.26976 -26.7403 18.5584 -71.2402 -57.3556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34280 CPU: 89.5457, 0.00254869/step Wall: 89.5457, 0.00254869/step, 0.000368144 hours remaining, 201.371094 MB of memory in use. ENERGY: 34280 344.3516 1082.6468 1768.2001 49.1469 -262713.0297 30579.0623 83.5597 0.0000 13046.1661 -215759.8962 112.9417 -228806.0623 -215718.7424 112.9685 -92.3725 -53.2640 536876.0768 -0.5752 -0.4467 PRESSURE: 34320 171.718 -35.1015 -60.3681 -125.132 -111.73 -67.5934 -28.351 -66.1019 -77.2754 GPRESSURE: 34320 212.5 -41.0226 -138.512 -127.028 -79.8177 -70.8683 20.455 -24.0411 -25.0647 PRESSAVG: 34320 127.122 -56.4193 1.535 -105.617 -6.61043 -39.7433 26.1059 -55.5234 -72.3745 GPRESSAVG: 34320 128.27 -64.2338 3.00756 -100.582 -8.19529 -42.364 29.0699 -53.8785 -71.738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34320 CPU: 89.6473, 0.00253989/step Wall: 89.6473, 0.00253989/step, 0.000338652 hours remaining, 201.371094 MB of memory in use. ENERGY: 34320 339.8252 1047.2452 1770.4622 55.0684 -262688.4798 30628.3971 81.1256 0.0000 13021.3583 -215744.9977 112.7269 -228766.3561 -215703.2743 112.9454 -5.7625 35.8726 536365.3473 16.0456 16.1124 PRESSURE: 34360 130.606 -39.8397 -42.4774 -113.238 -86.0115 -110.813 15.4628 -106.136 -52.6675 GPRESSURE: 34360 171.576 -53.1073 -32.2815 -132.697 -43.5506 -159.676 11.0883 -86.1482 -25.6375 PRESSAVG: 34360 101.351 14.2197 -13.8444 -80.1698 -5.50632 -65.1039 29.9615 -68.3658 -143.61 GPRESSAVG: 34360 101.546 21.0786 -15.8792 -84.5406 -8.92777 -65.6133 20.8158 -61.654 -139.598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34360 CPU: 89.7494, 0.00255343/step Wall: 89.7494, 0.00255343/step, 0.000312086 hours remaining, 201.371094 MB of memory in use. ENERGY: 34360 321.6568 1058.7798 1776.3744 52.9087 -262691.0847 30621.7811 78.3973 0.0000 13007.6854 -215773.5012 112.6085 -228781.1866 -215734.3764 112.7953 -2.6910 34.1292 536646.8933 -15.9219 -15.6600 PRESSURE: 34400 -57.4288 4.75824 29.1704 -69.9422 -208.602 -34.3563 150.218 -23.1801 -77.0282 GPRESSURE: 34400 -21.112 28.8048 53.3847 -82.0311 -144.436 -81.6746 126.917 17.2853 -65.4119 PRESSAVG: 34400 118.642 -65.4672 -15.6916 -142.387 -145.89 -18.1526 69.5656 -5.69038 34.8838 GPRESSAVG: 34400 116.519 -70.0911 -15.3784 -142.528 -140.781 -21.4737 77.2597 -4.36087 32.1979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34400 CPU: 89.8518, 0.00255925/step Wall: 89.8518, 0.00255925/step, 0.000284361 hours remaining, 201.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34400 337.1815 1045.7041 1762.3099 56.6784 -262644.1252 30498.0235 76.5493 0.0000 13121.5307 -215746.1478 113.5941 -228867.6785 -215703.4113 113.1095 -114.3530 -76.9868 536575.4491 2.5455 2.6453 PRESSURE: 34440 0.558423 -28.1913 48.3429 -78.1511 -248.353 -150.676 172.514 -155.684 -25.9417 GPRESSURE: 34440 12.9247 15.7442 32.8997 -50.6927 -201.298 -112.355 134.691 -167.963 33.9191 PRESSAVG: 34440 60.7266 -13.6196 -50.4643 -64.8839 16.3457 -67.7891 89.1756 -69.045 -39.0708 GPRESSAVG: 34440 61.3051 -16.3845 -50.4664 -59.8436 22.1091 -57.1025 89.4259 -75.5289 -44.7269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34440 CPU: 89.9539, 0.00255355/step Wall: 89.9539, 0.00255354/step, 0.000255354 hours remaining, 201.371094 MB of memory in use. ENERGY: 34440 341.1118 1077.8112 1755.1988 48.0941 -262654.1451 30572.0752 77.7517 0.0000 13068.8820 -215713.2201 113.1383 -228782.1021 -215670.3705 113.1311 -91.2455 -51.4846 536620.6827 12.6672 12.8958 PRESSURE: 34480 -20.2248 -87.3718 -9.69152 -128.489 -13.4098 -55.4182 98.4216 -41.9945 -51.728 GPRESSURE: 34480 10.2332 -122.677 -41.2902 -62.7196 17.7251 -101.943 113.681 22.8762 1.76158 PRESSAVG: 34480 -15.4799 -91.6904 64.6855 -141.599 -24.8209 -43.3038 179.851 -43.9109 16.5124 GPRESSAVG: 34480 -14.4989 -90.0917 65.0944 -140.841 -30.5175 -47.4608 178.039 -39.2414 21.2957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34480 CPU: 90.0555, 0.00253991/step Wall: 90.0555, 0.00253991/step, 0.00022577 hours remaining, 201.371094 MB of memory in use. ENERGY: 34480 346.9287 1067.8943 1770.8217 55.7083 -263066.3190 30921.6236 77.6489 0.0000 13098.3679 -215727.3256 113.3936 -228825.6935 -215686.6104 113.0722 -28.4542 9.9066 535817.3669 -7.9294 -7.9069 PRESSURE: 34520 -51.5019 -84.7014 108.532 -60.9827 -19.3934 -102.908 156.02 -93.3532 -51.618 GPRESSURE: 34520 -30.8323 -18.6225 104.053 -31.3035 1.00135 -121.883 134.085 -68.6245 24.8586 PRESSAVG: 34520 78.7345 -30.1877 -19.7852 -37.5246 -67.779 -87.975 55.5408 -76.7089 24.8364 GPRESSAVG: 34520 77.9838 -25.6289 -19.303 -39.0238 -63.2563 -81.7183 48.8782 -83.1272 21.6514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34520 CPU: 90.1573, 0.00254514/step Wall: 90.1573, 0.00254514/step, 0.000197955 hours remaining, 201.371094 MB of memory in use. ENERGY: 34520 336.7998 1083.4004 1754.2629 49.2300 -262871.7500 30779.1601 76.3784 0.0000 13072.6518 -215719.8666 113.1710 -228792.5184 -215676.5794 113.1136 -40.8378 -1.6574 535724.7315 11.9307 12.1263 PRESSURE: 34560 254.289 -113.614 -43.7645 -68.1556 -9.58453 -10.6269 -31.7819 -12.261 -97.7724 GPRESSURE: 34560 328.702 -77.4833 -107.242 -63.5969 -20.2583 -77.9747 56.5322 92.297 -53.1926 PRESSAVG: 34560 47.0697 -16.1494 9.88921 22.2764 -11.3718 -49.1101 34.4079 -46.1096 -66.6098 GPRESSAVG: 34560 50.7642 -11.3455 6.9381 14.8059 -18.5832 -55.9439 47.6045 -46.4554 -63.668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34560 CPU: 90.2589, 0.00253933/step Wall: 90.2589, 0.00253933/step, 0.000169289 hours remaining, 201.371094 MB of memory in use. ENERGY: 34560 327.4508 1055.7763 1763.2865 50.4073 -262900.9546 30814.4392 77.6879 0.0000 13119.0176 -215692.8890 113.5723 -228811.9066 -215649.5676 113.1375 48.9773 85.0838 535945.9890 -10.3040 -10.4957 PRESSURE: 34600 189.497 -86.2655 40.5787 -39.886 -77.1387 -181.559 76.9481 -157.339 -10.709 GPRESSURE: 34600 199.13 -119.509 110.121 -35.5112 -27.4439 -209.198 7.75616 -185.972 38.5508 PRESSAVG: 34600 121.413 -72.9994 -12.2528 -30.2705 -119.175 -128.894 12.298 -114.398 -4.88971 GPRESSAVG: 34600 117.337 -79.6213 -10.8715 -21.331 -117.55 -129.01 9.87232 -110.765 -2.98738 TIMING: 34600 CPU: 90.3608, 0.00254852/step Wall: 90.3608, 0.00254852/step, 0.000141584 hours remaining, 201.371094 MB of memory in use. ENERGY: 34600 324.9882 1069.0060 1752.3583 47.0673 -262766.5576 30761.0800 81.1710 0.0000 13059.1529 -215671.7339 113.0541 -228730.8867 -215629.6719 113.3472 33.8830 70.0791 536365.8124 -0.8840 -1.0669 PRESSURE: 34640 7.14019 -83.229 -87.1829 -14.6693 -231.037 -53.1255 -12.8096 -67.7366 -117.43 GPRESSURE: 34640 55.2558 -80.2649 -55.4476 -13.2985 -183.738 -12.7508 -8.84963 -69.877 -89.6286 PRESSAVG: 34640 37.0705 -99.2697 18.0559 -48.0718 -45.7709 -51.0798 70.3593 -43.7782 -2.80457 GPRESSAVG: 34640 41.064 -100.008 21.7149 -49.9525 -45.2438 -51.8657 63.5239 -45.2048 -6.84498 TIMING: 34640 CPU: 90.4623, 0.00253605/step Wall: 90.4623, 0.00253605/step, 0.000112713 hours remaining, 201.371094 MB of memory in use. ENERGY: 34640 354.5673 1065.0033 1760.7090 51.9683 -262653.9783 30587.3266 76.3872 0.0000 13118.5070 -215639.5096 113.5679 -228758.0166 -215596.7550 113.7211 -113.7755 -72.7036 536386.4221 -3.8350 -3.6749 PRESSURE: 34680 125.782 -79.9388 66.8807 -23.1511 -104.924 3.55573 162.688 -31.0198 -97.4778 GPRESSURE: 34680 130.048 -45.7277 16.797 -72.8204 -49.2001 -16.8089 168.575 -69.0989 -39.7456 PRESSAVG: 34680 102.879 -54.8615 -6.24331 13.7832 -93.4694 -101.741 83.8503 -128.718 -14.0191 GPRESSAVG: 34680 100.473 -52.7471 -7.06176 11.4025 -94.3294 -99.1791 89.1111 -130.537 -10.1778 TIMING: 34680 CPU: 90.5637, 0.00253441/step Wall: 90.5637, 0.00253441/step, 8.44803e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 34680 340.5964 1036.4338 1768.7909 49.4830 -262603.5585 30620.1922 79.3492 0.0000 13133.4379 -215575.2751 113.6972 -228708.7129 -215531.9543 113.3253 -25.5400 13.7007 536080.1998 -1.5365 -1.3448 PRESSURE: 34720 53.4117 -73.8643 -72.9427 -60.6027 -50.3814 -128.941 -12.828 -164.081 -49.6362 GPRESSURE: 34720 77.2627 -101.736 -31.5185 -109.314 15.0162 -105.645 -39.0116 -113.576 -12.2229 PRESSAVG: 34720 117.44 -65.5788 -31.9808 -29.5084 -20.0461 -60.4177 51.2095 -94.688 -49.5709 GPRESSAVG: 34720 114.3 -67.2226 -31.064 -27.659 -13.3925 -58.0227 50.9738 -97.2579 -53.7255 TIMING: 34720 CPU: 90.6652, 0.00253914/step Wall: 90.6652, 0.00253914/step, 5.64253e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 34720 348.9228 1054.9805 1758.1253 53.7421 -262707.8259 30686.7954 77.7488 0.0000 13148.3826 -215579.1285 113.8266 -228727.5111 -215535.3946 113.8766 -15.5353 26.6853 535932.7982 15.9411 15.7275 PRESSURE: 34760 53.1163 16.4761 -5.49198 37.3584 144.781 -23.8949 17.4592 -47.7267 -66.1555 GPRESSURE: 34760 117.892 20.2115 43.3278 65.3814 185.197 -106.759 32.0192 -17.4196 -60.8058 PRESSAVG: 34760 41.0247 -29.2126 -5.83979 -12.9697 -69.1471 -74.1438 35.5612 -103.069 9.4195 GPRESSAVG: 34760 45.2355 -23.3117 -0.00677345 -11.5655 -72.421 -84.0123 34.8901 -93.8585 8.82696 TIMING: 34760 CPU: 90.7662, 0.00252561/step Wall: 90.7662, 0.00252561/step, 2.80623e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 34760 337.6950 1071.9275 1767.3657 51.5182 -262772.3699 30788.9626 79.5877 0.0000 13121.6987 -215553.6146 113.5956 -228675.3133 -215512.9670 113.6329 43.9138 80.7611 536053.5934 -6.2343 -6.1195 PRESSURE: 34800 -7.25477 21.751 -5.0636 10.7708 -76.2035 -131.278 12.8829 -130.128 -34.4817 GPRESSURE: 34800 56.5868 -32.923 11.8105 11.1119 -34.5357 -120.867 -5.79358 -91.1267 -23.5191 PRESSAVG: 34800 85.1098 -66.6676 5.47123 -68.0786 17.9143 -27.5041 23.9633 -37.7928 -58.2396 GPRESSAVG: 34800 87.2004 -75.7004 -0.953944 -67.4756 18.4265 -24.1575 23.7696 -47.613 -59.9863 TIMING: 34800 CPU: 90.8672, 0.0025238/step Wall: 90.8672, 0.0025238/step, 0 hours remaining, 201.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34800 351.4862 1049.9639 1759.5429 54.5732 -262778.0770 30734.7055 80.8859 0.0000 13207.0920 -215539.8273 114.3348 -228746.9193 -215498.4303 113.8278 -39.3133 -0.4894 536080.9465 14.9281 15.2135 TCL: Setting parameter langevintemp to 117 TCL: Setting parameter langevinpistontemp to 117 TCL: Running for 600 steps PRESSURE: 34800 -7.89327 21.6765 -5.68594 10.6966 -77.4564 -131.831 12.2604 -130.681 -34.5108 GPRESSURE: 34800 56.1997 -33.0966 11.6327 10.9385 -34.4166 -120.98 -5.97152 -91.2401 -23.2531 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 351.4862 1049.9639 1759.5429 54.5732 -262778.0768 30734.7056 80.8859 0.0000 13206.6950 -215540.2241 114.3314 -228746.9191 -215499.6868 114.3314 -39.9535 -0.4900 536080.9465 -39.9535 -0.4900 PRESSURE: 34840 186.153 42.2504 -173.892 13.1304 -98.9116 -76.6445 -130.255 -60.5042 48.3743 GPRESSURE: 34840 229.532 59.3494 -163.113 22.5524 -110.753 -93.0143 -107.399 -7.85512 128.832 PRESSAVG: 34840 62.1086 52.2677 -44.7857 38.408 -64.7815 -125.352 -14.8684 -115.195 -38.6582 GPRESSAVG: 34840 60.1618 62.4399 -50.4277 35.8433 -67.6284 -119.658 -15.4867 -111.986 -34.1277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34840 CPU: 90.975, 0.00255182/step Wall: 90.975, 0.00255182/step, 0.00039695 hours remaining, 201.371094 MB of memory in use. ENERGY: 34840 345.7798 1043.2178 1760.2981 55.8828 -262674.9420 30722.1974 81.2814 0.0000 13150.7528 -215515.5319 113.8471 -228666.2847 -215475.1922 113.8387 45.2051 82.5367 535973.5456 -13.7770 -13.8648 PRESSURE: 34880 -117.043 24.9466 122.103 -50.7899 31.1583 -130.583 208.665 -122.928 -139.72 GPRESSURE: 34880 -112.329 11.5472 60.3293 -22.0794 83.9638 -157.471 244.918 -131.165 -81.4007 PRESSAVG: 34880 54.9561 65.4646 -59.2143 13.0557 -31.3798 -73.3548 9.47736 -64.5867 -48.8088 GPRESSAVG: 34880 54.256 61.7263 -57.8219 15.6802 -31.9615 -71.4112 13.7832 -60.3466 -47.8711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34880 CPU: 91.0765, 0.00253695/step Wall: 91.0765, 0.00253695/step, 0.000366448 hours remaining, 201.371094 MB of memory in use. ENERGY: 34880 358.7823 1083.1120 1755.1246 51.0490 -262631.6300 30602.6550 72.6468 0.0000 13194.6606 -215513.5997 114.2272 -228708.2603 -215472.1034 114.4945 -75.2017 -36.5887 535982.9909 -8.4108 -8.5255 PRESSURE: 34920 -84.248 57.7654 -82.2846 2.04234 -16.0467 -65.5474 -5.80165 -38.6908 -130.327 GPRESSURE: 34920 -51.2719 78.0275 -99.9188 33.7879 -0.0575425 -107.395 63.8582 2.5679 -71.1373 PRESSAVG: 34920 33.0562 54.9279 0.758212 -19.7628 -20.8956 -56.7457 87.1745 -45.5227 20.377 GPRESSAVG: 34920 32.8072 56.9058 4.70631 -24.5553 -20.0175 -60.7893 83.0514 -48.2527 19.3315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34920 CPU: 91.1781, 0.00254149/step Wall: 91.1781, 0.00254149/step, 0.000338866 hours remaining, 201.371094 MB of memory in use. ENERGY: 34920 361.5709 1054.9687 1765.1387 46.5401 -262613.6843 30642.6858 73.0185 0.0000 13154.2384 -215515.5232 113.8773 -228669.7616 -215473.6410 113.8586 -76.8738 -40.8223 536313.7458 10.8459 10.7071 PRESSURE: 34960 -125.616 -39.2816 -38.7272 -69.0186 -263.335 -119.92 57.8074 -104.595 -279.051 GPRESSURE: 34960 -121.285 -41.1016 -69.4127 -107.262 -182.058 -88.0341 40.9277 -121.494 -258.224 PRESSAVG: 34960 20.274 -42.2528 -97.7039 -90.3087 8.90813 -82.7522 -21.2957 -60.9348 -6.49114 GPRESSAVG: 34960 19.4924 -41.3518 -99.382 -91.5125 7.84932 -80.1903 -21.9372 -62.3387 -3.67128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34960 CPU: 91.2798, 0.00254141/step Wall: 91.2798, 0.00254141/step, 0.000310617 hours remaining, 201.371094 MB of memory in use. ENERGY: 34960 365.2923 1051.6829 1767.4075 46.8793 -262295.7169 30388.0729 77.6485 0.0000 13091.0254 -215507.7081 113.3300 -228598.7335 -215463.8246 113.8450 -222.6674 -187.1890 537002.2438 7.5636 7.8901 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES PRESSURE: 35000 -74.4205 -2.22412 -13.0444 49.2262 -62.9991 -70.442 56.2863 -69.7474 -204.416 GPRESSURE: 35000 -22.7171 47.4375 65.3178 -5.0534 -65.8371 -60.2729 67.4411 -85.4566 -137.261 PRESSAVG: 35000 64.267 -7.55461 -23.299 -2.0962 -35.9432 -79.7357 54.1489 -74.7696 -106.027 GPRESSAVG: 35000 68.6062 -12.8338 -20.2252 -2.30007 -35.4801 -82.7033 58.3607 -70.8279 -110.62 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35000 CPU: 91.4038, 0.00309962/step Wall: 91.4038, 0.00309962/step, 0.000344402 hours remaining, 201.371094 MB of memory in use. ENERGY: 35000 345.4193 1049.7477 1773.5274 53.3695 -262528.4650 30528.4593 81.2304 0.0000 13206.5835 -215490.1280 114.3304 -228696.7116 -215445.5446 114.1263 -113.9451 -75.2719 536278.5402 -25.9010 -25.8314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35040 -165.924 -93.1857 -76.6501 -10.8064 -71.3776 -112.559 -72.3139 -83.0291 -58.9509 GPRESSURE: 35040 -140.729 -86.4334 -110.215 0.069715 -19.7504 -136.364 -37.2904 -103.292 -21.9267 PRESSAVG: 35040 34.7812 -59.8892 -48.0279 17.2655 50.7271 -89.1596 -6.51336 -70.2011 -6.21748 GPRESSAVG: 35040 30.1507 -55.7733 -48.3893 15.6003 51.239 -91.0045 -11.5012 -80.655 -1.88664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35040 CPU: 91.5243, 0.00301441/step Wall: 91.5243, 0.00301441/step, 0.000301441 hours remaining, 201.371094 MB of memory in use. ENERGY: 35040 328.4069 1069.8089 1770.2334 49.8557 -262448.6980 30450.8100 81.2121 0.0000 13232.2568 -215466.1142 114.5527 -228698.3710 -215424.5227 114.3411 -98.7509 -60.8020 536404.4511 26.4303 26.5010 PRESSURE: 35080 -108.675 -78.1842 -101.128 -2.07865 -62.3874 -124.983 -69.2931 -90.5568 -190.501 GPRESSURE: 35080 -84.1482 -166.37 -110.435 14.0726 -7.77997 -83.2438 -38.62 -74.7754 -146.752 PRESSAVG: 35080 46.317 -35.1637 -39.0612 42.7985 -15.8098 -86.5124 -18.8632 -57.1144 -5.05062 GPRESSAVG: 35080 48.0015 -36.5964 -42.1316 46.4188 -15.5704 -85.8054 -20.9992 -46.665 -7.63855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35080 CPU: 91.6258, 0.0025367/step Wall: 91.6258, 0.0025367/step, 0.000225484 hours remaining, 201.371094 MB of memory in use. ENERGY: 35080 347.9730 1049.7823 1751.1500 50.3752 -262319.7881 30436.5075 84.8079 0.0000 13144.0752 -215455.1170 113.7893 -228599.1922 -215413.9017 114.3431 -120.5212 -79.5600 536394.7617 8.4855 8.2642 PRESSURE: 35120 55.7527 21.1641 15.8902 72.0851 -65.3818 -62.0265 30.9287 -54.6691 88.199 GPRESSURE: 35120 104.13 1.84131 13.8653 110.293 -35.8759 -68.9075 12.3057 -45.562 133.431 PRESSAVG: 35120 -35.7845 -29.592 9.51277 41.6906 29.3272 -77.1455 25.664 -50.5742 15.1314 GPRESSAVG: 35120 -38.6094 -29.4613 7.90584 40.2986 26.0203 -73.245 32.2518 -56.2201 21.3333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35120 CPU: 91.7278, 0.0025497/step Wall: 91.7278, 0.0025497/step, 0.00019831 hours remaining, 201.371094 MB of memory in use. ENERGY: 35120 342.6506 1049.1677 1780.5542 53.7794 -262601.1839 30671.6579 74.9558 0.0000 13170.8431 -215457.5752 114.0210 -228628.4183 -215415.5692 114.2305 26.1900 67.2283 535843.5411 2.8914 2.9148 PRESSURE: 35160 6.50387 -12.853 -61.5618 -46.6012 -87.7248 -31.3778 -70.1052 -61.3121 -92.6456 GPRESSURE: 35160 36.3242 -33.1983 -56.6816 -69.6562 -61.1862 -0.607342 -60.5574 -49.6704 -28.075 PRESSAVG: 35160 100.882 -5.35253 16.8795 5.92623 -32.9532 -56.4143 25.6751 -73.3182 -42.0083 GPRESSAVG: 35160 104.763 -3.44551 15.1925 5.84454 -31.6426 -56.0296 25.9812 -73.1157 -47.7651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35160 CPU: 91.8301, 0.00255779/step Wall: 91.8301, 0.00255779/step, 0.000170519 hours remaining, 201.371094 MB of memory in use. ENERGY: 35160 343.7616 1055.4285 1758.6146 51.3272 -262714.8698 30713.1730 77.0873 0.0000 13222.2167 -215493.2610 114.4657 -228715.4776 -215449.0195 114.3211 -57.9555 -17.6457 535869.3264 8.6400 8.4519 PRESSURE: 35200 72.9333 16.8485 64.838 -33.1215 -45.8205 26.2561 55.9871 -47.9134 -197.908 GPRESSURE: 35200 127.716 23.9385 59.3889 -23.8942 -10.9358 1.72552 84.9849 -73.3413 -161.617 PRESSAVG: 35200 45.9114 -83.7955 -42.0537 -127.719 12.718 -37.3536 -44.2753 -86.2561 -76.3763 GPRESSAVG: 35200 45.802 -92.6002 -34.5534 -127.525 15.0779 -38.1545 -46.5534 -91.0827 -79.3298 TIMING: 35200 CPU: 91.9319, 0.00254563/step Wall: 91.9319, 0.00254563/step, 0.000141424 hours remaining, 201.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35200 326.5703 1064.2172 1756.2306 46.2450 -262443.2452 30523.9533 82.0798 0.0000 13150.6667 -215493.2824 113.8463 -228643.9491 -215450.9026 114.1619 -56.9318 -14.9456 536269.2589 -5.9156 -6.1500 PRESSURE: 35240 -5.31866 -56.4117 -155.847 -109.665 -69.0786 -3.18273 -209.291 -75.2427 -107.242 GPRESSURE: 35240 38.8588 -41.3767 -158.22 -123.181 -16.0697 -40.6597 -198.735 29.1431 -80.4727 PRESSAVG: 35240 73.085 -58.4951 -58.6468 -102.46 13.6006 2.87409 -96.7601 -65.7936 -42.6116 GPRESSAVG: 35240 74.6681 -54.1617 -63.9028 -98.8789 11.1666 -1.45596 -96.9439 -61.2923 -42.8888 TIMING: 35240 CPU: 92.0334, 0.00253651/step Wall: 92.0334, 0.00253651/step, 0.000112734 hours remaining, 201.371094 MB of memory in use. ENERGY: 35240 328.9416 1092.9916 1758.4039 51.0135 -262594.9354 30643.1682 80.8376 0.0000 13192.7321 -215446.8470 114.2105 -228639.5791 -215403.7329 114.5195 -60.5464 -19.2278 536176.8509 14.6913 14.3153 PRESSURE: 35280 55.7069 -36.0983 -10.8976 -119.359 110.92 -76.9848 -34.4537 -148.885 -177.203 GPRESSURE: 35280 106.617 -19.2277 -29.7359 -86.1233 127.003 -133.678 5.47611 -184.537 -118.018 PRESSAVG: 35280 74.9328 15.2316 -13.7212 -60.7848 103.476 -41.0134 -55.2552 -115.697 -124.368 GPRESSAVG: 35280 74.7766 17.0537 -10.0375 -61.0776 101.5 -39.717 -54.57 -116.853 -120.857 TIMING: 35280 CPU: 92.1347, 0.00253229/step Wall: 92.1347, 0.00253229/step, 8.44096e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 35280 328.6418 1067.5442 1766.8962 57.3737 -262547.4500 30678.5322 82.5406 0.0000 13141.3742 -215424.5472 113.7659 -228565.9214 -215382.5461 114.0603 -3.5251 38.5342 536388.6126 18.0135 18.4731 PRESSURE: 35320 -232.094 -110.859 103.446 -198.034 -145.701 -91.6804 105.019 -119.204 -281.665 GPRESSURE: 35320 -190.468 -101.437 106.47 -161.923 -117.289 -102.873 57.5768 -77.4419 -236.892 PRESSAVG: 35320 47.9413 12.584 -24.0981 -68.4203 14.1581 -30.0324 -33.3306 -77.4979 -48.6572 GPRESSAVG: 35320 48.5797 8.55617 -31.9549 -69.6224 10.8332 -32.281 -28.438 -72.9418 -47.0924 TIMING: 35320 CPU: 92.2362, 0.00253792/step Wall: 92.2362, 0.00253792/step, 5.63982e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 35320 351.9826 1051.5533 1775.8456 49.0769 -262306.1654 30438.5609 87.1121 0.0000 13191.7464 -215360.2876 114.2020 -228552.0340 -215315.8680 114.4243 -219.8196 -181.5495 536751.2780 4.4807 4.1068 PRESSURE: 35360 -46.948 92.6113 -29.3493 75.421 -101.025 -90.1342 -19.8576 -85.9883 -165.893 GPRESSURE: 35360 -9.93854 72.0258 15.1523 45.9843 -77.094 -88.4069 11.8539 -165.34 -114.144 PRESSAVG: 35360 69.0981 -34.4804 1.81549 -87.6938 32.2871 -112.988 6.3345 -127.364 -102.648 GPRESSAVG: 35360 70.1938 -33.8896 4.07996 -88.6633 34.84 -108.749 -0.200751 -133.105 -105.569 TIMING: 35360 CPU: 92.3379, 0.00254161/step Wall: 92.3379, 0.00254161/step, 2.82401e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 35360 346.4897 1060.8486 1767.6688 53.7398 -262449.9305 30500.7447 82.5177 0.0000 13286.8710 -215351.0501 115.0255 -228637.9212 -215311.6314 114.9993 -104.6219 -67.0589 536308.4616 -0.4209 -0.1785 PRESSURE: 35400 -228.618 -176.652 48.1426 -175.858 -132.528 -243.243 57.6973 -194.995 -337.919 GPRESSURE: 35400 -187.038 -154.568 21.6989 -163.723 -82.575 -219.258 81.7679 -165.638 -317.122 PRESSAVG: 35400 27.8588 -42.4135 43.4852 -46.1979 -27.8825 -112.501 59.3323 -78.1634 -33.1554 GPRESSAVG: 35400 25.3068 -36.9718 46.6563 -46.2972 -23.1572 -106.48 61.1682 -78.2332 -36.7648 TIMING: 35400 CPU: 92.4392, 0.00253351/step Wall: 92.4392, 0.00253351/step, 0 hours remaining, 201.371094 MB of memory in use. ENERGY: 35400 341.2651 1059.9919 1773.3213 47.3034 -262319.4642 30424.0043 77.9087 0.0000 13247.9069 -215347.7627 114.6881 -228595.6696 -215305.0790 114.9083 -233.0215 -195.5783 536901.5927 -11.0597 -11.5384 TCL: Setting parameter langevintemp to 118 TCL: Setting parameter langevinpistontemp to 118 TCL: Running for 600 steps PRESSURE: 35400 -229.225 -175.658 48.2303 -174.864 -131.003 -242.067 57.785 -193.819 -338.167 GPRESSURE: 35400 -187.159 -154.531 21.7441 -163.686 -82.4146 -219.355 81.8131 -165.734 -316.995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 35400 341.2651 1059.9919 1773.3213 47.3034 -262319.4634 30424.0042 77.9087 0.0000 13247.5061 -215348.1627 114.6847 -228595.6688 -215306.4501 114.6847 -232.7987 -195.5228 536901.5927 -232.7987 -195.5228 PRESSURE: 35440 12.7124 -158.57 -60.9551 -73.6266 -21.7446 -77.4719 11.5876 -13.9537 -89.5291 GPRESSURE: 35440 88.4861 -194.512 38.76 -79.4591 -36.0947 -122.95 -57.2357 3.52513 -31.134 PRESSAVG: 35440 67.4067 -121.604 -17.1776 -79.1044 53.3032 -132.735 27.5409 -81.8316 -68.8128 GPRESSAVG: 35440 66.227 -125.337 -15.643 -80.672 52.1212 -144.978 22.5901 -72.4159 -65.7521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35440 CPU: 92.547, 0.00254912/step Wall: 92.547, 0.00254912/step, 0.000396529 hours remaining, 201.371094 MB of memory in use. ENERGY: 35440 332.2617 1050.8450 1770.6501 52.0617 -262554.5886 30636.6826 78.7339 0.0000 13311.8975 -215321.4561 115.2421 -228633.3537 -215279.4505 115.0708 -32.8538 7.0858 536516.5162 17.2990 17.5321 PRESSURE: 35480 -128.237 -98.8582 16.5108 44.9829 -71.3725 -174.046 87.2036 -99.1943 -183.844 GPRESSURE: 35480 -87.0426 -128.325 79.191 47.1282 -34.3317 -144.197 54.4807 -48.5934 -152.745 PRESSAVG: 35480 30.2045 -105.932 -73.1644 17.6771 -14.4875 -153.653 2.4607 -80.8481 -88.1886 GPRESSAVG: 35480 29.0737 -103.795 -76.9674 15.8922 -12.2619 -150.553 2.94053 -85.1133 -89.9143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35480 CPU: 92.6491, 0.00255346/step Wall: 92.6491, 0.00255346/step, 0.000368833 hours remaining, 201.371094 MB of memory in use. ENERGY: 35480 327.8889 1055.1420 1780.6432 50.3901 -262244.0636 30435.6612 83.7029 0.0000 13231.6938 -215278.9414 114.5478 -228510.6352 -215235.6853 114.7589 -127.8180 -91.3730 536525.6097 -24.1572 -24.3675 PRESSURE: 35520 -46.6939 -109.574 -71.0213 0.46926 -131.52 -31.9581 -33.4817 12.5784 -33.6021 GPRESSURE: 35520 -18.4481 9.99352 -33.9548 -43.7315 -94.1122 -65.0519 41.9327 38.1836 22.8029 PRESSAVG: 35520 -47.5554 -95.5449 -68.3976 36.0397 -21.4863 -103.192 -16.9775 -42.6046 23.2379 GPRESSAVG: 35520 -49.5253 -97.2474 -67.8967 36.108 -20.4522 -96.6996 -15.4472 -38.4127 24.9656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35520 CPU: 92.7506, 0.00253725/step Wall: 92.7506, 0.00253725/step, 0.0003383 hours remaining, 201.371094 MB of memory in use. ENERGY: 35520 344.7143 1044.0953 1768.1506 52.7944 -262334.6337 30462.7566 84.1360 0.0000 13301.8971 -215276.0894 115.1555 -228577.9865 -215235.6735 114.9537 -70.6055 -29.9191 536123.2244 -15.2679 -15.0040 PRESSURE: 35560 48.3988 -64.8303 -165.319 -17.1295 9.09081 -55.9245 -135.554 -38.7339 -72.2442 GPRESSURE: 35560 113.053 -50.4873 -152.985 -3.1042 10.5382 -70.5019 -96.172 -23.6851 -28.4672 PRESSAVG: 35560 78.2318 -29.1406 -75.3538 46.4038 -58.724 -49.0567 -38.9381 -20.0182 -23.6051 GPRESSAVG: 35560 79.8856 -27.6321 -79.7748 48.7578 -64.4156 -54.6181 -29.0318 -19.8854 -20.3154 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35560 CPU: 92.8527, 0.00255392/step Wall: 92.8527, 0.00255392/step, 0.000312146 hours remaining, 201.371094 MB of memory in use. ENERGY: 35560 333.0623 1058.3633 1753.2264 49.1442 -262308.8253 30521.4681 85.2536 0.0000 13231.0202 -215277.2873 114.5420 -228508.3075 -215235.9297 115.3010 -4.9182 31.7081 536442.0000 -1.3658 -1.6151 PRESSURE: 35600 -153.799 -70.9891 18.9718 -70.5861 -324.151 -194.609 -9.05833 -178.902 -93.2103 GPRESSURE: 35600 -132.699 -120.71 -30.2824 -38.9503 -255.484 -147.719 18.0113 -222.573 -66.7325 PRESSAVG: 35600 107.477 -53.4103 -15.8301 -32.2261 -87.078 -79.7979 -26.8783 -62.2698 -26.0523 GPRESSAVG: 35600 107.485 -52.8909 -9.55448 -29.6661 -84.8214 -75.4348 -29.0781 -69.6012 -28.2024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35600 CPU: 92.9546, 0.00254598/step Wall: 92.9546, 0.00254598/step, 0.000282887 hours remaining, 201.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35600 346.8793 1048.7729 1756.7274 53.5435 -262283.6049 30448.5852 80.4909 0.0000 13287.4212 -215261.1844 115.0302 -228548.6056 -215219.6875 115.1558 -190.3866 -151.6384 536628.0685 -1.8843 -1.8462 PRESSURE: 35640 342.989 -48.8872 60.4312 -137.699 -160.073 -181.947 28.7331 -144.763 24.3771 GPRESSURE: 35640 328.703 -79.1642 129.499 -134.92 -35.5218 -181.708 -16.7035 -216.204 32.5912 PRESSAVG: 35640 108.932 -107.423 -37.0228 -148.862 -76.3644 -89.373 -67.7011 -63.7618 5.48068 GPRESSAVG: 35640 108.784 -109.86 -40.8256 -146.034 -75.4912 -89.244 -72.5871 -65.1579 5.05776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35640 CPU: 93.0565, 0.00254887/step Wall: 93.0565, 0.00254887/step, 0.000254887 hours remaining, 201.371094 MB of memory in use. ENERGY: 35640 324.7943 1054.2614 1761.3074 54.0044 -262508.6779 30693.5489 78.1300 0.0000 13308.4518 -215234.1797 115.2123 -228542.6315 -215190.9670 115.3961 69.0975 108.5909 536198.2168 12.6828 12.7835 PRESSURE: 35680 -59.1115 -67.27 -53.9392 -194.625 -165.437 -99.9139 -8.37977 -117.269 -34.9197 GPRESSURE: 35680 -16.444 -3.77079 -8.33505 -239.616 -87.0583 -115.06 9.8606 -58.2233 -36.5186 PRESSAVG: 35680 138.669 -28.5178 -11.5849 -143.153 -99.1061 -155.453 -5.14106 -142.153 -55.4652 GPRESSAVG: 35680 139.662 -25.4079 -6.4795 -148.026 -98.8951 -158.414 -5.21376 -138.695 -56.7575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35680 CPU: 93.1585, 0.00254804/step Wall: 93.1585, 0.00254804/step, 0.000226492 hours remaining, 201.371094 MB of memory in use. ENERGY: 35680 335.2937 1052.7159 1764.7726 52.5658 -262372.6952 30486.0312 77.4209 0.0000 13340.1895 -215263.7059 115.4870 -228603.8953 -215221.5179 115.1339 -86.4895 -46.6736 536560.0913 -5.3006 -5.3302 PRESSURE: 35720 -69.6157 -71.5841 12.4282 -139.098 -119.714 -158.836 111.168 -215.778 -168.938 GPRESSURE: 35720 -28.0625 -130.861 65.5954 -140.299 -78.8168 -179 96.9311 -148.969 -133.153 PRESSAVG: 35720 78.4506 -12.0011 14.906 -116.46 -12.2785 -110.044 81.4944 -148.349 -51.1881 GPRESSAVG: 35720 77.7319 -18.0007 12.6947 -111.996 -10.1483 -112.809 76.499 -142.15 -52.3461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35720 CPU: 93.2604, 0.00254952/step Wall: 93.2604, 0.00254952/step, 0.000198296 hours remaining, 201.371094 MB of memory in use. ENERGY: 35720 327.5354 1048.7333 1760.8670 44.4954 -262290.7038 30450.4503 75.3177 0.0000 13305.0947 -215278.2099 115.1832 -228583.3047 -215236.4903 114.9428 -119.4225 -80.0107 536566.4171 4.9947 5.0792 PRESSURE: 35760 -197.309 82.3707 -55.0784 54.207 -67.981 -122.362 48.844 -179.06 -42.6374 GPRESSURE: 35760 -136.46 73.7242 -131.457 2.26412 -19.3378 -161.406 96.6656 -132.67 -25.6702 PRESSAVG: 35760 14.5053 1.03599 7.19545 -52.3266 2.61087 -63.6257 109.848 -124.396 11.9914 GPRESSAVG: 35760 16.0441 -0.434658 4.16572 -49.5297 -0.882563 -58.628 117.85 -127.55 13.3975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35760 CPU: 93.3625, 0.00255028/step Wall: 93.3625, 0.00255028/step, 0.000170019 hours remaining, 201.371094 MB of memory in use. ENERGY: 35760 330.7883 1057.2903 1782.8386 53.0198 -262547.1754 30595.4030 75.3769 0.0000 13397.2439 -215255.2147 115.9810 -228652.4586 -215212.5444 115.1986 -102.6426 -60.4892 536551.0338 9.7025 9.5197 PRESSURE: 35800 -91.378 -122.513 10.709 -81.4743 96.4966 29.1989 102.108 -13.8957 183.792 GPRESSURE: 35800 -38.405 -120.748 -36.6383 -91.6374 148.308 -17.2105 155.377 -15.8601 200.416 PRESSAVG: 35800 -57.5016 -101.363 -26.0596 -87.154 28.4507 -118.568 77.1018 -164.679 13.1427 GPRESSAVG: 35800 -54.5509 -94.7746 -22.979 -92.7626 25.4374 -122.074 76.4886 -168.101 13.9153 TIMING: 35800 CPU: 93.4644, 0.00254764/step Wall: 93.4644, 0.00254764/step, 0.000141535 hours remaining, 201.371094 MB of memory in use. ENERGY: 35800 333.0020 1069.2246 1762.2414 48.0850 -262690.7405 30803.3946 76.0387 0.0000 13346.9605 -215251.7937 115.5457 -228598.7542 -215207.3986 115.3130 62.9703 103.4397 536289.3651 -5.3028 -5.0661 PRESSURE: 35840 -73.0393 2.19269 -3.28396 42.3375 62.122 -84.3334 93.5129 -101.11 -218.778 GPRESSURE: 35840 -26.288 -37.0149 28.59 61.9503 104.202 -89.2319 94.3687 -86.1197 -191.93 PRESSAVG: 35840 -96.8028 -110.659 -59.1679 -70.4907 -21.2104 -10.7979 25.6163 -34.8179 82.0453 GPRESSAVG: 35840 -98.192 -107.137 -54.9006 -75.4309 -19.9753 -8.10179 16.427 -36.2887 81.9037 TIMING: 35840 CPU: 93.5664, 0.00255069/step Wall: 93.5664, 0.00255069/step, 0.000113364 hours remaining, 201.371094 MB of memory in use. ENERGY: 35840 330.5414 1051.0101 1767.0869 48.6041 -262417.4674 30563.5070 82.5842 0.0000 13327.7576 -215246.3761 115.3794 -228574.1337 -215204.5986 115.1070 -76.5651 -38.0054 536460.5127 -11.9893 -12.0879 PRESSURE: 35880 -201.418 -163 -27.6542 -55.4002 -54.0775 -186.187 91.5771 -187.255 4.37127 GPRESSURE: 35880 -156.881 -167.933 2.84931 -42.5938 -3.31442 -199.174 95.6007 -172.803 29.6679 PRESSAVG: 35880 40.3514 -114.086 20.1561 -44.5119 16.0313 -31.3462 130.851 -46.5073 -77.0875 GPRESSAVG: 35880 41.3958 -116.844 19.8222 -46.6005 18.9959 -34.842 142.455 -44.5576 -80.087 TIMING: 35880 CPU: 93.6683, 0.00254725/step Wall: 93.6683, 0.00254725/step, 8.49082e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 35880 351.8478 1059.7428 1772.8904 51.0115 -262366.8721 30482.3392 84.3488 0.0000 13335.2510 -215229.4406 115.4443 -228564.6916 -215189.7250 115.2624 -83.7082 -43.5093 536499.0389 -6.9016 -6.5651 PRESSURE: 35920 -52.6888 -23.1003 50.741 74.0649 -17.0721 -59.5855 128.415 -60.4409 -230.662 GPRESSURE: 35920 -41.7598 43.4768 50.1227 55.715 38.1047 -47.3465 50.3423 -56.566 -188.046 PRESSAVG: 35920 -83.9824 -94.0164 20.0131 16.4819 85.1946 -67.4255 117.802 -65.2393 30.8199 GPRESSAVG: 35920 -88.0909 -97.1113 12.4944 23.1238 85.0018 -70.5286 113.839 -64.4834 34.1877 TIMING: 35920 CPU: 93.7703, 0.00255127/step Wall: 93.7703, 0.00255127/step, 5.6695e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 35920 325.5384 1043.3128 1772.9244 52.2443 -262368.3854 30486.5683 79.0304 0.0000 13390.3489 -215218.4179 115.9213 -228608.7668 -215176.5904 115.6333 -100.1408 -63.9005 536443.4428 10.6774 10.3662 PRESSURE: 35960 150.242 -8.76468 -41.364 31.7081 -42.8918 -83.896 -16.6572 -74.5433 -75.9771 GPRESSURE: 35960 178.527 20.7386 -44.1076 26.3122 19.8257 -92.0791 -4.7952 -70.1516 -44.9287 PRESSAVG: 35960 53.2267 -38.3953 -54.8093 43.7652 12.1511 -57.6777 -6.27431 -54.8398 -7.75419 GPRESSAVG: 35960 51.3917 -36.4197 -48.7542 42.4681 12.745 -47.8713 -9.52124 -61.4092 -5.60784 TIMING: 35960 CPU: 93.8723, 0.00255014/step Wall: 93.8723, 0.00255013/step, 2.83348e-05 hours remaining, 201.371094 MB of memory in use. ENERGY: 35960 340.4444 1066.6962 1756.1746 56.0568 -262515.4899 30698.0348 77.9428 0.0000 13308.0457 -215212.0946 115.2088 -228520.1402 -215171.7896 115.5105 10.4575 51.1413 535612.8982 19.2079 19.5096 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES PRESSURE: 36000 -99.4496 -142.808 -112.169 -202.809 -2.62512 -62.3106 -144.295 -64.6794 -51.7848 GPRESSURE: 36000 -88.3546 -123.849 -132.903 -197.11 57.2621 -52.538 -108.371 -78.4096 -13.3857 PRESSAVG: 36000 23.7262 -22.6859 -10.2895 -37.4588 -10.0109 -66.9356 -12.2707 -61.3714 -38.2019 GPRESSAVG: 36000 26.0043 -22.3315 -20.0966 -35.7033 -10.1248 -75.4965 -6.24344 -56.5744 -41.075 TIMING: 36000 CPU: 94.0302, 0.00394568/step Wall: 94.0302, 0.00394567/step, 0 hours remaining, 201.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 333.2651 1051.2970 1766.8665 50.6991 -262283.4093 30517.1400 79.7885 0.0000 13300.4560 -215183.8971 115.1431 -228484.3531 -215141.6457 115.2410 -51.2865 -14.8261 536125.3889 -8.1622 -8.3985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 119 TCL: Setting parameter langevinpistontemp to 119 TCL: Running for 600 steps PRESSURE: 36000 -101.733 -142.494 -111.909 -202.495 -3.94681 -64.3741 -144.035 -66.7428 -51.4117 GPRESSURE: 36000 -88.2715 -123.918 -132.909 -197.179 57.4501 -52.7686 -108.376 -78.64 -13.5009 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 333.2651 1051.2970 1766.8665 50.6991 -262283.4102 30517.1398 79.7885 0.0000 13300.0514 -215184.3027 115.1396 -228484.3540 -215142.7715 115.1396 -52.3639 -14.7741 536125.3889 -52.3639 -14.7741 PRESSURE: 36040 100.124 -65.0672 -60.9973 -194.427 -15.1465 -23.367 -96.869 -41.3606 -120.273 GPRESSURE: 36040 108.073 -113.814 -71.1029 -188.433 63.1851 21.3973 -96.6231 -54.2072 -91.9679 PRESSAVG: 36040 37.2271 -75.1931 -97.8812 -178.469 43.9064 -98.1781 -131.946 -110.509 -39.0619 GPRESSAVG: 36040 35.4471 -71.4093 -96.7548 -183.147 42.2187 -95.7827 -133.463 -107.192 -35.1594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36040 CPU: 94.1442, 0.00254072/step Wall: 94.1442, 0.00254072/step, 0.000395223 hours remaining, 201.371094 MB of memory in use. ENERGY: 36040 347.2274 1082.1473 1755.0782 53.9156 -262472.5061 30663.4068 83.0374 0.0000 13334.8800 -215152.8134 115.4411 -228487.6934 -215111.5317 115.6852 -11.7649 26.4302 535697.4251 14.0239 14.1688 PRESSURE: 36080 12.0223 -116.006 0.402144 -231.823 27.4047 -78.0512 24.6118 -122.809 -167.957 GPRESSURE: 36080 23.4192 -125.294 -10.7878 -216.938 48.5336 -59.4629 14.3741 -155.942 -89.4482 PRESSAVG: 36080 -25.0124 -39.5169 -13.8104 -161.231 46.0445 -78.4811 -20.1244 -103.975 -17.7439 GPRESSAVG: 36080 -22.6636 -44.2925 -6.80026 -159.202 48.4725 -73.0055 -22.0101 -111.141 -22.526 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36080 CPU: 94.246, 0.00254429/step Wall: 94.246, 0.00254429/step, 0.000367508 hours remaining, 201.371094 MB of memory in use. ENERGY: 36080 333.6063 1067.8272 1769.1396 48.5761 -262327.9248 30524.5120 84.3053 0.0000 13384.6321 -215115.3262 115.8718 -228499.9583 -215073.9888 116.0103 -42.8432 -5.8318 535778.3145 1.0960 1.0943 PRESSURE: 36120 -180.91 21.3489 -28.5797 -85.1365 -247.151 -70.745 11.8819 -78.923 -21.466 GPRESSURE: 36120 -131.514 -36.5727 -63.3398 -76.1617 -227.868 -72.3346 46.2452 -54.4357 23.3154 PRESSAVG: 36120 -3.49982 -54.8882 8.09734 -170.048 -51.375 -56.5911 46.0383 -91.3735 31.9379 GPRESSAVG: 36120 -4.35582 -52.5353 9.86617 -163.515 -57.0896 -60.8605 42.9802 -87.2291 37.8793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36120 CPU: 94.3471, 0.00252923/step Wall: 94.3471, 0.00252923/step, 0.000337231 hours remaining, 201.371094 MB of memory in use. ENERGY: 36120 341.8994 1073.2750 1768.2616 54.3594 -262161.5297 30372.7123 76.8578 0.0000 13364.0380 -215110.1262 115.6935 -228474.1642 -215067.1050 115.9342 -149.8422 -112.0223 536011.5201 -7.6456 -7.8554 PRESSURE: 36160 44.9054 138.5 -43.8401 52.1109 -116.752 -165.522 46.6063 -154.346 -160.894 GPRESSURE: 36160 62.5819 127.999 -35.5456 42.2773 -118.562 -170.808 24.077 -125.554 -60.0601 PRESSAVG: 36160 105.503 12.6836 -45.1241 -86.9132 -63.4397 -119.514 14.5781 -108.77 -33.9461 GPRESSAVG: 36160 105.858 13.4148 -43.5529 -93.3852 -63.9768 -119.197 12.2395 -107.894 -33.2252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36160 CPU: 94.4484, 0.00253294/step Wall: 94.4484, 0.00253294/step, 0.000309581 hours remaining, 201.371094 MB of memory in use. ENERGY: 36160 353.9890 1038.3750 1756.4236 49.9329 -262282.3631 30474.0209 74.4818 0.0000 13444.0958 -215091.0441 116.3866 -228535.1399 -215047.9067 115.9619 -77.5801 -38.6802 536223.6627 2.7056 2.8852 PRESSURE: 36200 108.265 -6.74395 -124.847 -11.7365 22.7009 -223.378 -43.724 -213.63 3.72467 GPRESSURE: 36200 125.365 -56.9082 -116.717 25.5836 64.214 -214.733 -44.0788 -164.071 59.0313 PRESSAVG: 36200 37.1117 57.0082 -49.2886 7.10843 -41.2525 -158.888 44.3436 -149.926 -38.0519 GPRESSAVG: 36200 37.3863 55.4648 -53.3553 14.0266 -38.8075 -158.362 47.3376 -149.54 -41.549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36200 CPU: 94.5498, 0.00253379/step Wall: 94.5498, 0.00253379/step, 0.000281532 hours remaining, 201.371094 MB of memory in use. ENERGY: 36200 341.4318 1073.5952 1762.4651 49.7749 -262432.2856 30663.4336 71.1384 0.0000 13404.7464 -215065.7000 116.0459 -228470.4464 -215024.7420 116.1615 44.8967 82.8699 536049.4127 -14.0642 -14.3234 LDB: ============= START OF LOAD BALANCING ============== 98.2099 LDB: ============== END OF LOAD BALANCING =============== 98.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.2115 PRESSURE: 36240 -20.4754 -210.377 -120.385 -150.713 35.9783 -59.1101 -63.5102 -26.8072 -167.871 GPRESSURE: 36240 49.8664 -239.17 -161.641 -113.657 36.9822 -107.297 -22.5776 -17.0938 -121.207 PRESSAVG: 36240 13.3639 -55.4725 -65.8394 -35.9855 1.90191 -150.473 5.01016 -131.085 11.373 GPRESSAVG: 36240 14.8154 -52.27 -65.1128 -39.1692 2.72116 -150.852 4.73247 -133.661 9.17473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36240 CPU: 94.6535, 0.00259176/step Wall: 94.6535, 0.00259176/step, 0.000259176 hours remaining, 200.402344 MB of memory in use. ENERGY: 36240 341.6519 1072.2403 1767.9658 49.2825 -262210.9118 30462.1940 71.8054 0.0000 13398.9717 -215046.8001 115.9959 -228445.7718 -215004.5718 116.0122 -50.7894 -11.4527 536729.5567 8.8796 8.9038 PRESSURE: 36280 -93.538 11.9593 -95.2714 76.2772 10.4755 -40.0641 -42.0352 -3.02083 19.5646 GPRESSURE: 36280 -38.1752 5.92828 -111.907 100.501 18.7628 -75.4083 -25.7582 26.8596 72.6324 PRESSAVG: 36280 30.6867 -29.6514 -38.8483 43.7597 42.3285 -112.88 11.4314 -72.5769 -31.6107 GPRESSAVG: 36280 30.4637 -34.6805 -34.3035 47.1122 38.341 -109.043 12.1311 -77.3978 -27.8567 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36280 CPU: 94.7552, 0.00254389/step Wall: 94.7552, 0.00254389/step, 0.000226124 hours remaining, 200.605469 MB of memory in use. ENERGY: 36280 322.1271 1051.6989 1763.7076 58.8684 -262398.1084 30572.7949 76.7328 0.0000 13525.4515 -215026.7273 117.0909 -228552.1788 -214985.8454 116.5030 -21.1660 17.7400 536288.8296 13.8015 13.6493 PRESSURE: 36320 -44.3529 -19.4752 -63.2879 -29.2133 -188.854 -143.096 -28.9468 -85.4558 22.186 GPRESSURE: 36320 24.9996 -6.96548 -67.1229 -49.3085 -133.579 -152.155 -13.771 -62.4354 14.7093 PRESSAVG: 36320 34.6519 -90.0774 -49.7886 -58.6231 6.09285 -119.083 -9.47168 -70.3599 -56.0689 GPRESSAVG: 36320 32.9799 -83.514 -48.996 -70.0216 8.4724 -121.916 -6.8035 -56.2649 -57.4606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36320 CPU: 94.8571, 0.00254777/step Wall: 94.8571, 0.00254777/step, 0.00019816 hours remaining, 200.605469 MB of memory in use. ENERGY: 36320 338.2099 1053.5300 1764.8116 51.6939 -262308.7444 30548.8171 82.2723 0.0000 13448.8169 -215020.5926 116.4274 -228469.4095 -214978.7780 116.5250 -70.3403 -31.2899 536124.3608 -5.1080 -5.3361 LDB: ============= START OF LOAD BALANCING ============== 98.4664 LDB: Largest compute 5788 load 0.018223 is 15.4% of average load 0.118225 LDB: Average compute 0.001353 is 1.1% of average load 0.118225 LDB: TIME 98.47 LOAD: AVG 0.118225 MAX 0.164966 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.605 MB LDB: TIME 98.4703 LOAD: AVG 0.118225 MAX 0.164966 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.605 MB LDB: TIME 98.4704 LOAD: AVG 0.118225 MAX 0.164966 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 98.4722 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.4763 PRESSURE: 36360 134.298 -105.037 -96.0656 -142.017 -207.292 -92.7791 -32.8605 -43.6002 -157.547 GPRESSURE: 36360 184.684 -87.6948 -166.325 -146.95 -196.581 -113.181 11.9036 5.6971 -101.999 PRESSAVG: 36360 102.486 -14.967 -122.969 -46.4818 -97.5398 -151.163 -78.869 -96.4223 -33.709 GPRESSAVG: 36360 103.07 -18.0168 -133.041 -33.8416 -94.1764 -157.81 -75.6706 -99.8836 -37.445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36360 CPU: 94.9696, 0.00281141/step Wall: 94.9696, 0.00281141/step, 0.000187427 hours remaining, 201.363281 MB of memory in use. ENERGY: 36360 348.7516 1094.0889 1772.0617 49.4011 -262347.5823 30537.3419 78.6482 0.0000 13463.1914 -215004.0976 116.5519 -228467.2890 -214961.7943 116.2199 -76.8473 -37.9652 536262.6882 -9.5875 -9.5172 PRESSURE: 36400 208.498 -17.4102 -33.4186 -25.8004 148.073 -280.26 26.2531 -239.046 190.015 GPRESSURE: 36400 256.355 -38.6844 -84.9116 -18.3368 165.489 -293.186 40.8107 -192.674 250.93 PRESSAVG: 36400 45.3015 -30.2923 -89.0178 -49.8797 -34.6006 -208.019 -24.2722 -162.532 22.5731 GPRESSAVG: 36400 45.3403 -31.6608 -87.0617 -50.4266 -34.6734 -201.803 -27.7582 -165.3 22.3769 TIMING: 36400 CPU: 95.0719, 0.00255685/step Wall: 95.0719, 0.00255685/step, 0.000142047 hours remaining, 201.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36400 333.3326 1077.9196 1756.5856 53.4115 -262697.7240 30946.5174 74.2005 0.0000 13474.7318 -214981.0251 116.6518 -228455.7569 -214940.9707 116.8424 182.1952 224.2582 535507.7135 11.0914 11.0146 PRESSURE: 36440 100.907 -68.4334 -15.3908 3.25132 -80.5592 60.4098 53.5614 60.1205 73.0848 GPRESSURE: 36440 116.3 -83.2409 -56.6848 -7.3109 -18.022 110.151 46.8703 -1.53249 108.081 PRESSAVG: 36440 6.14386 -78.8487 -52.3424 -47.3603 -8.94197 -96.7803 8.40936 -73.6099 16.1649 GPRESSAVG: 36440 5.31054 -71.7674 -49.8521 -55.5171 -9.24828 -105.223 7.53108 -73.3078 17.2377 TIMING: 36440 CPU: 95.1736, 0.00254371/step Wall: 95.1736, 0.00254371/step, 0.000113054 hours remaining, 201.363281 MB of memory in use. ENERGY: 36440 337.4641 1056.7707 1762.4357 50.0439 -262412.2187 30675.4399 73.1404 0.0000 13504.8372 -214952.0867 116.9124 -228456.9239 -214910.6388 116.6982 31.1442 68.7860 535878.3100 4.4556 4.4333 PRESSURE: 36480 -58.9686 -36.2737 40.899 86.9714 -221.453 -85.7343 105.548 -135.571 -159.414 GPRESSURE: 36480 -8.49358 -84.3346 38.0574 -2.7907 -208.57 -96.6873 61.2885 -107.863 -101.145 PRESSAVG: 36480 69.2808 -63.1496 -46.6053 38.8131 -39.3376 -56.8256 34.7433 -89.9176 -47.7227 GPRESSAVG: 36480 70.9903 -71.4544 -49.1939 41.8518 -42.7467 -50.2024 33.9147 -90.6023 -45.5387 TIMING: 36480 CPU: 95.276, 0.00255897/step Wall: 95.276, 0.00255897/step, 8.5299e-05 hours remaining, 201.363281 MB of memory in use. ENERGY: 36480 331.4335 1044.6178 1766.3747 55.6688 -262009.4822 30316.5712 76.0094 0.0000 13489.1941 -214929.6127 116.7770 -228418.8068 -214889.3582 116.6911 -146.6116 -106.0695 536364.6010 -5.9265 -5.7650 PRESSURE: 36520 266.496 -37.6521 16.6818 55.945 26.8023 -114.464 96.9837 -163.968 -72.3036 GPRESSURE: 36520 307.144 -16.8477 -6.61799 20.5798 93.5678 -112.674 116.399 -124.054 -69.6776 PRESSAVG: 36520 165.671 -38.4593 4.80066 69.3343 -127.074 -50.4636 73.6128 -100.858 -16.5565 GPRESSAVG: 36520 165.287 -36.4276 8.47613 68.8454 -126.386 -51.4197 69.89 -100.33 -16.6821 TIMING: 36520 CPU: 95.378, 0.0025499/step Wall: 95.378, 0.0025499/step, 5.66645e-05 hours remaining, 201.363281 MB of memory in use. ENERGY: 36520 326.2948 1075.4242 1769.0019 54.1666 -262545.8765 30818.7869 80.2168 0.0000 13499.4637 -214922.5215 116.8659 -228421.9853 -214881.8876 116.9277 73.6650 110.3449 535888.4031 7.3469 7.4064 PRESSURE: 36560 180.486 -141.092 -12.4894 -86.8463 -17.4994 -142.732 55.3503 -153.748 -114.778 GPRESSURE: 36560 219.48 -119.795 -11.3306 -115.62 -0.698807 -133.513 102.996 -170.278 -61.6257 PRESSAVG: 36560 123.118 -138.257 -95.85 -69.2448 -22.8914 -95.4774 -19.9514 -124.463 -96.4107 GPRESSAVG: 36560 123.632 -139.057 -93.4044 -67.1752 -23.6968 -95.0002 -15.7425 -122.403 -95.5958 TIMING: 36560 CPU: 95.4797, 0.00254385/step Wall: 95.4797, 0.00254385/step, 2.8265e-05 hours remaining, 201.363281 MB of memory in use. ENERGY: 36560 335.4781 1089.9912 1765.1818 44.8468 -262348.6582 30592.9155 81.2972 0.0000 13544.4326 -214894.5150 117.2552 -228438.9476 -214853.3200 117.1012 16.0694 52.3851 536097.0052 1.2721 1.4464 PRESSURE: 36600 85.4845 -12.1169 -15.315 -27.1848 -58.3422 -2.02204 1.03527 34.61 -170.797 GPRESSURE: 36600 111.187 -31.8319 18.6074 -13.6355 10.0643 19.7759 -13.002 -22.5658 -143.926 PRESSAVG: 36600 88.7127 -52.9989 -37.554 -36.4821 -34.5345 10.8794 15.3667 25.7297 -89.8563 GPRESSAVG: 36600 89.8643 -50.977 -38.9218 -38.3137 -34.3238 9.0759 15.7604 23.9783 -91.0779 TIMING: 36600 CPU: 95.5816, 0.00254654/step Wall: 95.5816, 0.00254654/step, 0 hours remaining, 201.363281 MB of memory in use. ENERGY: 36600 326.2818 1075.9822 1779.9258 50.2552 -262143.3608 30502.7340 82.0306 0.0000 13474.6847 -214851.4665 116.6514 -228326.1512 -214809.6998 116.6516 -47.8849 -7.5582 536427.8761 -11.8927 -11.8458 TCL: Setting parameter langevintemp to 120 TCL: Setting parameter langevinpistontemp to 120 TCL: Running for 600 steps PRESSURE: 36600 89.7393 -12.2736 -15.1924 -27.3419 -57.0919 -1.09118 1.15769 35.5406 -169.343 GPRESSURE: 36600 111.299 -31.893 18.6441 -13.6969 10.4233 19.4711 -12.9654 -22.8709 -144.351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 36600 326.2818 1075.9822 1779.9258 50.2552 -262143.3611 30502.7340 82.0306 0.0000 13474.2740 -214851.8774 116.6478 -228326.1515 -214810.8642 116.6478 -45.5652 -7.5430 536427.8761 -45.5652 -7.5430 PRESSURE: 36640 -112.187 91.9451 107.923 78.4693 -211.951 -149.484 78.5053 -99.9511 -157.27 GPRESSURE: 36640 -35.933 60.5998 74.5484 41.6524 -201.46 -122.63 106.248 -108.18 -126.302 PRESSAVG: 36640 138.825 -37.4799 -8.6351 -63.884 -165.715 -130.376 -27.0968 -84.9627 -26.38 GPRESSAVG: 36640 138.502 -34.6043 -8.55371 -64.7664 -164.299 -126.487 -27.4276 -90.9427 -26.9349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36640 CPU: 95.6893, 0.00254348/step Wall: 95.6893, 0.00254348/step, 0.000395653 hours remaining, 201.363281 MB of memory in use. ENERGY: 36640 351.6538 1080.0659 1762.8539 53.5079 -262084.3347 30414.4384 79.0172 0.0000 13509.3951 -214833.4026 116.9519 -228342.7976 -214793.5984 117.3110 -160.4694 -121.2319 536529.9996 -17.7568 -17.5773 PRESSURE: 36680 -125.326 -45.517 -8.59793 -40.7358 -5.99264 -34.1323 -77.2558 2.69005 -149.089 GPRESSURE: 36680 -53.8305 -84.8766 -30.1047 -44.5391 2.9617 -35.9219 -131.704 -24.2137 -105.205 PRESSAVG: 36680 -12.1373 -43.0981 74.4545 -41.0751 88.1256 -68.6274 27.0616 -22.591 -16.6917 GPRESSAVG: 36680 -10.5461 -47.6526 71.9121 -37.0092 86.1923 -67.7873 31.7293 -20.8334 -16.5497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36680 CPU: 95.7913, 0.00255118/step Wall: 95.7913, 0.00255118/step, 0.000368504 hours remaining, 201.363281 MB of memory in use. ENERGY: 36680 338.1050 1049.8422 1766.9998 50.8459 -262078.7628 30467.3332 80.9986 0.0000 13523.4876 -214801.1505 117.0739 -228324.6381 -214757.1696 117.4335 -93.4693 -52.0245 536972.8334 19.7655 19.6988 PRESSURE: 36720 -80.7451 -12.6239 -41.5066 -25.7312 104.273 -116.445 -141.691 -143.161 -31.1315 GPRESSURE: 36720 -46.3277 -6.05442 -104.472 -35.9118 128.994 -125.073 -119.478 -127.135 29.2909 PRESSAVG: 36720 0.61757 -23.1408 -19.7723 -27.2969 40.5143 -53.5191 -105.298 -46.5725 -4.6365 GPRESSAVG: 36720 0.777527 -17.66 -17.5204 -30.5813 42.3604 -59.086 -112.97 -50.3722 -6.80742 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36720 CPU: 95.8931, 0.00254558/step Wall: 95.8931, 0.00254558/step, 0.000339411 hours remaining, 201.363281 MB of memory in use. ENERGY: 36720 329.4719 1065.4014 1770.7867 54.4784 -262147.1701 30486.7820 80.3391 0.0000 13572.9500 -214786.9605 117.5021 -228359.9105 -214744.1957 117.2257 -2.5347 37.3191 536332.3671 12.1651 12.1102 PRESSURE: 36760 52.3963 -45.9713 -86.4559 -87.2733 -64.073 -28.7262 -150.872 -45.5408 101.552 GPRESSURE: 36760 88.4536 13.9575 -107.627 -163.786 -10.2183 11.8065 -168.868 -29.0821 125.883 PRESSAVG: 36760 10.5799 6.2668 13.0544 -14.7036 14.2256 -68.5628 -85.1017 -96.6592 -39.2667 GPRESSAVG: 36760 7.98191 8.13831 9.94747 -13.6272 15.1863 -76.1353 -80.9515 -90.338 -37.1893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36760 CPU: 95.9946, 0.00253567/step Wall: 95.9946, 0.00253567/step, 0.000309916 hours remaining, 201.363281 MB of memory in use. ENERGY: 36760 338.3852 1082.7078 1760.2496 53.1023 -262305.8980 30672.8113 77.6246 0.0000 13583.9692 -214737.0481 117.5975 -228321.0172 -214697.4373 117.4111 29.9584 68.0394 536030.2900 -4.8204 -4.6737 PRESSURE: 36800 57.1616 41.4156 -50.7502 1.89365 89.9346 4.54205 -22.3748 2.16825 8.07562 GPRESSURE: 36800 101.148 3.48456 -38.7062 -21.0243 132.642 17.9209 -36.6413 -24.5517 31.5846 PRESSAVG: 36800 82.6932 22.9192 -111.362 -29.2034 10.9093 -74.5222 -130.261 -81.6448 -45.47 GPRESSAVG: 36800 84.035 16.8098 -112.845 -26.7484 10.4372 -71.3981 -132.825 -81.4334 -46.9656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36800 CPU: 96.0962, 0.00254139/step Wall: 96.0962, 0.00254139/step, 0.000282377 hours remaining, 201.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36800 342.5770 1063.5557 1765.1223 51.7438 -262174.8083 30538.1722 80.8900 0.0000 13598.1920 -214734.5552 117.7206 -228332.7472 -214688.0286 117.5797 51.7240 88.4582 536009.8495 16.0442 15.8355 PRESSURE: 36840 -27.3102 41.9405 37.2414 -8.83968 -207.376 -19.6028 58.1807 11.5819 -123.825 GPRESSURE: 36840 25.1901 62.5879 8.14449 -42.6725 -176.658 15.5474 99.73 -2.08427 -88.6265 PRESSAVG: 36840 36.7178 2.26755 -26.8214 -37.5185 -77.2561 -42.7341 3.12893 -28.7906 -0.00032155 GPRESSAVG: 36840 38.6428 1.69054 -24.6953 -38.296 -78.1925 -38.4142 11.5913 -34.5354 -1.10732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36840 CPU: 96.1982, 0.00254896/step Wall: 96.1982, 0.00254895/step, 0.000254895 hours remaining, 201.363281 MB of memory in use. ENERGY: 36840 329.4854 1079.0886 1772.5278 53.2416 -262079.7019 30394.8978 82.7922 0.0000 13631.9891 -214735.6794 118.0132 -228367.6685 -214692.8676 117.7193 -119.5038 -80.0316 536574.8130 -13.5128 -13.5523 PRESSURE: 36880 -96.3587 7.13593 5.15093 -36.5584 -185.209 -82.3053 46.8978 -53.7987 25.4681 GPRESSURE: 36880 -49.8093 1.17305 -85.1272 -76.5191 -138.534 -40.9227 60.1478 -37.7511 45.4634 PRESSAVG: 36880 47.6764 -20.1999 -1.4267 -64.2355 -53.9969 -110.354 34.792 -76.3862 24.7135 GPRESSAVG: 36880 44.4937 -16.4746 1.9773 -61.2075 -52.8674 -111.151 33.0149 -75.2324 25.9451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36880 CPU: 96.2998, 0.00254064/step Wall: 96.2998, 0.00254064/step, 0.000225835 hours remaining, 201.363281 MB of memory in use. ENERGY: 36880 344.7885 1086.8412 1769.0596 58.1699 -262190.8095 30528.6987 76.8997 0.0000 13583.8931 -214742.4588 117.5968 -228326.3519 -214700.1560 117.9274 -85.3667 -47.6266 536163.9841 6.1310 5.8572 PRESSURE: 36920 135.256 42.4484 66.1068 -12.5089 35.5902 -120.825 73.5187 -86.9793 10.7545 GPRESSURE: 36920 180.928 124.478 140.146 -33.1654 95.3294 -102.529 64.6956 -141.675 21.3664 PRESSAVG: 36920 138.946 -4.02642 1.72487 -67.2951 -98.8571 -26.1224 23.7244 1.64669 -28.7206 GPRESSAVG: 36920 139.052 -4.32921 6.90281 -66.4942 -101.272 -27.7686 17.2158 4.55343 -26.5807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36920 CPU: 96.4012, 0.00253385/step Wall: 96.4012, 0.00253385/step, 0.000197077 hours remaining, 201.363281 MB of memory in use. ENERGY: 36920 345.8807 1083.6046 1767.2565 48.8523 -262287.4706 30635.0341 75.0279 0.0000 13591.5593 -214740.2551 117.6632 -228331.8145 -214699.1167 117.5378 60.5335 99.2078 535703.8636 3.7893 3.7333 PRESSURE: 36960 -105.698 -169.137 148.558 -181.548 -173.095 -173.661 130.598 -150.981 -31.6843 GPRESSURE: 36960 -62.9621 -192.22 189.813 -151.906 -139.693 -151.326 37.003 -200.245 1.88088 PRESSAVG: 36960 57.2681 -5.26024 -22.9407 -42.5413 -59.9317 -84.8418 -30.934 -51.005 10.4565 GPRESSAVG: 36960 54.9898 -1.90473 -22.9015 -51.2487 -57.0752 -78.5489 -28.7577 -54.8105 9.85073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36960 CPU: 96.5032, 0.00255058/step Wall: 96.5032, 0.00255058/step, 0.000170039 hours remaining, 201.363281 MB of memory in use. ENERGY: 36960 338.2752 1067.4300 1773.1368 53.2474 -261973.3970 30328.8367 76.3435 0.0000 13616.1400 -214719.9874 117.8760 -228336.1274 -214678.4457 117.6863 -103.4924 -66.9248 536181.8749 2.5976 2.5884 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: 37000 -44.9132 -86.8592 -76.6554 -32.5485 -24.0262 -169.978 -65.9715 -176.93 -199.577 GPRESSURE: 37000 -0.300225 -50.2084 -84.9568 -75.7526 45.3575 -170.607 -30.5877 -130.427 -194.068 PRESSAVG: 37000 27.5975 -82.9556 24.5928 -62.1761 -18.9641 -119.703 12.0914 -106.907 -31.8936 GPRESSAVG: 37000 32.491 -91.804 20.8952 -60.4371 -19.116 -121.208 10.4022 -112.618 -36.8264 TIMING: 37000 CPU: 96.639, 0.00339453/step Wall: 96.639, 0.00339453/step, 0.000188585 hours remaining, 201.363281 MB of memory in use. ENERGY: 37000 339.9534 1048.8034 1761.9448 49.6782 -261919.5842 30361.0680 78.5830 0.0000 13610.4926 -214669.0608 117.8271 -228279.5535 -214625.6889 117.6494 -89.5054 -49.6703 536444.6383 -7.7534 -7.8171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 PRESSURE: 37040 -96.9557 -13.498 -148.892 68.1215 -43.5136 7.10412 -94.0065 -53.2892 -179.165 GPRESSURE: 37040 -26.457 16.696 -162.499 52.1923 8.6205 -3.11712 -90.4396 -62.2709 -191.011 PRESSAVG: 37040 -0.329997 -2.01149 19.5172 60.7875 70.1126 -103.002 49.3075 -141.275 -37.2949 GPRESSAVG: 37040 -0.41853 5.54381 22.1747 59.3128 67.6601 -111.296 48.1497 -130.614 -36.0535 TIMING: 37040 CPU: 96.7428, 0.00259597/step Wall: 96.7428, 0.00259597/step, 0.000115377 hours remaining, 201.363281 MB of memory in use. ENERGY: 37040 345.9891 1065.1555 1759.3225 48.7528 -261853.8617 30261.2115 81.3649 0.0000 13606.3222 -214685.7432 117.7910 -228292.0654 -214643.0190 117.7047 -106.5447 -69.6157 536430.8261 10.8292 10.3960 PRESSURE: 37080 35.5453 -156.079 41.3835 -96.0093 -190.595 -30.0334 126.678 -105.891 -12.7201 GPRESSURE: 37080 69.2134 -143.275 10.7336 -137.248 -129.327 9.43456 177.497 -98.5291 5.74666 PRESSAVG: 37080 95.8964 -75.5744 -45.6039 9.66761 -43.9868 -21.7658 34.728 -91.5262 -38.6191 GPRESSAVG: 37080 92.1928 -77.9649 -46.518 12.9547 -42.6124 -15.8248 37.3731 -92.7125 -36.1771 TIMING: 37080 CPU: 96.8443, 0.00253654/step Wall: 96.8443, 0.00253653/step, 8.45511e-05 hours remaining, 201.363281 MB of memory in use. ENERGY: 37080 341.4676 1071.8313 1770.7525 54.8852 -262021.5808 30401.7498 82.6440 0.0000 13604.0808 -214694.1696 117.7716 -228298.2504 -214651.8839 118.0248 -55.9231 -18.1224 536116.3568 4.4302 4.4678 PRESSURE: 37120 -120.855 -54.7171 -48.367 -73.5196 -253.275 -10.6372 32.3663 -40.2795 -139.483 GPRESSURE: 37120 -89.9414 -52.7334 -43.9276 -46.9296 -193.099 3.91842 -23.487 -32.6136 -126.587 PRESSAVG: 37120 96.6113 -98.511 -28.3117 -81.9486 -74.8905 -71.2033 50.2816 -123.734 -45.5642 GPRESSAVG: 37120 95.8844 -101.16 -33.1001 -82.6523 -75.4041 -61.0069 50.3741 -126.288 -43.752 TIMING: 37120 CPU: 96.9456, 0.00253302/step Wall: 96.9456, 0.00253302/step, 5.62894e-05 hours remaining, 201.363281 MB of memory in use. ENERGY: 37120 341.4019 1045.2755 1751.6530 55.4441 -262031.4431 30391.2578 79.8095 0.0000 13658.6120 -214707.9894 118.2437 -228366.6014 -214662.1389 118.0706 -171.2040 -136.5426 536252.4013 -7.9478 -7.7573 PRESSURE: 37160 189.444 -99.4571 -62.3924 -233.229 -11.2509 -137.44 -28.8221 -165.78 -9.06699 GPRESSURE: 37160 214.209 -128.988 -45.7352 -155.761 64.1569 -222.813 -22.5551 -147.605 6.64801 PRESSAVG: 37160 82.2126 -16.9262 -11.7716 -94.9494 -19.4191 -35.7234 52.4646 -61.663 -41.3355 GPRESSAVG: 37160 85.3192 -13.3338 -13.1068 -86.568 -21.7511 -42.9533 57.1652 -55.2818 -43.6809 TIMING: 37160 CPU: 97.0471, 0.00253874/step Wall: 97.0471, 0.00253874/step, 2.82082e-05 hours remaining, 201.363281 MB of memory in use. ENERGY: 37160 336.2752 1075.3166 1765.9642 52.3142 -262115.8221 30589.3529 75.4217 0.0000 13523.2016 -214697.9758 117.0714 -228221.1775 -214653.3852 117.7172 56.3754 95.0045 536256.5632 7.1527 6.6291 PRESSURE: 37200 -18.8524 46.8034 22.09 -119.437 -131.242 -104.637 5.53687 -141.169 -116.982 GPRESSURE: 37200 10.6639 89.3603 12.0427 -129.784 -73.3535 -123.725 3.33025 -117.099 -88.1742 PRESSAVG: 37200 116.24 27.7872 36.6975 -138.775 -61.3014 -60.5261 40.9412 -88.0838 -80.181 GPRESSAVG: 37200 116.068 28.8916 31.5636 -141.866 -62.917 -63.4751 38.4824 -89.6394 -78.4121 TIMING: 37200 CPU: 97.1484, 0.00253103/step Wall: 97.1484, 0.00253104/step, 0 hours remaining, 201.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37200 325.0326 1085.1387 1758.3005 49.6700 -261945.8568 30402.0102 77.2145 0.0000 13582.1562 -214666.3340 117.5818 -228248.4903 -214625.1974 117.8243 -89.0255 -50.2879 536456.5016 -8.4142 -8.4202 TCL: Setting parameter langevintemp to 121 TCL: Setting parameter langevinpistontemp to 121 TCL: Running for 600 steps PRESSURE: 37200 -21.1361 47.3182 21.9477 -118.922 -128.309 -101.827 5.39453 -138.359 -117.222 GPRESSURE: 37200 10.4267 88.9416 11.8549 -130.203 -73.6469 -124.028 3.14247 -117.403 -88.1654 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 325.0326 1085.1387 1758.3005 49.6700 -261945.8576 30402.0102 77.2145 0.0000 13581.7470 -214666.7440 117.5782 -228248.4910 -214624.7338 117.5782 -88.8889 -50.4618 536456.5016 -88.8889 -50.4618 PRESSURE: 37240 45.0657 -29.9284 119.211 -118.249 -27.7731 -11.446 73.0525 -60.762 -43.4362 GPRESSURE: 37240 76.9964 -64.3577 99.9529 -142.369 26.3188 0.40637 77.6696 -44.8539 -16.5835 PRESSAVG: 37240 20.4124 61.572 40.9977 -67.1075 -20.1472 -13.2741 9.18531 -64.8133 -8.23484 GPRESSAVG: 37240 16.9961 63.326 45.4357 -75.5498 -17.4361 -10.2146 8.75495 -68.2383 -7.23082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37240 CPU: 97.256, 0.00254426/step Wall: 97.256, 0.00254426/step, 0.000395773 hours remaining, 201.363281 MB of memory in use. ENERGY: 37240 341.5922 1075.5730 1752.7238 50.7341 -262025.3611 30457.8055 76.4002 0.0000 13628.7316 -214641.8005 117.9850 -228270.5322 -214597.7322 117.9855 -8.7145 28.9106 536330.4864 -2.6565 -2.5569 PRESSURE: 37280 199.59 76.3893 3.59196 107.737 -11.6109 -138.375 19.6928 -132.391 17.5558 GPRESSURE: 37280 224.519 74.8919 -21.0371 107.905 29.9841 -147.329 57.4455 -121.187 58.5588 PRESSAVG: 37280 69.2297 14.4406 46.368 -18.441 -28.3172 -76.2709 26.9168 -94.1824 22.5389 GPRESSAVG: 37280 68.8733 10.3942 47.6813 -9.46728 -26.3599 -86.3823 28.3583 -88.644 21.1553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37280 CPU: 97.3581, 0.00255254/step Wall: 97.3581, 0.00255254/step, 0.0003687 hours remaining, 201.363281 MB of memory in use. ENERGY: 37280 336.7701 1033.1418 1759.4916 52.8786 -262029.7388 30475.2912 75.0429 0.0000 13683.7686 -214613.3540 118.4614 -228297.1225 -214569.1917 117.9496 68.5117 104.3540 535620.5739 21.1505 21.2229 PRESSURE: 37320 56.0844 -74.1746 29.1477 16.6564 115.458 -144.172 56.5297 -118.018 162.949 GPRESSURE: 37320 112.913 -37.7243 59.8966 -74.2013 163.129 -175.236 67.5246 -87.3413 175.27 PRESSAVG: 37320 91.6306 56.5478 17.8451 127.779 -6.60949 -94.5218 48.0962 -81.0607 -112.485 GPRESSAVG: 37320 96.74 53.1047 19.3661 128.91 -5.12826 -88.4285 44.2823 -83.6284 -117.936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37320 CPU: 97.46, 0.00254911/step Wall: 97.46, 0.00254911/step, 0.000339881 hours remaining, 201.363281 MB of memory in use. ENERGY: 37320 359.7363 1076.5909 1762.3010 53.5106 -262161.8046 30613.3690 77.3478 0.0000 13660.5157 -214558.4333 118.2601 -228218.9490 -214516.1590 118.1141 111.4974 150.4372 535089.4557 -9.1546 -8.7747 PRESSURE: 37360 29.5064 -0.81812 -14.5996 62.0885 -159.865 -205.003 5.93876 -150.143 61.3348 GPRESSURE: 37360 87.2562 39.9809 -49.5427 -6.05998 -124.673 -194.634 15.6448 -171.797 89.5036 PRESSAVG: 37360 147.909 -3.88925 42.0984 75.4432 -123.862 -90.8344 67.0763 -50.4093 43.1276 GPRESSAVG: 37360 145.255 4.5658 43.9644 66.166 -124.735 -89.1887 70.0901 -51.4537 46.5202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37360 CPU: 97.5621, 0.00255074/step Wall: 97.5621, 0.00255074/step, 0.000311757 hours remaining, 201.363281 MB of memory in use. ENERGY: 37360 337.8634 1042.3192 1756.2619 51.3924 -262001.8350 30430.9154 81.1969 0.0000 13765.0286 -214536.8572 119.1649 -228301.8858 -214493.4478 118.5369 -23.0080 17.3624 535505.1734 22.3915 22.3468 PRESSURE: 37400 -253.839 -49.0413 117.804 6.80311 -347.207 -133.437 152.304 -91.0643 -233.939 GPRESSURE: 37400 -209.935 -97.7622 106.934 -38.4007 -305.631 -91.677 131.246 -68.5055 -206.488 PRESSAVG: 37400 -13.6176 -26.2363 37.3814 27.3809 -2.16636 -128.436 59.4211 -75.0416 66.4907 GPRESSAVG: 37400 -13.5861 -34.6975 36.2477 31.1978 -5.49662 -134.551 55.0754 -72.8782 69.2728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37400 CPU: 97.6642, 0.00255425/step Wall: 97.6642, 0.00255425/step, 0.000283805 hours remaining, 201.558594 MB of memory in use. ENERGY: 37400 349.7075 1064.5253 1748.4307 57.2436 -261812.8496 30210.2045 81.8175 0.0000 13751.9502 -214548.9704 119.0517 -228300.9206 -214506.0343 118.7769 -278.3282 -240.6845 535658.2200 16.9022 16.7300 PRESSURE: 37440 -2.40973 -113.305 -21.0062 -23.3764 73.1487 -20.854 16.2274 -32.8903 103.777 GPRESSURE: 37440 45.2975 -152.467 -16.1769 -25.548 98.1925 -98.3513 -29.6005 -68.6761 142.676 PRESSAVG: 37440 22.8282 -5.76858 -15.4397 70.2685 -40.4946 -12.8535 35.0558 3.16666 9.34504 GPRESSAVG: 37440 20.6251 -5.77382 -14.7852 69.2298 -37.9865 -6.72629 35.1492 -5.0566 8.83337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37440 CPU: 97.7659, 0.00254146/step Wall: 97.7659, 0.00254146/step, 0.000254146 hours remaining, 201.558594 MB of memory in use. ENERGY: 37440 347.3139 1094.8255 1757.6633 49.2917 -262151.5216 30572.9203 79.4448 0.0000 13700.0088 -214550.0533 118.6020 -228250.0621 -214503.5583 118.5106 58.1718 95.3888 534856.6237 -2.7738 -2.8427 PRESSURE: 37480 -41.1518 33.8452 -88.2647 92.2685 -291.156 -48.7692 -98.9138 -109.747 -222.027 GPRESSURE: 37480 1.15067 15.1719 -80.0316 58.9849 -272.885 7.47868 -95.8703 -66.2634 -171.606 PRESSAVG: 37480 37.2391 -21.3095 -55.2304 65.8358 -72.81 -4.88772 -41.0393 -45.7107 49.8047 GPRESSAVG: 37480 37.1935 -19.7767 -57.2135 61.4369 -72.9827 -6.46604 -37.4749 -42.1853 50.023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37480 CPU: 97.8678, 0.00254736/step Wall: 97.8678, 0.00254736/step, 0.000226432 hours remaining, 201.558594 MB of memory in use. ENERGY: 37480 337.2638 1081.2484 1767.4323 54.8006 -261643.5401 30093.7247 79.7585 0.0000 13684.4655 -214544.8464 118.4675 -228229.3118 -214501.6289 118.5081 -184.7782 -147.7800 536006.9610 4.7446 4.7446 PRESSURE: 37520 16.7633 -74.597 9.70432 -67.9086 -7.86018 10.8391 -25.8052 -85.5277 -79.872 GPRESSURE: 37520 96.3574 -93.7039 -78.3958 -50.2024 -3.26655 -11.6354 11.9286 -137.863 -42.8695 PRESSAVG: 37520 28.9333 -54.3772 38.4209 -40.0927 41.1356 -10.9438 9.89825 -96.3724 -12.3762 GPRESSAVG: 37520 27.1269 -58.1978 35.012 -35.7966 39.5019 -7.99911 9.82306 -99.0619 -8.39292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37520 CPU: 97.9689, 0.00252815/step Wall: 97.9689, 0.00252815/step, 0.000196634 hours remaining, 201.558594 MB of memory in use. ENERGY: 37520 327.8033 1082.0803 1753.1020 49.2487 -261970.6782 30405.3010 80.5400 0.0000 13740.6960 -214531.9068 118.9543 -228272.6028 -214486.3966 118.1572 -23.6563 16.7405 535659.9186 19.2309 19.4119 PRESSURE: 37560 66.6896 99.3502 47.5187 37.2234 -168.71 -23.1829 58.5759 -53.6356 -81.5915 GPRESSURE: 37560 115.273 54.8738 -18.6033 106.935 -128.261 -1.13765 44.5066 -28.2266 -46.3598 PRESSAVG: 37560 111.714 13.9306 46.8555 -25.5276 -80.328 8.40065 29.5257 -60.2847 -67.9514 GPRESSAVG: 37560 111.963 16.1259 39.632 -32.7531 -81.6889 7.42557 28.6601 -56.3479 -67.4379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37560 CPU: 98.0704, 0.00253674/step Wall: 98.0704, 0.00253674/step, 0.000169116 hours remaining, 201.558594 MB of memory in use. ENERGY: 37560 345.6662 1090.5832 1760.8831 52.2122 -261975.0241 30416.7424 81.2412 0.0000 13701.3359 -214526.3599 118.6135 -228227.6957 -214485.4713 118.3642 -61.2039 -19.7827 535752.2956 -12.1883 -12.3879 PRESSURE: 37600 70.8012 -23.1103 30.9175 -73.3705 -46.8522 -127.874 65.9161 -111.257 -143.415 GPRESSURE: 37600 101.421 -48.2987 68.6231 -34.2528 -14.9117 -144.332 70.0159 -96.5372 -90.1371 PRESSAVG: 37600 181.938 0.441141 63.9426 -58.6254 -33.6846 -94.7429 88.4201 -98.8797 -122.186 GPRESSAVG: 37600 183.012 7.86565 65.1806 -56.8926 -32.0942 -94.7068 94.7937 -98.0584 -124.772 TIMING: 37600 CPU: 98.172, 0.00254045/step Wall: 98.172, 0.00254045/step, 0.000141136 hours remaining, 201.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37600 350.9998 1049.3605 1766.1612 56.1432 -262041.8935 30445.2339 79.4610 0.0000 13755.2956 -214539.2382 119.0807 -228294.5338 -214496.5985 118.8482 -39.8221 -1.2092 535875.0529 8.6892 8.7154 PRESSURE: 37640 -94.159 -52.6329 45.53 -88.8763 -234.501 -15.2423 45.1754 -1.25062 0.280085 GPRESSURE: 37640 -99.2828 -58.8508 126.142 -128.922 -166.595 -71.3267 -9.42767 50.7824 59.4954 PRESSAVG: 37640 86.3822 -44.4597 -19.9086 -84.8616 -85.8436 -48.2521 4.55983 -27.6011 56.7638 GPRESSAVG: 37640 86.0191 -48.8384 -7.77428 -75.9613 -88.9823 -47.2616 -1.70911 -26.9524 60.0939 TIMING: 37640 CPU: 98.2739, 0.0025486/step Wall: 98.2739, 0.0025486/step, 0.000113271 hours remaining, 201.558594 MB of memory in use. ENERGY: 37640 340.4415 1068.2774 1764.0106 53.2104 -261779.1864 30302.8336 79.5486 0.0000 13652.7094 -214518.1549 118.1926 -228170.8644 -214476.7078 118.7610 -109.4600 -68.7941 536219.4719 19.1008 19.0436 PRESSURE: 37680 206.552 -64.445 -43.1754 -87.199 -246.503 -85.0065 -41.7204 -79.4991 -187.76 GPRESSURE: 37680 256.603 -77.1806 -85.7818 -79.852 -200.655 -160.092 34.2239 -74.7414 -159.952 PRESSAVG: 37680 112.184 -42.6904 -33.2536 -69.5692 -140.04 -46.5287 -34.8066 -40.0381 -10.945 GPRESSAVG: 37680 114.653 -49.6815 -38.4936 -70.8099 -135.189 -47.0161 -41.9289 -38.3184 -17.8529 TIMING: 37680 CPU: 98.3753, 0.00253382/step Wall: 98.3753, 0.00253382/step, 8.44608e-05 hours remaining, 201.558594 MB of memory in use. ENERGY: 37680 334.9186 1062.0445 1766.6335 53.9497 -261784.1376 30321.1388 80.6039 0.0000 13663.2489 -214501.5997 118.2838 -228164.8486 -214456.6967 118.6254 -75.9035 -34.6680 536036.7305 -12.9337 -12.7963 PRESSURE: 37720 151.053 -3.35801 16.1818 21.8671 -260.843 -104.283 40.6241 -122.545 19.3292 GPRESSURE: 37720 209.207 -0.379327 84.8442 -18.5301 -239.722 -87.4819 31.5314 -136.344 61.4261 PRESSAVG: 37720 192.312 -58.7464 70.1372 -61.2181 -79.8136 -116.352 84.9418 -118.264 -35.4865 GPRESSAVG: 37720 189.563 -56.6648 70.4842 -66.1287 -80.567 -105.277 96.8278 -130.517 -30.7955 TIMING: 37720 CPU: 98.4773, 0.00254918/step Wall: 98.4773, 0.00254918/step, 5.66485e-05 hours remaining, 201.558594 MB of memory in use. ENERGY: 37720 332.4724 1078.2105 1762.9137 52.6599 -261814.9984 30298.8757 76.7951 0.0000 13723.7495 -214489.3215 118.8076 -228213.0711 -214443.6732 118.8503 -30.1535 10.3037 535596.1272 25.6706 26.0668 PRESSURE: 37760 -193.23 -132.648 17.9564 -85.03 -104.555 10.8312 64.911 -40.9443 -83.5216 GPRESSURE: 37760 -142.55 -124.551 2.13637 -44.2863 -77.6755 -9.34476 24.4245 -64.1326 -49.4972 PRESSAVG: 37760 85.6701 -52.7581 55.0331 -6.77222 -95.8183 -68.0073 88.3397 -101.767 -40.2444 GPRESSAVG: 37760 88.031 -57.3665 56.6516 -0.859885 -97.4713 -79.7106 83.2428 -90.7599 -40.7961 TIMING: 37760 CPU: 98.5789, 0.00254035/step Wall: 98.5789, 0.00254035/step, 2.82261e-05 hours remaining, 201.558594 MB of memory in use. ENERGY: 37760 347.3153 1082.7776 1747.2699 56.1135 -261818.7989 30285.8897 79.7645 0.0000 13694.8656 -214524.8027 118.5575 -228219.6683 -214482.8927 118.5482 -127.1022 -89.9077 535753.4352 -16.7976 -16.7455 PRESSURE: 37800 -69.0527 -18.4333 45.2413 -11.2281 -27.7736 -175.611 101.17 -240.204 78.6369 GPRESSURE: 37800 -55.3459 -34.64 104.973 4.33277 36.8998 -172.636 43.9339 -229.76 119.209 PRESSAVG: 37800 -10.7563 -29.8349 0.0202079 -2.32262 -83.9939 -66.9068 61.8792 -135.891 82.114 GPRESSAVG: 37800 -16.5225 -21.8257 -0.451251 -8.42787 -80.5863 -60.3792 55.5131 -146.863 83.8755 TIMING: 37800 CPU: 98.6801, 0.00252983/step Wall: 98.6801, 0.00252983/step, 0 hours remaining, 201.558594 MB of memory in use. ENERGY: 37800 337.3532 1073.6969 1769.5248 50.8111 -261895.9460 30438.0861 76.9601 0.0000 13648.8384 -214500.6755 118.1590 -228149.5138 -214456.9230 118.5576 -6.0632 33.5875 535390.4857 -4.2121 -4.4111 TCL: Setting parameter langevintemp to 122 TCL: Setting parameter langevinpistontemp to 122 TCL: Running for 600 steps PRESSURE: 37800 -67.9354 -18.5284 44.8582 -11.3231 -24.6664 -173.971 100.787 -238.563 77.1869 GPRESSURE: 37800 -55.2162 -34.9477 104.677 4.02514 37.3077 -172.587 43.6388 -229.711 118.931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 37800 337.3532 1073.6969 1769.5248 50.8111 -261895.9464 30438.0861 76.9601 0.0000 13648.4220 -214501.0923 118.1554 -228149.5142 -214458.8795 118.1554 -5.1383 33.6743 535390.4857 -5.1383 33.6743 PRESSURE: 37840 -19.7079 -104.463 -134.788 -182.524 -183.829 -58.6481 -94.3934 -61.744 -171.949 GPRESSURE: 37840 6.25813 -64.7992 -111.208 -192.059 -115.218 -66.5909 -23.594 -58.6908 -162.11 PRESSAVG: 37840 70.8555 -55.1931 9.33692 -95.1936 11.0038 -91.0727 52.7163 -120.584 -42.0169 GPRESSAVG: 37840 72.9574 -51.7288 6.41577 -93.272 11.5773 -96.9703 59.8874 -110.269 -44.9605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37840 CPU: 98.7879, 0.00255048/step Wall: 98.7879, 0.00255048/step, 0.000396741 hours remaining, 201.558594 MB of memory in use. ENERGY: 37840 343.7311 1072.6269 1759.7805 53.2803 -261768.1365 30260.0719 79.0150 0.0000 13700.1864 -214499.4443 118.6036 -228199.6307 -214454.5604 118.7668 -125.1620 -90.3566 535551.8236 13.2808 13.1914 PRESSURE: 37880 213.299 117.074 -64.6773 53.2536 33.7336 -157.468 -43.8808 -152.954 285.321 GPRESSURE: 37880 212.614 89.0301 -112.11 88.9692 71.0932 -159.698 -45.8495 -152.861 354.39 PRESSAVG: 37880 -24.2101 91.3091 -37.0884 8.32125 3.50653 -104.365 -6.12974 -99.7574 -9.352 GPRESSAVG: 37880 -27.8536 86.2336 -32.6472 12.1385 4.24734 -102.615 -3.11254 -102.701 -7.0787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37880 CPU: 98.8898, 0.0025472/step Wall: 98.8898, 0.0025472/step, 0.000367928 hours remaining, 201.558594 MB of memory in use. ENERGY: 37880 344.1203 1078.1242 1750.9703 50.1579 -262156.4901 30609.9178 76.1613 0.0000 13743.8741 -214503.1642 118.9818 -228247.0384 -214460.7843 118.5069 177.4512 212.6989 534699.3253 -10.0185 -10.2283 PRESSURE: 37920 -69.3378 -30.1468 12.0339 -71.5316 -45.465 -128.682 7.4049 -134.342 -199.29 GPRESSURE: 37920 -19.6407 15.3943 -8.39412 -32.6956 -43.4577 -125.03 12.877 -108.744 -140.416 PRESSAVG: 37920 73.7223 14.6684 25.7081 -35.5785 -76.1473 -118.74 31.9166 -113.201 22.4971 GPRESSAVG: 37920 76.4035 16.5083 19.6244 -41.9574 -74.1797 -119.675 33.8392 -114.461 18.0165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37920 CPU: 98.9919, 0.0025532/step Wall: 98.9919, 0.0025532/step, 0.000340427 hours remaining, 201.558594 MB of memory in use. ENERGY: 37920 357.1004 1083.0257 1777.5734 54.2432 -261944.9471 30379.8250 73.3527 0.0000 13731.6567 -214488.1699 118.8760 -228219.8266 -214443.4537 118.8313 -104.6977 -67.8379 535259.6819 6.6907 6.7468 PRESSURE: 37960 152.476 -224.838 -0.817023 -248.55 -69.8107 -131.471 -17.1385 -186.566 -99.7765 GPRESSURE: 37960 167.091 -213.64 0.306385 -205.484 -23.5314 -43.7273 -66.2243 -208.978 -48.285 PRESSAVG: 37960 16.45 -52.164 -4.97597 -79.8806 -72.8782 -58.5887 -21.0448 -95.0658 52.4392 GPRESSAVG: 37960 16.7151 -49.1191 -4.83862 -76.517 -77.9532 -59.625 -21.3444 -90.8055 56.8857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37960 CPU: 99.0933, 0.0025352/step Wall: 99.0933, 0.0025352/step, 0.000309858 hours remaining, 201.699219 MB of memory in use. ENERGY: 37960 357.1500 1075.2801 1764.8469 54.9767 -261918.5395 30416.8911 73.8105 0.0000 13683.9548 -214491.6293 118.4630 -228175.5841 -214446.3702 119.0732 -5.7036 31.7582 535591.2832 -1.3297 -1.4508 PRESSURE: 38000 172.719 -6.80964 126.719 9.48963 4.88604 4.01796 128.176 -50.8282 39.4511 GPRESSURE: 38000 232.036 -21.0826 136.335 -13.0055 22.6301 28.8122 102.808 -104.664 77.8715 PRESSAVG: 38000 204.936 -6.18407 105.008 1.60786 -100.661 -20.8998 94.2264 -75.7502 -129.117 GPRESSAVG: 38000 205.004 -7.11561 111.391 2.48343 -100.729 -18.3408 87.005 -77.2259 -129.36 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38000 CPU: 99.1967, 0.00258484/step Wall: 99.1967, 0.00258484/step, 0.000287205 hours remaining, 201.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38000 333.6746 1082.2209 1754.0187 55.3949 -262014.7049 30529.4906 75.7672 0.0000 13730.5874 -214453.5507 118.8668 -228184.1381 -214410.2797 118.9523 72.3521 110.8458 535662.9969 -8.2804 -8.3617 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 228.715 -47.9301 2.43983 -55.2821 -236.998 -16.8012 -8.6806 -74.8509 -55.612 GPRESSURE: 38040 265.644 -0.851274 8.22469 -63.4307 -214.932 -54.0983 -26.4587 -55.87 -10.6842 PRESSAVG: 38040 88.1217 -52.3416 65.4399 -57.1283 -38.824 -70.3448 62.5711 -131.59 -49.3136 GPRESSAVG: 38040 89.5969 -49.0749 67.9328 -60.2842 -37.9337 -74.0785 63.1207 -131.83 -51.0046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38040 CPU: 99.3166, 0.00299622/step Wall: 99.3166, 0.00299623/step, 0.000299623 hours remaining, 201.687500 MB of memory in use. ENERGY: 38040 343.6539 1064.5742 1750.5814 55.3570 -261848.6456 30355.1318 77.8519 0.0000 13751.6960 -214449.7993 119.0495 -228201.4953 -214408.1110 119.2731 -21.2983 13.3426 535601.9776 -0.0053 0.2195 PRESSURE: 38080 105.279 -44.6298 37.0926 -27.997 -57.7111 -122.505 24.3956 -127.272 100.897 GPRESSURE: 38080 170.086 -54.4657 32.4234 -19.0773 -45.1401 -19.9006 17.2025 -167.39 135.692 PRESSAVG: 38080 121.282 -39.5944 55.4849 -29.543 -102.802 -31.8743 39.5335 -57.496 -14.297 GPRESSAVG: 38080 122.442 -42.48 56.4109 -28.9159 -103.798 -33.1607 37.1069 -57.3789 -14.4603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38080 CPU: 99.418, 0.00253555/step Wall: 99.418, 0.00253555/step, 0.000225382 hours remaining, 201.699219 MB of memory in use. ENERGY: 38080 345.9870 1084.3907 1753.0804 55.2882 -261900.3316 30461.8092 82.9353 0.0000 13712.4221 -214404.4187 118.7095 -228116.8408 -214358.7494 118.9416 49.4883 86.8792 535479.4860 1.3944 1.3943 PRESSURE: 38120 -233.042 -31.5418 34.6905 -10.5789 -151.999 -81.1214 60.3551 -97.5343 -133.469 GPRESSURE: 38120 -180.857 -71.8862 43.1501 6.2942 -112.472 -115.336 -2.60827 -81.8687 -112.553 PRESSAVG: 38120 5.82025 2.38343 44.7153 18.65 -69.2282 -111.088 42.0493 -120.021 25.8622 GPRESSAVG: 38120 5.57847 -2.0786 43.391 18.8642 -67.4782 -112.382 44.3674 -119.508 24.7082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38120 CPU: 99.5194, 0.00253561/step Wall: 99.5194, 0.00253561/step, 0.000197214 hours remaining, 201.699219 MB of memory in use. ENERGY: 38120 332.5226 1086.8629 1760.1472 50.8702 -261636.5887 30186.8952 76.7513 0.0000 13760.1718 -214382.3675 119.1229 -228142.5393 -214336.4514 119.3216 -172.8365 -135.2942 536047.4942 -12.5153 -12.3972 PRESSURE: 38160 338.445 -18.7257 -72.6191 -17.977 -24.526 -171.394 -2.71527 -179.624 64.6722 GPRESSURE: 38160 362.374 25.7886 -82.6922 -41.8436 9.40256 -150.581 -8.02971 -185.875 120.839 PRESSAVG: 38160 70.7101 -11.9534 -24.457 1.92066 -127.826 -92.5984 28.3265 -110.14 88.8505 GPRESSAVG: 38160 69.2367 -8.18789 -27.4607 4.38754 -126.237 -84.8429 28.8514 -114.336 88.3348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38160 CPU: 99.6211, 0.00254107/step Wall: 99.6211, 0.00254107/step, 0.000169405 hours remaining, 201.699219 MB of memory in use. ENERGY: 38160 344.7337 1056.2793 1771.2431 51.8068 -261998.8636 30550.7652 79.7718 0.0000 13754.9495 -214389.3143 119.0777 -228144.2637 -214346.2357 119.2356 126.1970 164.2054 535207.1057 10.5781 10.4449 PRESSURE: 38200 68.4369 -49.5703 -17.43 -78.115 -39.6585 -148.113 85.2167 -92.261 187.382 GPRESSURE: 38200 120.155 -44.4863 -54.7426 -104.904 -14.0988 -184.294 89.6716 -51.4774 221.119 PRESSAVG: 38200 3.64621 -55.1234 14.9433 -70.9041 3.47369 -166.167 104.689 -140.092 -43.8292 GPRESSAVG: 38200 3.81444 -51.4955 10.2761 -72.9591 0.989142 -172.589 106.09 -134.994 -41.6523 TIMING: 38200 CPU: 99.723, 0.00254939/step Wall: 99.723, 0.00254939/step, 0.000141633 hours remaining, 201.699219 MB of memory in use. ENERGY: 38200 350.5587 1084.5344 1769.0956 49.8468 -261963.5295 30545.6132 80.8245 0.0000 13727.9454 -214355.1109 118.8439 -228083.0563 -214312.5081 118.9719 72.0536 109.0584 535196.8336 -12.2364 -12.2829 PRESSURE: 38240 187.4 -15.7158 -75.4104 -38.9879 -133.517 -230.997 23.4281 -181.343 103.009 GPRESSURE: 38240 183.242 -2.84715 -112.901 -35.4123 -79.7301 -182.551 35.652 -192.67 162.04 PRESSAVG: 38240 60.306 61.3438 -94.205 31.1129 -110.74 -124.932 12.7285 -71.4185 57.9492 GPRESSAVG: 38240 60.3702 56.5946 -92.8748 32.6568 -112.062 -120.463 13.8507 -75.7657 59.6283 TIMING: 38240 CPU: 99.8251, 0.0025507/step Wall: 99.8251, 0.0025507/step, 0.000113365 hours remaining, 201.699219 MB of memory in use. ENERGY: 38240 348.4548 1083.4886 1763.3098 51.2739 -262160.2926 30627.7203 81.6319 0.0000 13835.3134 -214369.0999 119.7734 -228204.4133 -214326.2279 119.4724 52.2976 88.5173 535200.0353 2.5052 2.6453 PRESSURE: 38280 -21.4305 -94.0733 -44.9247 -110.334 -94.8526 -56.1238 25.9839 -17.8408 -119.806 GPRESSURE: 38280 13.0656 -35.0777 -79.5683 -152.459 -57.5245 -80.122 26.8181 -43.1295 -72.2356 PRESSAVG: 38280 100.776 -18.1391 15.2273 -27.5846 -89.882 -105.06 106.366 -60.1854 26.8555 GPRESSAVG: 38280 99.8108 -13.489 20.8691 -29.7696 -90.1711 -109.757 106.488 -60.6326 27.9373 TIMING: 38280 CPU: 99.927, 0.00254796/step Wall: 99.927, 0.00254796/step, 8.49319e-05 hours remaining, 201.699219 MB of memory in use. ENERGY: 38280 332.6097 1070.9843 1780.8726 50.3656 -261941.3084 30413.0883 78.9056 0.0000 13848.5309 -214365.9514 119.8878 -228214.4823 -214322.1006 119.5393 -78.6965 -38.8981 535949.6430 12.5832 12.5257 PRESSURE: 38320 109.593 -74.3965 134.218 -118.126 -239.86 -85.287 151.167 -80.6618 -22.534 GPRESSURE: 38320 151.446 -34.534 148.251 -96.5729 -196.171 -95.8086 104.735 -22.692 -3.88196 PRESSAVG: 38320 60.7195 9.84912 -15.5938 -25.5689 -90.9007 -83.6963 35.1906 -57.9984 7.72968 GPRESSAVG: 38320 64.5437 7.04503 -20.4732 -26.326 -85.9645 -82.245 30.6904 -54.3678 -0.207935 TIMING: 38320 CPU: 100.029, 0.00254569/step Wall: 100.029, 0.00254569/step, 5.65709e-05 hours remaining, 201.699219 MB of memory in use. ENERGY: 38320 342.1296 1103.3309 1756.6437 49.9561 -261814.1352 30341.9399 77.8403 0.0000 13769.8766 -214372.4182 119.2069 -228142.2947 -214333.3135 119.3109 -50.9339 -16.2026 536341.4556 -7.4838 -7.2096 PRESSURE: 38360 -14.2169 -11.8734 -12.0736 -34.5958 -247.024 -49.5462 23.928 -91.8785 70.6251 GPRESSURE: 38360 18.6208 -26.1009 -32.3423 -13.3077 -209.719 -75.4901 -6.59678 -115.353 117.6 PRESSAVG: 38360 125.775 -48.9596 2.61434 -87.7395 -87.9108 -113.13 19.5998 -132.764 13.2679 GPRESSAVG: 38360 117.727 -47.3347 1.50159 -88.4492 -87.775 -111.675 21.3203 -134.741 21.188 TIMING: 38360 CPU: 100.131, 0.00254618/step Wall: 100.131, 0.00254618/step, 2.82908e-05 hours remaining, 201.699219 MB of memory in use. ENERGY: 38360 346.5771 1094.0398 1763.8593 55.4013 -261810.0624 30360.7862 79.2975 0.0000 13799.2696 -214310.8317 119.4613 -228110.1013 -214267.8646 119.4921 -63.5386 -24.4995 536416.5451 17.0440 17.0465 PRESSURE: 38400 -111.267 74.8596 93.2213 79.2825 -200.032 -76.1328 127.263 -127.532 -217.944 GPRESSURE: 38400 -61.7913 54.915 99.0655 82.0605 -176.72 -37.6787 157.011 -148.611 -179.193 PRESSAVG: 38400 61.266 23.8281 59.7186 20.2647 -115.748 -19.1382 100.791 -67.5658 9.7543 GPRESSAVG: 38400 67.2413 19.7027 64.407 23.1542 -119.43 -18.6098 100.715 -67.3229 8.11209 TIMING: 38400 CPU: 100.232, 0.0025418/step Wall: 100.232, 0.0025418/step, 0 hours remaining, 201.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38400 349.0479 1094.4352 1756.6298 52.6129 -261696.1730 30216.5667 77.6761 0.0000 13857.2596 -214291.9448 119.9634 -228149.2044 -214250.0053 119.7757 -176.4144 -139.2347 536342.9988 -14.9094 -14.6923 TCL: Setting parameter langevintemp to 123 TCL: Setting parameter langevinpistontemp to 123 TCL: Running for 600 steps PRESSURE: 38400 -108.248 77.356 95.6506 81.7782 -202.821 -76.2599 129.692 -127.659 -218.023 GPRESSURE: 38400 -61.8135 54.6233 99.2242 81.7681 -176.933 -37.458 157.17 -148.39 -179.342 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: 38400 349.0479 1094.4352 1756.6298 52.6129 -261696.1726 30216.5666 77.6761 0.0000 13856.8423 -214292.3619 119.9597 -228149.2041 -214248.6220 119.9597 -176.3640 -139.3627 536342.9988 -176.3640 -139.3627 PRESSURE: 38440 31.5129 -79.2595 27.7724 -45.0824 -154.624 -116.414 33.2068 -140.215 42.3965 GPRESSURE: 38440 94.7288 -83.2144 7.7447 -35.6552 -160.162 -90.4773 19.9739 -112.547 99.1911 PRESSAVG: 38440 141.686 -6.72441 30.9717 16.1051 -77.2478 -133.415 46.6116 -175.824 -38.8013 GPRESSAVG: 38440 142.677 -6.38865 23.6068 14.7383 -78.5578 -131.879 49.2653 -173.86 -37.8378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38440 CPU: 100.34, 0.00254406/step Wall: 100.34, 0.00254406/step, 0.000395743 hours remaining, 201.699219 MB of memory in use. ENERGY: 38440 352.9510 1083.2611 1769.8607 55.2312 -261810.3597 30367.5719 75.7743 0.0000 13879.1591 -214226.5504 120.1529 -228105.7095 -214179.7014 119.8803 -26.9047 11.2528 535935.7684 8.5455 8.7606 PRESSURE: 38480 -8.72089 147.049 42.9555 136.342 -121.959 -64.1264 51.5617 -79.0997 -196.348 GPRESSURE: 38480 33.1902 163.308 23.5588 114.346 -56.4084 -110.415 39.387 -17.2177 -183.69 PRESSAVG: 38480 98.9628 64.5398 3.29538 82.0407 -25.7543 -61.5014 6.35374 -79.3777 -86.9507 GPRESSAVG: 38480 99.4725 62.6989 4.89507 84.2139 -22.4928 -62.888 4.82045 -80.2634 -90.8824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38480 CPU: 100.442, 0.0025438/step Wall: 100.442, 0.0025438/step, 0.000367437 hours remaining, 201.699219 MB of memory in use. ENERGY: 38480 355.4263 1086.2686 1773.8001 57.9142 -261705.3142 30308.7347 73.6792 0.0000 13865.8238 -214183.6673 120.0375 -228049.4911 -214136.1337 119.9077 -109.0095 -68.9694 535975.0806 -4.5807 -4.6342 PRESSURE: 38520 86.886 -6.19047 109.995 -26.555 -223.581 16.3038 102.131 21.4938 -113.728 GPRESSURE: 38520 102.128 18.1365 39.8644 -38.9245 -176.025 80.8537 209.104 -67.4736 -54.5895 PRESSAVG: 38520 68.7336 63.8881 44.8351 51.4527 -88.86 -62.1871 48.8313 -61.6476 18.9999 GPRESSAVG: 38520 70.7918 63.8691 53.0254 52.5766 -90.5668 -62.971 45.9921 -57.9958 19.6815 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38520 CPU: 100.544, 0.00255491/step Wall: 100.544, 0.00255491/step, 0.000340655 hours remaining, 201.699219 MB of memory in use. ENERGY: 38520 349.4580 1049.8765 1758.8035 52.5354 -261802.9114 30376.8406 75.7744 0.0000 13962.8073 -214176.8158 120.8771 -228139.6230 -214133.8118 120.2612 -83.4744 -42.8288 535669.5583 -0.3755 -0.0312 PRESSURE: 38560 161.906 62.5264 109.512 43.7308 -30.904 -76.0282 83.9492 -53.0264 -51.4319 GPRESSURE: 38560 168.846 47.4102 79.2512 24.908 40.5032 11.8616 65.4883 -100.781 -12.1639 PRESSAVG: 38560 104.169 9.55043 74.239 -20.0665 -29.8604 -71.5487 55.1728 -65.0095 -90.1426 GPRESSAVG: 38560 106.192 16.9176 66.8761 -24.8371 -32.6549 -73.0611 54.2347 -67.5396 -89.0579 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38560 CPU: 100.646, 0.00254789/step Wall: 100.646, 0.00254789/step, 0.000311409 hours remaining, 201.699219 MB of memory in use. ENERGY: 38560 358.9333 1062.4128 1759.1983 56.9448 -261758.3590 30376.5514 81.5898 0.0000 13860.7778 -214201.9507 119.9938 -228062.7285 -214158.3201 120.0431 26.5232 65.7284 535505.3837 -5.2781 -5.1734 PRESSURE: 38600 -158.15 -1.47769 -16.4475 -15.4359 -208.427 -45.4545 -47.2539 9.43356 -154.698 GPRESSURE: 38600 -113.846 -40.0162 4.81444 19.5556 -183.371 -56.3722 -55.5687 -5.10281 -108.169 PRESSAVG: 38600 67.41 -2.41032 -6.24771 -21.2695 -88.2832 -50.3813 -43.5634 -15.7998 30.8714 GPRESSAVG: 38600 63.6561 -7.59976 -2.76168 -24.0875 -84.942 -47.5766 -37.0744 -22.5412 30.4899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38600 CPU: 100.748, 0.00255243/step Wall: 100.748, 0.00255243/step, 0.000283603 hours remaining, 201.699219 MB of memory in use. ENERGY: 38600 345.1977 1076.0146 1759.8253 51.7717 -261580.0003 30192.8469 80.8229 0.0000 13902.8421 -214170.6791 120.3580 -228073.5212 -214123.4344 120.0765 -173.7583 -135.1287 536290.2986 3.3328 3.0680 PRESSURE: 38640 38.629 -33.9368 99.4573 -28.1406 -186.246 -144.231 84.7687 -121.475 17.443 GPRESSURE: 38640 75.7978 -27.6708 106.929 -45.1735 -161.684 -128.959 71.1168 -126.633 65.9922 PRESSAVG: 38640 91.239 -81.513 -3.15917 -92.3248 -87.2062 -104.312 -19.0475 -54.0019 14.013 GPRESSAVG: 38640 91.6912 -81.9834 4.53238 -90.694 -88.0761 -106.576 -31.9236 -45.2798 15.1661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38640 CPU: 100.85, 0.00254876/step Wall: 100.85, 0.00254876/step, 0.000254876 hours remaining, 201.699219 MB of memory in use. ENERGY: 38640 333.4201 1104.4445 1768.6719 52.5167 -261705.0938 30292.1383 77.6590 0.0000 13901.7259 -214174.5174 120.3483 -228076.2433 -214131.0593 120.0452 -43.3913 -6.6313 536075.9011 6.0153 6.2604 PRESSURE: 38680 -69.7121 11.7945 -38.1037 49.5319 -138.804 -16.3978 -7.38503 -16.6647 -46.3607 GPRESSURE: 38680 -39.6337 64.8451 -59.6996 41.0157 -93.4887 23.031 13.2951 -25.0005 -4.01345 PRESSAVG: 38680 58.6287 -21.9295 -15.2157 14.2204 7.28402 -95.6918 -13.1467 -92.3412 -114.153 GPRESSAVG: 38680 60.8908 -26.6584 -22.9799 14.4393 6.53541 -87.6875 -2.18986 -97.464 -115.139 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38680 CPU: 100.952, 0.00254937/step Wall: 100.952, 0.00254937/step, 0.000226611 hours remaining, 201.699219 MB of memory in use. ENERGY: 38680 339.4421 1065.0318 1782.1323 55.7811 -261679.4090 30290.6849 75.9658 0.0000 13878.6541 -214191.7168 120.1486 -228070.3709 -214148.0751 120.3901 -84.9589 -45.7119 535885.7605 -16.0803 -15.9042 PRESSURE: 38720 -3.97028 -67.9617 88.0504 -106.266 71.0646 -158.219 121.155 -143.025 37.6406 GPRESSURE: 38720 41.0746 -85.5579 67.3409 -56.5917 80.1736 -141.89 150.875 -121.683 93.3816 PRESSAVG: 38720 57.9994 16.5653 42.4613 13.0783 -37.2738 -81.7663 84.4742 -66.0635 21.4002 GPRESSAVG: 38720 58.2938 18.5928 46.0172 18.1334 -37.7849 -87.9272 79.1803 -61.1053 21.0423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38720 CPU: 101.054, 0.00254728/step Wall: 101.054, 0.00254728/step, 0.000198122 hours remaining, 201.687500 MB of memory in use. ENERGY: 38720 340.7877 1080.4982 1773.4424 56.9407 -261723.0277 30389.4728 75.5086 0.0000 13837.4844 -214168.8931 119.7922 -228006.3774 -214124.4700 120.0242 34.9116 71.5432 535283.9985 14.0419 13.8504 PRESSURE: 38760 35.505 18.1815 101.713 -40.0894 -481.27 -67.2353 65.7299 -66.9221 -65.2055 GPRESSURE: 38760 35.6894 90.8748 97.4229 -36.6121 -402.463 -86.0918 96.0503 -135.349 -32.9041 PRESSAVG: 38760 130.048 -3.29864 66.6781 -62.5827 -26.8649 -103.115 59.2309 -97.516 -54.131 GPRESSAVG: 38760 127.62 0.0745087 59.3542 -63.8238 -23.1245 -107.906 66.0037 -101.444 -55.4948 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38760 CPU: 101.155, 0.00253312/step Wall: 101.155, 0.00253312/step, 0.000168874 hours remaining, 201.687500 MB of memory in use. ENERGY: 38760 342.2632 1107.8509 1752.3213 55.2164 -261397.4260 30061.1493 74.7666 0.0000 13826.5998 -214177.2585 119.6979 -228003.8583 -214133.5862 120.3880 -170.3235 -133.2258 535930.7839 16.3506 16.3336 PRESSURE: 38800 -191.722 171.142 -37.5062 93.594 -58.9552 19.6054 -41.0822 -31.353 -161.454 GPRESSURE: 38800 -141.837 131.74 -15.9412 118.793 -19.0365 65.7514 -85.4342 -73.0608 -136.743 PRESSAVG: 38800 36.8803 46.4641 28.5363 -16.9952 -27.1936 -88.214 -0.984184 -109.17 -41.4153 GPRESSAVG: 38800 38.692 48.1052 30.2389 -18.0859 -26.1499 -81.1491 1.85366 -107.958 -43.9584 TIMING: 38800 CPU: 101.257, 0.00254846/step Wall: 101.257, 0.00254846/step, 0.000141581 hours remaining, 201.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38800 335.7985 1118.3625 1757.7261 53.8700 -261602.2280 30129.6941 82.2002 0.0000 13945.2832 -214179.2935 120.7254 -228124.5767 -214135.1957 120.1108 -137.3771 -99.2055 535752.2598 -10.5762 -10.4721 PRESSURE: 38840 6.51053 -32.4691 12.2928 -82.0276 90.3523 -27.5693 55.0475 -97.7376 -50.5675 GPRESSURE: 38840 26.9427 -76.8698 6.86574 -70.0026 125.686 -15.6682 49.6083 -44.4478 13.5622 PRESSAVG: 38840 25.5334 97.2311 28.1902 31.1648 -10.8809 -53.8957 46.6676 -121.696 22.0913 GPRESSAVG: 38840 27.6119 94.7494 31.8177 28.765 -14.8327 -53.7944 37.7846 -120.735 23.7055 TIMING: 38840 CPU: 101.359, 0.00254236/step Wall: 101.359, 0.00254236/step, 0.000112994 hours remaining, 201.699219 MB of memory in use. ENERGY: 38840 351.7545 1110.7327 1763.0449 53.8185 -261888.0904 30465.9328 86.1090 0.0000 13883.7330 -214172.9651 120.1925 -228056.6981 -214126.5888 120.0087 15.4318 55.3969 535440.1496 12.2480 12.1616 PRESSURE: 38880 -204.708 102.734 74.1519 116.139 -192.804 -17.0761 152.117 -86.412 -104.033 GPRESSURE: 38880 -174.995 76.1443 70.4301 141.308 -155.381 69.4104 175.376 -95.4137 -59.2286 PRESSAVG: 38880 47.0428 12.8358 -27.3641 -11.3353 -22.2963 -38.9076 41.4239 -112.553 -28.5941 GPRESSAVG: 38880 45.134 11.8722 -25.7459 -9.18294 -21.4897 -34.4676 38.997 -113.5 -27.7616 TIMING: 38880 CPU: 101.46, 0.00254086/step Wall: 101.46, 0.00254086/step, 8.46954e-05 hours remaining, 201.699219 MB of memory in use. ENERGY: 38880 365.2542 1092.1990 1751.7764 50.3515 -261658.6557 30212.2395 78.1065 0.0000 13914.7661 -214193.9626 120.4612 -228108.7287 -214150.8085 120.0083 -167.1818 -129.8683 535529.1128 -1.2825 -1.3724 PRESSURE: 38920 7.228 39.121 13.1207 119.069 -68.9569 -72.1365 79.2141 -89.2352 97.8464 GPRESSURE: 38920 59.9325 66.0577 5.91835 73.4368 -45.4128 -98.1814 81.0358 -12.4501 139.775 PRESSAVG: 38920 -7.82156 11.1406 43.489 65.3067 -74.6296 -65.5699 113.545 -107.732 32.6233 GPRESSAVG: 38920 -9.84429 17.0182 38.9112 63.2287 -76.1341 -70.913 119.226 -106.721 36.4918 TIMING: 38920 CPU: 101.562, 0.00254414/step Wall: 101.562, 0.00254414/step, 5.65364e-05 hours remaining, 201.699219 MB of memory in use. ENERGY: 38920 339.2773 1095.0436 1759.0639 58.4123 -261814.0363 30346.1532 71.6320 0.0000 13976.3868 -214168.0671 120.9947 -228144.4539 -214127.0610 120.3675 12.0392 51.4315 535264.5951 -16.6093 -16.4955 PRESSURE: 38960 -23.5211 -118.834 -10.9496 -64.5546 100.011 -11.7215 56.0273 3.35307 -54.4905 GPRESSURE: 38960 -0.023093 -107.309 -43.973 -36.7855 166.502 -40.1189 104.035 31.0503 -34.5227 PRESSAVG: 38960 35.2889 -6.38066 -6.5868 66.1721 -0.410527 -53.0854 46.1053 -53.6042 15.5411 GPRESSAVG: 38960 38.8146 -9.06623 -3.65399 65.441 -2.99027 -51.9698 42.2998 -50.5703 13.6291 TIMING: 38960 CPU: 101.664, 0.00254559/step Wall: 101.664, 0.00254559/step, 2.82844e-05 hours remaining, 201.699219 MB of memory in use. ENERGY: 38960 337.6404 1087.4005 1761.7530 52.5061 -261895.4515 30449.1560 74.9740 0.0000 13946.4942 -214185.5271 120.7359 -228132.0213 -214140.8985 120.3052 7.3333 43.9855 535208.3542 16.8065 16.4845 PRESSURE: 39000 124.607 11.1709 -91.5285 3.06501 -97.7815 -140.994 -27.5966 -115.602 -96.4766 GPRESSURE: 39000 158.528 -37.7663 -118.059 71.9823 -43.9197 -85.0246 -44.8132 -125.439 -68.5079 PRESSAVG: 39000 -0.720347 -1.98315 -53.9784 12.0087 14.1055 -10.2398 20.3935 9.48074 -5.13124 GPRESSAVG: 39000 -3.11355 -1.05117 -52.92 18.779 22.3416 -10.3723 25.9445 6.7663 -10.5265 TIMING: 39000 CPU: 101.768, 0.00259036/step Wall: 101.768, 0.00259036/step, 0 hours remaining, 201.699219 MB of memory in use. ENERGY: 39000 342.0243 1093.1828 1755.7611 50.0246 -261829.9859 30388.6186 82.6733 0.0000 13914.8396 -214202.8617 120.4618 -228117.7013 -214159.7875 120.5166 -23.2171 15.3667 535193.1009 2.7513 2.9005 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 124.236 11.5595 -92.4506 3.45349 -97.3517 -140.708 -28.5181 -115.316 -98.5055 GPRESSURE: 39000 158.544 -37.9419 -118.302 71.8065 -44.2551 -84.8156 -45.0556 -125.23 -68.638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 39000 342.0243 1093.1828 1755.7611 50.0246 -261829.9861 30388.6187 82.6733 0.0000 13914.4148 -214203.2865 120.4582 -228117.7013 -214158.9148 120.4582 -23.8736 15.2171 535193.1009 -23.8736 15.2171 PRESSURE: 39040 -171.433 124.185 -81.1828 83.4542 -100.166 -244.119 -24.6905 -189.828 -166.733 GPRESSURE: 39040 -106.212 110.171 -100.864 114.641 -67.8166 -188.903 -27.5018 -253.101 -153.552 PRESSAVG: 39040 2.95078 42.9166 -98.4611 28.5231 -36.5411 -166.733 -33.3676 -129.349 -33.1193 GPRESSAVG: 39040 5.2204 35.7798 -101.697 26.8438 -40.5056 -163.712 -32.0442 -133.648 -31.4967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39040 CPU: 101.907, 0.00253134/step Wall: 101.907, 0.00253134/step, 0.000393764 hours remaining, 201.824219 MB of memory in use. ENERGY: 39040 358.4013 1057.5553 1774.1224 52.4469 -261664.0635 30303.7781 77.4696 0.0000 13867.6235 -214172.6665 120.0531 -228040.2900 -214128.9549 120.1258 -146.1106 -109.1934 535357.4335 -22.2366 -22.2606 PRESSURE: 39080 -187.086 -55.6983 -42.6505 -121.31 -209.193 -131.319 -27.3934 -85.4419 -84.1806 GPRESSURE: 39080 -127.618 -62.2256 -0.695304 -103.461 -197.931 -107.011 -8.94096 -109.023 -40.2402 PRESSAVG: 39080 -1.34801 97.9253 -15.5718 41.0461 27.8554 -123.018 16.072 -68.6747 0.383525 GPRESSAVG: 39080 -4.10234 103.976 -9.63237 36.2688 28.0381 -127.235 18.3004 -62.234 3.2364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39080 CPU: 102.008, 0.00253036/step Wall: 102.008, 0.00253036/step, 0.000365496 hours remaining, 201.824219 MB of memory in use. ENERGY: 39080 343.9040 1092.1827 1758.6010 53.9011 -261396.2323 30019.7568 75.2486 0.0000 13954.8756 -214097.7625 120.8084 -228052.6381 -214054.2045 120.3239 -160.1532 -121.9297 535969.5284 8.9636 9.0574 PRESSURE: 39120 -36.7062 26.4574 -59.0452 -37.3654 -143.344 -178.877 -65.4592 -167.538 -181.881 GPRESSURE: 39120 7.96706 87.7263 -64.9384 -44.9545 -57.8232 -124.523 -96.4584 -158.268 -202.047 PRESSAVG: 39120 39.0102 10.7473 -43.222 -51.1598 -48.7328 -130.336 -46.3966 -100.393 -18.6565 GPRESSAVG: 39120 41.8166 7.59793 -45.5435 -47.127 -49.5164 -128.046 -48.4439 -104.495 -20.6687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39120 CPU: 102.109, 0.00253761/step Wall: 102.109, 0.00253761/step, 0.000338349 hours remaining, 201.824219 MB of memory in use. ENERGY: 39120 364.1587 1105.8186 1757.3316 50.1752 -261515.0862 30185.1668 77.8304 0.0000 13897.6368 -214076.9682 120.3129 -227974.6050 -214035.7209 120.4628 -120.6438 -83.9678 535766.9477 -9.4597 -9.4562 PRESSURE: 39160 -20.3409 -62.1945 102.296 -125.918 -143.597 -4.59695 139.406 -56.8648 -85.5865 GPRESSURE: 39160 42.1877 -33.0246 142.889 -149.021 -130.142 31.6675 104.058 -88.4151 -55.8669 PRESSAVG: 39160 -21.0314 28.1696 15.6515 -45.433 -49.0927 -114.687 24.667 -132.613 53.9702 GPRESSAVG: 39160 -23.6478 30.0026 13.2256 -46.0105 -47.8448 -119.17 20.6472 -128.325 55.5901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39160 CPU: 102.211, 0.00254278/step Wall: 102.211, 0.00254277/step, 0.000310784 hours remaining, 201.824219 MB of memory in use. ENERGY: 39160 337.6149 1102.9290 1760.8684 52.5194 -261480.9545 30233.0964 79.6550 0.0000 13871.8802 -214042.3912 120.0899 -227914.2714 -214000.0497 120.7063 -83.1749 -47.9403 535715.8897 -5.3846 -5.3008 PRESSURE: 39200 144.752 -46.5523 -76.3352 -85.9297 -186.676 -61.1678 -36.4656 -127.637 -102.762 GPRESSURE: 39200 141.063 -48.9576 -38.7848 -12.3627 -160 -48.3912 -71.4392 -129.279 -12.8807 PRESSAVG: 39200 86.4617 -39.5596 -11.4931 -92.1626 -48.3836 -41.4694 23.9853 -101.478 -85.6464 GPRESSAVG: 39200 84.7817 -36.6316 -6.79014 -92.8408 -46.3097 -36.1494 22.2865 -108.087 -85.5493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39200 CPU: 102.313, 0.00255138/step Wall: 102.313, 0.00255138/step, 0.000283486 hours remaining, 201.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39200 330.0837 1071.2429 1778.7960 48.7606 -261604.7557 30247.6597 79.6333 0.0000 13994.7038 -214053.8758 121.1532 -228048.5795 -214009.7160 120.6124 -48.2290 -10.6059 535772.3385 -15.8561 -15.6924 PRESSURE: 39240 60.43 -40.042 45.8294 -55.7691 41.1027 -34.7823 118.209 -91.4163 -102.996 GPRESSURE: 39240 93.457 -77.7438 16.9562 -49.9231 79.7069 1.60882 99.5184 -30.0937 -65.0031 PRESSAVG: 39240 57.7908 -23.7578 6.83954 -43.6718 -67.4076 19.9086 63.5392 -49.1479 -1.83876 GPRESSAVG: 39240 62.4831 -24.0537 1.70858 -44.8393 -71.4594 13.9446 64.3403 -46.2077 -3.73255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39240 CPU: 102.415, 0.00254887/step Wall: 102.415, 0.00254887/step, 0.000254887 hours remaining, 201.812500 MB of memory in use. ENERGY: 39240 360.9488 1078.8047 1760.0690 53.4885 -261780.2768 30462.0331 78.3510 0.0000 13982.3714 -214004.2103 121.0465 -227986.5817 -213962.6995 120.9258 -0.4876 36.0536 535709.8953 -3.8185 -4.2363 PRESSURE: 39280 111.378 -14.5914 94.3974 -16.7715 14.412 -70.4667 173.934 -119.394 -145.869 GPRESSURE: 39280 163.817 -20.3614 70.7833 14.386 52.8096 -42.5654 193.453 -89.4292 -122.078 PRESSAVG: 39280 26.745 -22.8005 36.9189 -38.062 50.8033 -75.5392 121.893 -130.136 -58.1719 GPRESSAVG: 39280 25.3311 -27.0923 38.9776 -36.4438 54.3033 -65.9541 123.499 -131.24 -60.2458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39280 CPU: 102.517, 0.0025436/step Wall: 102.517, 0.0025436/step, 0.000226098 hours remaining, 201.812500 MB of memory in use. ENERGY: 39280 337.8280 1062.1169 1758.3445 54.2244 -261688.4886 30440.0627 82.6771 0.0000 13976.3359 -213976.8991 120.9942 -227953.2350 -213930.6788 120.9583 -6.6930 31.5161 535827.7217 6.4588 6.4629 PRESSURE: 39320 16.0008 -23.5338 93.8459 -10.5991 66.117 -125.164 124.503 -120.928 -73.7653 GPRESSURE: 39320 82.1099 12.5297 127.946 18.056 94.7298 -128.839 114.002 -1.80592 -55.2014 PRESSAVG: 39320 -16.9025 -23.9675 60.8254 -17.6514 -8.78784 -25.2636 115.093 -51.7578 50.3652 GPRESSAVG: 39320 -16.4918 -14.7842 61.1125 -20.3861 -10.5675 -24.635 115.548 -54.8101 51.1173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39320 CPU: 102.619, 0.00255242/step Wall: 102.619, 0.00255242/step, 0.000198522 hours remaining, 201.812500 MB of memory in use. ENERGY: 39320 351.2911 1099.3686 1763.4777 47.6955 -261729.6838 30444.2886 79.3593 0.0000 14003.2965 -213940.9065 121.2276 -227944.2030 -213898.3980 121.0525 2.7842 40.5461 535664.2079 8.2250 8.0193 PRESSURE: 39360 94.7327 41.585 114.718 73.2937 48.8365 -44.9525 100.583 -1.02993 171.644 GPRESSURE: 39360 165.443 95.0184 174.235 50.902 94.3716 -77.5707 58.5411 68.1784 182.999 PRESSAVG: 39360 37.5837 99.638 0.431064 120.155 18.0441 -76.3732 5.07735 -43.7399 -41.7204 GPRESSAVG: 39360 40.453 91.5962 -0.241166 128.857 18.8611 -86.7237 6.4694 -39.8882 -44.5819 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39360 CPU: 102.721, 0.00255376/step Wall: 102.721, 0.00255376/step, 0.00017025 hours remaining, 201.812500 MB of memory in use. ENERGY: 39360 348.4456 1087.6463 1766.5839 47.1671 -261900.2849 30620.8630 80.8061 0.0000 14017.1150 -213931.6578 121.3472 -227948.7728 -213887.8106 121.3974 105.0713 147.6045 535634.2511 4.6358 4.9107 PRESSURE: 39400 45.496 -3.33925 -60.1658 -23.417 -168.715 -203.891 -56.416 -176.712 -182.674 GPRESSURE: 39400 131.807 -7.21609 -79.0797 -34.3523 -160.24 -154.922 -47.1447 -117.192 -161.797 PRESSAVG: 39400 109.281 91.4238 75.0431 97.6627 -50.1418 -75.3812 62.8029 -38.6196 -66.5886 GPRESSAVG: 39400 104.804 96.8808 76.2877 85.9095 -48.3601 -66.4898 66.6685 -44.2614 -64.367 TIMING: 39400 CPU: 102.823, 0.00255318/step Wall: 102.823, 0.00255318/step, 0.000141843 hours remaining, 201.812500 MB of memory in use. ENERGY: 39400 336.0923 1084.7612 1758.4860 48.7421 -261409.6377 30178.4910 81.5571 0.0000 14010.6238 -213910.8843 121.2910 -227921.5081 -213870.2533 121.4182 -101.9645 -63.4101 536386.2382 -2.4833 -2.6411 PRESSURE: 39440 -81.3186 162.555 -13.8418 130.059 19.9012 -182.336 36.3193 -192.479 -65.656 GPRESSURE: 39440 -33.7262 138.014 -2.28783 133.247 82.4915 -207.02 -13.5289 -153.687 -55.6428 PRESSAVG: 39440 0.831899 29.1712 -9.66644 -1.47421 32.0554 -85.8574 9.10813 -75.5574 12.5203 GPRESSAVG: 39440 -0.07975 26.964 -14.6598 3.57152 28.7903 -92.7788 7.09892 -73.7836 16.6962 TIMING: 39440 CPU: 102.924, 0.00252973/step Wall: 102.924, 0.00252973/step, 0.000112432 hours remaining, 201.812500 MB of memory in use. ENERGY: 39440 341.9954 1103.5681 1757.8940 51.1874 -261498.4822 30266.3330 83.7239 0.0000 13994.0816 -213899.6987 121.1478 -227893.7803 -213856.6052 121.2435 -42.3578 -2.2925 536274.1933 15.1359 15.1356 PRESSURE: 39480 -103.315 -52.4666 -27.441 -125.922 37.201 -30.6223 55.5957 -56.3499 -154.583 GPRESSURE: 39480 -21.7563 -74.7999 -8.76082 -104.362 71.7243 -28.205 -0.491558 -56.3059 -157.8 PRESSAVG: 39480 14.2005 54.8687 -42.2367 3.89742 32.0141 -91.0881 29.227 -114.644 -33.5325 GPRESSAVG: 39480 12.9723 48.3914 -35.2015 4.42991 32.6162 -97.4433 22.8205 -98.6969 -33.1219 TIMING: 39480 CPU: 103.026, 0.00255251/step Wall: 103.026, 0.00255251/step, 8.50836e-05 hours remaining, 201.812500 MB of memory in use. ENERGY: 39480 354.3995 1090.6002 1769.3332 51.4728 -261694.2650 30352.9570 82.1942 0.0000 14087.4646 -213905.8435 121.9563 -227993.3081 -213861.7651 121.5946 -73.5659 -35.9441 535700.9416 4.2274 4.1555 PRESSURE: 39520 25.5066 7.97387 -11.8362 -64.2158 -123.917 -123.044 77.9947 -126.481 -166.652 GPRESSURE: 39520 119.871 18.3655 29.9737 -72.9675 -120.417 -63.77 8.83053 -240.192 -146.6 PRESSAVG: 39520 99.4578 63.7634 -89.8521 -5.03219 -13.3293 -23.9745 1.80812 -36.4923 -71.5304 GPRESSAVG: 39520 103.866 62.1934 -90.6779 -2.73179 -12.0758 -21.5694 2.66826 -47.4158 -75.9576 TIMING: 39520 CPU: 103.128, 0.00254185/step Wall: 103.128, 0.00254185/step, 5.64855e-05 hours remaining, 201.812500 MB of memory in use. ENERGY: 39520 350.1229 1086.3534 1757.1705 55.4369 -261391.2953 30144.3699 79.6649 0.0000 14032.0589 -213886.1179 121.4766 -227918.1767 -213842.2714 121.4667 -88.3543 -49.0487 535707.0204 4.8660 5.2775 PRESSURE: 39560 -154.939 28.9579 7.51938 -35.197 53.8616 -131.173 57.6087 -107.732 -57.6545 GPRESSURE: 39560 -124.797 92.2043 41.859 -55.451 87.6795 -41.9624 33.2132 -119.099 -9.31779 PRESSAVG: 39560 -93.2956 -7.32204 -36.7067 -74.5962 40.3124 -71.6708 35.8676 -65.3924 5.01506 GPRESSAVG: 39560 -92.7183 0.732101 -34.5559 -75.4121 37.3059 -67.0274 37.4602 -70.489 8.11237 TIMING: 39560 CPU: 103.23, 0.00255169/step Wall: 103.23, 0.00255169/step, 2.83521e-05 hours remaining, 201.812500 MB of memory in use. ENERGY: 39560 341.9533 1080.8529 1766.8626 58.8788 -261530.0614 30229.2542 78.0219 0.0000 14080.1849 -213894.0527 121.8932 -227974.2377 -213849.3959 121.5793 -52.9107 -15.4785 535626.9077 -15.9894 -15.7667 PRESSURE: 39600 -161.525 -65.4659 1.81389 -107.102 -64.563 -40.6843 -20.1917 -27.3444 -130.251 GPRESSURE: 39600 -111.356 -63.1355 26.9649 -86.8797 -68.6463 -37.8459 7.49855 -45.0513 -64.887 PRESSAVG: 39600 -19.023 -1.89367 0.179551 -57.5004 29.3476 -85.4012 16.0051 -60.2129 -2.53795 GPRESSAVG: 39600 -20.5055 -5.69772 -4.69898 -53.2814 29.5282 -93.0793 17.1433 -53.6188 -2.36948 TIMING: 39600 CPU: 103.332, 0.00254728/step Wall: 103.332, 0.00254728/step, 0 hours remaining, 201.812500 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: 39600 328.6963 1067.7041 1764.2056 55.2245 -261355.8182 30147.8940 78.5709 0.0000 14028.0231 -213885.4997 121.4417 -227913.5228 -213841.0478 121.7256 -118.7796 -81.6297 535977.6066 2.5955 2.2177 TCL: Setting parameter langevintemp to 125 TCL: Setting parameter langevinpistontemp to 125 TCL: Running for 600 steps PRESSURE: 39600 -160.829 -64.7384 4.10535 -106.374 -64.0124 -42.7155 -17.9 -29.3753 -132.237 GPRESSURE: 39600 -111.403 -63.0206 27.1664 -86.7645 -68.7413 -37.7169 7.70026 -44.9219 -65.1197 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 328.6963 1067.7041 1764.2056 55.2245 -261355.8181 30147.8940 78.5709 0.0000 14027.5985 -213885.9242 121.4380 -227913.5227 -213841.3104 121.4380 -119.0261 -81.7546 535977.6066 -119.0261 -81.7546 PRESSURE: 39640 49.8286 57.2717 79.3858 6.74244 149.867 -80.0567 98.2123 -113.334 55.4853 GPRESSURE: 39640 72.9866 40.2941 72.3507 10.4754 200.49 -93.853 122.441 -151.879 98.7243 PRESSAVG: 39640 -79.5453 -6.52373 54.3148 -54.5579 -3.28619 -106.332 52.0318 -114.066 51.0167 GPRESSAVG: 39640 -76.4154 -7.44492 56.1147 -57.6478 -4.5766 -101.597 54.2138 -121.396 50.3771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39640 CPU: 103.44, 0.00254325/step Wall: 103.44, 0.00254325/step, 0.000395616 hours remaining, 201.812500 MB of memory in use. ENERGY: 39640 346.6543 1103.6910 1767.1425 54.7232 -261696.8408 30443.4245 84.1761 0.0000 14042.5465 -213854.4827 121.5674 -227897.0292 -213809.7418 121.8038 85.0601 124.0670 535673.9884 -10.6049 -10.2050 PRESSURE: 39680 7.07177 -94.2806 -68.8356 -112.13 -5.31397 -128.058 -33.3894 -175.489 -103.322 GPRESSURE: 39680 18.7095 -89.7008 -43.457 -107.899 18.6577 -123.019 -39.8847 -140.098 -31.0075 PRESSAVG: 39680 -83.6659 -57.5106 -37.0324 -92.3093 62.6914 -63.0778 -13.2342 -108.63 10.8398 GPRESSAVG: 39680 -88.4076 -61.1979 -37.5977 -88.1363 67.4018 -60.665 -14.2355 -106.536 11.0765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39680 CPU: 103.542, 0.00254819/step Wall: 103.542, 0.00254819/step, 0.000368072 hours remaining, 201.812500 MB of memory in use. ENERGY: 39680 347.8487 1100.5875 1775.1893 54.5778 -261646.1262 30366.4809 78.5907 0.0000 14086.8052 -213836.0461 121.9506 -227922.8514 -213795.4540 121.8996 -33.8548 2.1199 536003.0406 -3.3782 -3.3098 PRESSURE: 39720 3.11469 61.1348 10.5678 75.5388 -27.062 -35.1404 18.2744 -82.223 -120.05 GPRESSURE: 39720 34.8735 86.5279 40.7333 78.4486 6.59611 11.7051 5.88798 -101.531 -65.2972 PRESSAVG: 39720 -25.7984 14.261 6.21152 13.9114 54.166 -66.7488 36.2897 -110.206 -19.0348 GPRESSAVG: 39720 -27.4222 22.7392 4.83303 8.27849 55.3094 -67.6322 35.8926 -113.357 -17.7563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39720 CPU: 103.643, 0.00254048/step Wall: 103.643, 0.00254048/step, 0.000338731 hours remaining, 201.812500 MB of memory in use. ENERGY: 39720 326.8165 1089.2980 1768.7441 53.8767 -261343.3367 30164.5038 80.5532 0.0000 14011.0635 -213848.4809 121.2949 -227859.5444 -213806.2534 121.7899 -47.9991 -7.9425 536352.9169 3.1109 3.3770 PRESSURE: 39760 162.95 -31.1173 -73.7783 -20.45 -172.972 -18.6294 -67.961 -62.633 -225.65 GPRESSURE: 39760 151.843 -61.7186 -95.0055 -3.15267 -105.11 -31.0013 -59.2645 -97.662 -175.117 PRESSAVG: 39760 157.014 33.7809 13.7782 50.8131 -63.943 -83.4569 15.5261 -129.651 -94.7208 GPRESSAVG: 39760 157.571 34.4358 11.5652 51.0348 -63.2799 -85.8563 10.7676 -121.577 -96.888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39760 CPU: 103.745, 0.00255203/step Wall: 103.745, 0.00255203/step, 0.000311915 hours remaining, 201.812500 MB of memory in use. ENERGY: 39760 348.9626 1118.3474 1778.4906 52.9645 -261441.3944 30212.3310 81.5598 0.0000 14023.8958 -213824.8427 121.4059 -227848.7385 -213782.0440 121.8412 -78.5574 -42.7947 535965.2535 -0.5501 -0.8658 PRESSURE: 39800 1.86655 17.178 -105.323 -13.7723 -102.321 -155.742 -32.0401 -224.63 -30.5582 GPRESSURE: 39800 20.9674 13.7572 -101.09 -14.0902 -65.291 -93.6512 -49.879 -262.416 28.822 PRESSAVG: 39800 66.3277 71.8808 -84.972 62.296 19.6368 -46.381 -42.0268 -101.368 -46.3732 GPRESSAVG: 39800 68.8632 74.2956 -77.8733 60.9749 19.3173 -44.7699 -44.8865 -105.155 -46.9635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39800 CPU: 103.847, 0.00254681/step Wall: 103.847, 0.00254681/step, 0.000282979 hours remaining, 201.812500 MB of memory in use. ENERGY: 39800 336.0434 1115.6233 1768.7325 55.2381 -261467.9999 30244.5754 77.3318 0.0000 14087.3886 -213783.0667 121.9556 -227870.4553 -213737.6458 121.8418 -43.6710 -5.1672 535770.8102 13.1971 13.7390 PRESSURE: 39840 -80.8176 -19.7538 -44.7984 -65.5558 16.6968 -149.306 51.2253 -234.337 -15.7843 GPRESSURE: 39840 -44.4538 -8.39799 -56.0823 -113.006 23.9351 -133.781 24.1424 -245.845 43.6342 PRESSAVG: 39840 143.061 -4.49529 -6.92249 -42.9148 -24.9669 -90.6549 79.2316 -173.003 -86.2062 GPRESSAVG: 39840 145.496 -13.3449 -17.7725 -38.3988 -24.3057 -87.4893 85.6567 -174.364 -90.2665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39840 CPU: 103.95, 0.00256222/step Wall: 103.95, 0.00256222/step, 0.000256222 hours remaining, 201.812500 MB of memory in use. ENERGY: 39840 343.9280 1128.0482 1764.6117 50.8716 -261484.8571 30240.0160 75.3402 0.0000 14118.6993 -213763.3421 122.2267 -227882.0414 -213722.9011 122.3327 -26.6350 7.7052 535607.5357 10.6294 10.3081 PRESSURE: 39880 7.61601 20.4818 -83.3478 -16.7173 -195.679 -116.242 26.204 -218.499 -34.7299 GPRESSURE: 39880 31.1711 25.442 -49.2498 16.0791 -152.197 -202.078 -9.33656 -151.214 11.3011 PRESSAVG: 39880 51.1753 -2.18998 -124.851 -45.5103 11.4769 -80.2076 -16.6064 -170.711 -62.7933 GPRESSAVG: 39880 49.2862 0.851787 -119.495 -45.7694 8.46944 -80.573 -18.7009 -171.891 -58.0163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39880 CPU: 104.051, 0.00254106/step Wall: 104.051, 0.00254106/step, 0.000225872 hours remaining, 201.812500 MB of memory in use. ENERGY: 39880 330.4413 1105.8780 1758.0005 55.3195 -261461.5452 30199.4246 78.4607 0.0000 14197.5497 -213736.4709 122.9093 -227934.0206 -213691.3776 122.4457 -74.2644 -36.5750 535825.8786 -0.0470 -0.0869 PRESSURE: 39920 72.4372 88.5868 40.486 98.6194 -9.49882 -110.767 146.861 -167.51 -139.647 GPRESSURE: 39920 96.3463 71.6146 147.972 122.057 69.6502 -60.955 68.9952 -167.898 -131.016 PRESSAVG: 39920 12.7382 39.7267 -41.6849 27.2298 47.5616 -8.70776 63.3754 -91.7102 -66.5575 GPRESSAVG: 39920 9.71135 43.3134 -37.851 21.527 50.68 -13.9803 63.6617 -90.8891 -66.8642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39920 CPU: 104.153, 0.00254206/step Wall: 104.153, 0.00254206/step, 0.000197716 hours remaining, 201.812500 MB of memory in use. ENERGY: 39920 360.2511 1116.2739 1758.1169 54.4672 -261501.3976 30292.3947 81.8451 0.0000 14102.5183 -213735.5303 122.0866 -227838.0486 -213692.2896 122.3774 -25.5696 11.6602 535699.4757 -2.0859 -2.1576 PRESSURE: 39960 -274.352 35.6903 1.94026 42.0801 -21.2684 -64.7415 101.19 -84.518 -93.4675 GPRESSURE: 39960 -240.641 2.79798 62.018 64.3061 9.82005 -71.3984 95.0408 -33.7149 -43.1918 PRESSAVG: 39960 1.31977 -40.5546 116.498 -28.169 71.9354 -82.4916 214.213 -113.835 -36.1454 GPRESSAVG: 39960 3.58883 -37.9626 115.174 -24.9913 72.1852 -82.1376 210.848 -107.725 -38.3887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39960 CPU: 104.255, 0.00254551/step Wall: 104.255, 0.00254551/step, 0.000169701 hours remaining, 201.812500 MB of memory in use. ENERGY: 39960 349.0872 1078.8587 1767.7821 53.1712 -261438.8412 30215.7184 81.1434 0.0000 14160.2072 -213732.8730 122.5860 -227893.0802 -213683.0906 122.5610 -129.6961 -91.3377 535657.5026 12.3699 12.4618 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: 40000 -28.4314 -66.9841 138.682 -81.4049 147.095 -119.747 235.147 -135.715 185.245 GPRESSURE: 40000 30.2813 -30.303 133.066 -12.6141 201.889 -67.8991 249.625 -150.86 183.867 PRESSAVG: 40000 -68.948 55.096 2.34808 51.9899 48.3146 -84.0896 109.334 -103.32 -15.6493 GPRESSAVG: 40000 -69.8431 43.6814 0.526806 57.7254 48.8569 -81.6318 115.718 -106.44 -15.1987 TIMING: 40000 CPU: 104.389, 0.00335354/step Wall: 104.389, 0.00335354/step, 0.000186308 hours remaining, 201.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 348.2496 1069.3110 1761.2240 49.9347 -261566.0833 30419.1460 78.5598 0.0000 14100.8736 -213738.7845 122.0723 -227839.6581 -213696.2095 122.3085 101.3029 138.6789 535310.1557 -12.0943 -12.0616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 PRESSURE: 40040 18.8776 70.2716 -78.8039 20.5879 -93.9177 -54.3725 -77.8987 -35.7194 -152.483 GPRESSURE: 40040 47.136 109.899 -39.9137 27.8078 -77.6241 -46.843 49.4241 -73.6767 -77.5052 PRESSAVG: 40040 -34.0504 30.1073 -58.651 2.61009 60.291 -80.1965 -11.2634 -76.2539 24.6315 GPRESSAVG: 40040 -32.5713 32.3732 -56.2518 0.597115 56.5307 -73.6971 -2.94607 -83.5118 27.2625 TIMING: 40040 CPU: 104.493, 0.00260191/step Wall: 104.493, 0.00260191/step, 0.000115641 hours remaining, 201.824219 MB of memory in use. ENERGY: 40040 350.4255 1088.4760 1762.4856 55.5491 -261448.9492 30276.4045 73.3787 0.0000 14122.3620 -213719.8677 122.2584 -227842.2297 -213675.9277 122.3750 -75.8409 -35.9978 535916.2991 16.9574 17.0740 PRESSURE: 40080 -56.5998 85.2615 -86.9315 44.0426 -121.926 -179.162 -170.647 -172.779 163.463 GPRESSURE: 40080 -8.54967 108.142 -57.0598 27.2286 -85.4552 -176.436 -247.658 -128.756 185.961 PRESSAVG: 40080 45.973 24.2655 -6.06995 -32.0372 1.05931 -92.4877 -50.7382 -77.2593 13.7714 GPRESSAVG: 40080 45.5584 24.6505 3.01126 -32.921 3.7177 -96.8517 -61.1759 -74.4262 10.7341 TIMING: 40080 CPU: 104.596, 0.0025601/step Wall: 104.596, 0.0025601/step, 8.53366e-05 hours remaining, 201.824219 MB of memory in use. ENERGY: 40080 340.9485 1091.5998 1771.2421 51.6562 -261575.9017 30314.9775 78.5872 0.0000 14238.1638 -213688.7266 123.2609 -227926.8904 -213643.1982 122.6203 -5.0212 30.6519 535880.3189 20.2679 20.0034 PRESSURE: 40120 -10.1858 58.3975 -19.6283 77.7668 112.905 14.8933 -93.0151 2.40302 -131.395 GPRESSURE: 40120 14.8284 56.2227 -21.744 43.8699 121.123 3.57326 -52.4509 -31.0525 -52.0466 PRESSAVG: 40120 80.4781 59.4658 10.7684 52.2209 -7.57239 -77.2884 -71.7062 -81.0102 -51.9891 GPRESSAVG: 40120 80.2677 64.016 1.97112 48.6586 -8.7204 -78.1869 -72.7257 -76.5708 -50.9293 TIMING: 40120 CPU: 104.697, 0.00254545/step Wall: 104.697, 0.00254545/step, 5.65655e-05 hours remaining, 201.812500 MB of memory in use. ENERGY: 40120 361.6006 1090.6443 1774.6976 54.6980 -261550.1608 30348.8151 81.0420 0.0000 14159.6393 -213679.0238 122.5811 -227838.6631 -213632.0156 122.6746 -9.5584 27.9681 535684.2401 6.9722 6.8727 PRESSURE: 40160 -76.4188 -127.7 6.29888 -49.537 -19.9789 -145.717 -84.5478 -155.776 -122.922 GPRESSURE: 40160 -46.2702 -186.318 -27.0769 -34.0276 22.3759 -111.615 -94.4587 -203.735 -72.8579 PRESSAVG: 40160 21.375 -25.8706 -23.6796 30.3548 71.599 -14.1 -98.3514 -26.4232 -13.6192 GPRESSAVG: 40160 21.4895 -29.2535 -24.7462 32.4577 73.4283 -14.6546 -94.0316 -26.0337 -14.9401 TIMING: 40160 CPU: 104.799, 0.00253857/step Wall: 104.799, 0.00253857/step, 2.82064e-05 hours remaining, 201.812500 MB of memory in use. ENERGY: 40160 365.0628 1118.9756 1772.0997 49.7241 -261586.8758 30413.8577 85.1624 0.0000 14110.2642 -213671.7294 122.1536 -227781.9936 -213632.0046 122.3676 -73.1065 -32.2507 535661.8551 26.4516 26.6592 PRESSURE: 40200 45.0539 46.3254 -94.8379 144.044 -37.2014 -37.2296 -168.319 -49.503 32.3752 GPRESSURE: 40200 81.9515 -0.163564 -64.7096 131.102 -2.0479 -83.0226 -175.682 -28.5527 74.0613 PRESSAVG: 40200 9.13163 -110.68 -104.917 -20.0144 68.17 -125.155 -189.973 -141.454 -51.0164 GPRESSAVG: 40200 9.28729 -112.991 -106.597 -21.1253 66.655 -121.762 -189.764 -143.814 -49.7665 TIMING: 40200 CPU: 104.901, 0.00255471/step Wall: 104.901, 0.00255471/step, 0 hours remaining, 201.812500 MB of memory in use. ENERGY: 40200 344.9453 1098.9479 1756.1100 56.3603 -261645.9922 30409.0558 82.5819 0.0000 14221.7843 -213676.2068 123.1191 -227897.9911 -213636.1814 122.7270 13.4092 51.3216 535841.5877 8.7617 8.7253 TCL: Setting parameter langevintemp to 126 TCL: Setting parameter langevinpistontemp to 126 TCL: Running for 600 steps PRESSURE: 40200 43.6421 45.5172 -93.0286 143.236 -38.2926 -36.0445 -166.51 -48.3176 35.3185 GPRESSURE: 40200 81.342 0.0083158 -64.8033 131.274 -2.36234 -82.9887 -175.776 -28.5184 74.1919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 40200 344.9453 1098.9479 1756.1100 56.3603 -261645.9920 30409.0557 82.5819 0.0000 14221.3549 -213676.6361 123.1154 -227897.9910 -213632.6751 123.1154 13.5560 51.0572 535841.5877 13.5560 51.0572 LDB: ============= START OF LOAD BALANCING ============== 108.55 LDB: ============== END OF LOAD BALANCING =============== 108.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.552 PRESSURE: 40240 132.854 -63.4516 -102.454 23.6845 -78.3322 -166.075 -140.614 -151.122 -78.7538 GPRESSURE: 40240 196.612 -37.0493 -33.8481 49.4791 -26.1723 -140.125 -192.259 -165.826 -77.13 PRESSAVG: 40240 37.033 5.81725 -87.2585 107.979 -29.3559 -43.5826 -141.724 -37.2305 -56.026 GPRESSAVG: 40240 33.196 13.5608 -84.7008 109.344 -25.9904 -49.5882 -142.385 -36.5848 -55.6293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40240 CPU: 105.011, 0.00261424/step Wall: 105.011, 0.00261424/step, 0.00040666 hours remaining, 200.660156 MB of memory in use. ENERGY: 40240 354.4129 1101.3568 1763.1619 57.4456 -261483.6513 30297.4949 78.8602 0.0000 14180.3208 -213650.5982 122.7601 -227830.9191 -213606.1488 122.8302 -8.0773 31.1031 535760.3715 -16.1163 -16.1412 PRESSURE: 40280 -6.78513 12.724 43.3069 57.2604 -265.26 -74.3145 -14.5507 -79.2871 -121.7 GPRESSURE: 40280 27.7411 40.0731 70.7782 51.085 -244.171 -137.934 -35.6358 -73.334 -64.8548 PRESSAVG: 40280 72.5056 27.7239 -13.4415 96.9193 -29.7442 -106.534 -55.9619 -100.048 -45.0317 GPRESSAVG: 40280 77.6467 22.0593 -19.0702 101.238 -32.5584 -104.545 -56.6553 -96.012 -47.4268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40280 CPU: 105.113, 0.00254702/step Wall: 105.113, 0.00254702/step, 0.000367903 hours remaining, 200.660156 MB of memory in use. ENERGY: 40280 333.1902 1107.3652 1762.0659 52.2086 -261288.5355 30108.6695 69.5369 0.0000 14228.3175 -213627.1817 123.1756 -227855.4991 -213583.5180 122.9619 -131.2481 -93.7614 536052.4183 -0.7568 -0.7795 PRESSURE: 40320 -199.465 121.445 54.0533 146.052 -72.3783 -36.482 25.4872 -65.0589 -123.349 GPRESSURE: 40320 -109.733 117.62 105.176 156.277 -48.0343 -24.6667 -11.5544 -28.8225 -122.055 PRESSAVG: 40320 114.371 60.2413 45.0769 90.4084 -40.6777 -31.9996 3.7714 -52.4188 -66.8017 GPRESSAVG: 40320 110.018 61.3961 56.2115 90.7494 -38.0308 -26.5226 1.53934 -57.4676 -64.6787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40320 CPU: 105.215, 0.00253777/step Wall: 105.215, 0.00253777/step, 0.000338369 hours remaining, 200.917969 MB of memory in use. ENERGY: 40320 369.3761 1090.2937 1768.6430 57.7198 -261222.2614 30158.2504 75.2280 0.0000 14158.5421 -213544.2082 122.5716 -227702.7503 -213500.5003 122.9767 -131.7309 -93.2741 535752.8635 2.2971 2.4361 LDB: ============= START OF LOAD BALANCING ============== 108.807 LDB: Largest compute 5788 load 0.018393 is 15.6% of average load 0.118212 LDB: Average compute 0.001352 is 1.1% of average load 0.118212 LDB: TIME 108.811 LOAD: AVG 0.118212 MAX 0.16425 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.918 MB LDB: TIME 108.811 LOAD: AVG 0.118212 MAX 0.16425 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.922 MB LDB: TIME 108.811 LOAD: AVG 0.118212 MAX 0.16425 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.922 MB LDB: ============== END OF LOAD BALANCING =============== 108.813 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.818 PRESSURE: 40360 74.5093 -2.31645 24.4317 -24.6405 -102.627 9.90282 69.8908 -28.7472 -69.2779 GPRESSURE: 40360 91.2179 -33.8597 16.8438 -41.422 -65.3669 3.04196 51.7151 -15.2025 -14.0055 PRESSAVG: 40360 36.2934 18.6759 31.6585 13.8593 44.998 -88.6474 42.8138 -122.556 -23.7694 GPRESSAVG: 40360 37.7212 19.8337 23.178 1.73225 44.554 -89.0858 44.11 -122.595 -24.5016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40360 CPU: 105.328, 0.00282672/step Wall: 105.328, 0.00282672/step, 0.000345488 hours remaining, 201.750000 MB of memory in use. ENERGY: 40360 354.9462 1071.3052 1770.4628 54.3211 -261333.0749 30288.4081 78.0262 0.0000 14202.7616 -213512.8438 122.9544 -227715.6054 -213467.2868 123.1019 -32.4652 3.9485 535378.2305 19.1740 19.2579 PRESSURE: 40400 -66.519 32.3749 4.96534 -42.4754 -176.524 -39.4034 107.242 -86.9436 -66.759 GPRESSURE: 40400 -33.3447 109.808 22.4522 -9.96882 -122.332 -13.8909 91.5318 -48.5969 -44.8575 PRESSAVG: 40400 91.6584 16.9463 42.9828 -20.6632 -81.1725 -73.208 130.469 -115.525 -2.92259 GPRESSAVG: 40400 92.8853 19.2908 40.7859 -15.2671 -80.2032 -72.6867 138.251 -110.688 -5.38726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40400 CPU: 105.43, 0.00254901/step Wall: 105.43, 0.00254901/step, 0.000283223 hours remaining, 201.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40400 357.9406 1078.2458 1759.7641 50.6705 -261278.6966 30114.1701 80.8882 0.0000 14318.7629 -213518.2545 123.9586 -227837.0174 -213469.4854 123.4298 -103.2675 -66.8447 535948.6750 2.5211 2.4316 PRESSURE: 40440 151.411 77.7506 -65.3042 -76.6936 154.92 -69.0616 0.783439 -103.296 85.7293 GPRESSURE: 40440 149.378 67.3938 -58.8707 -59.4695 186.958 -113.847 -11.6028 -92.4318 171.544 PRESSAVG: 40440 0.381901 34.195 7.56766 -89.3192 50.0281 -54.0744 96.2833 -105.094 -49.326 GPRESSAVG: 40440 -5.45877 29.741 11.511 -91.8153 51.3701 -55.8091 84.0382 -104.524 -44.7086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40440 CPU: 105.531, 0.00253987/step Wall: 105.531, 0.00253987/step, 0.000253987 hours remaining, 202.019531 MB of memory in use. ENERGY: 40440 341.9109 1104.7732 1755.8608 54.1402 -261513.4135 30399.4361 79.8883 0.0000 14327.5232 -213449.8808 124.0345 -227777.4040 -213401.8960 123.4898 130.6867 169.2937 535664.2184 0.3613 0.4009 PRESSURE: 40480 -160.937 -32.2039 -63.188 -118.971 -33.2168 6.21164 -51.5168 16.3982 -125.298 GPRESSURE: 40480 -113.667 45.749 -37.1345 -72.2948 -2.17055 24.3817 -19.5913 40.6216 -92.3724 PRESSAVG: 40480 -19.8813 28.674 -62.2224 -99.2075 -19.7527 -20.6462 -29.4856 -23.0069 62.5628 GPRESSAVG: 40480 -18.7868 38.775 -61.6894 -99.484 -21.9498 -22.2758 -18.1896 -28.543 63.1533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40480 CPU: 105.633, 0.0025514/step Wall: 105.633, 0.0025514/step, 0.000226791 hours remaining, 202.019531 MB of memory in use. ENERGY: 40480 333.1594 1100.5386 1759.9752 54.4762 -261203.2595 30127.4321 80.7015 0.0000 14300.8779 -213446.0986 123.8038 -227746.9765 -213404.0475 123.7792 -106.4840 -69.4032 536279.4511 7.6429 7.4723 PRESSURE: 40520 -212.744 19.8697 -25.2401 43.9126 -229.697 -77.2378 -94.2438 -79.6867 -55.0193 GPRESSURE: 40520 -176.977 -78.4589 -101.254 74.1116 -193.91 -26.0308 -95.6907 -107.803 -19.9802 PRESSAVG: 40520 -93.1004 17.3606 18.7042 -12.7492 90.9676 -90.3969 -4.9755 -86.4498 48.4096 GPRESSAVG: 40520 -87.2676 -0.668007 21.6941 -3.16387 90.211 -89.1351 -15.2669 -80.3403 42.6843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40520 CPU: 105.735, 0.00254587/step Wall: 105.735, 0.00254587/step, 0.000198012 hours remaining, 202.019531 MB of memory in use. ENERGY: 40520 374.0832 1101.9812 1750.4981 55.1642 -261139.5464 30149.7372 82.6546 0.0000 14197.7361 -213427.6918 122.9109 -227625.4278 -213383.8344 123.8327 -165.8202 -130.2891 536098.2644 15.4256 15.2092 PRESSURE: 40560 240.073 -65.6005 -95.6753 -29.3347 81.7883 -7.49913 -216.672 -42.461 73.7338 GPRESSURE: 40560 282.572 -8.4042 -46.9663 -23.5826 128.728 60.2415 -247.308 -67.2661 101.231 PRESSAVG: 40560 -23.4016 1.81888 -61.8396 40.0786 -27.5002 -49.6212 -162.606 -65.2052 49.408 GPRESSAVG: 40560 -24.0554 7.23414 -60.887 36.104 -28.4118 -45.3832 -164.741 -66.0821 51.2316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40560 CPU: 105.837, 0.00254976/step Wall: 105.837, 0.00254976/step, 0.000169984 hours remaining, 202.019531 MB of memory in use. ENERGY: 40560 351.1167 1096.5044 1763.2105 55.5297 -261401.7693 30376.5328 79.5140 0.0000 14281.0582 -213398.3030 123.6322 -227679.3612 -213353.5065 123.7306 131.8650 170.8435 535386.8660 -0.4979 -0.4118 PRESSURE: 40600 127.948 55.5328 -3.2111 71.4957 -94.9472 -44.2786 -84.4518 -89.3782 -33.1677 GPRESSURE: 40600 97.4347 37.8652 -2.79457 51.8387 -16.2039 -47.9492 -106.391 -112.584 30.8656 PRESSAVG: 40600 -0.150552 72.1155 -31.588 105.302 20.2287 -59.0929 -138.302 -104.469 -6.44889 GPRESSAVG: 40600 -3.56729 77.1776 -30.7224 104.234 21.2878 -57.5862 -134.381 -110.22 -3.86415 TIMING: 40600 CPU: 105.939, 0.00254713/step Wall: 105.939, 0.00254713/step, 0.000141507 hours remaining, 202.019531 MB of memory in use. ENERGY: 40600 343.1006 1093.7164 1758.0377 47.8387 -261257.7293 30221.7709 75.7054 0.0000 14360.2305 -213357.3291 124.3176 -227717.5596 -213315.7436 124.0151 -0.0557 37.3654 535603.0269 4.5431 4.6188 PRESSURE: 40640 -79.4872 26.1437 -70.4833 -15.0872 155.52 -9.60174 -98.5288 -22.3466 -17.4573 GPRESSURE: 40640 -60.2728 92.2985 -50.2453 -13.894 191.605 -53.6977 -85.0964 23.28 31.2456 PRESSAVG: 40640 63.4514 31.9073 -71.3978 11.5617 -52.901 -89.189 -127.962 -118.871 -25.55 GPRESSAVG: 40640 65.6333 30.2482 -70.2264 7.75501 -52.7514 -89.4999 -129.055 -120.715 -28.3732 TIMING: 40640 CPU: 106.041, 0.00253725/step Wall: 106.041, 0.00253725/step, 0.000112767 hours remaining, 202.019531 MB of memory in use. ENERGY: 40640 343.9693 1104.2102 1763.1469 51.0993 -261298.8094 30270.2199 72.5969 0.0000 14274.3684 -213419.1985 123.5743 -227693.5668 -213372.8394 123.7563 19.5252 54.1927 535812.7869 -4.9999 -5.1638 PRESSURE: 40680 63.5335 -95.0251 -48.9276 -149.059 42.9343 -113.999 -53.1568 -77.0896 -49.2181 GPRESSURE: 40680 81.1981 -58.4343 -112.85 -149.956 109.593 -154.54 -22.8335 -8.78715 -27.4529 PRESSAVG: 40680 -18.7755 4.11906 -16.397 -53.351 54.2208 -89.9316 -35.8647 -76.0239 -5.98531 GPRESSAVG: 40680 -20.129 10.2084 -21.8742 -55.0139 52.3079 -93.084 -33.9753 -71.7371 -2.85927 TIMING: 40680 CPU: 106.142, 0.00254039/step Wall: 106.142, 0.00254039/step, 8.46796e-05 hours remaining, 202.019531 MB of memory in use. ENERGY: 40680 337.9303 1086.3988 1776.8319 62.8092 -261322.5462 30322.3737 75.9082 0.0000 14251.7750 -213408.5191 123.3787 -227660.2941 -213364.4957 123.6130 19.0832 54.4459 535923.6322 9.8200 9.7732 PRESSURE: 40720 22.7355 36.118 26.6036 -13.77 96.1761 -110.558 57.2252 -94.5028 -35.6046 GPRESSURE: 40720 43.0716 51.5189 61.7796 -5.65585 123.22 -113.303 39.2088 -100.221 22.7065 PRESSAVG: 40720 16.0638 36.4132 3.43846 -7.6384 1.99598 -80.7928 20.0589 -48.0684 -13.3097 GPRESSAVG: 40720 18.789 29.3567 2.05386 -1.91059 3.5275 -85.188 23.4142 -43.1245 -17.9906 TIMING: 40720 CPU: 106.244, 0.00254003/step Wall: 106.244, 0.00254003/step, 5.64452e-05 hours remaining, 202.019531 MB of memory in use. ENERGY: 40720 350.0558 1087.0285 1753.0987 53.0708 -261347.3445 30305.3825 73.8394 0.0000 14323.2949 -213401.5738 123.9979 -227724.8688 -213358.2710 123.9666 27.7690 62.9994 535753.4093 1.5834 1.4420 PRESSURE: 40760 73.1336 -17.3578 -71.4923 -103.993 -23.5307 -8.34072 -9.56935 22.9058 -91.4092 GPRESSURE: 40760 145.39 -39.9658 -38.3584 -64.9218 -45.7994 -45.9481 -11.3288 89.9433 -30.6976 PRESSAVG: 40760 13.9542 -54.2712 62.2993 -127.449 10.5931 -112.599 104.145 -86.8294 -9.91469 GPRESSAVG: 40760 13.5735 -51.7099 58.4067 -126.072 8.21532 -110.767 104.488 -91.6738 -6.0718 TIMING: 40760 CPU: 106.346, 0.00254765/step Wall: 106.346, 0.00254765/step, 2.83073e-05 hours remaining, 202.019531 MB of memory in use. ENERGY: 40760 352.4887 1083.5961 1770.7155 54.8335 -261057.7163 30048.4814 78.0063 0.0000 14298.1892 -213371.4056 123.7805 -227669.5948 -213327.9340 123.7646 -13.9354 22.9642 535621.4321 4.8776 5.2390 PRESSURE: 40800 -238.651 -11.5724 -50.6183 -112.246 -140.891 5.99555 44.7718 48.7791 -128.499 GPRESSURE: 40800 -180.143 -28.0432 -45.7925 -133.945 -103.156 -16.0396 109.04 34.5545 -113.608 PRESSAVG: 40800 61.2636 -18.279 -64.2078 -112.199 29.205 -50.06 17.0866 -20.0563 -102.794 GPRESSAVG: 40800 59.7036 -19.8155 -56.2764 -109.418 29.3065 -49.9848 6.78019 -12.8501 -101.847 TIMING: 40800 CPU: 106.447, 0.00254192/step Wall: 106.447, 0.00254192/step, 0 hours remaining, 202.019531 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: 40800 345.7195 1090.3993 1761.2199 53.1587 -260870.2473 29874.7683 83.2654 0.0000 14280.6885 -213381.0277 123.6290 -227661.7162 -213337.8937 123.9643 -169.3472 -132.3024 536208.0591 -4.1085 -4.2788 TCL: Setting parameter langevintemp to 127 TCL: Setting parameter langevinpistontemp to 127 TCL: Running for 600 steps PRESSURE: 40800 -240.43 -10.4507 -51.5251 -111.124 -140.827 5.77685 43.8649 48.5607 -126.866 GPRESSURE: 40800 -180.341 -27.9092 -46.1206 -133.811 -102.939 -15.7955 108.712 34.7989 -114.021 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 345.7195 1090.3993 1761.2199 53.1587 -260870.2476 29874.7683 83.2654 0.0000 14280.2545 -213381.4620 123.6253 -227661.7164 -213337.4353 123.6253 -169.3742 -132.4336 536208.0591 -169.3742 -132.4336 PRESSURE: 40840 170.669 103.221 5.12344 3.9426 49.4466 -287.91 61.3241 -240.714 41.5649 GPRESSURE: 40840 202.743 94.0472 2.23323 25.5355 104.206 -267.683 60.5633 -273.639 74.6384 PRESSAVG: 40840 44.9372 -4.66925 -83.2233 -105.609 -11.2977 -106.587 -6.02356 -58.4791 -0.564331 GPRESSAVG: 40840 45.0253 -7.53217 -81.726 -102.211 -7.47961 -107.393 -0.790457 -60.0607 -3.47472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40840 CPU: 106.555, 0.00255885/step Wall: 106.555, 0.00255885/step, 0.000398043 hours remaining, 202.218750 MB of memory in use. ENERGY: 40840 358.4303 1100.6345 1763.3573 59.1125 -261350.0807 30269.3832 85.4416 0.0000 14347.1824 -213366.5390 124.2047 -227713.7214 -213321.3924 124.0777 87.2268 127.1958 535472.2300 11.0251 11.3570 PRESSURE: 40880 -141.841 40.6555 84.4554 -23.7444 -163.03 -95.9326 105.368 -12.2468 -95.2765 GPRESSURE: 40880 -91.9133 106.819 92.5994 -49.7146 -116.382 -51.2041 34.9718 -64.8592 -77.765 PRESSAVG: 40880 4.23228 49.0361 24.7394 -38.0488 47.4676 -124.737 54.7029 -59.347 -25.0295 GPRESSAVG: 40880 1.23134 57.832 16.5562 -46.3565 45.4736 -125.424 56.9996 -62.608 -20.8677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40880 CPU: 106.658, 0.00255956/step Wall: 106.658, 0.00255956/step, 0.000369714 hours remaining, 202.218750 MB of memory in use. ENERGY: 40880 345.9518 1081.7146 1749.6678 56.9242 -261099.7167 30117.3956 87.1347 0.0000 14328.6482 -213332.2797 124.0442 -227660.9279 -213289.3344 124.2091 -133.3824 -95.3534 536060.6509 8.8901 8.6124 PRESSURE: 40920 -180.347 78.6683 60.1923 24.2637 16.9198 -157.754 108.184 -104.64 -28.0402 GPRESSURE: 40920 -116.345 164.554 91.7795 46.5873 35.6438 -169.539 133.498 -52.2002 4.4805 PRESSAVG: 40920 -60.0957 21.5533 -1.32627 -37.0628 53.7858 -116.714 35.0004 -41.9499 -37.1735 GPRESSAVG: 40920 -59.0784 14.9841 5.11643 -34.7297 50.6215 -115.155 32.8557 -45.4828 -35.0318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40920 CPU: 106.76, 0.00254528/step Wall: 106.76, 0.00254528/step, 0.00033937 hours remaining, 202.218750 MB of memory in use. ENERGY: 40920 348.2475 1090.2335 1753.4644 55.4228 -261077.1352 30167.0897 77.3572 0.0000 14255.1297 -213330.1904 123.4078 -227585.3201 -213286.5995 124.0555 -63.8224 -25.4069 535878.0309 -14.4945 -14.4962 PRESSURE: 40960 -140.648 13.3987 94.7423 11.5519 -63.1474 11.6731 142.797 18.0931 -60.0954 GPRESSURE: 40960 -100.164 24.9199 99.7701 10.3254 -14.387 -31.9044 159.231 7.78237 -38.6836 PRESSAVG: 40960 -42.6947 105.53 42.5457 78.4367 36.5545 -60.4941 97.2422 -28.8253 -0.479836 GPRESSAVG: 40960 -43.0699 115.016 47.7451 71.1015 42.1036 -57.2574 96.5576 -27.3299 -5.28619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40960 CPU: 106.862, 0.00256108/step Wall: 106.862, 0.00256108/step, 0.000313021 hours remaining, 202.218750 MB of memory in use. ENERGY: 40960 350.3756 1105.7621 1772.2884 51.6093 -261120.8711 30103.7217 75.7863 0.0000 14372.4095 -213288.9181 124.4231 -227661.3276 -213244.1136 124.1101 -87.9635 -51.0781 535342.7392 -2.2067 -2.0842 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: 41000 -96.51 -119.859 -63.0526 -86.092 -35.548 -1.56848 32.5895 -44.3146 -165.573 GPRESSURE: 41000 -30.7259 -137.505 -102.418 -39.8558 -5.42161 -21.1262 86.7765 36.9187 -152.169 PRESSAVG: 41000 -41.1997 -67.2013 -14.8917 -58.4818 107.775 -52.06 51.5092 -73.6548 -9.86715 GPRESSAVG: 41000 -36.2857 -77.9491 -21.6386 -52.1377 104.48 -59.0936 57.7503 -67.6347 -10.6274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41000 CPU: 106.982, 0.00298628/step Wall: 106.982, 0.00298627/step, 0.000331808 hours remaining, 202.343750 MB of memory in use. ENERGY: 41000 360.5279 1059.5837 1766.3210 52.6958 -261168.7832 30185.9345 73.9116 0.0000 14405.9808 -213263.8279 124.7137 -227669.8087 -213219.4225 124.5704 -99.2105 -62.7723 535735.4095 18.9028 19.1891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 PRESSURE: 41040 112.832 42.7554 -26.6347 149.358 265.822 -0.260098 100.526 -45.1786 376.438 GPRESSURE: 41040 142.982 31.2326 -43.0069 196.663 316.87 47.0014 94.5981 -81.889 401.104 PRESSAVG: 41040 -9.98717 -2.58367 -82.9578 74.826 16.9241 16.5465 32.0012 -28.2546 13.9559 GPRESSAVG: 41040 -11.236 -2.64391 -86.905 77.9012 17.3332 20.5213 29.0828 -33.1475 13.94 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41040 CPU: 107.086, 0.00261317/step Wall: 107.086, 0.00261317/step, 0.000261317 hours remaining, 202.343750 MB of memory in use. ENERGY: 41040 347.7477 1086.0773 1758.0249 55.4942 -261571.7070 30575.7471 75.7033 0.0000 14435.0529 -213237.8597 124.9654 -227672.9126 -213194.6958 124.7771 251.6974 286.9853 535619.0318 6.9643 6.6791 PRESSURE: 41080 119.086 35.9642 -32.0609 140.937 82.5628 -65.8787 72.2257 -110.548 12.6557 GPRESSURE: 41080 148.507 7.68603 -25.4305 168.077 124.115 -61.9073 80.502 -129.215 51.179 PRESSAVG: 41080 -19.5317 -0.56475 -6.98355 115.624 76.6273 -17.9811 107.949 -62.0267 -39.6348 GPRESSAVG: 41080 -24.8455 -0.186703 -1.48623 114.751 82.4135 -20.5474 108.091 -63.7384 -39.5847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41080 CPU: 107.188, 0.00254749/step Wall: 107.188, 0.00254749/step, 0.000226444 hours remaining, 202.343750 MB of memory in use. ENERGY: 41080 340.1584 1105.5478 1754.7698 54.1122 -261350.0268 30404.2958 75.6174 0.0000 14393.0489 -213222.4765 124.6017 -227615.5253 -213175.8754 124.5144 71.4347 107.9336 535711.6663 5.8203 5.9944 PRESSURE: 41120 43.2631 -148.411 -15.6499 -92.0145 -156.526 -64.7141 36.3425 -67.3113 -96.1139 GPRESSURE: 41120 62.4493 -175.562 27.525 -79.2525 -136.414 -60.9934 35.0348 -98.7041 -33.5616 PRESSAVG: 41120 -10.0194 -36.0125 -24.4497 45.3562 22.3972 -96.2273 62.8316 -121.366 -27.2816 GPRESSAVG: 41120 -8.02851 -32.9884 -20.7606 41.744 19.8759 -95.2054 57.0475 -124.226 -27.153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41120 CPU: 107.29, 0.00255906/step Wall: 107.29, 0.00255906/step, 0.000199038 hours remaining, 202.343750 MB of memory in use. ENERGY: 41120 341.2621 1100.9757 1768.2205 54.4632 -261033.7613 30132.2988 79.1321 0.0000 14347.0917 -213210.3172 124.2039 -227557.4089 -213163.8687 124.3830 -69.7924 -35.8422 536143.4385 -4.9679 -5.1019 PRESSURE: 41160 -57.4006 -32.4871 96.747 -17.18 -247.517 -58.0781 78.3285 5.72148 -191.175 GPRESSURE: 41160 -52.5346 -75.1116 72.2801 -9.50292 -191.128 -28.8546 83.4102 -10.4699 -138.912 PRESSAVG: 41160 62.2442 -53.6628 -10.0831 -22.4639 -113.336 -55.9669 5.60389 -29.1968 5.94478 GPRESSAVG: 41160 58.2024 -57.653 -15.8368 -20.9862 -113.213 -48.6796 10.2392 -29.4613 11.1661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41160 CPU: 107.393, 0.00256031/step Wall: 107.393, 0.00256031/step, 0.000170687 hours remaining, 202.343750 MB of memory in use. ENERGY: 41160 348.7353 1080.6203 1754.5517 51.4433 -260772.4804 29860.8995 77.1954 0.0000 14429.9135 -213169.1214 124.9209 -227599.0349 -213125.6699 124.6353 -165.3643 -127.5249 536497.7045 -15.0491 -14.6148 PRESSURE: 41200 146.139 -13.9333 39.5168 -40.6676 1.16215 -86.6161 -26.1746 -37.7058 16.1056 GPRESSURE: 41200 188.557 12.212 80.5515 -31.022 58.9728 -71.414 -1.70209 -46.7782 33.0279 PRESSAVG: 41200 45.18 29.853 78.4871 28.1506 17.6722 -99.209 37.9868 -32.9444 -30.0743 GPRESSAVG: 41200 46.5925 32.692 80.6387 29.581 18.5666 -102.938 41.4951 -30.6419 -33.0138 TIMING: 41200 CPU: 107.494, 0.00254049/step Wall: 107.494, 0.00254049/step, 0.000141138 hours remaining, 202.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41200 349.2627 1107.1996 1763.8718 53.0798 -261172.7233 30199.1040 82.1288 0.0000 14456.8327 -213161.2439 125.1539 -227618.0766 -213116.3665 124.8521 54.4690 93.5192 536161.7740 10.9260 10.7151 PRESSURE: 41240 -31.9246 88.2998 -24.5743 34.3715 -64.6864 -38.9516 -123.098 -9.94321 -16.7135 GPRESSURE: 41240 28.8786 9.25624 -78.6152 65.6713 -39.8739 -67.9425 -142.128 -54.5293 14.0055 PRESSAVG: 41240 83.8417 15.3033 0.944198 -30.1353 -59.2934 -101.652 -84.7237 -60.8753 -84.175 GPRESSAVG: 41240 87.0134 16.4933 -1.92046 -35.3552 -59.4876 -105.875 -82.7227 -60.8682 -86.8318 TIMING: 41240 CPU: 107.596, 0.00254674/step Wall: 107.596, 0.00254674/step, 0.000113188 hours remaining, 202.343750 MB of memory in use. ENERGY: 41240 356.9978 1073.0075 1771.3165 56.7911 -261187.1115 30234.9436 75.5321 0.0000 14442.9439 -213175.5791 125.0337 -227618.5230 -213129.5651 125.0446 -37.7749 1.0034 536360.1640 -19.8756 -19.7687 PRESSURE: 41280 269.303 53.3671 4.65964 45.2434 -99.4654 -152.817 -44.9795 -164.917 -22.8718 GPRESSURE: 41280 297.261 25.1514 74.9074 84.2989 -80.6877 -144.155 -115.422 -144.986 30.1617 PRESSAVG: 41280 57.627 90.2042 26.3486 56.0792 -36.2154 -107.392 -48.0802 -99.2736 4.42376 GPRESSAVG: 41280 60.4695 82.8156 29.6321 60.7238 -41.8788 -108.119 -60.2148 -102.424 5.71652 TIMING: 41280 CPU: 107.699, 0.00255815/step Wall: 107.699, 0.00255815/step, 8.52717e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 41280 353.3089 1093.0984 1761.3482 49.4907 -260944.3401 30093.0693 77.2509 0.0000 14374.7869 -213141.9868 124.4436 -227516.7737 -213095.9224 124.8256 48.9886 82.2450 535878.8178 8.6118 8.1024 PRESSURE: 41320 44.9388 119.219 -25.9263 96.3993 70.801 -72.4956 -56.7116 -88.7153 -24.868 GPRESSURE: 41320 106.332 155.725 -5.33867 127.797 105.86 -74.4807 -118.979 -48.0247 -15.2818 PRESSAVG: 41320 -6.77165 104.932 -54.4931 97.3834 40.7233 -57.7211 -94.561 -76.314 -84.0977 GPRESSAVG: 41320 -8.33538 106.905 -58.5988 98.8685 40.4321 -55.6197 -82.5972 -71.8737 -82.1324 TIMING: 41320 CPU: 107.8, 0.00254272/step Wall: 107.8, 0.00254272/step, 5.65049e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 41320 363.4804 1095.9378 1767.6540 50.6832 -261218.8552 30275.8197 80.1760 0.0000 14452.8976 -213132.2065 125.1198 -227585.1040 -213086.0043 124.7024 30.2906 65.6368 535753.2584 -16.7154 -16.6786 PRESSURE: 41360 67.8632 180.513 16.7412 116.334 -6.53915 -50.1437 -4.30001 -49.3453 59.98 GPRESSURE: 41360 82.5238 151.717 -2.13619 106.264 53.9228 48.6023 -7.52216 -48.5179 92.7657 PRESSAVG: 41360 15.4889 81.8196 -0.0808 26.4419 -60.5086 -61.6675 -23.1389 -62.9685 37.7076 GPRESSAVG: 41360 17.9016 80.6176 -0.745471 26.6953 -60.378 -62.2078 -26.4162 -63.298 36.0386 TIMING: 41360 CPU: 107.903, 0.00256573/step Wall: 107.903, 0.00256573/step, 2.85082e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 41360 341.6255 1103.2633 1766.9845 53.7764 -261134.7184 30301.8536 88.0271 0.0000 14311.0515 -213168.1366 123.8919 -227479.1881 -213123.2312 125.0393 40.4347 76.4041 536013.0062 -2.4374 -2.1459 PRESSURE: 41400 -0.720156 -3.82104 -128.109 -6.52498 -78.8655 7.40373 -146.088 46.4758 -185.551 GPRESSURE: 41400 26.5827 -28.1607 -171.769 -3.15683 -40.5328 69.8141 -109.126 -29.6377 -133.687 PRESSAVG: 41400 32.4437 39.4449 -41.8574 6.97045 18.7817 -47.7335 -64.9539 -28.9181 -76.3171 GPRESSAVG: 41400 34.6502 34.9035 -44.3891 6.58286 17.5644 -47.1919 -64.9716 -29.2519 -77.5571 TIMING: 41400 CPU: 108.005, 0.00254513/step Wall: 108.005, 0.00254513/step, 0 hours remaining, 202.343750 MB of memory in use. ENERGY: 41400 386.2679 1095.2740 1770.1552 55.8546 -261295.3732 30258.6569 80.0494 0.0000 14492.4619 -213156.6534 125.4624 -227649.1153 -213110.0744 124.7096 -88.3789 -49.2125 535963.6710 -8.3639 -8.4475 TCL: Setting parameter langevintemp to 128 TCL: Setting parameter langevinpistontemp to 128 TCL: Running for 600 steps PRESSURE: 41400 1.14186 -4.33712 -128.881 -7.0408 -75.88 5.51676 -146.859 44.5887 -182.333 GPRESSURE: 41400 26.8949 -27.8977 -172.053 -2.89361 -40.6634 69.7472 -109.41 -29.7048 -133.609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 41400 386.2679 1095.2740 1770.1552 55.8546 -261295.3728 30258.6570 80.0494 0.0000 14492.0260 -213157.0888 125.4586 -227649.1148 -213112.4572 125.4586 -85.6904 -49.1257 535963.6710 -85.6904 -49.1257 PRESSURE: 41440 -98.575 62.3 69.5946 86.6802 106.786 -110.104 103.578 -79.0485 79.7248 GPRESSURE: 41440 -85.3249 88.1376 84.9243 147.319 150.806 -127.954 147.269 -75.5084 124.506 PRESSAVG: 41440 81.381 -3.60817 28.3346 15.3945 -65.1465 -83.9965 40.4812 -47.621 60.1361 GPRESSAVG: 41440 74.7727 6.6264 32.5772 15.8097 -63.7048 -86.2982 42.719 -44.7918 64.4304 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41440 CPU: 108.113, 0.00256715/step Wall: 108.113, 0.00256715/step, 0.000399334 hours remaining, 202.343750 MB of memory in use. ENERGY: 41440 357.2380 1121.2717 1747.6393 55.8672 -261245.3701 30290.5953 75.6630 0.0000 14468.2373 -213128.8583 125.2526 -227597.0956 -213086.7011 125.0760 29.3118 63.3289 535715.1500 25.4569 25.1661 PRESSURE: 41480 -28.802 28.185 28.0279 21.3577 -125.798 -29.5364 62.8529 -53.0554 -90.6864 GPRESSURE: 41480 7.10306 19.3909 -32.8941 19.3355 -105.299 -81.1747 101.572 -43.0184 -39.5473 PRESSAVG: 41480 -19.5506 48.7538 40.1958 61.9063 59.8596 -43.9296 75.7302 -34.8419 -70.8069 GPRESSAVG: 41480 -20.3358 47.7149 40.255 63.4364 66.1954 -47.0483 71.9929 -30.0512 -76.7265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41480 CPU: 108.215, 0.00254899/step Wall: 108.215, 0.00254899/step, 0.000368188 hours remaining, 202.343750 MB of memory in use. ENERGY: 41480 345.6311 1106.3849 1771.0103 50.1754 -260786.6107 29885.9050 77.8636 0.0000 14412.0264 -213137.6139 124.7660 -227549.6404 -213093.1166 124.8745 -81.7621 -45.9143 535909.2027 -10.1660 -10.2890 PRESSURE: 41520 -72.5172 -1.54778 -2.02117 -55.561 -145.769 -48.7839 32.2232 -78.9144 -149.688 GPRESSURE: 41520 10.5335 9.02818 -28.3857 -85.5918 -105.624 -72.463 19.2058 -43.5795 -165.238 PRESSAVG: 41520 43.603 -46.7455 15.2533 -79.9559 -9.88292 31.3955 43.1233 -0.0919719 -74.5737 GPRESSAVG: 41520 43.1438 -47.357 13.24 -83.1189 -12.724 37.046 44.3592 -2.40863 -71.2176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41520 CPU: 108.317, 0.00255224/step Wall: 108.317, 0.00255224/step, 0.000340298 hours remaining, 202.343750 MB of memory in use. ENERGY: 41520 367.9081 1085.9097 1757.9227 54.5059 -260841.4528 30001.9624 81.2824 0.0000 14373.9144 -213118.0470 124.4361 -227491.9615 -213073.7143 125.1817 -122.6583 -86.7764 536028.4514 -13.6179 -13.5992 PRESSURE: 41560 -92.8048 5.50674 20.9436 -59.9081 -114.532 -16.3072 48.643 -41.2981 -139.661 GPRESSURE: 41560 -74.6363 31.0903 34.2487 -66.6918 -73.1364 -33.4541 57.8634 -9.77624 -82.7282 PRESSAVG: 41560 2.69524 -24.0249 18.4347 -88.3593 36.5616 -95.7865 50.0916 -120.247 -16.664 GPRESSAVG: 41560 7.6301 -34.0041 22.7764 -81.6734 35.9921 -92.1707 47.4327 -123.1 -20.698 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41560 CPU: 108.419, 0.00254847/step Wall: 108.419, 0.00254847/step, 0.000311479 hours remaining, 202.343750 MB of memory in use. ENERGY: 41560 344.7791 1123.9278 1775.0523 54.4118 -260938.7850 29967.6927 82.5723 0.0000 14513.1585 -213077.1904 125.6415 -227590.3489 -213030.2734 124.9372 -115.6658 -76.8336 535621.5139 7.5310 7.6414 PRESSURE: 41600 84.5108 27.9709 -81.2245 77.8481 -10.6548 13.2192 -52.2111 -17.2008 73.6734 GPRESSURE: 41600 122.332 26.329 -48.5133 90.6872 40.9753 42.4393 -82.7129 -15.9617 105.843 PRESSAVG: 41600 115.049 -61.7755 -63.459 -72.638 -71.4008 19.5003 -33.2836 -9.6521 1.37443 GPRESSAVG: 41600 115.913 -55.5934 -64.9688 -73.6368 -72.541 12.6423 -32.4032 -9.45817 1.19763 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41600 CPU: 108.521, 0.00253594/step Wall: 108.521, 0.00253594/step, 0.000281771 hours remaining, 202.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41600 369.7529 1103.8203 1766.9606 51.8993 -261373.2096 30413.4497 82.4123 0.0000 14503.9602 -213080.9542 125.5619 -227584.9144 -213035.7701 125.1139 49.1765 89.7166 535277.5054 15.0077 14.8564 PRESSURE: 41640 76.6872 -78.6867 24.781 36.894 -0.737689 -159.307 34.9694 -162.844 -51.7538 GPRESSURE: 41640 103.074 -105.817 -15.2523 27.817 48.5713 -227.607 3.49087 -106.074 -10.7041 PRESSAVG: 41640 2.19843 -52.8314 -19.109 30.4882 -14.849 -77.0175 1.30408 -94.9271 -16.1311 GPRESSAVG: 41640 -1.60203 -47.6225 -23.638 20.6646 -12.4908 -72.3518 2.27315 -96.7137 -13.7204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41640 CPU: 108.623, 0.00255033/step Wall: 108.623, 0.00255033/step, 0.000255033 hours remaining, 202.343750 MB of memory in use. ENERGY: 41640 362.8783 1088.4785 1757.4137 58.4489 -261114.9962 30233.5154 77.9454 0.0000 14446.6483 -213089.6678 125.0657 -227536.3160 -213043.6443 125.3521 8.0653 46.9804 535859.7050 -9.5939 -9.2711 PRESSURE: 41680 157.876 -18.7592 -33.0069 122.096 -92.5308 43.8426 -62.5041 41.9736 57.6162 GPRESSURE: 41680 189.94 -17.3499 -64.4795 142.499 -39.2633 17.0726 -39.0205 66.3317 98.0275 PRESSAVG: 41680 101.913 -3.49917 -94.2058 131.498 -66.1176 -37.2864 -109.14 -37.8431 -41.1819 GPRESSAVG: 41680 101.537 -8.03813 -98.3658 133.501 -66.7954 -37.7418 -111.482 -37.6602 -40.443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41680 CPU: 108.724, 0.00254631/step Wall: 108.724, 0.00254631/step, 0.000226339 hours remaining, 202.343750 MB of memory in use. ENERGY: 41680 351.4507 1091.5788 1763.0634 58.2830 -261097.1438 30242.2461 77.3288 0.0000 14415.3840 -213097.8091 124.7951 -227513.1931 -213053.4253 125.3426 40.9872 82.9015 535736.8128 -1.7956 -1.9005 PRESSURE: 41720 123.241 43.3154 -34.0738 156.343 -49.0859 -151.44 -77.5442 -142.824 -174.251 GPRESSURE: 41720 172.525 25.0451 -27.8508 138.988 -34.6246 -199.415 -53.719 -141.71 -124.683 PRESSAVG: 41720 13.8669 25.2891 -37.7576 158.255 -7.74984 -95.9907 -72.8914 -90.8119 -20.7691 GPRESSAVG: 41720 17.396 25.8518 -32.0798 161.654 -7.71916 -99.81 -66.0999 -85.7188 -23.7722 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41720 CPU: 108.826, 0.00254009/step Wall: 108.826, 0.00254009/step, 0.000197562 hours remaining, 202.343750 MB of memory in use. ENERGY: 41720 347.6996 1075.3735 1760.6618 57.7231 -261040.2831 30139.3652 81.8498 0.0000 14505.3431 -213072.2670 125.5739 -227577.6101 -213025.2156 125.3908 -33.3653 4.4059 535594.5658 -4.8840 -4.6984 PRESSURE: 41760 -10.4487 53.3887 -30.9265 122.871 -109.906 -147.979 -69.257 -107.318 121.825 GPRESSURE: 41760 14.0457 137.873 -29.3647 74.9694 -86.3049 -182.685 -83.5192 -53.7145 191.193 PRESSAVG: 41760 -11.5876 4.92408 -54.8249 91.3083 -60.3345 -72.4901 -95.4423 -51.3787 73.308 GPRESSAVG: 41760 -12.6103 14.2119 -55.955 86.608 -61.2873 -70.5126 -101.867 -57.4502 75.155 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41760 CPU: 108.928, 0.00254981/step Wall: 108.928, 0.00254981/step, 0.000169987 hours remaining, 202.343750 MB of memory in use. ENERGY: 41760 362.1966 1091.9546 1763.8197 55.4364 -261019.0769 30135.3561 84.4491 0.0000 14486.2209 -213039.6435 125.4083 -227525.8644 -212993.7645 125.6344 0.4901 39.6447 535616.2258 0.4619 0.4191 PRESSURE: 41800 29.8463 93.7975 -36.0998 118.65 28.6571 145.43 -47.9241 174.181 19.2569 GPRESSURE: 41800 95.9603 120.234 -59.3131 146.092 44.1053 141.291 -17.4635 127.541 39.8961 PRESSAVG: 41800 -7.79298 70.4116 46.3692 116.854 -65.6728 -19.065 16.8419 22.8709 36.8529 GPRESSAVG: 41800 -10.573 67.434 48.386 120.487 -66.9978 -12.2976 19.4091 16.9799 41.3231 TIMING: 41800 CPU: 109.03, 0.00255787/step Wall: 109.03, 0.00255787/step, 0.000142104 hours remaining, 202.343750 MB of memory in use. ENERGY: 41800 347.7122 1079.9747 1780.5422 59.1645 -261021.8976 30104.3304 84.0955 0.0000 14568.0231 -212998.0551 126.1165 -227566.0781 -212948.8626 125.4530 25.9201 59.9873 535292.7433 -12.2043 -12.0826 PRESSURE: 41840 -19.4941 123.365 -25.415 102.471 -156.16 27.8878 -16.2782 1.43407 -51.5056 GPRESSURE: 41840 23.2948 128.817 -50.3915 104.453 -111.639 17.0806 -19.6949 69.4475 -30.7375 PRESSAVG: 41840 81.6524 63.0323 -22.2978 70.2971 -81.0453 -38.361 -22.3843 -38.2516 -7.37067 GPRESSAVG: 41840 85.4428 61.967 -23.3627 66.0185 -81.5609 -40.2999 -23.8432 -31.9935 -10.9412 TIMING: 41840 CPU: 109.132, 0.00253323/step Wall: 109.132, 0.00253323/step, 0.000112588 hours remaining, 202.343750 MB of memory in use. ENERGY: 41840 365.7927 1071.3714 1756.1702 51.5210 -260720.3386 29933.8787 75.9533 0.0000 14462.0970 -213003.5545 125.1995 -227465.6514 -212957.7598 125.7518 -75.7198 -39.6939 535660.6985 -2.2545 -2.3531 PRESSURE: 41880 0.85506 81.9248 71.9321 36.7992 -302.293 20.432 69.0778 -30.2694 -242.761 GPRESSURE: 41880 21.7512 154.567 95.3389 -14.2315 -263.571 13.3795 52.0528 -25.8125 -196.044 PRESSAVG: 41880 94.0373 67.6141 36.1491 25.273 -63.0838 -31.8716 42.0984 -70.9198 -4.58604 GPRESSAVG: 41880 91.2631 66.5564 33.6087 25.1786 -59.6472 -32.1469 42.7991 -72.0625 -5.06416 TIMING: 41880 CPU: 109.234, 0.00254992/step Wall: 109.234, 0.00254992/step, 8.49972e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 41880 366.6525 1093.9778 1782.1596 50.0770 -260881.3345 29947.1465 78.1525 0.0000 14568.6427 -212994.5259 126.1219 -227563.1686 -212948.6920 125.5488 -181.3996 -145.9547 535604.9167 8.7892 8.8506 PRESSURE: 41920 23.9856 65.2881 -27.2337 60.7365 -5.23321 -27.4972 14.5702 -68.1318 71.5342 GPRESSURE: 41920 72.6051 20.3186 -8.14111 83.6463 40.3483 -4.67815 19.1619 -88.2552 89.6801 PRESSAVG: 41920 81.5948 64.9877 -22.5447 46.6525 -103.82 -45.9998 -1.0309 -96.9733 16.5711 GPRESSAVG: 41920 82.4422 58.2495 -19.4233 49.051 -102.193 -46.5295 1.19379 -100.819 12.8597 TIMING: 41920 CPU: 109.335, 0.00254426/step Wall: 109.335, 0.00254426/step, 5.65392e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 41920 359.1761 1110.7797 1761.1947 53.7608 -261007.4464 30119.1293 77.7677 0.0000 14548.2016 -212977.4364 125.9449 -227525.6380 -212932.1201 125.9852 30.0955 67.5445 535174.0512 -1.8848 -2.2971 PRESSURE: 41960 52.5864 -133.79 -108.102 -135.558 -52.3779 -70.9948 -88.6133 -86.1071 29.6061 GPRESSURE: 41960 116.449 -147.737 -129.869 -95.2378 -40.8911 -95.7693 -98.8268 -60.5524 52.5872 PRESSAVG: 41960 -32.1132 4.20689 -10.7023 -2.0302 37.6978 -30.9112 23.3141 -58.9498 -5.72855 GPRESSAVG: 41960 -32.8103 8.63389 -6.26972 0.167095 39.3204 -36.6727 18.7784 -51.2956 -5.62703 TIMING: 41960 CPU: 109.438, 0.00255468/step Wall: 109.438, 0.00255468/step, 2.83853e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 41960 336.9068 1117.6378 1763.9481 51.8826 -260822.4716 30058.1182 78.8072 0.0000 14432.9715 -212982.1994 124.9473 -227415.1710 -212935.5232 125.6969 9.9382 42.7152 535106.2275 -0.0480 0.2943 PRESSURE: 42000 -26.0823 -127.851 32.9817 -127.37 -38.6223 -40.589 -11.3327 -27.3145 -18.8916 GPRESSURE: 42000 15.7557 -90.7614 -3.51955 -78.5138 9.26793 -21.3765 -3.72499 -8.39055 -4.61368 PRESSAVG: 42000 -36.3444 -79.6273 13.3939 -80.7754 -34.4406 -57.4399 -1.59984 -55.1733 56.6068 GPRESSAVG: 42000 -37.2557 -78.4778 8.55519 -78.8215 -34.5271 -57.205 -2.0546 -52.9892 56.9292 TIMING: 42000 CPU: 109.541, 0.00259077/step Wall: 109.541, 0.00259077/step, 0 hours remaining, 202.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 341.1886 1099.3778 1782.1066 49.2421 -261126.0435 30188.6380 77.8816 0.0000 14571.7616 -213015.8472 126.1489 -227587.6088 -212969.8970 125.5067 -27.8654 6.8033 535001.7805 -4.7261 -4.9512 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 -24.5085 -127.337 35.1742 -126.857 -39.6158 -41.1518 -9.14054 -27.8772 -22.43 GPRESSURE: 42000 15.1974 -91.0298 -3.64383 -78.7825 9.38509 -21.1285 -3.84954 -8.14235 -4.61999 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 341.1886 1099.3778 1782.1066 49.2421 -261126.0435 30188.6379 77.8816 0.0000 14571.3186 -213016.2903 126.1450 -227587.6089 -212969.1987 126.1450 -28.8514 6.6542 535001.7805 -28.8514 6.6542 PRESSURE: 42040 128.916 -80.7782 -62.2898 -61.7976 118.644 -57.7072 -83.8336 -58.5339 12.7489 GPRESSURE: 42040 172.283 -42.0301 -128.242 -63.5951 134.033 -70.5455 -42.9866 -64.2553 66.6899 PRESSAVG: 42040 -6.88664 -51.8616 -20.1791 -34.5775 -28.1728 -92.5319 -63.1573 -90.7252 -48.4252 GPRESSAVG: 42040 -5.04476 -49.2698 -14.1147 -34.0691 -30.3866 -84.4567 -59.1745 -100.491 -47.4501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42040 CPU: 109.718, 0.00255824/step Wall: 109.718, 0.00255824/step, 0.000397949 hours remaining, 202.343750 MB of memory in use. ENERGY: 42040 351.4411 1099.0262 1762.4350 51.5664 -261155.7646 30269.1963 79.6218 0.0000 14543.2076 -212999.2701 125.9017 -227542.4777 -212951.0871 125.9715 86.7696 124.3354 534966.6308 -27.8282 -27.6272 PRESSURE: 42080 60.4702 -65.5839 -157.089 -34.9268 -69.5545 -105.169 -195.594 -129.285 61.9083 GPRESSURE: 42080 88.5154 -41.4531 -223.692 -79.2443 -17.147 -159.337 -202.802 -121.776 104.917 PRESSAVG: 42080 59.7042 -31.9392 -99.2857 -11.0884 80.2921 -65.8403 -118.94 -68.7935 -20.4478 GPRESSAVG: 42080 58.9778 -34.1343 -102.977 -13.1543 82.3351 -71.2758 -121.912 -60.9982 -21.5451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42080 CPU: 109.819, 0.0025364/step Wall: 109.819, 0.0025364/step, 0.000366368 hours remaining, 202.343750 MB of memory in use. ENERGY: 42080 353.4266 1090.6757 1776.2476 58.5165 -260978.3391 30097.4772 75.9744 0.0000 14534.7934 -212991.2277 125.8288 -227526.0211 -212947.6122 126.1892 17.6080 58.7617 535163.7630 39.8495 39.9226 PRESSURE: 42120 -48.9063 -77.52 67.0986 -60.2324 143.325 -61.2062 21.032 -94.3793 -58.9703 GPRESSURE: 42120 2.8321 -28.446 51.5951 -73.3492 164.297 -53.3993 12.6052 -86.5167 -17.4644 PRESSAVG: 42120 -33.4964 -43.0477 -34.7332 -14.0126 44.2514 -80.3616 -90.2911 -111.388 -50.3258 GPRESSAVG: 42120 -35.0816 -45.6349 -34.2433 -13.8497 45.4938 -75.9017 -92.2805 -118.533 -49.2424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42120 CPU: 109.921, 0.00253669/step Wall: 109.921, 0.00253669/step, 0.000338225 hours remaining, 202.343750 MB of memory in use. ENERGY: 42120 380.2921 1107.3421 1758.6397 61.5839 -260958.0344 30130.6790 76.4291 0.0000 14494.2449 -212948.8234 125.4778 -227443.0684 -212900.4771 125.8586 11.8160 49.8884 535276.3779 -13.1903 -12.9434 PRESSURE: 42160 -64.5808 0.423482 40.1007 -5.84171 -59.0123 -84.4193 56.9985 -68.7288 -66.2755 GPRESSURE: 42160 -40.4785 50.3175 83.954 -3.51151 -34.8496 -61.6902 46.5114 -36.9581 2.45171 PRESSAVG: 42160 -24.7233 -22.5724 6.87105 -5.35041 4.66529 -48.5797 -3.75192 -63.5108 2.98465 GPRESSAVG: 42160 -21.2311 -16.0154 4.84246 -9.28758 0.797239 -55.8233 4.74429 -53.9981 3.43999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42160 CPU: 110.023, 0.00254351/step Wall: 110.023, 0.00254351/step, 0.000310873 hours remaining, 202.343750 MB of memory in use. ENERGY: 42160 354.8770 1100.2337 1775.4609 53.4351 -260917.9157 30011.7967 74.7981 0.0000 14638.1876 -212909.1265 126.7239 -227547.3141 -212862.6309 126.1282 -63.2895 -24.2921 535629.4714 -5.6911 -5.6646 PRESSURE: 42200 -86.9354 7.45216 30.5412 -32.9994 24.3767 -101.245 62.3875 -56.8396 -1.95984 GPRESSURE: 42200 -60.9887 31.047 75.8701 -54.8895 109 -133.149 40.0677 -42.1857 -2.5351 PRESSAVG: 42200 56.5403 -10.4962 -22.8871 -33.9981 23.846 -77.4572 1.12116 -49.3866 -13.2171 GPRESSAVG: 42200 55.1091 -16.7437 -23.7672 -28.3162 22.9056 -74.2351 1.40375 -50.4132 -10.8641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42200 CPU: 110.124, 0.00253093/step Wall: 110.124, 0.00253094/step, 0.000281215 hours remaining, 202.343750 MB of memory in use. ENERGY: 42200 346.4713 1097.3763 1771.2980 55.9883 -261061.6901 30187.3736 77.3648 0.0000 14669.9980 -212855.8196 126.9993 -227525.8176 -212810.3225 126.1751 -21.5062 15.1588 535436.7455 22.3897 22.3835 PRESSURE: 42240 34.0111 15.4815 -24.7921 -62.0968 93.5864 -95.7809 38.201 -17.6142 96.7447 GPRESSURE: 42240 57.4126 65.9421 -62.543 -8.26137 144.981 -90.8036 46.5923 -28.9457 115.795 PRESSAVG: 42240 -48.7833 42.1588 26.1105 -9.46086 -7.95321 -129.541 71.68 -63.456 13.9797 GPRESSAVG: 42240 -49.1936 48.4935 28.2776 -10.6497 -4.67167 -126.403 70.2524 -70.9203 11.7343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42240 CPU: 110.225, 0.00254132/step Wall: 110.225, 0.00254132/step, 0.000254132 hours remaining, 202.343750 MB of memory in use. ENERGY: 42240 366.2355 1122.8303 1775.1044 51.8604 -260995.1118 30195.3168 79.4368 0.0000 14570.5344 -212833.7933 126.1382 -227404.3277 -212788.6948 126.4199 74.7807 106.0627 535071.6111 -14.2523 -14.0437 PRESSURE: 42280 -58.7557 89.4319 27.0581 47.7201 -141.608 -132.377 85.3815 -54.0263 -233.957 GPRESSURE: 42280 0.770889 60.7002 -11.4047 57.9385 -115.346 -120.311 154.209 -36.8276 -205.319 PRESSAVG: 42280 48.6035 -27.0142 -53.9742 -88.981 13.1908 -121.61 15.2469 -34.5378 -5.16494 GPRESSAVG: 42280 48.1005 -26.8745 -55.8432 -92.0354 14.5643 -130.215 12.1928 -28.1337 -6.21703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42280 CPU: 110.327, 0.00253832/step Wall: 110.327, 0.00253832/step, 0.000225628 hours remaining, 202.343750 MB of memory in use. ENERGY: 42280 354.2660 1092.5550 1763.5920 53.8236 -260721.0312 29933.3869 82.4068 0.0000 14616.6986 -212824.3024 126.5379 -227441.0010 -212777.4568 126.2713 -144.7737 -106.6315 535427.6501 18.8765 18.8159 PRESSURE: 42320 -3.77118 2.12474 23.7552 -10.1789 -11.9653 -188.993 90.7338 -142.7 22.129 GPRESSURE: 42320 46.0666 16.5196 -16.4211 3.75979 35.5298 -161.886 135.477 -125.335 34.6499 PRESSAVG: 42320 30.4518 66.5088 13.569 40.5472 -14.3811 -49.6598 76.2406 7.58926 -27.0682 GPRESSAVG: 42320 35.8401 60.6157 13.465 45.0891 -14.272 -42.6786 76.8564 -1.53306 -32.9995 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42320 CPU: 110.429, 0.00255357/step Wall: 110.429, 0.00255357/step, 0.000198611 hours remaining, 202.343750 MB of memory in use. ENERGY: 42320 361.9383 1110.5462 1767.5537 47.6105 -260905.2653 30150.4596 86.4804 0.0000 14537.7785 -212842.8981 125.8547 -227380.6766 -212797.5732 126.3790 2.1308 38.7488 535480.8697 -3.6659 -3.8105 PRESSURE: 42360 -224.953 165.442 21.4763 143.492 -197.399 11.2916 19.5053 -1.95925 -93.1888 GPRESSURE: 42360 -176.358 164.724 77.1859 154.468 -160.816 -27.372 11.2138 38.281 -59.5859 PRESSAVG: 42360 -61.5962 57.7317 -17.6431 42.5354 -32.5722 -125.534 9.65389 -111.264 97.9405 GPRESSAVG: 42360 -66.9708 57.4804 -17.38 40.2883 -30.1307 -129.027 11.3716 -100.015 101.586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42360 CPU: 110.531, 0.00254716/step Wall: 110.531, 0.00254716/step, 0.000169811 hours remaining, 202.343750 MB of memory in use. ENERGY: 42360 353.9260 1121.4933 1766.5517 51.6522 -260691.3070 29965.3874 84.2268 0.0000 14527.3781 -212820.6914 125.7646 -227348.0695 -212775.3195 126.4161 -171.8469 -132.2533 535895.6090 1.2574 1.4947 PRESSURE: 42400 70.3477 -80.3782 60.4635 -66.3195 -40.4129 -72.4358 -0.283603 -108.559 -20.9851 GPRESSURE: 42400 84.6856 -73.4558 7.26939 -84.8391 -34.969 -29.8895 38.6509 -113.015 70.0267 PRESSAVG: 42400 -27.8709 -11.2462 -55.9736 -10.7868 62.0022 -18.3977 -90.6202 -44.7983 -17.477 GPRESSAVG: 42400 -25.1171 -6.90899 -45.7626 -11.5229 58.0681 -11.527 -96.0724 -55.6266 -15.7112 TIMING: 42400 CPU: 110.633, 0.00255486/step Wall: 110.633, 0.00255486/step, 0.000141937 hours remaining, 202.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42400 347.0415 1112.2258 1781.4759 50.5304 -260989.1153 30184.4367 85.8263 0.0000 14580.1926 -212847.3862 126.2218 -227427.5788 -212802.5120 126.5689 2.9832 39.9144 535747.0700 5.5515 5.7466 PRESSURE: 42440 234.646 -48.8328 -5.72771 -87.3136 -67.7889 -29.3616 -40.9034 -74.3991 142.194 GPRESSURE: 42440 241.749 -0.33732 -27.1623 -56.0455 2.1677 -20.6949 -19.1734 -68.365 178.809 PRESSAVG: 42440 39.9346 -9.81397 15.2858 -24.2478 -104.72 -70.226 -40.0748 -115.108 40.9302 GPRESSAVG: 42440 40.7605 -11.8533 5.12259 -24.5182 -103.038 -73.0443 -33.1946 -105.402 39.0496 TIMING: 42440 CPU: 110.736, 0.00255764/step Wall: 110.736, 0.00255764/step, 0.000113673 hours remaining, 202.343750 MB of memory in use. ENERGY: 42440 347.9423 1131.5230 1768.1225 55.2729 -260965.4880 30226.9568 82.0798 0.0000 14517.5314 -212836.0593 125.6794 -227353.5907 -212789.2935 126.3254 103.0171 140.9087 535749.0282 -7.9518 -7.7425 PRESSURE: 42480 -27.4194 -93.7452 138.637 -147.006 -42.6063 44.3346 116.741 -21.5073 25.9644 GPRESSURE: 42480 9.53232 -47.9145 104.344 -179.325 -5.55446 82.6014 120.879 -12.2463 67.8576 PRESSAVG: 42480 32.2591 -0.714906 -23.0889 -57.0665 -25.5968 -37.3478 -49.9981 -91.9433 44.6231 GPRESSAVG: 42480 31.6987 -3.44493 -18.8115 -54.8896 -26.5108 -37.6793 -54.6849 -86.3107 46.6939 TIMING: 42480 CPU: 110.837, 0.00254951/step Wall: 110.837, 0.00254952/step, 8.49838e-05 hours remaining, 202.328125 MB of memory in use. ENERGY: 42480 364.7291 1092.8956 1778.3762 58.3691 -261008.1761 30121.7349 78.2028 0.0000 14706.3559 -212807.5125 127.3141 -227513.8684 -212762.1420 126.5894 -14.6871 23.9451 535649.0941 17.0951 17.2939 PRESSURE: 42520 -103.12 -54.9308 -115.16 -51.6866 -156.996 -12.3266 -113.471 -38.9624 -73.9183 GPRESSURE: 42520 -44.7202 -22.9546 -86.1819 -142.638 -120.108 -46.6155 -102.76 -51.8913 -46.2799 PRESSAVG: 42520 64.0932 -14.5339 -46.3787 -27.0396 -70.4068 5.61757 -53.9716 -45.235 -30.2875 GPRESSAVG: 42520 60.9168 -8.39537 -55.4253 -31.9797 -73.1187 0.935194 -46.5284 -49.742 -23.7145 TIMING: 42520 CPU: 110.94, 0.00255445/step Wall: 110.94, 0.00255445/step, 5.67656e-05 hours remaining, 202.328125 MB of memory in use. ENERGY: 42520 379.5759 1076.9017 1767.1964 52.5279 -260769.4986 30001.2863 81.3313 0.0000 14576.0036 -212834.6755 126.1856 -227410.6791 -212790.3664 126.6830 -111.3448 -70.3694 535577.7590 -12.2004 -11.9721 PRESSURE: 42560 100.706 3.98505 99.1878 -30.4355 -89.6994 -175.214 119.744 -164.638 114.01 GPRESSURE: 42560 126.912 -47.1517 101.827 -42.389 -17.9867 -163.425 42.3375 -149.491 121.012 PRESSAVG: 42560 -61.1664 -34.7496 -71.3935 -54.3318 46.953 -104.863 -49.8 -114.646 32.7926 GPRESSAVG: 42560 -55.2019 -37.3013 -65.2585 -53.871 47.3103 -103.614 -58.4518 -118.29 26.4147 TIMING: 42560 CPU: 111.041, 0.0025423/step Wall: 111.041, 0.0025423/step, 2.82478e-05 hours remaining, 202.328125 MB of memory in use. ENERGY: 42560 345.3207 1109.9835 1768.1650 57.4039 -260997.2458 30135.9989 82.6654 0.0000 14661.8966 -212835.8120 126.9292 -227497.7086 -212788.6293 126.5491 41.6725 76.6456 535265.9240 6.1931 6.1744 PRESSURE: 42600 -282.958 -61.4605 -27.6715 -91.9393 -134.082 -212.905 -19.9327 -190.952 -305.224 GPRESSURE: 42600 -272.623 -90.464 30.3885 -60.9931 -58.954 -161.931 -35.3831 -155.267 -278.996 PRESSAVG: 42600 35.3335 -47.7869 -1.98603 -88.744 30.2191 -157.907 6.13455 -133.824 -43.9031 GPRESSAVG: 42600 32.3628 -49.6357 -1.23767 -81.3647 33.5115 -153.192 14.1518 -132.653 -44.1404 TIMING: 42600 CPU: 111.142, 0.00252804/step Wall: 111.142, 0.00252804/step, 0 hours remaining, 202.328125 MB of memory in use. ENERGY: 42600 360.7118 1104.8842 1772.3581 48.7155 -260562.3460 29757.6707 85.2965 0.0000 14607.0725 -212825.6368 126.4545 -227432.7093 -212777.4690 126.5012 -240.7544 -203.5245 535959.5024 7.2165 7.2446 TCL: Setting parameter langevintemp to 130 TCL: Setting parameter langevinpistontemp to 130 TCL: Running for 600 steps PRESSURE: 42600 -284.367 -64.6118 -27.3574 -95.0908 -134.31 -213.031 -19.6189 -191.077 -305.317 GPRESSURE: 42600 -272.403 -90.4052 30.2302 -60.9344 -58.713 -162.2 -35.5417 -155.535 -278.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 42600 360.7118 1104.8842 1772.3581 48.7155 -260562.3466 29757.6706 85.2965 0.0000 14606.6392 -212826.0708 126.4508 -227432.7099 -212779.8169 126.4508 -241.3313 -203.3541 535959.5024 -241.3313 -203.3541 PRESSURE: 42640 -121.543 -5.93029 15.6631 -12.5848 37.6051 -109.148 24.2977 -99.9203 -156.058 GPRESSURE: 42640 -80.988 -52.5255 11.451 4.02377 97.5779 -111.752 56.0823 -66.9417 -142.577 PRESSAVG: 42640 -14.8322 25.3579 -40.1144 10.9717 89.7038 -53.8479 -32.7389 -39.5893 -85.1079 GPRESSAVG: 42640 -17.251 21.4326 -45.1768 11.7137 89.3829 -53.7501 -36.982 -42.9726 -82.6833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42640 CPU: 111.25, 0.00254327/step Wall: 111.25, 0.00254327/step, 0.00039562 hours remaining, 202.328125 MB of memory in use. ENERGY: 42640 351.2635 1090.5713 1758.0185 52.2961 -260763.9530 29958.5169 81.1582 0.0000 14664.7046 -212807.4239 126.9535 -227472.1285 -212759.3427 126.9444 -79.9988 -41.9957 535386.8843 -3.4121 -3.5171 PRESSURE: 42680 -26.7195 70.0733 -20.5494 46.343 50.8128 -39.3649 13.5204 -31.6956 35.4578 GPRESSURE: 42680 18.7678 30.3154 5.68114 111.124 81.1699 -40.8373 25.3806 -1.47478 62.5597 PRESSAVG: 42680 -37.0617 51.033 36.2078 39.1908 4.62907 -21.7298 60.4363 -15.2037 38.8024 GPRESSAVG: 42680 -35.8228 56.7997 42.8618 28.0766 3.71309 -26.4743 56.8151 -8.99492 38.7823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42680 CPU: 111.351, 0.00253532/step Wall: 111.351, 0.00253532/step, 0.000366213 hours remaining, 202.328125 MB of memory in use. ENERGY: 42680 347.1698 1098.0976 1775.0527 58.6080 -260963.9734 30194.3866 80.9660 0.0000 14616.4640 -212793.2287 126.5359 -227409.6928 -212747.5668 126.6272 19.8504 54.1658 535311.6243 2.1233 2.2242 PRESSURE: 42720 -211.769 56.5006 0.782765 68.7847 -189.785 -41.4659 -25.0292 -27.7491 -66.978 GPRESSURE: 42720 -184.82 72.9467 16.1597 78.9256 -152.952 -113.322 -47.3959 8.84183 -16.4943 PRESSAVG: 42720 1.10949 33.8042 -14.1898 22.9097 11.7966 -82.2007 -6.61676 -73.9684 -31.3804 GPRESSAVG: 42720 2.21647 35.7214 -15.2871 24.6041 10.3162 -82.1937 -8.51978 -77.4049 -31.3333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42720 CPU: 111.453, 0.00253549/step Wall: 111.453, 0.00253549/step, 0.000338066 hours remaining, 202.343750 MB of memory in use. ENERGY: 42720 351.0591 1104.0812 1767.5221 58.9830 -260825.0985 29987.7909 87.8382 0.0000 14701.6934 -212766.1307 127.2737 -227467.8241 -212723.9796 126.8587 -156.1774 -118.0887 535778.6616 -6.1581 -6.2669 PRESSURE: 42760 -161.404 -45.487 -77.5197 2.83261 -59.3842 -57.3968 -55.0473 -39.3389 -89.9058 GPRESSURE: 42760 -79.021 -82.4606 -65.0528 21.6146 -27.5724 -55.5576 -91.3612 -20.5046 -93.114 PRESSAVG: 42760 24.3136 -6.53072 13.1303 26.8102 11.3553 -83.5292 5.12339 -68.4655 9.52508 GPRESSAVG: 42760 23.7819 -9.79995 14.4427 29.7393 13.1579 -78.6372 7.61199 -75.627 8.44794 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42760 CPU: 111.555, 0.00254715/step Wall: 111.555, 0.00254715/step, 0.000311318 hours remaining, 202.343750 MB of memory in use. ENERGY: 42760 354.0648 1110.5921 1755.2847 55.5763 -260653.0680 29909.8699 86.2810 0.0000 14638.1928 -212743.2064 126.7240 -227381.3992 -212696.5620 127.1615 -103.5648 -66.5691 535607.1787 15.0646 15.1292 PRESSURE: 42800 32.1904 -140.015 20.8621 -83.073 16.8225 -19.7674 52.0758 8.62131 94.6028 GPRESSURE: 42800 66.7391 -154.572 -13.6526 -15.0013 43.6763 -104.69 25.5215 30.793 148.231 PRESSAVG: 42800 -22.9402 -46.2831 -45.0561 19.4718 -32.5835 -50.8861 -8.13548 -22.0759 16.6822 GPRESSAVG: 42800 -21.3257 -44.1748 -54.1177 15.4085 -32.373 -59.3343 0.43989 -11.8899 16.0235 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42800 CPU: 111.657, 0.00254984/step Wall: 111.657, 0.00254984/step, 0.000283316 hours remaining, 202.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42800 339.0135 1098.8258 1767.9419 57.4127 -260906.6722 30152.8425 82.9666 0.0000 14697.4278 -212710.2413 127.2368 -227407.6691 -212662.5744 126.9278 47.8719 86.2155 535091.5575 -12.9472 -12.5584 PRESSURE: 42840 -74.7587 -13.1434 -97.1911 12.1473 -99.6972 -54.2551 -69.1358 -25.6979 36.9405 GPRESSURE: 42840 -11.7861 -2.42654 -101.462 69.6574 -96.7635 -48.7679 -87.3012 -19.744 78.6599 PRESSAVG: 42840 -8.8763 -49.0664 -57.2715 -13.3291 -9.91812 -78.4004 -37.6266 -57.5962 -54.3903 GPRESSAVG: 42840 -12.3857 -48.4957 -46.3783 -8.01617 -10.4878 -74.5857 -50.643 -60.4002 -50.2693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42840 CPU: 111.759, 0.00254563/step Wall: 111.759, 0.00254563/step, 0.000254563 hours remaining, 202.343750 MB of memory in use. ENERGY: 42840 348.0398 1077.9955 1771.5461 51.5306 -260749.0806 30021.8107 75.6758 0.0000 14696.1243 -212706.3578 127.2255 -227402.4821 -212657.6737 127.4166 -45.8385 -9.9632 535283.4731 -24.3949 -24.3810 PRESSURE: 42880 131.513 -170.285 -12.1806 -204.812 -60.1178 -35.9071 68.4828 -40.461 -67.1052 GPRESSURE: 42880 206.74 -241.031 -68.3897 -126.767 -77.5086 -75.5775 71.6619 -35.624 -1.98349 PRESSAVG: 42880 120.88 -34.2079 -12.6522 -39.1646 -45.0546 -104.042 47.4008 -81.132 -56.4083 GPRESSAVG: 42880 127.205 -35.7305 -21.526 -37.7289 -45.8905 -102.211 55.1174 -76.9064 -61.3978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42880 CPU: 111.86, 0.00254362/step Wall: 111.86, 0.00254362/step, 0.0002261 hours remaining, 202.343750 MB of memory in use. ENERGY: 42880 365.7723 1093.1971 1770.2451 51.7369 -260757.1215 30020.8360 80.7367 0.0000 14688.9565 -212685.6408 127.1634 -227374.5973 -212639.9469 127.1401 1.4301 42.4159 535219.5628 6.4724 6.6387 PRESSURE: 42920 -256.173 24.2629 67.0225 7.91541 -200.274 -35.593 140.589 -90.7317 -195.279 GPRESSURE: 42920 -244.713 43.5127 -6.50954 -40.7935 -136.433 -68.1124 127.284 -45.1711 -159.96 PRESSAVG: 42920 3.18346 5.56621 -49.9113 -28.2841 39.3889 -38.863 23.0936 -71.3515 -8.2377 GPRESSAVG: 42920 -0.322629 2.40248 -48.3443 -30.838 38.0681 -38.6907 20.415 -72.0078 -4.45268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42920 CPU: 111.962, 0.00255019/step Wall: 111.962, 0.0025502/step, 0.000198349 hours remaining, 202.343750 MB of memory in use. ENERGY: 42920 373.2742 1101.0099 1771.6426 59.8603 -260602.9660 29842.4780 82.6816 0.0000 14711.2431 -212660.7762 127.3564 -227372.0193 -212614.9212 127.1525 -217.2418 -180.3687 535697.3997 11.4449 11.0976 PRESSURE: 42960 20.196 13.0353 -150.49 22.4701 -34.7532 64.8013 -67.9709 -23.1749 -240.33 GPRESSURE: 42960 43.5224 0.132238 -117.798 -15.1687 16.1238 21.8771 -95.6529 -27.4471 -194.689 PRESSAVG: 42960 90.1887 -108.135 1.13637 -107.812 54.1954 36.1707 80.5976 -34.4633 -118.211 GPRESSAVG: 42960 91.4402 -106.522 -3.54543 -108.872 50.4575 36.5523 84.8501 -32.4802 -115.755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42960 CPU: 112.064, 0.00254921/step Wall: 112.064, 0.00254921/step, 0.000169947 hours remaining, 202.343750 MB of memory in use. ENERGY: 42960 344.4607 1103.5892 1769.0443 57.5268 -260534.5517 29864.0365 83.6659 0.0000 14711.4866 -212600.7417 127.3585 -227312.2283 -212557.5247 127.3423 -84.9622 -45.0141 535697.9748 8.7243 8.7143 PRESSURE: 43000 -229.243 -85.4778 65.034 -119.669 -178.245 -26.605 148.565 -81.6468 -142.075 GPRESSURE: 43000 -175.204 -87.8887 1.52458 -139.425 -136.002 2.39891 167.194 -139.982 -122.034 PRESSAVG: 43000 38.0978 -28.3427 -81.2636 -42.5441 -2.38233 -15.2981 1.70226 -97.7085 -54.6802 GPRESSAVG: 43000 33.2546 -25.869 -71.7464 -38.1665 1.69872 -10.9826 -2.60793 -104.236 -53.2529 TIMING: 43000 CPU: 112.168, 0.00258298/step Wall: 112.168, 0.00258298/step, 0.000143499 hours remaining, 202.343750 MB of memory in use. ENERGY: 43000 367.5294 1110.5699 1771.4950 55.3899 -260592.2258 29849.4466 81.1947 0.0000 14759.9005 -212596.6997 127.7776 -227356.6003 -212554.4059 127.4878 -183.1874 -144.4133 535737.0769 -6.3216 -6.0999 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 -63.2954 -84.4419 -12.9914 -142.437 -102.319 -13.6996 52.3338 -36.7353 -99.8612 GPRESSURE: 43040 -2.90214 -86.9485 -47.5071 -152.502 -73.9076 13.9893 113.39 -31.0919 -77.3611 PRESSAVG: 43040 36.8594 -21.9613 -23.4435 -66.2309 -35.4646 3.47376 56.4068 -33.1001 3.16242 GPRESSAVG: 43040 42.7581 -23.5075 -28.6542 -69.2896 -35.5957 2.40372 62.4687 -31.2008 -2.23134 TIMING: 43040 CPU: 112.504, 0.00840374/step Wall: 112.504, 0.00840374/step, 0.000373499 hours remaining, 202.343750 MB of memory in use. ENERGY: 43040 339.9815 1115.1143 1768.0125 53.1150 -260579.0375 29900.2862 82.6208 0.0000 14676.7653 -212643.1419 127.0579 -227319.9072 -212597.3573 127.4216 -88.4920 -51.3903 535659.0071 1.5191 1.6437 PRESSURE: 43080 -24.1276 96.9495 34.2398 87.8713 -123.629 -42.4968 91.4332 -15.8914 7.38858 GPRESSURE: 43080 -25.4722 136.779 -9.76676 15.3801 -37.0925 -26.609 99.2549 -7.16686 28.3419 PRESSAVG: 43080 29.1729 34.1156 -6.06003 -4.79823 -32.8602 -93.383 54.8242 -95.9212 35.186 GPRESSAVG: 43080 26.1667 36.8255 -8.94519 -6.31617 -28.8722 -90.1316 56.5608 -95.988 34.4991 TIMING: 43080 CPU: 112.606, 0.00254538/step Wall: 112.606, 0.00254538/step, 8.4846e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 43080 360.2695 1165.6636 1763.9082 52.6027 -260764.5418 30006.2440 82.4074 0.0000 14696.5999 -212636.8465 127.2296 -227333.4464 -212592.8641 127.5870 -46.7893 -11.4076 535397.4903 10.4996 10.5979 PRESSURE: 43120 60.706 -0.488672 -46.6686 48.6662 -237.738 5.69136 -15.1023 57.4103 -4.30016 GPRESSURE: 43120 97.0524 63.6656 -17.8951 25.9704 -195.029 -39.5139 -0.849948 67.6581 22.3933 PRESSAVG: 43120 35.2499 -71.5468 -56.8174 -47.1531 -65.8888 -1.19899 -23.6557 39.4005 56.6593 GPRESSAVG: 43120 33.1147 -75.2074 -51.7291 -43.8016 -65.2604 -6.62417 -29.0264 43.0177 58.1679 TIMING: 43120 CPU: 112.708, 0.00254988/step Wall: 112.708, 0.00254988/step, 5.6664e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 43120 340.0888 1147.7904 1762.8140 59.4203 -260646.2636 29931.8802 76.4632 0.0000 14695.3247 -212632.4820 127.2186 -227327.8067 -212584.5482 127.5721 -60.4441 -25.1943 535261.4797 8.6735 8.6740 PRESSURE: 43160 39.9704 -51.7882 20.3994 68.7917 -32.1389 -96.8001 26.8793 -43.1184 -119.829 GPRESSURE: 43160 97.402 -69.9393 24.9619 121.628 -3.86301 -113.681 43.3552 9.22457 -97.0918 PRESSAVG: 43160 23.8908 40.2542 9.13946 129.796 6.97718 -14.5713 27.4317 44.8922 -33.1493 GPRESSAVG: 43160 22.7664 45.7748 9.07186 126.65 6.88246 -12.3782 24.2418 36.7887 -31.1422 TIMING: 43160 CPU: 112.81, 0.00255329/step Wall: 112.81, 0.00255329/step, 2.83699e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 43160 331.8892 1127.1228 1771.5169 55.9272 -260676.7866 29957.1585 79.4340 0.0000 14777.7581 -212575.9800 127.9322 -227353.7381 -212528.6987 127.4726 -37.3323 -1.1843 535143.8947 -0.7604 -0.4978 PRESSURE: 43200 -107.56 -80.2857 3.45342 29.4933 -54.3955 -82.754 -15.8469 -69.3829 -158.966 GPRESSURE: 43200 -64.9572 -75.4573 -54.4031 1.89651 -10.1253 -105.899 5.52578 -57.7362 -139.365 PRESSAVG: 43200 49.779 -49.9041 -31.7184 68.3048 46.2403 -145.268 -46.5538 -112.776 -45.8064 GPRESSAVG: 43200 51.1914 -55.0753 -28.7516 70.9969 45.3072 -152.292 -47.1435 -104.382 -46.3272 TIMING: 43200 CPU: 112.911, 0.00254266/step Wall: 112.911, 0.00254266/step, 0 hours remaining, 202.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43200 351.9369 1114.4380 1767.2240 57.9493 -260561.1836 29868.2776 79.2410 0.0000 14771.8175 -212550.2993 127.8808 -227322.1168 -212503.4434 127.8324 -106.9739 -71.4825 535671.3938 16.7377 16.7238 TCL: Setting parameter langevintemp to 131 TCL: Setting parameter langevinpistontemp to 131 TCL: Running for 600 steps PRESSURE: 43200 -110.243 -79.4418 2.24151 30.3372 -55.5978 -82.1966 -17.0586 -68.8255 -161.875 GPRESSURE: 43200 -64.8676 -75.2979 -54.2622 2.05593 -10.1842 -105.948 5.66689 -57.7853 -139.204 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 351.9369 1114.4380 1767.2240 57.9493 -260561.1842 29868.2776 79.2410 0.0000 14771.3734 -212550.7439 127.8769 -227322.1173 -212505.3526 127.8769 -109.2386 -71.4186 535671.3938 -109.2386 -71.4186 PRESSURE: 43240 -137.229 -39.2754 -98.7628 -4.42239 -163.958 -12.3332 -108.302 -43.5211 -265.486 GPRESSURE: 43240 -85.199 -8.08025 -108.71 -15.9278 -156.282 22.1607 -144.653 -48.3784 -204.64 PRESSAVG: 43240 -83.292 -90.1546 -40.5625 -15.6384 98.4556 4.82717 -55.947 -0.0978338 -44.5703 GPRESSAVG: 43240 -82.9087 -89.5257 -45.4099 -18.1328 97.7154 9.51869 -51.9013 -3.38254 -43.8644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43240 CPU: 113.019, 0.00255288/step Wall: 113.019, 0.00255288/step, 0.000397114 hours remaining, 202.343750 MB of memory in use. ENERGY: 43240 373.3172 1121.3067 1766.1876 54.0205 -260466.5262 29781.1317 84.2988 0.0000 14794.0347 -212492.2290 128.0731 -227286.2637 -212447.2111 127.8662 -188.8910 -148.7070 535762.8295 -9.8022 -9.6859 PRESSURE: 43280 63.4672 33.1206 70.1088 27.5486 -242.932 7.91168 37.1693 -63.1054 -234.575 GPRESSURE: 43280 97.3736 -33.6573 49.8408 18.8107 -226.563 13.8648 11.9791 -93.9956 -179.331 PRESSAVG: 43280 161.412 9.51083 -21.0613 19.351 -74.7443 -44.0991 -41.5662 -99.8722 -99.8208 GPRESSAVG: 43280 161.649 11.8565 -22.1152 18.7031 -74.9427 -41.047 -43.8525 -104.301 -100.748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43280 CPU: 113.121, 0.00254654/step Wall: 113.121, 0.00254654/step, 0.000367834 hours remaining, 202.343750 MB of memory in use. ENERGY: 43280 363.0501 1102.5671 1769.4185 58.3179 -260417.8137 29736.6267 83.7304 0.0000 14827.5247 -212476.5784 128.3630 -227304.1030 -212432.4306 128.0106 -138.0135 -102.8404 535883.5874 -4.3845 -4.6805 PRESSURE: 43320 -56.9682 79.4338 -69.7845 34.6462 -84.5529 -33.6795 -91.6232 -143.003 -151.149 GPRESSURE: 43320 -18.1146 83.023 -36.8928 41.5128 -57.1774 -75.998 -135.208 -126.059 -107.921 PRESSAVG: 43320 162.281 20.3948 -82.5017 -7.46728 -37.5034 33.8223 -114.125 -55.526 -143.845 GPRESSAVG: 43320 160.776 19.8519 -77.4769 -6.14253 -38.7955 34.6312 -112.058 -51.8321 -141.53 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43320 CPU: 113.223, 0.00255729/step Wall: 113.223, 0.00255729/step, 0.000340973 hours remaining, 202.343750 MB of memory in use. ENERGY: 43320 345.9344 1078.1026 1771.6789 53.7040 -260499.6651 29915.2403 83.9602 0.0000 14776.5021 -212474.5427 127.9213 -227251.0448 -212425.2019 128.1530 -97.5566 -61.0711 535410.2774 -6.3558 -6.5168 PRESSURE: 43360 106.397 -97.6491 77.4979 -174.719 117.218 5.73328 16.8248 -112.998 83.0848 GPRESSURE: 43360 141.779 -114.748 65.3548 -171.157 152.635 -10.3029 34.1702 -120.049 122.937 PRESSAVG: 43360 84.6705 -5.37766 8.98763 -64.4914 -4.88646 38.4969 -32.2984 -81.314 -72.1913 GPRESSAVG: 43360 88.5105 -8.02886 12.2549 -63.9464 -5.20979 34.5797 -34.3156 -84.7608 -75.9321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43360 CPU: 113.325, 0.00254828/step Wall: 113.325, 0.00254828/step, 0.000311456 hours remaining, 202.343750 MB of memory in use. ENERGY: 43360 343.8876 1123.4041 1768.5767 56.9837 -260677.1606 30073.0539 87.0416 0.0000 14777.4790 -212446.7341 127.9298 -227224.2130 -212398.9717 128.0737 102.2332 139.1168 534895.5149 2.5309 2.4562 PRESSURE: 43400 182.396 88.3215 -3.85358 1.07537 -150.215 92.1886 -102.566 15.9705 -60.5744 GPRESSURE: 43400 192.752 162.385 -79.2158 -8.0722 -109.534 120.758 9.61218 10.4979 2.49879 PRESSAVG: 43400 85.6633 23.1225 29.9912 -62.8126 -34.9825 47.1799 -53.308 -54.8475 -20.3287 GPRESSAVG: 43400 85.8527 24.8742 22.7988 -61.2038 -34.9499 48.8766 -44.3062 -53.8292 -20.6481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43400 CPU: 113.428, 0.00256051/step Wall: 113.428, 0.00256051/step, 0.000284501 hours remaining, 202.343750 MB of memory in use. ENERGY: 43400 329.8195 1094.1974 1762.4270 60.7423 -260649.6289 29975.1187 86.9189 0.0000 14839.3618 -212501.0433 128.4655 -227340.4051 -212454.3276 128.1990 -9.4646 28.5725 535292.2406 10.1174 10.0849 PRESSURE: 43440 -161.928 13.0119 52.7277 -100.579 -35.186 -87.0753 -4.6208 -86.5443 73.527 GPRESSURE: 43440 -102.376 51.7054 34.956 -45.5976 9.81479 -78.1928 -8.12571 -85.2664 84.4159 PRESSAVG: 43440 63.8722 -26.8335 10.3462 -124.301 -91.6602 -42.8414 -71.4026 -78.7752 27.2578 GPRESSAVG: 43440 59.6704 -27.855 11.4006 -111.214 -92.8624 -41.731 -83.0215 -81.2406 33.0779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43440 CPU: 113.529, 0.00253993/step Wall: 113.529, 0.00253993/step, 0.000253993 hours remaining, 202.343750 MB of memory in use. ENERGY: 43440 369.3811 1103.8575 1772.0262 55.0419 -260742.2690 30064.7241 82.4285 0.0000 14830.7214 -212464.0883 128.3907 -227294.8097 -212420.9843 127.8563 -41.1956 -2.7152 535274.0781 -0.1767 -0.0380 PRESSURE: 43480 -13.2725 -16.7833 52.9766 -85.2986 -273.159 -35.5457 6.95874 -42.9709 -126.638 GPRESSURE: 43480 24.0986 -42.5086 65.9187 -81.4341 -247.279 -44.5526 26.7079 -41.6447 -87.7278 PRESSAVG: 43480 100.481 79.4267 36.8597 -12.0951 -111.955 -5.51849 -4.617 -4.97824 32.1639 GPRESSAVG: 43480 104.119 82.3957 46.2392 -24.2078 -110.384 -3.81503 -3.26626 3.04643 26.0174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43480 CPU: 113.631, 0.00254362/step Wall: 113.631, 0.00254362/step, 0.000226099 hours remaining, 202.343750 MB of memory in use. ENERGY: 43480 355.8798 1143.8293 1774.2575 54.5731 -260559.6802 29901.0201 80.6184 0.0000 14788.0045 -212461.4974 128.0209 -227249.5019 -212413.7128 127.8297 -137.6897 -103.6361 535805.4054 6.8966 6.5844 PRESSURE: 43520 -141.897 72.834 -60.4161 26.8961 -212.28 -91.359 -61.902 -137.899 73.9723 GPRESSURE: 43520 -53.2837 93.7063 -45.3422 33.4023 -187.008 -121.012 -15.4726 -112.485 66.3657 PRESSAVG: 43520 57.2215 76.0393 8.14166 13.0969 -161.64 -51.5176 -18.6046 -80.099 81.5401 GPRESSAVG: 43520 53.8382 83.6796 3.15604 9.96516 -160.959 -52.5362 -17.4388 -80.9519 84.2901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43520 CPU: 113.733, 0.00255215/step Wall: 113.733, 0.00255215/step, 0.0001985 hours remaining, 202.343750 MB of memory in use. ENERGY: 43520 333.3388 1106.5160 1765.3952 57.2872 -260589.9050 29939.2697 78.9593 0.0000 14849.0398 -212460.0989 128.5493 -227309.1387 -212413.3873 128.1756 -93.4014 -57.9755 535939.7125 -7.6263 -7.6103 PRESSURE: 43560 87.3736 -87.9584 25.4542 -43.1632 -105.358 13.4428 55.7529 -50.8335 -257.56 GPRESSURE: 43560 97.5769 -102.988 2.53491 -5.98428 -75.5215 -12.7611 58.5732 -50.5115 -189.803 PRESSAVG: 43560 37.5619 -33.0006 -26.6688 -33.1331 -46.4053 -56.775 -6.50782 -110.717 23.7867 GPRESSAVG: 43560 38.0567 -43.1968 -27.6782 -29.4461 -49.0998 -58.6682 -10.9564 -114.695 25.8178 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43560 CPU: 113.835, 0.00254927/step Wall: 113.835, 0.00254927/step, 0.000169951 hours remaining, 202.343750 MB of memory in use. ENERGY: 43560 341.4506 1123.3842 1758.8841 49.5253 -260460.2332 29856.0228 82.5874 0.0000 14785.2665 -212463.1124 127.9972 -227248.3789 -212417.1071 128.4627 -91.8481 -55.9157 535884.4508 4.9811 4.9249 PRESSURE: 43600 -28.7969 -77.0804 -63.1203 48.912 -148.974 -177.537 -21.9814 -272.726 -109.404 GPRESSURE: 43600 8.60416 -64.8399 -50.0135 30.9609 -99.5156 -203.854 -52.6995 -196.834 -87.9279 PRESSAVG: 43600 133.476 0.172924 -19.4349 84.0275 -102.24 -46.5912 9.83193 -127.653 -35.9584 GPRESSAVG: 43600 133.645 5.76993 -23.4538 84.5387 -95.0062 -45.4767 14.2559 -126.035 -42.6727 TIMING: 43600 CPU: 113.937, 0.00255633/step Wall: 113.937, 0.00255633/step, 0.000142018 hours remaining, 202.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43600 354.1151 1122.1471 1782.9807 58.9271 -260515.9949 29855.0428 81.6135 0.0000 14831.8158 -212429.3528 128.4002 -227261.1686 -212384.2282 128.0736 -95.7251 -59.6131 535684.6752 -1.5741 -1.3445 PRESSURE: 43640 -214.986 -55.4628 -116.241 117.603 -231.209 11.6061 -79.7891 -44.2857 -190.783 GPRESSURE: 43640 -163.183 -58.9237 -152.825 143.858 -203.991 -42.9321 -56.7867 -9.47192 -154.244 PRESSAVG: 43640 89.8964 -32.4369 -101.514 130.562 5.50918 -19.7576 -63.4439 -100.108 -76.2567 GPRESSAVG: 43640 93.6251 -34.1492 -103.961 129.468 -0.803888 -22.0514 -60.81 -97.3782 -73.0859 TIMING: 43640 CPU: 114.039, 0.00254627/step Wall: 114.039, 0.00254627/step, 0.000113168 hours remaining, 202.343750 MB of memory in use. ENERGY: 43640 369.0267 1096.5788 1779.5004 52.1229 -260294.8751 29727.1410 81.5676 0.0000 14781.5695 -212407.3682 127.9652 -227188.9377 -212365.5670 128.2375 -212.3260 -173.8063 536194.9582 6.3830 6.5784 PRESSURE: 43680 81.4632 -67.1136 -38.3109 36.5126 -143.438 92.1276 -7.728 70.0367 -256.857 GPRESSURE: 43680 108.959 -122.773 -58.7168 59.4946 -152.451 61.5349 -13.6141 90.3974 -168.674 PRESSAVG: 43680 85.8002 -141.216 -40.8616 -1.46874 15.9099 2.55952 1.03938 -32.3502 -115.908 GPRESSAVG: 43680 83.5821 -146.392 -44.0924 4.86428 17.9907 5.25395 2.47009 -34.0246 -115.871 TIMING: 43680 CPU: 114.141, 0.0025468/step Wall: 114.141, 0.0025468/step, 8.48934e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 43680 359.5117 1112.3387 1782.5686 56.4219 -260559.6525 29935.8446 81.2403 0.0000 14867.4161 -212364.3106 128.7084 -227231.7267 -212319.9230 128.8224 -106.2774 -70.7219 535661.4263 -4.7326 -4.7662 PRESSURE: 43720 78.4902 -166.024 -144.71 -138.046 171.602 -23.9618 -152.659 10.0618 133.582 GPRESSURE: 43720 104.814 -107.48 -140.057 -139.533 208.165 30.2459 -158.047 -26.452 187.686 PRESSAVG: 43720 27.9415 -25.1655 -63.1577 31.8698 -51.249 -8.96977 -56.9194 -3.65513 58.1878 GPRESSAVG: 43720 28.543 -22.0556 -58.9734 23.9784 -54.0498 -7.07105 -59.5599 -6.21303 60.0464 TIMING: 43720 CPU: 114.243, 0.00255221/step Wall: 114.243, 0.00255221/step, 5.67158e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 43720 364.6383 1111.8812 1762.5297 58.7480 -260758.2947 30232.2306 85.6161 0.0000 14774.6438 -212368.0069 127.9052 -227142.6507 -212322.3255 128.6311 127.8915 166.8884 534493.7253 11.6267 11.5132 PRESSURE: 43760 90.3298 -83.443 -45.7313 -114.674 44.5322 -32.5874 -35.0208 33.714 48.9553 GPRESSURE: 43760 154.691 -97.0175 -33.3833 -122.814 63.4037 47.5342 -115.642 15.2293 83.8962 PRESSAVG: 43760 32.4407 -47.8409 -40.8369 -47.2102 28.0951 -40.7211 -39.2267 16.1228 -69.5861 GPRESSAVG: 43760 31.7442 -50.0208 -43.4178 -44.0805 31.8153 -43.12 -38.078 20.5734 -72.8749 TIMING: 43760 CPU: 114.345, 0.00255049/step Wall: 114.345, 0.00255049/step, 2.83388e-05 hours remaining, 202.343750 MB of memory in use. ENERGY: 43760 363.5552 1129.6538 1767.3576 56.7668 -260721.4264 30117.4030 80.0051 0.0000 14890.8960 -212315.7889 128.9116 -227206.6848 -212271.5958 128.5216 61.2724 100.6637 534764.7199 -3.0168 -3.1051 PRESSURE: 43800 84.6437 -22.0654 148.823 -70.7451 -120.475 -86.5168 117.164 -57.043 -85.0829 GPRESSURE: 43800 127.438 1.32253 99.0372 -51.7475 -82.0039 -18.919 76.9643 -124.034 -51.5268 PRESSAVG: 43800 85.841 4.74081 -33.478 -37.1239 -70.3041 2.51381 -41.4016 54.2142 -6.48547 GPRESSAVG: 43800 87.6637 3.63903 -29.9479 -35.5036 -68.7082 2.52259 -40.3528 52.0819 -10.3994 TIMING: 43800 CPU: 114.447, 0.00253799/step Wall: 114.447, 0.00253799/step, 0 hours remaining, 202.394531 MB of memory in use. ENERGY: 43800 351.8978 1107.4362 1773.6537 64.1090 -260513.6470 29968.7236 80.6314 0.0000 14873.9850 -212293.2102 128.7652 -227167.1953 -212248.1455 129.0132 -40.3048 -2.0308 534939.3964 3.0172 2.8520 TCL: Setting parameter langevintemp to 132 TCL: Setting parameter langevinpistontemp to 132 TCL: Running for 600 steps PRESSURE: 43800 85.8943 -23.7754 148.883 -72.4551 -120.026 -86.9375 117.224 -57.4633 -85.2505 GPRESSURE: 43800 127.246 1.31702 99.3213 -51.7529 -82.0278 -19.3141 77.2484 -124.429 -51.6644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 43800 351.8978 1107.4362 1773.6537 64.1090 -260513.6473 29968.7236 80.6314 0.0000 14873.5387 -212293.6569 128.7614 -227167.1956 -212247.7894 128.7614 -39.7939 -2.1488 534939.3964 -39.7939 -2.1488 PRESSURE: 43840 144.308 -35.1557 -200.394 -145.396 13.5953 -65.3984 -247.278 -88.4072 32.3837 GPRESSURE: 43840 174.89 21.7261 -219.483 -181.369 58.0345 -4.21573 -265.697 -97.4222 66.4834 PRESSAVG: 43840 -56.9785 -33.4149 -65.8105 -111.91 -0.683693 -91.8496 -112.238 -93.0083 98.4128 GPRESSAVG: 43840 -61.8958 -26.2286 -70.8282 -114.565 -1.64402 -92.1932 -114.509 -95.0576 105.007 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43840 CPU: 114.555, 0.00255035/step Wall: 114.555, 0.00255035/step, 0.000396722 hours remaining, 202.394531 MB of memory in use. ENERGY: 43840 357.9932 1147.5767 1773.2651 56.6698 -260515.1555 30027.2727 79.3111 0.0000 14786.8071 -212286.2599 128.0105 -227073.0670 -212241.8048 128.8599 63.4288 99.8027 534839.6305 13.5835 13.8222 PRESSURE: 43880 15.2927 23.8487 40.9209 -92.598 -128.453 -16.2494 -11.9688 -67.6353 -180.539 GPRESSURE: 43880 38.8304 -2.65133 38.7725 -108.763 -102.594 -100.283 21.5192 -45.8217 -117.29 PRESSAVG: 43880 90.8811 33.4979 -57.4306 -88.0029 -29.4407 0.786961 -104.198 -35.3042 -41.9855 GPRESSAVG: 43880 91.519 30.7629 -50.2725 -94.0093 -31.3986 2.87747 -108.755 -40.8163 -40.8452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43880 CPU: 114.657, 0.00254989/step Wall: 114.657, 0.00254989/step, 0.000368318 hours remaining, 202.394531 MB of memory in use. ENERGY: 43880 380.5878 1120.1028 1773.1656 60.7806 -260524.7177 29880.3429 80.9359 0.0000 14913.4025 -212315.3996 129.1065 -227228.8021 -212267.1529 128.6922 -97.8999 -60.3514 535285.0303 6.4850 6.4251 PRESSURE: 43920 237.973 -129.821 -2.93334 -204.231 -10.3565 -73.8782 -30.9947 -122.264 -42.0687 GPRESSURE: 43920 285.21 -80.1301 -25.782 -188.048 26.7813 2.59971 -3.16804 -171.031 -22.5268 PRESSAVG: 43920 72.9212 -50.736 -5.03817 -142.718 -29.8653 -87.6182 -48.8761 -141.046 -17.383 GPRESSAVG: 43920 70.6309 -53.2199 -5.81783 -136.977 -30.6467 -87.2378 -44.7429 -132.727 -15.5802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43920 CPU: 114.759, 0.00255374/step Wall: 114.759, 0.00255374/step, 0.000340498 hours remaining, 202.394531 MB of memory in use. ENERGY: 43920 364.6295 1100.4468 1775.3308 55.5225 -260850.9348 30210.3573 85.2111 0.0000 14923.8403 -212335.5965 129.1968 -227259.4368 -212286.8866 128.5704 61.8494 96.4881 535130.8306 8.5576 8.1347 PRESSURE: 43960 188.331 81.6963 -44.6011 -4.23432 52.2631 -223.643 -24.0497 -241.198 -90.3638 GPRESSURE: 43960 239.599 178.536 -63.2638 -59.1501 63.5968 -230.831 -54.7859 -187.41 -38.0743 PRESSAVG: 43960 113.936 -4.05444 -33.6235 -80.1559 -90.7716 -72.3995 -39.0322 -104.749 -61.7178 GPRESSAVG: 43960 116.86 0.158072 -34.5262 -83.7594 -90.6956 -77.4289 -36.1132 -106.937 -64.7985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43960 CPU: 114.861, 0.00256501/step Wall: 114.861, 0.00256501/step, 0.000313501 hours remaining, 202.394531 MB of memory in use. ENERGY: 43960 364.4124 1102.0499 1774.7085 62.6741 -260784.5166 30116.7839 85.8901 0.0000 14960.8070 -212317.1908 129.5169 -227277.9978 -212268.6070 129.0134 50.0767 88.3738 534956.6687 -12.8510 -12.8781 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44000 33.3912 33.7069 63.0122 -17.3559 -72.9918 -53.8447 114.377 -53.2625 -102.63 GPRESSURE: 44000 99.1434 95.9988 38.9951 -65.0143 -25.0139 -39.5436 145.785 -88.1531 -103.614 PRESSAVG: 44000 96.5796 -26.3986 25.4776 -105.522 -27.8693 -64.1673 72.2202 -69.3806 -44.5342 GPRESSAVG: 44000 97.9635 -26.5823 27.3366 -99.6406 -30.0024 -62.1256 67.5755 -68.2861 -44.0409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44000 CPU: 114.977, 0.00288955/step Wall: 114.977, 0.00288955/step, 0.000321061 hours remaining, 202.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 379.3997 1129.1124 1780.7213 62.1441 -260400.8455 29829.3734 79.9680 0.0000 14841.3743 -212298.7524 128.4829 -227140.1267 -212253.5784 128.8624 -47.4102 -9.8281 535416.2470 8.0587 7.9734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44040 90.9188 -130.883 -111.129 -99.5991 -278.513 -63.3319 -81.8242 -34.511 -152.082 GPRESSURE: 44040 124.838 -205.593 -143.354 -39.6936 -238.868 -47.6651 -84.947 -40.2126 -100.885 PRESSAVG: 44040 131.305 15.5023 -26.713 11.7228 -99.9465 -13.0984 8.26122 -9.07662 -30.7477 GPRESSAVG: 44040 135.3 17.6093 -34.497 4.97562 -98.6544 -10.8682 14.5556 -8.51242 -36.3783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44040 CPU: 115.086, 0.00273022/step Wall: 115.086, 0.00273023/step, 0.000273023 hours remaining, 202.394531 MB of memory in use. ENERGY: 44040 374.4625 1109.4455 1779.2734 60.5985 -260477.7624 29869.1446 83.6693 0.0000 14927.1203 -212274.0484 129.2252 -227201.1686 -212228.2190 128.7902 -113.2257 -71.6385 535433.5165 0.2037 0.0889 PRESSURE: 44080 82.7502 -18.4502 139.674 10.3856 -88.1131 -45.426 116.09 39.0151 68.5885 GPRESSURE: 44080 103.185 -23.4074 155.981 -9.99079 -33.1323 -72.5068 97.8549 80.1916 114.362 PRESSAVG: 44080 31.9374 -51.6386 17.5977 -17.8052 -111.323 -85.6692 19.6326 -25.9758 26.208 GPRESSAVG: 44080 27.2931 -53.0594 22.658 -13.1328 -106.045 -88.1308 13.6699 -31.2306 26.3008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44080 CPU: 115.188, 0.00254886/step Wall: 115.188, 0.00254886/step, 0.000226566 hours remaining, 202.394531 MB of memory in use. ENERGY: 44080 361.4855 1133.6330 1770.6929 63.3415 -260629.2301 30085.2508 83.2864 0.0000 14914.7167 -212216.8232 129.1178 -227131.5400 -212169.9629 129.0476 21.0752 61.4715 535188.0530 -17.7259 -17.4838 PRESSURE: 44120 -49.4021 30.722 62.2797 -10.9461 -70.9325 -70.4465 -0.695275 12.7076 18.0042 GPRESSURE: 44120 -25.5936 24.0203 59.0049 5.11318 -58.6207 -65.5877 11.2487 21.37 103.699 PRESSAVG: 44120 19.2692 -17.0531 38.8631 -16.0507 -129.308 -35.4745 -2.92501 57.6214 54.3006 GPRESSAVG: 44120 17.1575 -22.731 39.5425 -17.2739 -132.915 -34.2087 -0.783155 56.3758 60.4393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44120 CPU: 115.291, 0.00256448/step Wall: 115.291, 0.00256448/step, 0.00019946 hours remaining, 202.394531 MB of memory in use. ENERGY: 44120 365.0033 1136.1577 1760.0714 63.2901 -260492.2419 29970.3584 80.3244 0.0000 14907.5797 -212209.4569 129.0561 -227117.0366 -212162.1019 129.2440 -34.1101 6.4947 535431.0352 -18.5794 -18.4395 PRESSURE: 44160 25.4761 -5.91889 -76.1187 -44.9995 -342.564 154.279 -145.616 185.562 -143.135 GPRESSURE: 44160 79.1486 -29.8881 -85.5406 -40.7104 -307.174 155.63 -138.641 194.501 -112.398 PRESSAVG: 44160 85.6089 12.7334 -54.4315 -41.1565 -66.9151 -33.4046 -133.079 30.2746 46.4439 GPRESSAVG: 44160 84.3474 15.8538 -53.6813 -37.1022 -67.9002 -34.2954 -135.309 33.4571 48.728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44160 CPU: 115.393, 0.00255503/step Wall: 115.393, 0.00255503/step, 0.000170335 hours remaining, 202.394531 MB of memory in use. ENERGY: 44160 373.4263 1103.9657 1781.6794 56.5801 -260303.2579 29753.0378 84.2763 0.0000 14933.5471 -212216.7451 129.2809 -227150.2923 -212169.7176 129.5627 -153.4076 -113.4746 535594.0221 21.7126 21.7251 PRESSURE: 44200 28.7331 -1.18643 -159.046 4.14246 -24.0299 -92.6564 -179.988 -93.4368 -131.441 GPRESSURE: 44200 99.546 -21.1462 -129.814 43.9976 24.3482 -66.1296 -228.756 -168.943 -127.581 PRESSAVG: 44200 130.325 50.9168 -72.9243 35.0465 -49.1075 -3.11881 -111.091 10.7914 -59.5598 GPRESSAVG: 44200 131.331 55.6344 -72.4904 24.5122 -48.3532 -7.41379 -108.867 13.8781 -62.3974 TIMING: 44200 CPU: 115.495, 0.00254482/step Wall: 115.495, 0.00254482/step, 0.000141379 hours remaining, 202.394531 MB of memory in use. ENERGY: 44200 360.2533 1121.1634 1775.1501 60.0146 -260515.5958 29997.3067 88.8405 0.0000 14881.9189 -212230.9483 128.8339 -227112.8672 -212183.7425 129.1857 -42.2461 -1.2290 535055.8516 7.2194 6.8601 LDB: ============= START OF LOAD BALANCING ============== 119.123 LDB: ============== END OF LOAD BALANCING =============== 119.123 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.125 PRESSURE: 44240 135.781 11.9517 7.86507 8.53036 -75.3556 -163.322 -30.6452 -184.84 161.788 GPRESSURE: 44240 162.522 -67.5878 40.9227 43.3617 -24.4487 -140.187 -8.58653 -126.549 196.843 PRESSAVG: 44240 37.6498 -40.8501 -63.6253 -31.9748 -79.7269 -61.6151 -95.3442 -78.2075 -25.315 GPRESSAVG: 44240 42.0673 -42.316 -59.1122 -27.0977 -81.3623 -57.9275 -97.529 -84.0849 -29.0691 TIMING: 44240 CPU: 115.6, 0.00262465/step Wall: 115.6, 0.00262465/step, 0.000116651 hours remaining, 200.773438 MB of memory in use. ENERGY: 44240 353.1554 1118.0428 1772.8260 58.2941 -260625.8706 30061.7163 84.5732 0.0000 14972.9806 -212204.2821 129.6222 -227177.2627 -212154.0916 129.3300 74.0710 111.6388 534850.1367 -22.4640 -22.7880 PRESSURE: 44280 -14.6773 38.8143 -49.9378 55.7493 -256.299 16.1938 -35.729 21.6813 -70.6965 GPRESSURE: 44280 27.3943 86.4585 10.6914 92.5429 -223.323 70.7881 -40.6042 46.3996 -28.0667 PRESSAVG: 44280 -3.5869 -5.49114 -64.5248 9.25951 -101.664 -88.8024 -71.6735 -92.1993 75.3467 GPRESSAVG: 44280 -4.98494 -6.86277 -68.0672 3.88244 -99.2303 -84.8756 -70.2464 -90.4381 74.9952 TIMING: 44280 CPU: 115.702, 0.00255829/step Wall: 115.702, 0.00255829/step, 8.52762e-05 hours remaining, 200.773438 MB of memory in use. ENERGY: 44280 383.1590 1138.9495 1757.6934 57.4349 -260442.8834 29927.3429 81.8814 0.0000 14906.8008 -212189.6215 129.0493 -227096.4223 -212145.5874 129.4907 -113.8911 -74.6652 535305.2811 -9.9680 -9.7400 PRESSURE: 44320 -121.7 -39.9198 -74.568 -68.0187 -353.432 46.888 -58.8893 29.1969 -263.799 GPRESSURE: 44320 -92.4605 -151.763 -170.179 5.06214 -303.469 56.3466 -61.3004 18.4826 -223.25 PRESSAVG: 44320 65.4044 -5.21111 -55.6232 -9.02246 -87.5381 16.7341 -34.7544 8.09232 29.4518 GPRESSAVG: 44320 64.3911 -8.68114 -55.4576 1.73903 -89.9277 14.6037 -30.8257 9.37405 32.8788 TIMING: 44320 CPU: 115.804, 0.00254772/step Wall: 115.804, 0.00254772/step, 5.6616e-05 hours remaining, 200.773438 MB of memory in use. ENERGY: 44320 359.0482 1144.9134 1780.1471 51.3135 -260164.1314 29638.0460 81.2740 0.0000 14950.9474 -212158.4419 129.4315 -227109.3892 -212111.5445 129.5360 -246.3103 -206.3932 535718.0517 2.4393 2.4474 LDB: ============= START OF LOAD BALANCING ============== 119.381 LDB: Largest compute 5788 load 0.018301 is 15.5% of average load 0.118319 LDB: Average compute 0.001352 is 1.1% of average load 0.118319 LDB: TIME 119.385 LOAD: AVG 0.118319 MAX 0.166593 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.773 MB LDB: TIME 119.385 LOAD: AVG 0.118319 MAX 0.166593 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.773 MB LDB: TIME 119.385 LOAD: AVG 0.118319 MAX 0.166593 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.773 MB LDB: ============== END OF LOAD BALANCING =============== 119.387 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.392 PRESSURE: 44360 10.2685 21.4893 12.3443 -11.6503 -97.6094 -69.4536 15.7711 -106.377 -118.958 GPRESSURE: 44360 45.9348 28.9835 33.6709 -58.4975 -57.6037 -151.674 -7.29023 -26.3012 -78.8065 PRESSAVG: 44360 130.553 43.3941 -45.6797 6.52216 -103.796 -56.8276 -36.6032 -84.2389 -13.6974 GPRESSAVG: 44360 129.817 53.3862 -45.961 -2.0096 -103.466 -63.6412 -42.0152 -76.1705 -13.0221 TIMING: 44360 CPU: 115.917, 0.00284062/step Wall: 115.917, 0.00284062/step, 3.15625e-05 hours remaining, 201.628906 MB of memory in use. ENERGY: 44360 347.8040 1120.6019 1774.1785 54.5585 -260246.1064 29841.1707 84.6267 0.0000 14872.6520 -212150.5142 128.7537 -227023.1662 -212103.4418 129.7113 -68.7662 -30.1585 535437.6031 4.3533 4.4432 PRESSURE: 44400 130.269 -31.3622 53.6994 -34.98 -28.4482 -92.3934 92.4503 -143.59 106.433 GPRESSURE: 44400 172.298 -22.9809 13.1333 -2.2345 5.47 -108.686 141.126 -90.5637 146.163 PRESSAVG: 44400 91.7234 0.712189 42.6458 -11.4471 -57.6114 49.8488 58.5674 3.59922 -87.2796 GPRESSAVG: 44400 91.1206 -6.17209 34.9936 -7.48853 -59.4791 53.2534 65.5639 -1.48345 -84.7976 TIMING: 44400 CPU: 116.019, 0.00254706/step Wall: 116.019, 0.00254706/step, 0 hours remaining, 201.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44400 355.1639 1146.0762 1764.8689 46.7489 -260615.3360 30057.1372 82.1303 0.0000 14992.7933 -212170.4173 129.7938 -227163.2105 -212123.7609 129.2342 69.4177 107.9771 534991.5376 -17.7225 -17.7187 TCL: Setting parameter langevintemp to 133 TCL: Setting parameter langevinpistontemp to 133 TCL: Running for 600 steps PRESSURE: 44400 131.348 -32.122 51.3249 -35.7396 -28.2533 -93.8335 90.0758 -145.031 106.45 GPRESSURE: 44400 172.08 -23.0057 13.2452 -2.25917 5.37937 -108.821 141.238 -90.6991 146.278 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 355.1639 1146.0762 1764.8689 46.7489 -260615.3358 30057.1373 82.1303 0.0000 14992.3487 -212170.8616 129.7899 -227163.2103 -212124.4873 129.7899 69.8482 107.9123 534991.5376 69.8482 107.9123 PRESSURE: 44440 -167.53 20.4247 -31.0735 26.1333 -39.3248 41.8038 1.76502 20.4862 -26.1118 GPRESSURE: 44440 -117.58 15.4203 -35.8446 41.1262 -22.2982 62.4132 -18.8664 -19.3418 16.7048 PRESSAVG: 44440 -54.5202 0.839361 -103.762 -3.37019 -23.181 -25.3427 -59.1654 -65.843 78.502 GPRESSAVG: 44440 -55.9453 0.509803 -103.263 -7.01467 -20.8419 -23.0002 -57.9691 -68.8913 77.5413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44440 CPU: 116.127, 0.00254838/step Wall: 116.127, 0.00254838/step, 0.000396415 hours remaining, 201.628906 MB of memory in use. ENERGY: 44440 353.8968 1112.9169 1769.4162 55.1141 -260322.8574 29818.1367 84.4189 0.0000 14967.1391 -212161.8188 129.5717 -227128.9579 -212113.8946 129.6294 -77.6554 -41.0578 534908.6177 0.2669 0.2514 PRESSURE: 44480 158.725 -41.6678 -55.8777 -34.5575 -123.158 -61.7358 -19.5387 -82.3121 43.7331 GPRESSURE: 44480 245.557 -44.2894 -55.8722 58.0205 -112.695 -61.5729 -0.0968452 -113.862 57.5108 PRESSAVG: 44480 95.0591 13.0114 -14.4758 9.89886 -14.0525 -35.1976 12.3375 -50.566 -22.8778 GPRESSAVG: 44480 95.3037 16.7329 -8.62849 16.9525 -10.1822 -34.9094 2.98811 -49.4104 -27.1713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44480 CPU: 116.229, 0.0025513/step Wall: 116.229, 0.0025513/step, 0.000368521 hours remaining, 201.628906 MB of memory in use. ENERGY: 44480 361.1085 1122.2138 1769.4292 57.6602 -260464.0667 30016.0096 83.5983 0.0000 14902.9094 -212151.1378 129.0156 -227054.0472 -212103.6417 129.3268 26.4334 63.4574 534973.1339 19.3763 19.3167 PRESSURE: 44520 163.178 -65.2037 -140.823 -28.5969 124.926 -41.3169 -121.135 -52.7392 39.4235 GPRESSURE: 44520 203.564 -83.8156 -164.92 2.98776 187.244 -25.913 -177.567 -17.8725 51.6309 PRESSAVG: 44520 48.4864 -42.2248 -88.6076 -21.8495 -43.4703 -66.264 -57.1931 -86.0951 -55.7965 GPRESSAVG: 44520 51.645 -45.0699 -93.7092 -24.8519 -45.8106 -66.1215 -53.0848 -90.9396 -56.6146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44520 CPU: 116.331, 0.00254956/step Wall: 116.331, 0.00254956/step, 0.000339941 hours remaining, 201.628906 MB of memory in use. ENERGY: 44520 347.9384 1135.1430 1776.2596 59.6592 -260716.4030 30196.4525 82.8119 0.0000 15010.0558 -212108.0827 129.9432 -227118.1385 -212059.8546 129.8872 109.1758 147.4796 534335.2602 -16.9268 -16.9267 PRESSURE: 44560 -38.0658 -50.6956 -110.307 -38.9828 -283.818 -25.4825 -139.603 -30.9297 -211.066 GPRESSURE: 44560 29.8196 -11.6318 -60.1238 -19.5865 -274.437 -54.5175 -114.672 -47.2973 -182.687 PRESSAVG: 44560 -29.5054 -89.7896 -70.0298 -60.8034 53.2023 -39.9684 -81.9178 -41.3864 -48.4446 GPRESSAVG: 44560 -31.2779 -93.0823 -64.165 -55.7394 52.1752 -37.2231 -75.8996 -43.0189 -46.9078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44560 CPU: 116.433, 0.00255173/step Wall: 116.433, 0.00255173/step, 0.000311878 hours remaining, 201.628906 MB of memory in use. ENERGY: 44560 341.4921 1147.1884 1769.1113 52.4603 -260194.0110 29674.5501 80.1333 0.0000 15023.5442 -212105.5313 130.0600 -227129.0755 -212055.5242 129.8454 -177.6500 -142.4347 535593.8577 -8.2492 -8.6701 PRESSURE: 44600 -245.197 -11.6233 33.0831 -43.6899 -169.239 -71.0389 -15.046 -80.7503 -268.049 GPRESSURE: 44600 -181.408 -20.524 -23.0856 -14.301 -168.858 -28.6818 3.76832 -48.4666 -226.146 PRESSAVG: 44600 113.512 7.57407 34.1707 -7.63689 -68.1962 -29.7011 -11.6628 -40.9252 -40.4498 GPRESSAVG: 44600 115.284 6.39041 36.4931 -10.435 -69.5388 -33.1623 -22.8412 -41.6459 -41.1766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44600 CPU: 116.535, 0.00255656/step Wall: 116.535, 0.00255656/step, 0.000284062 hours remaining, 201.886719 MB of memory in use. ENERGY: 44600 368.7795 1132.6980 1765.9269 53.4960 -260240.3955 29692.2106 83.0752 0.0000 15059.5011 -212084.7083 130.3713 -227144.2093 -212034.3622 129.9120 -227.4948 -192.1373 535563.8468 1.6219 1.5227 PRESSURE: 44640 31.3524 -157.4 7.36517 -186.787 4.74534 -121.005 -27.7324 -169.232 -55.0299 GPRESSURE: 44640 85.5489 -93.847 -12.1918 -200.961 56.6125 -157.077 -57.1711 -157.366 -58.8055 PRESSAVG: 44640 73.3878 -8.70794 -52.8273 -38.7499 -72.3634 -62.5728 -85.4742 -89.5455 -9.36633 GPRESSAVG: 44640 73.7844 -3.97581 -55.9287 -37.7294 -70.8574 -63.2759 -83.8322 -87.6511 -12.2478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44640 CPU: 116.638, 0.00256443/step Wall: 116.638, 0.00256443/step, 0.000256443 hours remaining, 201.886719 MB of memory in use. ENERGY: 44640 358.7205 1112.3863 1780.8570 61.0007 -260555.8885 30007.3127 83.0875 0.0000 15069.1706 -212083.3533 130.4550 -227152.5239 -212036.2177 130.0813 -6.3107 27.7853 534914.2149 -2.7807 -3.1069 PRESSURE: 44680 -46.2996 69.9038 -49.2654 49.0821 -20.3593 -103.561 -81.639 -171.747 -2.37369 GPRESSURE: 44680 7.94861 82.3748 7.17253 69.6696 -2.1342 -98.2551 -70.5815 -94.5934 36.4736 PRESSAVG: 44680 65.1132 41.9259 -4.55031 18.9846 4.96812 -34.2617 -41.1971 -98.0031 -67.2004 GPRESSAVG: 44680 65.713 43.5338 -5.72888 14.3684 3.05329 -26.8942 -32.4638 -95.5676 -65.7992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44680 CPU: 116.74, 0.00255749/step Wall: 116.74, 0.00255749/step, 0.000227333 hours remaining, 201.886719 MB of memory in use. ENERGY: 44680 365.4411 1082.4623 1769.6838 56.1731 -260435.8368 30011.5123 81.3618 0.0000 15020.1778 -212049.0247 130.0308 -227069.2025 -212005.9593 130.0405 -23.0109 14.0960 535141.3242 0.9603 0.9890 PRESSURE: 44720 9.13454 109.383 50.6245 68.6066 -122.817 42.3849 53.7899 10.4129 -177.759 GPRESSURE: 44720 19.5283 109.676 92.0494 112.915 -85.8724 22.9477 8.2828 10.8058 -113.615 PRESSAVG: 44720 55.8917 59.0733 -11.3521 27.4992 -4.02967 -3.27435 -28.6368 -53.8645 -49.6451 GPRESSAVG: 44720 55.1811 55.8933 -12.4495 30.2684 -4.51914 -10.1707 -32.3635 -51.3814 -48.8711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44720 CPU: 116.843, 0.00256075/step Wall: 116.843, 0.00256076/step, 0.00019917 hours remaining, 201.886719 MB of memory in use. ENERGY: 44720 369.4726 1123.5380 1769.0813 52.1513 -260236.1189 29797.7951 83.7918 0.0000 14986.8260 -212053.4628 129.7421 -227040.2888 -212007.6228 130.0008 -97.1472 -59.9863 535537.8903 0.7390 0.5970 PRESSURE: 44760 233.776 -29.8414 -60.9634 -62.5468 21.7701 31.3125 -49.7359 31.9684 134.042 GPRESSURE: 44760 259.307 -75.5908 -65.2334 -44.2433 24.8667 -11.5826 2.45583 89.0051 212.954 PRESSAVG: 44760 78.8065 74.6649 -21.2823 29.5597 -102.525 -60.5721 -0.135186 -82.3362 5.28955 GPRESSAVG: 44760 75.119 74.1174 -18.1807 31.9043 -102.862 -61.3635 -3.37182 -80.5885 9.50517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44760 CPU: 116.945, 0.00254817/step Wall: 116.945, 0.00254817/step, 0.000169878 hours remaining, 201.886719 MB of memory in use. ENERGY: 44760 345.8690 1156.9271 1761.8856 57.6911 -260578.5993 30088.8976 82.8037 0.0000 15048.1512 -212036.3740 130.2730 -227084.5252 -211989.6405 130.3431 129.8628 165.7090 535496.5254 -6.1428 -6.0792 PRESSURE: 44800 -59.9391 5.29894 89.5259 26.798 -361.528 -238.305 50.549 -196.748 -85.2743 GPRESSURE: 44800 -25.5776 1.9698 105.441 44.4883 -311.856 -248.833 10.8862 -144.132 -65.4762 PRESSAVG: 44800 137.469 -44.7269 4.21771 -47.1933 -69.5441 -50.1296 -14.1072 -23.9126 -20.7403 GPRESSAVG: 44800 139.982 -42.6772 -3.85437 -52.4894 -69.0131 -43.9876 -13.9817 -26.7172 -23.0518 TIMING: 44800 CPU: 117.046, 0.00254111/step Wall: 117.046, 0.00254111/step, 0.000141173 hours remaining, 201.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44800 357.3060 1105.2641 1775.3359 56.1517 -260194.8615 29743.4750 77.4797 0.0000 15053.9013 -212025.9478 130.3228 -227079.8492 -211979.1714 129.8654 -168.9138 -134.3034 535938.3057 15.7283 15.9724 PRESSURE: 44840 185.527 -51.2182 -71.1597 5.44002 -23.0554 -98.0721 -129.605 -60.7243 -6.42064 GPRESSURE: 44840 243.002 -63.3919 -57.5245 43.444 34.5124 -111.16 -97.4673 -95.0233 -11.2567 PRESSAVG: 44840 104.836 -18.3135 -32.7249 19.6784 5.05064 -54.8882 -80.9295 -18.4222 -71.939 GPRESSAVG: 44840 104.169 -19.3194 -25.7387 26.511 7.29804 -61.0326 -80.6551 -22.7023 -73.2531 TIMING: 44840 CPU: 117.148, 0.00254661/step Wall: 117.148, 0.00254661/step, 0.000113183 hours remaining, 201.886719 MB of memory in use. ENERGY: 44840 354.2546 1130.5502 1771.4926 58.7707 -260491.4577 30074.1390 82.2752 0.0000 15004.0705 -212015.9049 129.8914 -227019.9754 -211968.9328 130.2431 52.0168 88.7526 535281.1131 12.6492 12.7378 PRESSURE: 44880 95.0895 -130.766 145.482 -36.7151 -83.5558 -57.9162 131.098 -25.9883 -196.235 GPRESSURE: 44880 136.442 -144.411 123.393 -47.8442 -72.6718 -41.8107 110.82 -36.0791 -139.149 PRESSAVG: 44880 156.444 -53.2566 29.8668 25.3731 -153.446 -95.84 -6.96428 -55.8941 15.0473 GPRESSAVG: 44880 161.661 -55.7299 25.3584 21.1198 -154.303 -95.8219 -6.31857 -49.5144 11.7088 TIMING: 44880 CPU: 117.25, 0.0025543/step Wall: 117.25, 0.0025543/step, 8.51432e-05 hours remaining, 201.886719 MB of memory in use. ENERGY: 44880 344.2818 1106.9639 1764.7410 54.8803 -260283.6688 29823.5317 88.1554 0.0000 15070.7149 -212030.3998 130.4683 -227101.1147 -211982.9606 130.2578 -61.5670 -25.1263 535422.4892 6.0151 6.3553 PRESSURE: 44920 -1.02179 -83.3866 18.241 -42.0165 -166.726 38.1719 59.6396 51.5507 -204.572 GPRESSURE: 44920 33.502 -87.3432 3.95157 -63.4991 -102.957 -7.76676 79.7558 82.2898 -187.342 PRESSAVG: 44920 113.289 -85.0267 48.3906 -17.2897 -34.9709 27.6243 59.259 44.9756 -86.106 GPRESSAVG: 44920 111.126 -82.6429 44.3 -20.0774 -36.4821 26.0458 60.9469 43.3379 -82.2117 TIMING: 44920 CPU: 117.352, 0.002546/step Wall: 117.352, 0.002546/step, 5.65777e-05 hours remaining, 201.886719 MB of memory in use. ENERGY: 44920 364.3813 1111.4944 1769.2246 51.8869 -260199.7165 29735.8186 83.6081 0.0000 15103.1779 -211980.1247 130.7494 -227083.3026 -211934.5019 130.4120 -124.1068 -85.5989 535311.3804 -2.5959 -2.5226 PRESSURE: 44960 61.9409 -119.676 -30.9883 -107.038 -25.9542 -19.4973 -6.71078 -10.1037 -164.395 GPRESSURE: 44960 63.0038 -73.5586 -47.2198 -126.234 52.2391 16.2832 19.9969 -47.8276 -143.24 PRESSAVG: 44960 90.0649 -145.826 5.3312 -118.779 66.5625 -4.56374 34.635 10.0252 -164.858 GPRESSAVG: 44960 87.765 -146.171 9.40274 -115.836 65.361 -0.896009 32.2691 11.7075 -161.607 TIMING: 44960 CPU: 117.454, 0.0025567/step Wall: 117.454, 0.0025567/step, 2.84078e-05 hours remaining, 201.886719 MB of memory in use. ENERGY: 44960 341.8455 1117.8053 1775.9495 57.2665 -260247.4166 29755.5631 81.4492 0.0000 15101.4292 -212016.1083 130.7342 -227117.5374 -211970.1581 130.2654 -42.8027 -9.3324 535247.3764 -2.7435 -2.8269 PRESSURE: 45000 147.114 -64.8199 148.156 -95.9859 -55.493 67.4298 141.767 72.9331 -182.239 GPRESSURE: 45000 213.434 -83.7481 190.57 -62.6351 -0.62512 107.437 92.4055 26.4477 -188.607 PRESSAVG: 45000 69.219 20.6763 48.501 9.15279 29.5035 -42.6009 63.7241 -38.1638 -85.0148 GPRESSAVG: 45000 66.6233 20.4453 48.8917 7.15461 33.1467 -44.1506 62.1215 -43.2556 -86.3301 TIMING: 45000 CPU: 117.558, 0.0025837/step Wall: 117.558, 0.0025837/step, 0 hours remaining, 201.886719 MB of memory in use. ENERGY: 45000 339.6583 1124.0329 1772.2318 51.2342 -260243.7968 29828.9415 75.5452 0.0000 15059.6818 -211992.4712 130.3728 -227052.1530 -211942.7808 130.2050 -30.2061 8.0672 535287.5287 4.5693 4.4800 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 WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 134 TCL: Setting parameter langevinpistontemp to 134 TCL: Running for 600 steps PRESSURE: 45000 144.976 -64.1697 148.722 -95.3357 -54.5363 70.351 142.333 75.8545 -176.828 GPRESSURE: 45000 213.638 -83.973 190.78 -62.86 -0.408649 107.508 92.6157 26.5189 -188.303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 45000 339.6583 1124.0329 1772.2318 51.2342 -260243.7956 29828.9415 75.5452 0.0000 15059.2232 -211992.9285 130.3689 -227052.1517 -211945.9605 130.3689 -28.7962 8.3086 535287.5287 -28.7962 8.3086 PRESSURE: 45040 40.2037 -54.0415 -98.1995 -87.7224 171.964 -62.9926 -112.279 -37.9781 -2.7453 GPRESSURE: 45040 94.1383 3.32874 -153.643 -117.182 249.431 -81.2551 -54.1123 21.9572 -31.7336 PRESSAVG: 45040 67.9796 -5.59224 -41.5386 -32.3896 114.118 -47.0858 -61.4275 -30.8678 -155.376 GPRESSAVG: 45040 70.2936 -4.95405 -40.0398 -28.7536 113.096 -47.5048 -58.0261 -30.4873 -156.898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45040 CPU: 118.012, 0.00253476/step Wall: 118.012, 0.00253476/step, 0.000394295 hours remaining, 201.886719 MB of memory in use. ENERGY: 45040 355.0916 1122.1256 1779.7285 53.8352 -260548.4172 30068.7802 80.6707 0.0000 15139.2088 -211948.9768 131.0613 -227088.1855 -211897.7747 130.5322 69.8074 103.9452 535437.9341 8.9072 8.8304 PRESSURE: 45080 66.5433 51.0705 34.6707 -4.83425 -318.938 -92.5679 84.2126 -33.9799 -51.5666 GPRESSURE: 45080 135.697 57.5989 6.18091 -60.4295 -279.78 -53.8212 165.624 -87.9001 -50.2041 PRESSAVG: 45080 105.801 -64.2769 11.8956 -117.387 -56.4857 -63.0693 35.0327 -17.594 -83.3244 GPRESSAVG: 45080 105.948 -62.2447 11.4558 -116.509 -56.5328 -61.1535 33.1449 -13.5065 -84.0412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45080 CPU: 118.113, 0.0025295/step Wall: 118.113, 0.0025295/step, 0.000365373 hours remaining, 201.886719 MB of memory in use. ENERGY: 45080 349.2096 1086.3744 1778.1943 52.1358 -260165.7664 29851.1234 82.3149 0.0000 15059.8374 -211906.5766 130.3742 -226966.4140 -211860.2676 130.7161 -101.3204 -64.7624 535492.0314 -11.3365 -11.5420 PRESSURE: 45120 302.414 86.4692 -116.121 73.3275 75.7409 -138.581 -60.5964 -140.44 -166.024 GPRESSURE: 45120 315.027 -20.515 -78.9802 181.925 105.316 -58.2999 -91.659 -161.011 -105.716 PRESSAVG: 45120 112.256 -14.3306 -28.3431 -59.7953 -120.435 -85.1521 19.4169 -51.4861 -23.282 GPRESSAVG: 45120 113.665 -18.7346 -31.0784 -60.9477 -119.828 -82.1352 24.7393 -56.8691 -25.4551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45120 CPU: 118.215, 0.00256007/step Wall: 118.215, 0.00256007/step, 0.000341343 hours remaining, 201.886719 MB of memory in use. ENERGY: 45120 369.7163 1114.6590 1766.3131 57.5966 -260389.8616 29948.1044 79.9089 0.0000 15160.6196 -211892.9438 131.2466 -227053.5634 -211843.2286 130.9555 70.7104 104.8758 534964.6925 -10.4868 -10.5392 PRESSURE: 45160 248.241 -135.187 1.83859 -166.018 -24.3636 -5.69396 26.9264 -30.7521 -42.8706 GPRESSURE: 45160 299.916 -157.106 61.2956 -174.377 -19.105 -29.7237 -6.01614 -6.90606 9.28018 PRESSAVG: 45160 160.141 -8.42023 -74.3686 -21.8464 -100.695 -68.4612 -19.3235 -82.1662 -67.2765 GPRESSAVG: 45160 160.14 -0.127193 -69.6314 -23.7347 -104.535 -68.8674 -20.0718 -80.1081 -63.8957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45160 CPU: 118.317, 0.00254713/step Wall: 118.317, 0.00254713/step, 0.000311315 hours remaining, 201.886719 MB of memory in use. ENERGY: 45160 346.6873 1099.9982 1782.8908 58.6403 -260331.8703 29960.1641 77.9242 0.0000 15135.8245 -211869.7409 131.0320 -227005.5654 -211823.6798 131.1077 60.3355 96.6972 535110.7403 -2.6101 -2.7638 PRESSURE: 45200 -72.1325 155.173 0.986803 89.315 -144.295 -0.00704272 -21.7132 -26.6023 -22.0021 GPRESSURE: 45200 -39.8983 167.743 -32.2911 51.2459 -100.825 -3.26052 -36.0328 -9.90195 15.6386 PRESSAVG: 45200 80.7738 40.5313 44.4335 -1.60078 -44.7633 48.0157 34.1916 12.4287 -86.3478 GPRESSAVG: 45200 80.8492 37.2921 40.1857 2.05645 -44.5346 39.7168 32.9887 15.3663 -86.5207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45200 CPU: 118.419, 0.00255624/step Wall: 118.419, 0.00255624/step, 0.000284026 hours remaining, 201.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45200 359.9627 1127.4012 1763.7532 53.2856 -260053.8971 29780.2959 82.6521 0.0000 15069.9852 -211816.5613 130.4620 -226886.5465 -211772.0213 130.8155 -79.4766 -41.6949 535505.6949 -16.7791 -16.7354 PRESSURE: 45240 38.3621 -74.2258 -73.4095 -135.406 -210.603 24.7166 -96.0866 3.87636 -75.8871 GPRESSURE: 45240 73.9781 -98.2206 -93.037 -173.512 -186.259 22.0221 24.1469 52.72 -20.4081 PRESSAVG: 45240 93.5914 -66.5536 42.929 -132.992 -82.0051 3.56672 27.8575 -23.9538 13.2767 GPRESSAVG: 45240 93.8482 -66.4964 42.2462 -142.692 -81.6821 9.46598 34.6417 -24.1491 12.6399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45240 CPU: 118.522, 0.00255667/step Wall: 118.522, 0.00255667/step, 0.000255667 hours remaining, 201.886719 MB of memory in use. ENERGY: 45240 354.1743 1141.3563 1776.1504 53.2333 -259954.7239 29655.4089 89.5475 0.0000 15125.2459 -211759.6073 130.9404 -226884.8532 -211714.5567 131.0670 -82.7092 -44.2297 535644.5393 8.2877 8.2686 PRESSURE: 45280 334.651 -60.2063 -24.3056 -127.054 145.916 4.70002 -21.8253 58.1652 -76.6048 GPRESSURE: 45280 376.068 -75.1094 -51.4976 -104.033 184.136 49.7537 -6.02682 9.90074 -47.3238 PRESSAVG: 45280 130.046 -54.9189 -11.8871 -114.05 -59.1826 25.7066 -24.049 47.1014 -2.25038 GPRESSAVG: 45280 129.622 -60.4051 0.901752 -109.867 -57.4534 29.5429 -39.5597 43.5261 -3.51612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45280 CPU: 118.624, 0.00255789/step Wall: 118.624, 0.00255789/step, 0.000227368 hours remaining, 201.886719 MB of memory in use. ENERGY: 45280 357.9234 1146.1555 1773.0265 53.8725 -260221.6413 29934.7627 85.3679 0.0000 15157.7413 -211712.7913 131.2217 -226870.5327 -211664.6826 131.2364 134.6541 170.9601 535016.8044 22.8709 22.8843 PRESSURE: 45320 -50.8313 -24.2626 -44.0919 -47.7173 -177.015 -75.353 -51.0925 21.1704 -155.883 GPRESSURE: 45320 -18.8845 -75.2694 -84.0201 12.1297 -135.59 -92.2969 -36.0591 120.091 -115.945 PRESSAVG: 45320 143.915 -102.944 8.59797 -151.91 -34.5749 -60.3106 9.47807 13.2387 -103.141 GPRESSAVG: 45320 141.897 -103.504 -3.58745 -145.727 -31.2196 -65.6896 20.9063 14.5605 -103.928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45320 CPU: 118.726, 0.00255852/step Wall: 118.726, 0.00255852/step, 0.000198996 hours remaining, 201.886719 MB of memory in use. ENERGY: 45320 342.1536 1099.9688 1780.5488 51.2735 -259862.2715 29768.8717 83.2651 0.0000 15103.3442 -211632.8459 130.7508 -226736.1901 -211584.3412 131.3252 -127.9098 -90.1399 535664.8877 2.0664 2.2498 PRESSURE: 45360 147.238 -73.3756 -41.0256 -50.4959 -138.335 36.269 -30.0258 145.732 -103.811 GPRESSURE: 45360 130.04 14.592 -79.5025 -104.271 -71.9562 5.44143 11.4699 137.019 -45.6775 PRESSAVG: 45360 102.756 -17.6117 9.65642 -16.1825 -19.1279 -34.0201 12.69 78.5923 -98.1066 GPRESSAVG: 45360 102.488 -14.29 10.1027 -20.4427 -17.1011 -35.7604 2.67923 76.5821 -100.882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45360 CPU: 118.829, 0.00256108/step Wall: 118.829, 0.00256108/step, 0.000170739 hours remaining, 201.886719 MB of memory in use. ENERGY: 45360 355.5994 1139.7472 1768.7274 57.0897 -259963.2036 29778.9781 86.5868 0.0000 15199.0932 -211577.3818 131.5797 -226776.4750 -211532.2992 131.7221 -31.6360 4.1356 535636.2615 -4.8261 -5.1651 PRESSURE: 45400 -99.4968 118.642 -24.9896 131.672 -63.201 -229.586 -12.3365 -177.187 -121.186 GPRESSURE: 45400 -53.6839 148.598 64.6623 101.198 -48.5351 -215.955 -44.0387 -196.087 -75.5629 PRESSAVG: 45400 125.007 -5.75439 -24.1811 10.3151 -51.6165 -127.118 -21.7269 -39.3238 -95.3379 GPRESSAVG: 45400 124.737 -5.39447 -22.7055 10.4779 -56.551 -122.99 -16.6097 -39.2767 -89.8871 TIMING: 45400 CPU: 118.931, 0.00254634/step Wall: 118.931, 0.00254634/step, 0.000141463 hours remaining, 201.886719 MB of memory in use. ENERGY: 45400 367.9467 1124.7769 1765.5903 58.8861 -260114.3078 29880.8881 84.3008 0.0000 15278.9580 -211552.9609 132.2711 -226831.9189 -211503.9519 132.1174 -94.6278 -59.2606 535414.7132 -7.3158 -7.2337 PRESSURE: 45440 103.307 -84.0394 -78.7657 -49.1606 -63.9388 -1.80698 -95.1625 -39.7402 -115.909 GPRESSURE: 45440 123.012 -77.0266 -57.4009 -50.6695 -7.17545 -28.2034 -90.2792 -42.3594 -90.8054 PRESSAVG: 45440 76.8333 -18.6323 -17.8271 5.71613 -83.4132 -62.3841 -5.56521 -55.0167 -14.2795 GPRESSAVG: 45440 77.9683 -20.3024 -12.5613 4.06423 -80.8795 -67.5226 -11.9984 -55.6156 -18.443 TIMING: 45440 CPU: 119.032, 0.00254412/step Wall: 119.032, 0.00254412/step, 0.000113072 hours remaining, 201.886719 MB of memory in use. ENERGY: 45440 361.2946 1142.3866 1761.3824 64.1440 -260033.3189 29848.7674 78.6112 0.0000 15239.0086 -211537.7240 131.9253 -226776.7326 -211490.9192 131.9055 -25.5138 8.3437 535381.2456 -6.9531 -7.1181 PRESSURE: 45480 134.905 -11.0282 72.1108 19.6862 113.134 -39.5132 24.6836 -145.762 -44.828 GPRESSURE: 45480 182.523 -24.0353 15.3685 66.5136 169.013 -57.7158 44.4075 -126.317 -33.0314 PRESSAVG: 45480 82.9744 -5.65166 24.2686 29.8674 -11.6307 -18.7397 -13.5824 -101.645 -90.9226 GPRESSAVG: 45480 83.7861 -7.51802 21.0555 31.0096 -14.6696 -10.3947 -9.01553 -98.7678 -87.9887 TIMING: 45480 CPU: 119.135, 0.00255492/step Wall: 119.135, 0.00255492/step, 8.51641e-05 hours remaining, 201.886719 MB of memory in use. ENERGY: 45480 345.0149 1147.1613 1782.1533 55.3508 -260110.7052 29859.2977 74.4673 0.0000 15318.3004 -211528.9595 132.6117 -226847.2598 -211482.4420 132.0981 67.7368 106.1683 534928.9436 -6.5263 -6.2908 PRESSURE: 45520 18.139 4.38522 121.471 16.7028 -105.636 130.458 72.5534 36.8106 -244.27 GPRESSURE: 45520 52.5307 -27.6112 114.099 28.1617 -48.839 59.1563 84.9271 72.5065 -229.761 PRESSAVG: 45520 127.405 35.512 64.8643 60.8876 21.932 38.2118 9.53568 -68.7021 -116.007 GPRESSAVG: 45520 125.415 34.5864 65.0389 62.9729 22.6678 34.7063 10.7868 -72.7494 -113.656 TIMING: 45520 CPU: 119.237, 0.00255374/step Wall: 119.237, 0.00255374/step, 5.67498e-05 hours remaining, 201.886719 MB of memory in use. ENERGY: 45520 373.4839 1162.5747 1771.4318 52.6340 -259892.8746 29686.9261 83.5309 0.0000 15240.0526 -211522.2407 131.9343 -226762.2932 -211474.8192 132.3124 -110.5892 -75.3566 535087.2944 11.1099 11.4758 PRESSURE: 45560 34.1566 -84.6023 63.5728 -121.713 238.774 50.1906 70.029 -13.7043 88.7444 GPRESSURE: 45560 75.3517 -66.7827 -23.4092 -134.039 283.742 20.5694 120.948 -2.1247 111.496 PRESSAVG: 45560 36.3737 -43.4026 29.1143 -59.9179 -4.48488 -35.4285 3.52388 -112.296 -65.9068 GPRESSAVG: 45560 41.5558 -34.6886 33.709 -63.0219 -5.54106 -35.973 3.37434 -108.023 -69.6831 TIMING: 45560 CPU: 119.339, 0.00256357/step Wall: 119.339, 0.00256357/step, 2.84841e-05 hours remaining, 201.886719 MB of memory in use. ENERGY: 45560 359.3205 1164.4196 1775.6053 57.2587 -260202.6224 29980.3982 85.2023 0.0000 15286.4279 -211493.9900 132.3358 -226780.4179 -211448.2243 132.3004 120.5583 156.8630 534849.8091 -11.3393 -11.2228 PRESSURE: 45600 113.258 -208.591 17.1937 -269.346 -62.3364 0.515523 42.2183 -8.45442 -334.012 GPRESSURE: 45600 75.6065 -205.886 10.63 -279.341 1.17647 58.9277 66.5191 17.6293 -253.625 PRESSAVG: 45600 89.5413 -85.1735 108.746 -142.854 -25.7301 -80.3604 132.955 -122.71 -70.9152 GPRESSAVG: 45600 86.8714 -86.8587 101.654 -144.855 -25.3483 -79.9511 136.056 -125.923 -68.4659 TIMING: 45600 CPU: 119.441, 0.00254834/step Wall: 119.441, 0.00254834/step, 0 hours remaining, 201.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45600 388.0323 1132.0507 1788.3677 59.2339 -260089.1153 29896.9865 83.6783 0.0000 15297.5212 -211443.2448 132.4318 -226740.7660 -211393.1743 132.5527 -94.3636 -58.9475 534946.8030 -2.3680 -2.3143 TCL: Setting parameter langevintemp to 135 TCL: Setting parameter langevinpistontemp to 135 TCL: Running for 600 steps PRESSURE: 45600 112.236 -210.563 20.491 -271.318 -63.8815 2.90079 45.5155 -6.06906 -335.635 GPRESSURE: 45600 75.6603 -206.108 10.7388 -279.563 1.19532 58.955 66.6279 17.6567 -252.711 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 388.0323 1132.0507 1788.3677 59.2339 -260089.1155 29896.9865 83.6783 0.0000 15297.0667 -211443.6996 132.4279 -226740.7662 -211397.9990 132.4279 -95.7603 -58.6185 534946.8030 -95.7603 -58.6185 PRESSURE: 45640 16.8601 -26.091 -118.288 -62.0419 -107.767 -74.5178 -81.5129 -50.2017 42.0001 GPRESSURE: 45640 48.229 -4.09559 -109.959 -71.6485 -50.3179 -57.2645 -44.8695 16.7978 65.7718 PRESSAVG: 45640 58.0923 -69.1833 -27.9663 -117.405 -57.6247 58.787 -0.409312 76.6364 -41.0396 GPRESSAVG: 45640 58.6617 -72.196 -21.172 -114.005 -59.8361 58.1833 -5.22382 76.8699 -39.6996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45640 CPU: 119.549, 0.00255271/step Wall: 119.549, 0.00255271/step, 0.000397089 hours remaining, 201.898438 MB of memory in use. ENERGY: 45640 348.5490 1155.9522 1791.3920 57.7672 -260134.3539 29874.3454 86.3531 0.0000 15378.2741 -211441.7208 133.1309 -226819.9949 -211396.8941 132.9174 -16.3023 21.2277 535035.9479 -13.5240 -13.6246 PRESSURE: 45680 -144.841 28.8712 46.3939 -14.6577 -20.1183 -107.378 102.643 -94.9329 -119.354 GPRESSURE: 45680 -85.4383 -7.37264 12.3288 24.6031 -32.257 -112.228 98.03 -49.1405 -62.2054 PRESSAVG: 45680 -7.18954 27.7165 0.324109 -3.79868 60.189 -7.22961 39.3644 12.7404 -4.21275 GPRESSAVG: 45680 -7.52242 25.8587 -4.71379 -3.30705 61.5099 -10.082 44.1737 15.5555 -4.69826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45680 CPU: 119.651, 0.00255032/step Wall: 119.651, 0.00255033/step, 0.00036838 hours remaining, 201.898438 MB of memory in use. ENERGY: 45680 375.9510 1151.6838 1775.9034 61.3423 -259960.4758 29723.9433 86.6174 0.0000 15328.1962 -211456.8384 132.6974 -226785.0346 -211408.3888 132.8145 -94.7709 -59.9669 535555.8949 16.2622 16.4297 PRESSURE: 45720 -35.3639 -57.6375 13.1455 -38.0388 -51.6006 -13.365 101.388 -16.4445 -6.57511 GPRESSURE: 45720 -1.53306 -29.4363 61.6645 -65.0707 -20.9703 -15.9271 117.351 -22.866 34.7481 PRESSAVG: 45720 13.6552 -2.59623 16.2683 -18.9562 -94.0812 -17.3309 90.134 -15.9073 70.6675 GPRESSAVG: 45720 14.8959 -8.94523 20.9959 -12.2205 -93.5667 -9.46937 85.1943 -18.3143 69.5927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45720 CPU: 119.753, 0.00255833/step Wall: 119.753, 0.00255833/step, 0.000341111 hours remaining, 201.898438 MB of memory in use. ENERGY: 45720 359.1298 1147.7436 1774.3565 57.9009 -259912.7275 29714.0717 84.8082 0.0000 15314.7411 -211459.9756 132.5809 -226774.7167 -211415.6181 132.4584 -31.1799 4.0816 535516.4000 -3.2528 -3.0260 PRESSURE: 45760 -8.51524 -57.0415 -184.284 -19.0231 -273.637 27.0508 -92.8628 19.8226 -146.284 GPRESSURE: 45760 63.9563 -91.784 -160.8 -22.8365 -249.844 52.1888 -145.453 -41.3644 -134.839 PRESSAVG: 45760 80.0042 -70.4305 -54.1571 -44.1609 23.306 19.1796 34.9713 21.297 -125.136 GPRESSAVG: 45760 83.436 -67.87 -60.0718 -40.4269 24.6925 19.1107 37.1649 24.4152 -130.224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45760 CPU: 119.856, 0.00255577/step Wall: 119.856, 0.00255577/step, 0.000312372 hours remaining, 201.898438 MB of memory in use. ENERGY: 45760 367.6146 1158.2235 1770.7441 54.1347 -259861.1183 29652.7809 89.1740 0.0000 15335.7696 -211432.6769 132.7629 -226768.4465 -211381.8852 132.6472 -142.8120 -106.9087 535370.7896 -7.2751 -7.3651 PRESSURE: 45800 175.902 -189.235 -83.8392 -164.721 -167.768 131.102 -22.3114 124.609 -40.0405 GPRESSURE: 45800 189.423 -135.937 -51.497 -243.573 -82.9287 121.467 -47.0123 161.44 -25.0389 PRESSAVG: 45800 67.1573 -84.301 -20.7603 -46.9656 -74.6797 69.6702 53.5055 58.8179 -44.9195 GPRESSAVG: 45800 65.7092 -76.4866 -17.6302 -60.1325 -76.9109 66.4312 54.746 61.886 -41.3127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45800 CPU: 119.958, 0.002545/step Wall: 119.958, 0.002545/step, 0.000282778 hours remaining, 201.898438 MB of memory in use. ENERGY: 45800 349.8678 1142.8458 1773.4604 57.8441 -259909.2233 29776.7062 83.9759 0.0000 15297.9382 -211426.5848 132.4354 -226724.5230 -211381.0530 132.2836 -10.6355 27.1518 535584.6679 -17.4806 -17.5048 PRESSURE: 45840 55.8291 -17.8245 -175.959 -28.7457 83.3851 -0.0900995 -195.068 2.49223 49.8191 GPRESSURE: 45840 94.6504 23.0486 -204.8 -28.4234 147.511 3.72258 -173.649 -54.1972 52.4133 PRESSAVG: 45840 140.55 -18.5078 -80.2506 -12.4903 -144.53 72.7659 -55.1433 70.2825 -16.5043 GPRESSAVG: 45840 140.397 -21.5024 -80.706 -9.95095 -144.63 71.3124 -59.1291 69.2533 -16.7538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45840 CPU: 120.06, 0.00255423/step Wall: 120.06, 0.00255423/step, 0.000255423 hours remaining, 201.898438 MB of memory in use. ENERGY: 45840 346.7605 1140.8957 1784.2679 56.8131 -260025.5334 29907.7306 80.6047 0.0000 15254.7510 -211453.7100 132.0616 -226708.4610 -211408.6351 132.3428 63.0111 98.1917 535485.5686 -6.8281 -6.9957 PRESSURE: 45880 -33.9411 -52.5694 -123.708 -95.7599 -184.562 22.0372 -170.335 37.5772 111.21 GPRESSURE: 45880 -17.3636 -3.90656 -160.726 -77.6278 -136.435 -19.1479 -107.33 85.4616 159.126 PRESSAVG: 45880 72.924 16.2131 -91.5355 -15.1597 -61.5211 -29.9883 -128.335 -19.4158 19.8781 GPRESSAVG: 45880 71.4629 14.2731 -89.1936 -8.55649 -58.7106 -33.2548 -124.623 -19.8181 18.6116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45880 CPU: 120.162, 0.00256508/step Wall: 120.162, 0.00256508/step, 0.000228007 hours remaining, 201.898438 MB of memory in use. ENERGY: 45880 358.5488 1152.5771 1776.6838 57.4550 -260067.8054 29838.7599 83.4511 0.0000 15346.1765 -211454.1531 132.8530 -226800.3297 -211406.4536 132.3761 -35.7644 1.7757 535537.8612 10.4270 10.4546 PRESSURE: 45920 113.015 35.0487 -62.2573 5.85711 -143.376 90.7754 -129.539 135.696 -227.416 GPRESSURE: 45920 133.498 23.6877 -111.028 -13.5066 -115.24 120.872 -155.549 73.5139 -159.939 PRESSAVG: 45920 76.2801 -69.4323 -49.0027 -97.7863 -118.25 32.3615 -106.791 62.721 95.7194 GPRESSAVG: 45920 72.1301 -65.5292 -57.0685 -106.871 -118.431 39.2409 -102.72 59.0005 99.8954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45920 CPU: 120.264, 0.00254136/step Wall: 120.264, 0.00254136/step, 0.000197662 hours remaining, 201.898438 MB of memory in use. ENERGY: 45920 365.9925 1142.4580 1764.8317 51.5088 -259773.5516 29625.8236 80.1848 0.0000 15327.3847 -211415.3675 132.6903 -226742.7523 -211367.0370 132.8843 -85.9253 -47.2271 535766.5328 17.9164 17.8648 PRESSURE: 45960 23.4706 -92.9939 20.3914 -113.205 -54.1806 -47.6407 -73.6466 15.414 -87.2466 GPRESSURE: 45960 71.4733 -41.2922 64.0956 -118.976 4.48814 -47.9034 -73.892 -4.75815 -77.4219 PRESSAVG: 45960 67.0956 0.0391563 -93.6596 -28.9895 -100.249 34.5065 -178.96 86.2758 -27.1933 GPRESSAVG: 45960 70.99 -6.1417 -89.2743 -22.4605 -100.009 25.4682 -185.938 88.3339 -30.4465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45960 CPU: 120.366, 0.00253961/step Wall: 120.366, 0.00253961/step, 0.000169308 hours remaining, 201.898438 MB of memory in use. ENERGY: 45960 353.8917 1172.9914 1768.3247 59.0745 -259931.8128 29752.0814 82.7476 0.0000 15330.7630 -211411.9385 132.7196 -226742.7015 -211363.0045 132.6596 -39.3189 -0.4868 535272.1992 -20.1156 -19.8219 PRESSURE: 46000 -93.867 7.42745 -9.08969 19.7791 -131.455 -49.1725 -60.9795 36.9817 -226.147 GPRESSURE: 46000 -8.61495 18.9639 39.4347 69.4729 -132.152 -43.8911 -119.86 60.0672 -197.226 PRESSAVG: 46000 77.2258 -75.9443 19.0115 -77.003 12.1759 -39.1923 -52.3936 40.1689 -61.3181 GPRESSAVG: 46000 79.2381 -68.3436 22.117 -83.2727 9.93333 -29.528 -52.8732 36.5869 -61.8799 TIMING: 46000 CPU: 120.469, 0.00258218/step Wall: 120.469, 0.00258217/step, 0.000143454 hours remaining, 201.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46000 362.2248 1143.3731 1771.6566 53.2034 -259846.2467 29669.8264 81.9287 0.0000 15360.6627 -211403.3711 132.9784 -226764.0338 -211356.5245 132.6756 -150.4896 -112.6640 535613.2959 9.3612 9.0972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46040 86.0204 -146.536 -59.7306 -125.465 -43.6731 -42.0672 -83.1215 63.7179 -125.166 GPRESSURE: 46040 123.086 -138.209 -20.1773 -103.325 8.94993 -85.0429 -128.516 47.4111 -114.493 PRESSAVG: 46040 71.3301 -45.6933 -36.2025 -25.8781 -28.5442 12.2157 -70.1413 105.616 -66.4144 GPRESSAVG: 46040 71.5344 -52.7368 -40.7293 -21.1188 -30.8968 9.49659 -72.1208 102.405 -64.1519 TIMING: 46040 CPU: 120.615, 0.00364321/step Wall: 120.615, 0.00364321/step, 0.00016192 hours remaining, 201.898438 MB of memory in use. ENERGY: 46040 373.1964 1120.2127 1787.5340 46.6986 -259998.6851 29787.8444 84.0880 0.0000 15354.7189 -211444.3919 132.9270 -226799.1108 -211394.1628 132.6727 -27.6064 5.8477 534870.1915 -7.8762 -7.8381 PRESSURE: 46080 162.302 45.217 110.962 33.4434 -76.8936 -25.9791 111.646 43.1899 -15.9684 GPRESSURE: 46080 177.444 57.9207 140.815 25.2586 -19.0857 45.656 72.3647 41.1963 10.7696 PRESSAVG: 46080 122.181 -47.2065 9.11364 -39.6754 -35.1556 -96.7865 -2.60035 2.10405 -49.8623 GPRESSAVG: 46080 124.135 -38.8084 12.3995 -42.6774 -33.3291 -104.133 -5.85485 14.1019 -53.3868 TIMING: 46080 CPU: 120.716, 0.00254325/step Wall: 120.716, 0.00254325/step, 8.47749e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 46080 374.0595 1181.5858 1772.7500 61.3195 -260079.7720 29817.5911 85.5943 0.0000 15348.9452 -211437.9267 132.8770 -226786.8719 -211392.5577 132.5465 23.1468 56.3760 534961.7930 12.3878 12.4732 PRESSURE: 46120 3.93703 35.0953 -8.21067 -17.4871 -242.928 -74.0383 24.362 -69.0615 44.294 GPRESSURE: 46120 28.0988 51.299 0.509673 -18.0997 -175.499 -113.757 40.7315 -66.8716 62.3395 PRESSAVG: 46120 101.678 14.7104 70.8684 -13.2471 -136.199 -36.1118 88.3632 -3.89113 -2.90545 GPRESSAVG: 46120 100.715 6.71589 68.9774 -6.78761 -134.934 -33.6253 98.1979 -9.04514 -3.43276 TIMING: 46120 CPU: 120.818, 0.00254369/step Wall: 120.818, 0.00254369/step, 5.65264e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 46120 351.1328 1158.2552 1784.0739 54.2952 -259946.1042 29738.5862 84.5661 0.0000 15342.2582 -211432.9366 132.8191 -226775.1948 -211387.0433 132.3919 -64.8990 -28.3536 534856.8710 -12.4755 -12.5506 PRESSURE: 46160 -43.1321 37.8981 30.373 -12.2934 -54.3228 -58.3048 104.362 -106.755 -61.9183 GPRESSURE: 46160 -33.5959 84.5264 0.530857 0.425808 -25.7771 -43.1094 116.012 -82.9826 16.7878 PRESSAVG: 46160 79.1564 37.8994 -9.41953 -20.2495 -113.193 -68.9535 45.3096 -85.2527 -14.2822 GPRESSAVG: 46160 78.9439 41.9835 -6.33868 -27.8184 -112.491 -68.1977 43.273 -87.1558 -15.0411 TIMING: 46160 CPU: 120.919, 0.00253491/step Wall: 120.919, 0.00253491/step, 2.81657e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 46160 369.2319 1171.7154 1764.0777 59.6926 -259969.5667 29701.5268 84.1132 0.0000 15395.1332 -211424.0758 133.2769 -226819.2090 -211378.0015 132.6130 -53.1244 -14.1950 535161.7692 -16.1062 -16.1961 PRESSURE: 46200 -239.929 -32.327 -31.9365 -43.0621 -317.7 52.5434 11.0815 14.5655 -348.901 GPRESSURE: 46200 -204.713 -108.117 56.9654 51.6676 -268.697 60.4254 -52.6613 -12.4142 -316.189 PRESSAVG: 46200 7.568 2.86556 -10.9253 -23.394 -67.4053 -95.3992 55.0715 -147.4 35.5465 GPRESSAVG: 46200 3.82821 1.79089 -9.68275 -15.4987 -67.0874 -98.8385 50.4578 -144.585 38.4582 TIMING: 46200 CPU: 121.021, 0.00254483/step Wall: 121.021, 0.00254483/step, 0 hours remaining, 201.898438 MB of memory in use. ENERGY: 46200 374.1426 1170.2627 1772.8057 53.2284 -259617.6252 29448.2311 79.8029 0.0000 15322.8818 -211396.2700 132.6514 -226719.1518 -211351.0614 132.8018 -302.1768 -263.1994 536043.3663 -8.0969 -8.2670 TCL: Setting parameter langevintemp to 136 TCL: Setting parameter langevinpistontemp to 136 TCL: Running for 600 steps PRESSURE: 46200 -238.794 -35.2877 -31.8469 -46.0225 -316.752 53.6985 11.1712 15.7204 -347.59 GPRESSURE: 46200 -204.812 -108.24 56.7524 51.5449 -269.204 60.5566 -52.8742 -12.2832 -316.457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 46200 374.1426 1170.2627 1772.8057 53.2284 -259617.6261 29448.2311 79.8029 0.0000 15322.4223 -211396.7305 132.6474 -226719.1528 -211348.4198 132.6474 -301.0451 -263.4912 536043.3663 -301.0451 -263.4912 PRESSURE: 46240 -261.862 -55.4123 88.09 -56.1169 57.4732 -70.1245 104.234 -84.6229 -169.02 GPRESSURE: 46240 -209.736 -55.1076 68.8936 -107.437 77.7932 -57.4828 111.724 -53.9864 -122.96 PRESSAVG: 46240 19.0927 -55.1312 55.6099 -64.0158 84.5028 -10.6228 90.1831 -37.0464 -49.7366 GPRESSAVG: 46240 15.8462 -58.6016 46.7682 -65.7218 88.6853 -11.9314 96.4575 -44.0144 -50.8087 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46240 CPU: 121.129, 0.00255045/step Wall: 121.129, 0.00255045/step, 0.000396737 hours remaining, 201.898438 MB of memory in use. ENERGY: 46240 377.0729 1128.7492 1782.1441 54.3767 -259802.3481 29622.0061 80.2828 0.0000 15350.6871 -211407.0292 132.8921 -226757.7163 -211356.9855 132.8286 -124.4696 -84.9679 535204.6059 17.9530 17.9076 PRESSURE: 46280 41.2819 12.004 -45.3826 44.7845 -179.068 -29.8657 -92.7147 -39.0736 -53.3901 GPRESSURE: 46280 55.9755 -31.8852 -36.048 -23.2632 -118.666 -19.8151 -70.922 -38.3118 -7.56448 PRESSAVG: 46280 12.3353 -74.1557 19.6363 -49.629 -27.2159 -52.2692 -2.19872 -60.1543 -36.1396 GPRESSAVG: 46280 16.9297 -74.5201 26.123 -53.4444 -30.8527 -52.5687 1.5979 -53.3611 -36.3984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46280 CPU: 121.231, 0.00255883/step Wall: 121.231, 0.00255883/step, 0.000369609 hours remaining, 201.898438 MB of memory in use. ENERGY: 46280 373.3772 1150.2685 1766.3522 57.0368 -259797.7144 29627.1910 81.7862 0.0000 15305.8237 -211435.8789 132.5037 -226741.7026 -211385.6017 132.4316 -63.7255 -23.4183 535095.4654 -17.0067 -16.7738 PRESSURE: 46320 -86.2686 -92.9228 -57.5529 -61.6293 -62.5422 113.79 -91.6102 96.7079 -46.4334 GPRESSURE: 46320 -22.0516 -76.8038 -68.7347 -74.4502 -51.2021 102.35 -86.848 93.1196 -6.01374 PRESSAVG: 46320 125.839 -6.82774 15.9985 32.4404 -4.12038 23.4368 -25.1235 8.05964 -112.42 GPRESSAVG: 46320 126.186 0.740424 14.8306 29.2724 -3.28135 39.8544 -29.1274 -3.75055 -113.198 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46320 CPU: 121.333, 0.00255017/step Wall: 121.333, 0.00255017/step, 0.000340023 hours remaining, 201.898438 MB of memory in use. ENERGY: 46320 360.0114 1159.0813 1759.5693 59.0034 -259878.3748 29749.5075 84.0386 0.0000 15288.1627 -211419.0006 132.3508 -226707.1633 -211370.0221 132.7618 -65.0814 -26.4225 535259.8381 3.0996 3.2353 PRESSURE: 46360 -51.052 -109.765 -133.336 -56.8681 -63.6149 -66.6219 -137.554 -54.1104 104.06 GPRESSURE: 46360 -53.6784 -87.0366 -155.914 -68.2522 -2.16875 -84.2197 -92.0085 -12.5817 156.508 PRESSAVG: 46360 8.1002 -124.137 -77.4604 -88.4844 -96.8111 -7.33956 -104.849 -9.46193 71.8575 GPRESSAVG: 46360 11.0673 -131.401 -79.9617 -81.8415 -102.789 -17.3336 -105.544 4.55871 74.9857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46360 CPU: 121.435, 0.00254703/step Wall: 121.435, 0.00254703/step, 0.000311304 hours remaining, 201.898438 MB of memory in use. ENERGY: 46360 356.8733 1141.6440 1789.6257 53.0245 -259871.5944 29743.4389 88.1175 0.0000 15270.6078 -211428.2628 132.1988 -226698.8705 -211383.1762 132.6362 -3.5356 33.5535 535377.2445 -5.6178 -5.5785 PRESSURE: 46400 44.7343 -89.1025 -13.6359 -92.3975 -159.644 123.84 -16.9929 166.698 66.5573 GPRESSURE: 46400 66.277 3.18185 -9.56268 -130.166 -81.3642 129.364 -20.9052 128.121 77.5037 PRESSAVG: 46400 77.7632 -89.5633 -35.5444 -63.9304 -28.8715 36.93 -40.9792 68.6922 -17.8763 GPRESSAVG: 46400 75.7651 -89.5054 -30.6869 -63.7543 -22.2246 32.932 -45.7409 66.4604 -22.9554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46400 CPU: 121.538, 0.00255539/step Wall: 121.538, 0.00255539/step, 0.000283932 hours remaining, 201.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46400 362.4776 1146.5144 1783.5889 55.5061 -260084.3256 29866.6323 88.8495 0.0000 15362.9716 -211417.7850 132.9984 -226780.7565 -211371.0726 132.6601 -16.1174 20.8055 534992.1064 10.3385 10.1951 PRESSURE: 46440 99.0647 -79.7817 16.5913 -121.011 96.2452 -87.9792 39.2942 -21.7913 7.44888 GPRESSURE: 46440 164.766 -54.7058 -8.94168 -144.643 104.855 -86.6927 4.04778 -82.2192 47.2408 PRESSAVG: 46440 5.79545 -77.3973 -13.8 -98.3138 -50.887 -11.2551 0.893815 53.1725 32.3178 GPRESSAVG: 46440 4.31539 -74.9962 -17.4582 -99.8732 -53.4186 -7.62915 0.0141374 50.9327 37.531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46440 CPU: 121.639, 0.00254443/step Wall: 121.639, 0.00254443/step, 0.000254443 hours remaining, 201.898438 MB of memory in use. ENERGY: 46440 355.8052 1144.1839 1771.2394 54.0770 -260014.5148 29912.4911 85.1347 0.0000 15295.6364 -211395.9470 132.4155 -226691.5834 -211348.0598 132.6206 67.5862 105.6206 534983.2560 -4.2579 -3.8574 PRESSURE: 46480 97.7977 -37.9286 12.6216 -67.3252 -236.323 -22.7301 71.2075 -39.2485 -111.81 GPRESSURE: 46480 144.049 -85.196 -20.9093 -10.473 -195.424 -31.2245 68.6149 -65.0334 -99.5936 PRESSAVG: 46480 141.39 -3.10826 -25.8177 -42.4691 -85.3341 -100.465 11.4848 -75.3876 -92.7701 GPRESSAVG: 46480 143.707 -8.78535 -24.2296 -37.5592 -85.0818 -104.653 13.5845 -77.7138 -96.2069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46480 CPU: 121.741, 0.00253982/step Wall: 121.741, 0.00253982/step, 0.000225761 hours remaining, 201.898438 MB of memory in use. ENERGY: 46480 357.2966 1152.8800 1780.6103 54.2733 -259870.7824 29677.1152 83.2963 0.0000 15368.3551 -211396.9557 133.0450 -226765.3108 -211349.1800 132.8610 -83.4450 -50.3230 535187.3477 -12.2380 -12.5274 PRESSURE: 46520 -66.5286 29.6744 -78.9643 -43.4163 -59.4088 -139.545 21.3024 -223.275 -152.125 GPRESSURE: 46520 -43.1039 34.1747 -107.133 -72.8758 -24.2714 -131.586 64.9682 -173.076 -109.243 PRESSAVG: 46520 76.6846 -102.404 -7.11643 -150.606 -17.1743 -34.3501 79.5888 -88.1345 -34.3168 GPRESSAVG: 46520 79.7422 -103.123 -13.7539 -152.852 -16.6553 -27.1018 83.8972 -89.4662 -37.3537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46520 CPU: 121.843, 0.0025427/step Wall: 121.843, 0.0025427/step, 0.000197766 hours remaining, 201.898438 MB of memory in use. ENERGY: 46520 374.5469 1143.2746 1778.7413 56.2242 -259913.7136 29643.3790 85.2780 0.0000 15386.0968 -211446.1727 133.1986 -226832.2695 -211398.2580 132.8955 -92.6874 -58.8728 534956.4614 8.3978 8.5777 PRESSURE: 46560 296.134 -152.747 -95.2644 -199.085 -233.816 -33.0127 12.0824 -138.714 -73.2874 GPRESSURE: 46560 314.609 -183.97 -153.284 -207.042 -186.184 31.705 6.29384 -142.266 -40.0603 PRESSAVG: 46560 59.0339 -33.031 -35.0846 -105.856 42.4464 25.6587 60.9561 -73.1378 -112.729 GPRESSAVG: 46560 56.2972 -27.0835 -34.6965 -111.811 45.8422 19.3139 62.3411 -69.6582 -112.54 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46560 CPU: 121.945, 0.00255931/step Wall: 121.945, 0.00255931/step, 0.000170621 hours remaining, 201.898438 MB of memory in use. ENERGY: 46560 361.6183 1150.7410 1779.9027 55.1977 -259919.6776 29797.7588 83.7222 0.0000 15276.3280 -211414.4088 132.2483 -226690.7369 -211367.4589 132.7647 -3.6566 29.4547 534778.2254 -3.7497 -3.4670 PRESSURE: 46600 -159.733 -3.38072 -65.7015 -1.77476 -172.908 -6.46973 -54.0081 -111.409 -98.0218 GPRESSURE: 46600 -141.626 -36.9014 -11.1429 38.4786 -85.4109 -23.8992 -45.7871 -89.4919 -95.889 PRESSAVG: 46600 135.692 -142.477 -79.3837 -158.15 -31.3534 -67.1088 -15.8541 -169.813 -38.1578 GPRESSAVG: 46600 133.242 -147.147 -72.7525 -152.65 -34.5374 -61.676 -20.8614 -171.045 -33.3286 TIMING: 46600 CPU: 122.047, 0.00255167/step Wall: 122.047, 0.00255167/step, 0.00014176 hours remaining, 201.898438 MB of memory in use. ENERGY: 46600 372.6989 1152.4458 1757.9366 59.8520 -259869.6861 29651.4068 87.1113 0.0000 15363.1999 -211425.0349 133.0004 -226788.2348 -211378.6212 132.9555 -143.5544 -107.6421 534981.5681 22.0603 21.7920 PRESSURE: 46640 263.207 -29.3497 114.549 -24.2083 55.3509 -71.493 53.0974 -141.632 -42.7544 GPRESSURE: 46640 315.498 12.9517 203.45 -11.5777 49.9096 -44.5261 -33.0966 -186.39 25.9447 PRESSAVG: 46640 82.6299 -30.9179 -17.3975 -17.6356 -48.9604 16.183 -43.655 -82.3898 -71.2682 GPRESSAVG: 46640 84.3545 -33.9339 -16.2743 -17.5253 -50.9866 10.2074 -41.801 -80.0032 -70.2809 TIMING: 46640 CPU: 122.149, 0.00254609/step Wall: 122.149, 0.00254609/step, 0.00011316 hours remaining, 201.898438 MB of memory in use. ENERGY: 46640 363.9871 1160.7587 1781.2366 58.3600 -260219.4498 29986.3208 89.0957 0.0000 15358.0412 -211421.6497 132.9557 -226779.6910 -211375.2405 133.1376 91.9345 130.4509 534148.3286 -12.5329 -12.3043 PRESSURE: 46680 -92.3306 54.5518 4.00553 3.71531 -229.037 -40.5363 -30.1114 -41.4097 -40.4108 GPRESSURE: 46680 -53.5871 91.3951 -10.9577 5.84149 -190.368 -24.6069 -89.6035 -54.5576 4.51958 PRESSAVG: 46680 105.597 -16.7448 44.6209 -42.3075 -47.5086 -2.87949 -17.2021 -36.0778 -37.3303 GPRESSAVG: 46680 104.249 -5.8233 38.0401 -45.4658 -45.9351 -2.81928 -12.5867 -37.7662 -37.2182 TIMING: 46680 CPU: 122.251, 0.00255817/step Wall: 122.251, 0.00255817/step, 8.52722e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 46680 369.3270 1125.4847 1786.5364 57.5799 -259952.8903 29688.4461 84.9103 0.0000 15448.8333 -211391.7726 133.7417 -226840.6059 -211344.5808 133.5182 -120.5928 -79.8120 534970.5149 6.9194 7.0318 PRESSURE: 46720 152.897 -34.8769 17.0588 -87.8872 -173.461 -42.7012 94.4334 -6.55911 -126.595 GPRESSURE: 46720 184.891 -20.1434 21.9457 -85.5645 -152.568 -36.9572 136.142 -28.8811 -71.0219 PRESSAVG: 46720 67.1474 36.8102 -46.5995 -12.6322 -48.449 -123.008 -24.3144 -102.308 -57.2163 GPRESSAVG: 46720 68.1448 32.7848 -39.591 -16.8118 -47.7389 -121.549 -29.2121 -98.4866 -57.8503 TIMING: 46720 CPU: 122.354, 0.00256302/step Wall: 122.354, 0.00256302/step, 5.69561e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 46720 371.9495 1139.2301 1775.0504 52.1261 -259712.2050 29681.5603 77.5973 0.0000 15315.5669 -211299.1244 132.5880 -226614.6913 -211245.9260 133.0515 -49.0528 -12.8997 534943.9319 -12.8393 -12.4814 PRESSURE: 46760 111.434 -36.8084 -43.5661 -103.274 -122.021 -205.125 65.9724 -157.841 -23.1305 GPRESSURE: 46760 162.973 -84.8687 -70.0419 -8.96142 -66.772 -236.056 32.4505 -128.944 -16.4942 PRESSAVG: 46760 169.497 -20.4322 -15.8973 -90.2544 -105.111 -135.712 87.3077 -81.0415 -47.5557 GPRESSAVG: 46760 166.518 -17.9086 -22.5789 -88.661 -102.449 -138.995 89.1463 -86.0368 -47.5993 TIMING: 46760 CPU: 122.455, 0.00254458/step Wall: 122.455, 0.00254458/step, 2.82731e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 46760 369.0536 1146.5032 1772.9382 56.0529 -259993.3450 29852.9743 75.3108 0.0000 15451.3100 -211269.2019 133.7632 -226720.5119 -211217.5240 133.2698 -11.2389 26.5689 534912.2285 5.6098 5.4898 PRESSURE: 46800 211.418 -71.919 -13.6835 -146.688 3.86556 62.1307 103.982 34.6056 -44.2781 GPRESSURE: 46800 259.357 -56.933 -33.0615 -110.78 59.1954 43.5336 112.015 5.44976 -38.8144 PRESSAVG: 46800 93.1543 -15.8991 -75.7259 -83.5839 -159.359 -75.7738 38.6406 -71.6783 57.1008 GPRESSAVG: 46800 99.0191 -17.917 -70.8147 -86.383 -166.713 -71.9015 37.8969 -68.6264 58.2371 TIMING: 46800 CPU: 122.557, 0.00254442/step Wall: 122.557, 0.00254442/step, 0 hours remaining, 201.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46800 354.8113 1147.8798 1773.8948 58.0735 -259834.8849 29801.4619 78.7738 0.0000 15408.0248 -211211.9649 133.3885 -226619.9897 -211162.6361 133.4928 57.0018 93.2459 535136.9508 -3.0348 -3.1522 TCL: Setting parameter langevintemp to 137 TCL: Setting parameter langevinpistontemp to 137 TCL: Running for 600 steps PRESSURE: 46800 212.382 -71.0337 -13.1751 -145.802 4.78948 62.8654 104.49 35.3399 -44.2866 GPRESSURE: 46800 259.385 -56.6512 -33.2416 -110.498 59.3712 43.356 111.835 5.27178 -38.4459 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 354.8113 1147.8798 1773.8948 58.0735 -259834.8855 29801.4620 78.7738 0.0000 15407.5571 -211212.4332 133.3844 -226619.9903 -211165.5493 133.3844 57.6284 93.4368 535136.9508 57.6284 93.4368 PRESSURE: 46840 98.9302 -69.1701 -131.33 -186.271 24.1724 -98.4378 -27.8319 -158.782 -112.763 GPRESSURE: 46840 128.978 -63.8781 -109.325 -212.896 66.6809 -47.595 -40.0265 -156.696 -83.2642 PRESSAVG: 46840 133.546 -31.2684 -16.6546 -124.224 -114.249 -18.0986 93.6 -63.8445 -2.38061 GPRESSAVG: 46840 128.704 -29.2186 -14.4601 -118.235 -107.164 -22.8268 94.3743 -64.1746 -3.98298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46840 CPU: 122.665, 0.00254563/step Wall: 122.665, 0.00254563/step, 0.000395987 hours remaining, 201.898438 MB of memory in use. ENERGY: 46840 362.1750 1146.5501 1783.5497 56.0688 -259845.2199 29782.2259 85.6393 0.0000 15442.3087 -211186.7023 133.6853 -226629.0110 -211135.9364 133.7200 3.4464 37.4647 535370.3499 5.6388 5.8525 PRESSURE: 46880 -98.4834 13.3077 12.4639 -83.0755 -176.869 -65.0374 72.7931 -129.95 -105.476 GPRESSURE: 46880 -43.2062 69.492 -43.8776 -121.026 -153.539 -81.4983 121.5 -163.498 -85.206 PRESSAVG: 46880 94.1217 23.1937 -137.767 -95.3577 -16.7159 -23.8349 -47.9295 -84.989 -78.4306 GPRESSAVG: 46880 95.5894 18.6063 -146.982 -91.3972 -18.3677 -20.1123 -43.6296 -84.3754 -77.8801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46880 CPU: 122.767, 0.00254229/step Wall: 122.767, 0.0025423/step, 0.000367221 hours remaining, 201.898438 MB of memory in use. ENERGY: 46880 372.1769 1168.8709 1782.2510 63.3602 -259644.1299 29564.8165 85.4325 0.0000 15475.1319 -211132.0901 133.9694 -226607.2220 -211083.6540 133.5906 -126.9428 -93.9838 535701.8043 -0.3416 -0.2194 PRESSURE: 46920 161.914 22.2499 9.50993 9.67722 -71.8659 -100.972 -39.6112 -169.178 -24.1801 GPRESSURE: 46920 203.971 55.5798 -133.113 30.0222 -51.1429 -51.6929 -15.6716 -177.368 19.4769 PRESSAVG: 46920 111.969 -44.9924 15.0522 -96.1416 -42.2419 -19.6441 9.5068 -85.5692 10.0584 GPRESSAVG: 46920 112.458 -43.5774 10.6275 -102.346 -43.4291 -19.3662 9.78112 -87.5898 10.6592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46920 CPU: 122.869, 0.00255499/step Wall: 122.869, 0.00255499/step, 0.000340665 hours remaining, 201.898438 MB of memory in use. ENERGY: 46920 365.6314 1130.9848 1782.8444 54.0552 -259730.5006 29704.7005 79.2051 0.0000 15446.0080 -211167.0712 133.7173 -226613.0792 -211119.8456 134.3014 21.9562 57.4350 534727.9251 26.5952 26.5626 PRESSURE: 46960 154.118 -20.1713 110.294 0.96549 -316.139 80.7794 49.5223 14.8952 -46.5324 GPRESSURE: 46960 229.684 91.0803 68.9324 -79.4447 -285.801 161.615 8.39794 -65.224 -32.6249 PRESSAVG: 46960 144.66 -52.3445 76.2349 -50.619 -155.078 -27.7897 13.4363 -101.477 -48.9845 GPRESSAVG: 46960 146.89 -54.4654 80.7218 -51.0403 -151.348 -27.2292 10.6582 -103.1 -53.69 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46960 CPU: 122.971, 0.0025611/step Wall: 122.971, 0.0025611/step, 0.000313023 hours remaining, 201.898438 MB of memory in use. ENERGY: 46960 364.7763 1143.8621 1785.5221 62.8044 -259509.0357 29541.9092 80.2716 0.0000 15403.9468 -211125.9432 133.3532 -226529.8899 -211078.6454 133.8499 -69.5179 -29.5805 535511.8051 -19.8007 -19.3825 PRESSURE: 47000 99.062 -12.404 26.37 20.7926 -98.5695 12.0678 -48.0971 31.5822 -174.297 GPRESSURE: 47000 115.44 31.7796 75.0216 49.4744 -106.615 17.8701 -79.6246 35.2947 -58.9507 PRESSAVG: 47000 140.786 -12.0114 60.0139 14.1252 -78.3134 37.1725 -14.7909 6.93735 -51.4962 GPRESSAVG: 47000 137.168 -3.00161 61.4355 15.5188 -80.4942 33.417 -12.4519 11.66 -44.3014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47000 CPU: 123.075, 0.00259183/step Wall: 123.075, 0.00259183/step, 0.000287981 hours remaining, 201.898438 MB of memory in use. ENERGY: 47000 367.0035 1164.1597 1777.3643 54.6220 -259866.2485 29752.4738 81.3164 0.0000 15559.3343 -211109.9745 134.6984 -226669.3088 -211063.2571 134.2478 -57.9349 -16.7086 535564.2165 3.6587 4.1242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040 -161.609 6.96979 26.3519 13.7837 -7.75726 -13.0463 9.02716 58.3087 -4.12908 GPRESSURE: 47040 -97.2236 89.5333 20.1735 -58.4271 29.1892 27.0583 6.69596 53.7914 13.9212 PRESSAVG: 47040 -7.47269 48.2702 74.7456 78.1255 -110.334 -73.0555 25.8797 -17.8652 94.7216 GPRESSAVG: 47040 -6.84857 43.5814 76.8141 82.1199 -107.287 -67.2331 14.5474 -23.8261 92.04 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47040 CPU: 123.197, 0.00304573/step Wall: 123.197, 0.00304573/step, 0.000304573 hours remaining, 201.898438 MB of memory in use. ENERGY: 47040 388.8683 1167.1672 1784.5577 56.4309 -259671.5152 29714.2280 81.9733 0.0000 15396.6859 -211081.6039 133.2903 -226478.2898 -211032.0104 133.9230 -57.8317 -18.0377 535971.2380 -7.6950 -7.3651 PRESSURE: 47080 -122.824 43.7605 -40.1617 -5.20705 -24.7841 -35.5658 14.4393 24.2443 -120.206 GPRESSURE: 47080 -105.083 144.543 -86.053 -105.256 32.4116 -78.041 62.9196 43.5788 -80.6712 PRESSAVG: 47080 48.7006 37.226 13.3592 12.0695 38.7073 -11.0807 36.5476 53.4 -64.1945 GPRESSAVG: 47080 47.0132 34.2077 10.7397 11.8305 38.3021 -12.5381 43.5871 54.5904 -62.7036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47080 CPU: 123.299, 0.00255972/step Wall: 123.299, 0.00255972/step, 0.00022753 hours remaining, 201.898438 MB of memory in use. ENERGY: 47080 362.2682 1128.1579 1785.8192 58.1724 -259834.8101 29736.5080 86.0423 0.0000 15531.7732 -211146.0689 134.4598 -226677.8421 -211101.1049 134.1644 -89.2712 -51.1144 535675.2326 7.7378 7.5372 PRESSURE: 47120 166.547 76.6839 138.323 -28.8554 101.162 69.9474 233.37 92.0894 218.067 GPRESSURE: 47120 216.961 125.145 128.444 -54.4798 138.648 67.5857 222.898 102.916 238.784 PRESSAVG: 47120 -25.0221 13.2782 18.4499 -53.4107 4.24665 5.30362 98.309 47.4825 -7.52834 GPRESSAVG: 47120 -24.5473 23.0903 18.7826 -62.2203 7.04371 4.68959 91.5763 50.1066 -11.0385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47120 CPU: 123.401, 0.00255382/step Wall: 123.401, 0.00255382/step, 0.000198631 hours remaining, 201.898438 MB of memory in use. ENERGY: 47120 358.3993 1154.6422 1779.9821 56.8986 -260034.3566 29960.9839 91.1088 0.0000 15533.8548 -211098.4868 134.4778 -226632.3416 -211050.6308 134.0259 161.9255 198.1311 535499.9939 -9.4346 -9.5140 PRESSURE: 47160 -28.4127 -37.9389 29.3945 -209.408 -64.1987 -37.3204 90.8395 -24.3561 236.186 GPRESSURE: 47160 45.6975 -16.4937 -9.53214 -182.58 -15.9256 -58.499 123.035 18.365 222.365 PRESSAVG: 47160 62.0199 -3.58279 -8.12237 -141.828 -40.1783 5.22528 83.1991 23.9561 12.3615 GPRESSAVG: 47160 63.8506 -16.453 -9.53841 -130.427 -42.9842 7.08613 94.9661 24.5603 12.9493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47160 CPU: 123.504, 0.0025623/step Wall: 123.504, 0.0025623/step, 0.00017082 hours remaining, 201.898438 MB of memory in use. ENERGY: 47160 359.5989 1138.9584 1783.1127 58.9018 -259762.4378 29771.3018 88.1846 0.0000 15450.3280 -211112.0516 133.7547 -226562.3795 -211063.2405 134.2560 47.8581 84.0456 535154.0956 11.4010 11.2719 PRESSURE: 47200 -54.717 40.5183 22.7982 -149.335 1.50812 -52.9696 -11.5059 -34.3053 -257.719 GPRESSURE: 47200 -23.0622 -39.8175 20.7811 -109.202 53.9428 -98.5313 -15.993 -0.453252 -230.325 PRESSAVG: 47200 -44.6729 -56.7317 49.2763 -254.679 2.88777 -46.615 53.9638 -34.1855 -24.8625 GPRESSAVG: 47200 -45.3225 -52.6505 57.651 -254.2 1.81087 -50.6963 46.0578 -34.5076 -22.3464 TIMING: 47200 CPU: 123.606, 0.00255719/step Wall: 123.606, 0.00255719/step, 0.000142066 hours remaining, 201.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47200 370.7700 1159.0441 1770.4132 52.0299 -259535.5270 29609.1055 82.7302 0.0000 15430.3074 -211061.1268 133.5814 -226491.4342 -211011.0744 133.9696 -103.6426 -66.4814 535249.1152 -22.2159 -21.9527 PRESSURE: 47240 -115.648 -89.6767 51.5178 -219.865 -102.537 -11.655 10.9823 22.4855 33.4267 GPRESSURE: 47240 -55.4113 -95.3522 39.0449 -170.886 -112.798 -48.7155 -0.670043 -33.7629 90.797 PRESSAVG: 47240 -31.8448 75.5661 -7.93976 -80.8818 -37.266 3.96358 -50.4692 31.0999 74.235 GPRESSAVG: 47240 -32.2119 74.2939 -14.3686 -86.2973 -41.5907 8.15675 -40.6466 25.7112 77.5396 TIMING: 47240 CPU: 123.708, 0.00254728/step Wall: 123.708, 0.00254728/step, 0.000113212 hours remaining, 201.898438 MB of memory in use. ENERGY: 47240 362.8774 1162.0551 1770.6991 51.6736 -259527.1978 29576.6252 79.9739 0.0000 15474.2768 -211049.0166 133.9620 -226523.2934 -211003.0590 134.1202 -61.5860 -25.8041 535232.7632 1.7081 1.2457 PRESSURE: 47280 81.3784 37.8864 -47.9725 -46.6088 -90.518 52.9278 -67.6189 42.4543 -39.0985 GPRESSURE: 47280 130.868 46.9475 -130.005 -71.65 -32.2493 24.7278 -75.711 60.2394 -39.2756 PRESSAVG: 47280 18.0448 -19.8452 -40.8524 -130.734 -39.976 -85.0221 -73.1842 -74.124 -17.1493 GPRESSAVG: 47280 18.395 -9.07539 -38.9544 -136.339 -37.0975 -86.2879 -77.9775 -74.4206 -19.535 TIMING: 47280 CPU: 123.81, 0.00254267/step Wall: 123.81, 0.00254267/step, 8.47556e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 47280 383.6475 1154.6505 1769.8317 61.1825 -259771.1695 29733.6935 75.0594 0.0000 15532.0524 -211061.0520 134.4622 -226593.1044 -211011.8113 134.5784 -16.0794 19.7810 534682.9190 -13.0268 -12.7458 PRESSURE: 47320 -158.45 -12.8538 -22.2955 -25.7383 19.5298 -41.1534 41.7149 -75.5404 -131.145 GPRESSURE: 47320 -116.947 2.64979 -12.5186 -34.1047 55.0462 18.0361 41.3657 -103.351 -103.668 PRESSAVG: 47320 -16.9298 -17.1655 -7.93825 -65.3586 56.6647 -26.5544 12.813 -49.525 -45.0719 GPRESSAVG: 47320 -16.1254 -27.8869 -5.84435 -54.2324 56.2848 -30.6664 8.51151 -51.1716 -45.9118 TIMING: 47320 CPU: 123.912, 0.00254541/step Wall: 123.912, 0.00254541/step, 5.65647e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 47320 374.2141 1126.2588 1777.8801 53.7912 -259656.1381 29705.3497 79.1140 0.0000 15505.7958 -211033.7345 134.2349 -226539.5303 -210983.2088 134.3520 -90.0218 -55.1895 535006.2118 -1.7790 -1.9175 PRESSURE: 47360 48.5624 -81.7061 -60.0125 -33.1926 -142.274 4.97778 33.9142 -39.2107 -153.662 GPRESSURE: 47360 89.7815 -79.5014 -71.549 -40.0294 -112.155 -18.6567 22.0897 2.05962 -126.92 PRESSAVG: 47360 5.13788 -78.8988 40.028 -59.3476 -10.5865 35.2458 125.826 -5.97712 -62.3973 GPRESSAVG: 47360 4.23948 -77.4538 35.8264 -62.9028 -7.62036 33.6275 139.211 -3.03109 -65.0073 TIMING: 47360 CPU: 124.014, 0.00255681/step Wall: 124.014, 0.00255681/step, 2.8409e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 47360 341.2324 1144.3667 1777.3928 53.0448 -259543.9262 29581.1038 82.4548 0.0000 15528.2843 -211036.0465 134.4296 -226564.3308 -210986.6970 134.3775 -82.4577 -49.7646 535498.7407 -22.6153 -22.7961 PRESSURE: 47400 112.387 -84.7446 28.4742 -51.7647 34.8642 9.12527 48.4366 -27.0284 14.4375 GPRESSURE: 47400 169.872 -119.057 -11.7179 -62.7784 28.6096 13.8745 37.684 9.64147 76.1193 PRESSAVG: 47400 12.1618 -47.9475 -3.47273 1.82477 -9.73344 -0.591464 54.1798 -45.1543 30.9091 GPRESSAVG: 47400 12.2772 -48.5126 -0.550505 -3.85702 -10.0557 1.91807 40.9141 -42.7207 30.904 TIMING: 47400 CPU: 124.116, 0.00254633/step Wall: 124.116, 0.00254633/step, 0 hours remaining, 201.898438 MB of memory in use. ENERGY: 47400 343.6321 1138.4364 1789.5533 53.5379 -259765.8384 29795.5273 84.8478 0.0000 15535.8882 -211024.4154 134.4954 -226560.3036 -210976.6942 134.5514 53.8963 91.5338 534824.4326 11.1125 11.0418 TCL: Setting parameter langevintemp to 138 TCL: Setting parameter langevinpistontemp to 138 TCL: Running for 600 steps PRESSURE: 47400 114.273 -83.5804 27.9163 -50.6008 36.5558 7.4825 47.8789 -28.6715 14.5827 GPRESSURE: 47400 169.793 -119.078 -11.7099 -62.7996 28.5414 13.5535 37.6923 9.32017 76.2525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 47400 343.6321 1138.4364 1789.5533 53.5379 -259765.8394 29795.5272 84.8478 0.0000 15535.4249 -211024.8797 134.4914 -226560.3046 -210977.4781 134.4914 55.1373 91.5289 534824.4326 55.1373 91.5289 PRESSURE: 47440 115.472 -169.458 -103.993 -119.909 146.383 6.54547 -74.5693 -37.7102 -28.2482 GPRESSURE: 47440 129.084 -221.701 -133.382 -81.2295 183.154 -49.6763 -67.4056 30.6858 28.8111 PRESSAVG: 47440 121.168 -141.449 -25.2056 -102.165 15.6283 -37.2189 -9.26523 -66.7217 -77.9503 GPRESSAVG: 47440 122.27 -145.411 -23.0542 -100.864 13.2901 -37.6497 -5.02958 -73.5152 -77.046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47440 CPU: 124.224, 0.00256011/step Wall: 124.224, 0.00256011/step, 0.00039824 hours remaining, 201.898438 MB of memory in use. ENERGY: 47440 384.7018 1159.1216 1765.3377 56.9679 -259858.9198 29861.5116 84.8199 0.0000 15529.1447 -211017.3147 134.4370 -226546.4594 -210967.9059 134.6361 77.8687 113.6831 534787.2883 19.6154 19.5048 PRESSURE: 47480 -37.6933 -96.8111 52.0572 4.48534 -97.3339 -10.7033 148.951 -35.8834 -7.57647 GPRESSURE: 47480 -5.91028 -122.624 103.394 51.1762 -51.9959 11.359 152.06 -23.29 34.3224 PRESSAVG: 47480 2.62752 -102.898 52.0691 -21.7849 7.92776 26.9938 122.878 -14.4146 -55.2003 GPRESSAVG: 47480 2.33939 -94.892 51.5061 -24.5001 9.32263 29.2228 124.2 -1.12303 -56.3467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47480 CPU: 124.326, 0.0025618/step Wall: 124.326, 0.0025618/step, 0.000370038 hours remaining, 201.898438 MB of memory in use. ENERGY: 47480 369.1391 1146.7794 1773.2965 55.9838 -259571.9235 29636.2588 83.7573 0.0000 15498.7053 -211008.0032 134.1735 -226506.7085 -210957.3888 134.2240 -47.5346 -7.8613 535445.9037 -14.8817 -14.8949 PRESSURE: 47520 -185.748 -45.9798 84.3556 26.5165 -131.539 -45.0047 186.241 -38.3335 -13.3119 GPRESSURE: 47520 -144.213 -41.0479 31.8418 24.0744 -58.2784 -62.8877 174.795 -28.8226 -14.9253 PRESSAVG: 47520 9.4138 -94.6825 5.46521 2.36079 -24.2945 -56.5038 101.485 -71.871 32.9782 GPRESSAVG: 47520 6.53769 -95.7139 3.81028 7.92546 -24.2498 -57.452 98.2534 -72.7192 35.6775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47520 CPU: 124.429, 0.0025577/step Wall: 124.429, 0.0025577/step, 0.000341026 hours remaining, 201.898438 MB of memory in use. ENERGY: 47520 364.0897 1151.8624 1763.2986 59.0319 -259583.0467 29599.3416 83.2750 0.0000 15610.4819 -210951.6657 135.1411 -226562.1476 -210899.7153 134.3168 -110.1996 -72.4723 535759.8436 6.0325 5.9885 PRESSURE: 47560 94.0186 -40.053 57.5912 -16.262 11.7039 -209.246 127.731 -141.33 0.447584 GPRESSURE: 47560 127.066 0.156503 15.3661 16.096 58.0976 -155.013 104.875 -185.62 32.7691 PRESSAVG: 47560 8.3501 -31.6557 35.9154 8.69611 -46.2975 -15.8468 131.306 26.6946 46.0526 GPRESSAVG: 47560 10.074 -30.784 31.7731 0.649731 -47.7843 -14.9965 136.706 19.2032 45.7153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47560 CPU: 124.531, 0.00254903/step Wall: 124.531, 0.00254903/step, 0.000311548 hours remaining, 201.898438 MB of memory in use. ENERGY: 47560 358.9542 1140.8622 1779.3905 52.9070 -259843.5594 29836.7720 84.1742 0.0000 15673.3954 -210917.1039 135.6858 -226590.4993 -210867.3668 134.6316 35.3900 72.6441 535309.6493 2.7017 2.6683 PRESSURE: 47600 -66.6314 -78.2083 -37.8619 -82.5281 -71.6998 -46.5732 -78.3612 -1.38898 109.634 GPRESSURE: 47600 -31.0174 -51.2786 -37.6597 -56.2093 -33.0086 -43.5743 -78.8935 -39.8057 148.243 PRESSAVG: 47600 -0.477318 -45.2367 -37.1138 -48.3488 -30.7239 -128.596 -21.0796 -63.8446 7.47936 GPRESSAVG: 47600 -2.56971 -47.8258 -30.8216 -43.0242 -28.4865 -126.687 -33.4474 -61.7156 7.94161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47600 CPU: 124.633, 0.00256099/step Wall: 124.633, 0.00256099/step, 0.000284554 hours remaining, 201.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47600 394.2318 1155.7730 1780.7558 59.2230 -259745.8781 29733.6961 86.6632 0.0000 15662.7701 -210872.7651 135.5938 -226535.5352 -210823.5727 135.2087 -9.5656 28.0725 535569.3660 -7.9073 -7.7049 PRESSURE: 47640 40.4632 -83.6455 -53.6349 -131.936 -157.064 98.7205 -140.283 138.338 -21.1583 GPRESSURE: 47640 48.1525 -113.707 -43.9622 -85.7691 -88.6947 146.613 -201.822 139.357 21.422 PRESSAVG: 47640 -21.2918 -65.7559 106.237 -87.0548 -2.3897 23.1432 36.7082 63.1656 8.34281 GPRESSAVG: 47640 -22.889 -64.5745 102.133 -88.1801 0.724601 24.0953 43.9148 58.8203 7.07361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47640 CPU: 124.735, 0.00254966/step Wall: 124.735, 0.00254966/step, 0.000254966 hours remaining, 201.898438 MB of memory in use. ENERGY: 47640 376.9882 1142.5878 1772.8508 54.7185 -259683.1005 29750.1105 84.9830 0.0000 15707.7586 -210793.1032 135.9833 -226500.8618 -210742.3328 135.2144 -45.9199 -6.3734 535881.1908 -5.1129 -5.0303 PRESSURE: 47680 -202.268 -159.312 62.253 -207.881 -43.4155 23.8978 18.8497 36.836 -27.0816 GPRESSURE: 47680 -143.321 -193.69 106.848 -161.229 11.7949 -27.9278 -87.5614 71.2476 -27.4212 PRESSAVG: 47680 -41.3546 -28.218 -57.4818 -83.1786 -10.682 -18.5267 -132.846 10.4998 60.1305 GPRESSAVG: 47680 -38.4748 -28.0714 -54.9734 -83.5192 -12.9177 -21.7935 -135.04 13.7628 59.9086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47680 CPU: 124.837, 0.00255888/step Wall: 124.837, 0.00255888/step, 0.000227456 hours remaining, 201.898438 MB of memory in use. ENERGY: 47680 391.3144 1173.7913 1766.4491 57.7558 -259503.0456 29647.6178 80.0528 0.0000 15637.4681 -210748.5963 135.3748 -226386.0644 -210700.0386 135.4766 -90.9218 -52.9825 536112.3942 2.6980 2.8387 PRESSURE: 47720 9.65408 -112.747 39.0849 -154.791 -174.784 -42.3682 34.0607 -75.1052 110.3 GPRESSURE: 47720 47.2591 -96.1856 32.7578 -105.202 -163.509 -108.548 15.6495 -23.5155 171.577 PRESSAVG: 47720 138.554 -35.3895 -26.8808 -77.6439 -73.46 -44.8205 -48.7431 -54.3202 18.5381 GPRESSAVG: 47720 141.429 -28.853 -25.8053 -82.0343 -77.2994 -48.2471 -44.6936 -50.5249 19.5684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47720 CPU: 124.94, 0.00255688/step Wall: 124.94, 0.00255688/step, 0.000198868 hours remaining, 201.898438 MB of memory in use. ENERGY: 47720 391.5873 1136.8986 1766.9399 62.9880 -259560.2759 29657.2449 81.6789 0.0000 15709.8832 -210753.0552 136.0017 -226462.9383 -210702.2386 135.5129 -18.2768 18.4423 535181.6012 27.8775 27.8993 PRESSURE: 47760 61.0397 -118.738 51.7605 -184.131 -126.296 -147.02 119.18 -216.084 3.56357 GPRESSURE: 47760 21.476 -35.5152 37.0614 -252.001 -33.2859 -114.42 120.775 -229.896 60.0816 PRESSAVG: 47760 26.9247 -50.8944 36.9452 -100.83 -111.267 -22.0842 70.2916 -77.4172 71.801 GPRESSAVG: 47760 24.2883 -55.3791 29.9599 -97.051 -107.35 -16.6524 68.8415 -87.3552 71.1443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47760 CPU: 125.042, 0.00255116/step Wall: 125.042, 0.00255116/step, 0.000170078 hours remaining, 201.898438 MB of memory in use. ENERGY: 47760 370.5705 1099.2934 1780.7896 54.0146 -259428.7306 29657.2821 84.9536 0.0000 15641.3206 -210740.5062 135.4081 -226381.8268 -210689.4978 135.4615 -20.5642 16.0906 535267.1360 -4.1804 -3.9723 PRESSURE: 47800 106.986 49.9745 57.1202 2.15439 80.9958 37.9181 165.638 -12.96 68.2985 GPRESSURE: 47800 183.727 65.8149 107.472 -0.398752 125.675 49.7578 103.668 -28.084 59.374 PRESSAVG: 47800 60.2416 -12.9667 40.2437 -70.3252 -54.5697 -83.7091 137.705 -147.087 23.062 GPRESSAVG: 47800 63.7692 -11.4918 50.4949 -68.0424 -57.3839 -89.7884 133.37 -133.91 23.4133 TIMING: 47800 CPU: 125.143, 0.00253823/step Wall: 125.143, 0.00253824/step, 0.000141013 hours remaining, 201.898438 MB of memory in use. ENERGY: 47800 374.9182 1137.5271 1762.5653 54.4601 -259798.5389 29823.9766 82.7300 0.0000 15793.6488 -210768.7126 136.7268 -226562.3615 -210719.6200 135.9655 85.4269 122.9252 534795.2056 9.5780 9.9329 PRESSURE: 47840 0.403906 -73.019 66.2962 -112.392 -154.402 -78.673 167.705 -81.8603 -221.452 GPRESSURE: 47840 20.4222 -86.1081 53.0713 -116.39 -106.764 -28.4578 124.779 -128.161 -180.715 PRESSAVG: 47840 49.6158 -11.5033 102.106 -69.6798 -80.217 -3.02648 205.25 -29.4422 33.3066 GPRESSAVG: 47840 47.1278 -21.8281 99.4401 -65.769 -77.4999 5.28313 204.626 -40.5475 33.2124 TIMING: 47840 CPU: 125.245, 0.00254519/step Wall: 125.245, 0.00254519/step, 0.000113119 hours remaining, 201.898438 MB of memory in use. ENERGY: 47840 372.2408 1163.6693 1776.2065 49.5425 -259361.8836 29513.5697 88.5964 0.0000 15617.5974 -210780.4610 135.2027 -226398.0584 -210735.0365 135.7812 -125.1499 -89.0190 535201.9418 0.9018 0.9468 PRESSURE: 47880 -17.8022 -117.716 -31.365 -80.0221 29.4362 -69.4731 75.0617 -29.3489 -21.9264 GPRESSURE: 47880 40.5222 -84.9681 -61.2843 -105.62 66.1868 -77.2309 78.1075 -63.2148 -11.2407 PRESSAVG: 47880 49.0236 -78.3414 23.5247 -78.4514 -45.7035 -92.5826 129.838 -67.1604 25.9943 GPRESSAVG: 47880 50.7888 -74.6567 20.8786 -80.1498 -47.3082 -98.4228 134.59 -62.8344 26.0187 TIMING: 47880 CPU: 125.347, 0.00255354/step Wall: 125.347, 0.00255354/step, 8.51178e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 47880 380.5950 1118.3517 1783.0223 58.3842 -259666.0635 29784.1752 86.9402 0.0000 15710.3990 -210744.1959 136.0061 -226454.5949 -210696.4682 135.5555 -3.4308 31.8228 535614.2388 9.7715 9.8331 PRESSURE: 47920 -31.5963 -10.3159 -92.7285 25.0289 -119.235 -201.01 -19.1173 -174.073 -47.5986 GPRESSURE: 47920 -25.5388 -17.0477 -63.0579 -17.8087 -85.6315 -196.532 -45.0742 -136.831 21.2271 PRESSAVG: 47920 76.654 -95.7347 0.10205 -61.9987 -31.1714 -106.922 86.5328 -72.255 -31.135 GPRESSAVG: 47920 73.2169 -87.1872 1.81316 -69.3865 -27.1196 -106.248 86.4533 -71.5057 -31.7144 TIMING: 47920 CPU: 125.449, 0.0025451/step Wall: 125.449, 0.0025451/step, 5.65578e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 47920 342.1645 1145.6561 1772.4084 49.6951 -259445.3486 29610.4669 86.8393 0.0000 15715.3574 -210722.7609 136.0491 -226438.1183 -210672.9315 136.0861 -66.1434 -29.9811 536257.1339 4.7825 4.7943 PRESSURE: 47960 -34.4197 -85.2873 25.8903 -135.034 -120.915 131.918 18.4262 124.987 -139.637 GPRESSURE: 47960 6.15173 -159.658 72.9684 -101.612 -94.7543 100.28 -17.8766 62.586 -96.1584 PRESSAVG: 47960 53.9619 -113.739 0.639513 -113.384 -30.3701 -52.8475 34.5137 -43.6091 -4.05519 GPRESSAVG: 47960 58.4775 -120.339 1.10671 -109.83 -35.0314 -52.7144 37.0486 -46.1182 -2.93354 TIMING: 47960 CPU: 125.551, 0.00255082/step Wall: 125.551, 0.00255082/step, 2.83425e-05 hours remaining, 201.898438 MB of memory in use. ENERGY: 47960 390.5819 1127.5697 1780.6983 56.4363 -259524.4667 29681.4130 84.0668 0.0000 15692.1009 -210711.5998 135.8477 -226403.7007 -210662.6083 135.7703 -98.3238 -61.5870 536162.9418 6.5122 6.8375 PRESSURE: 48000 -80.8927 -41.9395 32.6109 -127.366 17.4046 -84.0161 55.2297 -101.95 -34.5011 GPRESSURE: 48000 -38.3242 1.74169 -7.85945 -125.3 74.5297 -60.4882 66.1714 -70.892 -23.5016 PRESSAVG: 48000 -5.32377 -58.3337 9.59531 -137.175 -41.5073 -58.5069 8.42078 -69.6508 13.1625 GPRESSAVG: 48000 -8.31707 -62.6334 9.63234 -132.642 -42.2982 -63.175 3.1862 -63.2459 14.9862 TIMING: 48000 CPU: 125.655, 0.00259075/step Wall: 125.655, 0.00259075/step, 0 hours remaining, 201.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 363.7576 1136.4140 1774.8232 55.9276 -259566.8178 29700.8205 80.9684 0.0000 15718.9226 -210735.1838 136.0799 -226454.1064 -210685.7734 135.7230 -32.6631 4.2346 535623.8666 -11.2228 -11.8764 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 -82.2612 -41.524 30.2706 -126.951 19.3722 -83.8283 52.8895 -101.762 -35.243 GPRESSURE: 48000 -38.2819 2.22463 -8.20673 -124.818 74.2756 -60.8426 65.8242 -71.2461 -23.4476 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 363.7576 1136.4140 1774.8232 55.9276 -259566.8171 29700.8204 80.9684 0.0000 15718.4600 -210735.6458 136.0759 -226454.1057 -210685.2400 136.0759 -32.7106 4.1821 535623.8666 -32.7106 4.1821 PRESSURE: 48040 223.901 -118.514 13.2727 -190.815 -248.044 -6.79498 82.3266 -17.1303 -138.276 GPRESSURE: 48040 259.302 -147.413 -50.1988 -176.59 -187.781 -32.6763 97.2672 26.0208 -118.603 PRESSAVG: 48040 108.944 -69.4911 -48.9433 -150.714 -96.4665 15.3665 2.63972 -5.14515 31.7752 GPRESSAVG: 48040 110.188 -63.8674 -49.4001 -159.679 -91.4052 28.6204 -0.208917 -11.7838 26.5023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48040 CPU: 125.891, 0.00255203/step Wall: 125.891, 0.00255203/step, 0.000396982 hours remaining, 201.898438 MB of memory in use. ENERGY: 48040 357.0509 1153.8605 1782.8549 49.8848 -259359.2074 29510.9251 86.4753 0.0000 15688.3409 -210729.8149 135.8152 -226418.1558 -210681.9832 135.7417 -54.1398 -15.6943 535491.0576 14.7509 15.0951 PRESSURE: 48080 83.9596 -78.2641 -114.814 -74.1011 -16.9038 2.40591 -32.4219 6.0594 5.30586 GPRESSURE: 48080 140.889 -55.9355 -63.795 -49.5918 29.7498 2.62045 -51.0298 2.94455 14.7623 PRESSAVG: 48080 110.928 -63.6515 -36.8903 -97.3674 -48.1305 -1.32746 38.4241 -1.31698 -53.134 GPRESSAVG: 48080 111.871 -61.5298 -41.8839 -88.1993 -52.2422 -5.4997 49.1619 1.69814 -49.6686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48080 CPU: 125.993, 0.00254695/step Wall: 125.993, 0.00254695/step, 0.000367893 hours remaining, 201.898438 MB of memory in use. ENERGY: 48080 356.3085 1139.5440 1772.9706 56.1806 -259560.5397 29712.8157 88.2616 0.0000 15700.7361 -210733.7226 135.9225 -226434.4587 -210686.6961 135.9417 24.1206 61.8003 535153.3818 3.2211 3.3202 PRESSURE: 48120 10.7924 -80.5516 43.9363 -25.4237 -78.7779 -110.086 126.162 -96.1219 187.042 GPRESSURE: 48120 49.6341 -79.8278 15.2947 -13.4778 -21.2681 -53.9954 114.938 -134.213 202.438 PRESSAVG: 48120 -0.887259 -73.3059 -49.5395 -31.9091 -88.8181 -105.907 33.1717 -97.1077 78.5148 GPRESSAVG: 48120 -1.69246 -69.2425 -50.6378 -36.7252 -84.9829 -109.506 22.908 -94.9611 75.9923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48120 CPU: 126.095, 0.00255181/step Wall: 126.095, 0.00255181/step, 0.000340241 hours remaining, 201.898438 MB of memory in use. ENERGY: 48120 364.5244 1144.9863 1778.8430 57.0609 -259493.1546 29679.7114 86.4988 0.0000 15653.2229 -210728.3070 135.5112 -226381.5299 -210682.1505 135.7473 39.6854 76.9346 534978.4417 -3.7302 -3.5610 PRESSURE: 48160 -268.654 -73.8026 -32.3745 -33.3439 -284.475 -121.858 101.981 -111.68 -26.609 GPRESSURE: 48160 -222.723 -59.8475 -18.7807 2.16123 -244.337 -137.132 90.1952 -102.93 -7.77079 PRESSAVG: 48160 2.57417 -63.8964 -87.7395 -20.616 -105.263 -188.912 23.8368 -175.721 130.484 GPRESSAVG: 48160 3.62801 -69.1634 -83.1471 -18.5653 -108.628 -186.918 25.0929 -178.034 133.329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48160 CPU: 126.197, 0.00254539/step Wall: 126.197, 0.00254539/step, 0.000311104 hours remaining, 201.898438 MB of memory in use. ENERGY: 48160 364.8119 1146.9398 1785.3071 58.4055 -259154.6398 29401.1215 86.0884 0.0000 15618.8275 -210693.1381 135.2134 -226311.9656 -210645.3191 135.8158 -193.2460 -158.2771 535527.4666 9.2652 9.4431 PRESSURE: 48200 193.785 -113.614 -34.272 -101.464 -17.6519 41.5362 54.709 45.4535 -194.422 GPRESSURE: 48200 182.304 -98.0192 -30.1609 -38.1427 34.1256 7.07052 100.408 8.72186 -124.741 PRESSAVG: 48200 -39.7455 -16.3083 -14.4018 9.91076 3.64726 -61.2194 99.3975 -54.1617 23.9178 GPRESSAVG: 48200 -39.2201 -20.6441 -23.782 12.0222 4.70613 -66.1784 101.082 -52.0553 22.888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48200 CPU: 126.298, 0.00253486/step Wall: 126.298, 0.00253486/step, 0.000281651 hours remaining, 201.898438 MB of memory in use. ENERGY: 48200 348.2131 1149.6079 1783.6255 55.3812 -259433.8669 29612.1821 87.4776 0.0000 15700.2786 -210697.1009 135.9185 -226397.3795 -210646.3134 135.6093 -6.0964 30.5627 534652.2853 -4.0602 -3.8754 LDB: ============= START OF LOAD BALANCING ============== 129.907 LDB: ============== END OF LOAD BALANCING =============== 129.907 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.909 PRESSURE: 48240 66.4471 -13.5334 -215.639 -41.7247 21.2328 -48.4093 -172.678 -49.2819 -108.585 GPRESSURE: 48240 106.785 -28.1122 -219.958 -33.2787 66.7338 -68.834 -133.11 -71.9337 -83.9991 PRESSAVG: 48240 85.8703 -21.2284 -56.4445 -24.931 -61.924 -52.4293 5.4455 -51.8471 17.6062 GPRESSAVG: 48240 83.5996 -16.6495 -44.9543 -25.2751 -59.9929 -51.0913 7.12014 -53.0238 17.2747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48240 CPU: 126.402, 0.00259889/step Wall: 126.402, 0.00259889/step, 0.000259889 hours remaining, 201.183594 MB of memory in use. ENERGY: 48240 350.6066 1148.5201 1771.2539 58.9308 -259363.2625 29584.1536 88.0335 0.0000 15689.7371 -210672.0269 135.8273 -226361.7640 -210625.6661 135.9910 -6.9682 29.8398 535304.9341 13.8508 13.6272 PRESSURE: 48280 -381.966 -110.2 20.2264 -163.257 -56.6977 -67.6281 12.5421 -77.4464 -219.135 GPRESSURE: 48280 -344.477 -163.584 50.0925 -157.394 -6.99128 -59.684 -12.5896 -17.4428 -191.54 PRESSAVG: 48280 15.1849 -56.1455 -42.2134 -94.3562 68.7135 -82.028 -27.2226 -83.7748 -120.494 GPRESSAVG: 48280 14.1689 -62.4013 -48.8338 -92.8082 67.4691 -86.497 -26.8033 -79.973 -117.415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48280 CPU: 126.504, 0.00256094/step Wall: 126.504, 0.00256094/step, 0.000227639 hours remaining, 201.183594 MB of memory in use. ENERGY: 48280 370.7586 1134.6968 1784.7452 55.5924 -259152.1065 29362.4598 88.5688 0.0000 15704.1862 -210651.0988 135.9523 -226355.2850 -210599.4533 135.7623 -219.2664 -181.0028 536142.9822 -12.1986 -11.9255 LDB: ============= START OF LOAD BALANCING ============== 130.164 LDB: Largest compute 5788 load 0.018497 is 15.6% of average load 0.118367 LDB: Average compute 0.001353 is 1.1% of average load 0.118367 LDB: TIME 130.168 LOAD: AVG 0.118367 MAX 0.166891 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 201.184 MB LDB: TIME 130.168 LOAD: AVG 0.118367 MAX 0.166891 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 201.184 MB LDB: TIME 130.168 LOAD: AVG 0.118367 MAX 0.166891 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 201.184 MB LDB: ============== END OF LOAD BALANCING =============== 130.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 130.174 PRESSURE: 48320 201.896 9.38566 -19.8369 -57.4115 -167.648 -11.5426 -19.6869 -14.4205 -13.5462 GPRESSURE: 48320 253.872 0.633985 23.4313 12.115 -167.781 41.3028 -75.7308 -28.3966 49.8554 PRESSAVG: 48320 -28.9577 -51.4312 75.0686 -114.472 -60.7352 -52.2967 60.3273 -57.6253 86.0895 GPRESSAVG: 48320 -27.5228 -45.7765 83.0525 -120.645 -61.753 -50.0118 57.0122 -54.7175 84.705 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48320 CPU: 126.617, 0.00280446/step Wall: 126.617, 0.00280446/step, 0.000218125 hours remaining, 200.457031 MB of memory in use. ENERGY: 48320 351.9155 1141.2724 1768.0555 61.8908 -259600.5918 29749.4150 90.7502 0.0000 15761.1975 -210676.0949 136.4459 -226437.2924 -210626.9998 136.1244 6.9003 45.3153 535722.9271 -1.2011 -1.5236 PRESSURE: 48360 -227.603 -168.894 -51.5209 -220.27 -39.9633 -21.0743 -34.2853 -28.7077 58.0157 GPRESSURE: 48360 -172.882 -77.0599 -47.552 -180.036 -2.75141 -32.487 -63.497 -42.8307 71.3408 PRESSAVG: 48360 14.3839 -43.6183 -76.9521 -107.386 7.13177 38.1868 -62.502 25.8069 40.0943 GPRESSAVG: 48360 15.0842 -44.8465 -81.7307 -100.021 9.78242 39.6387 -59.7961 24.2823 35.9706 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48360 CPU: 126.719, 0.002561/step Wall: 126.719, 0.002561/step, 0.000170734 hours remaining, 200.804688 MB of memory in use. ENERGY: 48360 358.0119 1142.0179 1768.7098 54.8461 -259384.9685 29541.6086 90.2294 0.0000 15716.5383 -210713.0068 136.0593 -226429.5450 -210662.5670 136.0434 -69.8502 -34.7642 535565.5004 20.5367 20.2791 PRESSURE: 48400 -67.5167 -89.6941 -24.1104 -97.5591 -253.485 -41.2143 -81.9405 -6.31571 -215.177 GPRESSURE: 48400 -23.5284 -68.7221 -23.5275 -112.037 -203.926 -35.8414 -94.9547 -56.752 -191.538 PRESSAVG: 48400 32.8448 -16.4456 -70.3012 -40.8427 -68.6101 -78.9158 -79.4126 -63.6997 32.9535 GPRESSAVG: 48400 33.6712 -15.9294 -75.7687 -47.4034 -68.3488 -73.8409 -80.3362 -69.1205 32.4101 TIMING: 48400 CPU: 126.821, 0.00254301/step Wall: 126.821, 0.00254301/step, 0.000141279 hours remaining, 200.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48400 362.0067 1130.3577 1793.5696 57.3998 -259150.1414 29332.2098 84.8898 0.0000 15683.3346 -210706.3734 135.7718 -226389.7080 -210656.3292 135.8662 -178.7261 -139.6643 535964.0548 -0.9373 -0.7558 PRESSURE: 48440 261.751 -85.7164 -114.136 -113.865 -66.0812 -84.3755 -197.844 -48.6819 123.877 GPRESSURE: 48440 298.237 -92.8684 -120.186 -108.737 -51.2229 -51.3569 -163.068 -74.8307 190.654 PRESSAVG: 48440 100.006 -106.883 -53.2704 -117.01 -155.213 -48.0054 -126.279 -12.3292 15.7601 GPRESSAVG: 48440 99.7894 -109.132 -38.4152 -116.97 -159.783 -53.1122 -127.434 -13.138 21.1036 TIMING: 48440 CPU: 126.923, 0.00255007/step Wall: 126.923, 0.00255007/step, 0.000113336 hours remaining, 200.804688 MB of memory in use. ENERGY: 48440 363.3273 1151.5319 1762.7203 55.4863 -259740.7232 29876.5226 88.1491 0.0000 15727.7310 -210715.2547 136.1562 -226442.9857 -210666.6762 136.0019 106.5156 145.8894 534768.2792 -13.1490 -12.9633 PRESSURE: 48480 -141.934 -170.292 -64.357 -213.9 -57.632 24.9258 -134.834 35.8029 -71.0027 GPRESSURE: 48480 -77.9436 -119.964 -51.3956 -237.689 -2.00621 -35.0787 -196.495 36.2758 -79.0734 PRESSAVG: 48480 53.2003 -1.72627 -69.0746 -43.557 -74.9206 -0.565243 -149.771 25.6327 3.84259 GPRESSAVG: 48480 57.2508 -4.09705 -74.5527 -38.8436 -74.4167 3.37181 -149.012 22.2879 -0.457782 TIMING: 48480 CPU: 127.025, 0.00255191/step Wall: 127.025, 0.00255191/step, 8.50637e-05 hours remaining, 200.804688 MB of memory in use. ENERGY: 48480 368.4010 1166.2290 1790.1589 61.3434 -259354.2940 29477.6492 85.8147 0.0000 15729.0036 -210675.6943 136.1672 -226404.6979 -210625.9582 136.0354 -90.1895 -53.0077 535594.4964 -5.9593 -5.8745 PRESSURE: 48520 -44.9735 3.35101 -44.8958 -50.1163 4.18888 10.9315 -65.9725 -36.4671 -23.2272 GPRESSURE: 48520 13.0117 57.5866 -86.2713 -5.20721 32.5871 -12.0542 -42.6587 -67.0284 -8.92119 PRESSAVG: 48520 -12.9997 -59.1401 -5.01387 -109.583 -0.949151 -44.7448 -51.6642 -61.7618 64.3075 GPRESSAVG: 48520 -15.7145 -55.3838 -14.2677 -110.517 2.31285 -46.9736 -47.6157 -62.5586 63.5537 TIMING: 48520 CPU: 127.127, 0.00254376/step Wall: 127.127, 0.00254376/step, 5.6528e-05 hours remaining, 200.804688 MB of memory in use. ENERGY: 48520 360.9815 1146.9046 1784.3365 53.9529 -259450.9907 29574.5475 81.1672 0.0000 15801.9711 -210647.1293 136.7989 -226449.1005 -210598.5728 136.0428 -21.3373 12.2259 535354.9345 16.7862 16.7173 PRESSURE: 48560 -44.9225 -128.962 -90.1461 -171.582 -114.492 -101.171 -14.4541 -144.637 -46.8187 GPRESSURE: 48560 -6.1349 -57.3899 -114.56 -196.14 -47.3604 -90.6881 -10.0674 -196.118 -43.7297 PRESSAVG: 48560 156.131 -75.0507 -40.8095 -128.9 -150.845 -33.1575 -22.2133 -78.4621 -2.66018 GPRESSAVG: 48560 149.734 -75.493 -30.7604 -127.506 -147.151 -35.5035 -31.7578 -76.2671 -0.646549 TIMING: 48560 CPU: 127.229, 0.00255674/step Wall: 127.229, 0.00255674/step, 2.84082e-05 hours remaining, 200.804688 MB of memory in use. ENERGY: 48560 376.5129 1161.6612 1786.7407 51.9849 -259383.9501 29525.0896 84.2898 0.0000 15785.9079 -210611.7631 136.6598 -226397.6710 -210564.2063 136.4822 -68.7445 -32.4084 535023.0599 0.8750 0.6455 PRESSURE: 48600 -24.1385 84.5057 119.769 61.5612 -193.324 -31.488 277.027 -67.2625 -204.397 GPRESSURE: 48600 37.4815 71.5774 133.49 66.3187 -147.766 -26.0056 251.697 -95.3689 -210.768 PRESSAVG: 48600 20.83 16.1995 -76.7865 -10.9207 -12.2938 -37.3661 55.7832 -86.3728 -4.83984 GPRESSAVG: 48600 22.9193 13.2286 -82.3543 -14.2381 -14.2435 -30.4789 66.2379 -89.2484 -4.84232 TIMING: 48600 CPU: 127.33, 0.00253646/step Wall: 127.33, 0.00253646/step, 0 hours remaining, 200.929688 MB of memory in use. ENERGY: 48600 371.8505 1111.0941 1784.0004 62.0481 -259188.8517 29375.4468 90.5186 0.0000 15788.3892 -210605.5041 136.6813 -226393.8932 -210557.5325 136.3432 -140.6198 -107.0177 535185.9492 1.2321 1.2778 TCL: Setting parameter langevintemp to 140 TCL: Setting parameter langevinpistontemp to 140 TCL: Running for 600 steps PRESSURE: 48600 -25.1523 82.7182 119.522 59.7739 -195.573 -30.2994 276.78 -66.0742 -204.131 GPRESSURE: 48600 37.6047 71.4795 133.946 66.2211 -147.889 -25.5759 252.153 -94.9395 -211.221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 48600 371.8505 1111.0941 1784.0004 62.0481 -259188.8528 29375.4469 90.5186 0.0000 15787.9117 -210605.9827 136.6772 -226393.8943 -210557.4113 136.6772 -141.6188 -107.1685 535185.9492 -141.6188 -107.1685 PRESSURE: 48640 26.7225 29.5707 -49.5732 -19.2704 -231.369 67.9644 43.3294 91.7466 21.3276 GPRESSURE: 48640 142.587 16.6599 -51.0663 -21.791 -197.911 77.3578 57.558 114.303 -20.8742 PRESSAVG: 48640 110.451 -11.8435 39.9283 -54.6336 -70.8155 -31.4991 171.24 -37.9035 -65.8741 GPRESSAVG: 48640 112.343 -9.36473 42.7737 -55.9051 -71.6643 -28.7375 169.9 -35.6015 -67.3495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48640 CPU: 127.438, 0.00254853/step Wall: 127.438, 0.00254853/step, 0.000396438 hours remaining, 200.929688 MB of memory in use. ENERGY: 48640 389.4409 1141.2709 1776.9296 63.0370 -259333.8490 29517.0187 90.4420 0.0000 15738.3005 -210617.4093 136.2477 -226355.7098 -210569.3579 136.1869 -61.1063 -25.3993 534796.8776 -8.7461 -8.8904 PRESSURE: 48680 32.5152 -51.2893 8.4248 -67.3427 -58.8503 -63.629 55.0689 -10.9093 -10.0895 GPRESSURE: 48680 65.4308 28.9986 57.8395 -91.0272 -13.8736 -74.825 91.4724 -8.22853 27.9276 PRESSAVG: 48680 48.7033 -14.9425 -25.5434 -44.1714 -138.213 -59.6009 50.3667 -18.6888 79.6204 GPRESSAVG: 48680 49.1723 -13.6832 -30.6818 -42.6522 -137.555 -63.4911 46.1917 -17.4749 79.366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48680 CPU: 127.54, 0.00254468/step Wall: 127.54, 0.00254468/step, 0.000367565 hours remaining, 200.929688 MB of memory in use. ENERGY: 48680 367.1628 1159.8324 1776.9529 54.0255 -259389.5616 29623.6218 84.1984 0.0000 15750.1492 -210573.6184 136.3503 -226323.7677 -210524.5587 136.1199 -12.1416 26.4949 535015.8876 -3.2965 -3.0057 PRESSURE: 48720 -1.11398 66.4785 47.217 83.5829 -148.784 -109.555 43.2627 -97.2072 -54.7166 GPRESSURE: 48720 74.8916 86.4042 114.385 44.9653 -139.845 -114.898 23.9068 -80.9745 -28.3716 PRESSAVG: 48720 134.689 16.4744 5.69867 26.1178 -95.486 -69.2509 21.9072 -33.6598 -28.4568 GPRESSAVG: 48720 131.955 24.7397 9.02118 27.4699 -96.11 -72.035 17.492 -26.0286 -25.1993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48720 CPU: 127.642, 0.00255233/step Wall: 127.642, 0.00255233/step, 0.00034031 hours remaining, 200.929688 MB of memory in use. ENERGY: 48720 358.3542 1132.7659 1776.8140 58.6763 -259370.8508 29574.0969 83.5378 0.0000 15830.8452 -210555.7605 137.0488 -226386.6057 -210504.0874 136.4446 -68.2050 -31.1082 535236.3958 3.5819 3.5484 PRESSURE: 48760 -186.624 -12.3496 19.7889 18.7759 -187.777 -0.86938 -27.9113 15.5458 -256.283 GPRESSURE: 48760 -132.094 -3.33357 65.1274 -86.4347 -161.265 24.4132 -68.4 -12.5694 -225.036 PRESSAVG: 48760 183.956 -41.2641 22.0457 -18.9367 -28.0181 25.5413 -9.98549 39.6907 -52.6257 GPRESSAVG: 48760 185.262 -52.4186 16.8332 -16.7983 -33.1804 30.1965 -4.73909 33.1299 -49.2468 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48760 CPU: 127.744, 0.00254427/step Wall: 127.744, 0.00254427/step, 0.000310966 hours remaining, 200.929688 MB of memory in use. ENERGY: 48760 367.2798 1158.5742 1777.6015 59.8484 -259132.9997 29381.0557 84.2929 0.0000 15782.5252 -210521.8219 136.6305 -226304.3471 -210471.0567 136.8516 -210.2278 -172.7982 535757.8773 34.4375 34.2784 PRESSURE: 48800 8.05292 -53.9386 25.9293 -38.611 -132.531 15.5503 -9.00327 14.898 -4.87971 GPRESSURE: 48800 47.5106 -104.272 -29.7293 9.64055 -104.254 38.9651 42.2993 -25.8465 39.8444 PRESSAVG: 48800 19.6489 -38.211 -77.4082 -19.6265 -24.2862 -72.1431 -117.167 -64.1199 -30.6363 GPRESSAVG: 48800 20.9336 -31.4058 -74.2665 -17.855 -19.8454 -75.6022 -121.383 -58.6447 -37.4856 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48800 CPU: 127.846, 0.0025506/step Wall: 127.846, 0.0025506/step, 0.0002834 hours remaining, 200.929688 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: 48800 370.7251 1147.8582 1771.0019 61.5595 -259401.0610 29611.0811 86.5369 0.0000 15866.7593 -210485.5391 137.3598 -226352.2984 -210435.8874 136.9085 -43.1191 -5.6331 535146.7367 -11.7579 -12.1324 PRESSURE: 48840 -94.1256 -223.626 68.9401 -199.921 0.417541 -89.0303 28.391 -83.1311 -60.8079 GPRESSURE: 48840 -67.503 -198.592 24.1135 -223.52 34.2576 -66.2059 54.909 -150.651 -5.79665 PRESSAVG: 48840 50.3587 -109.038 21.8491 -79.8247 -39.2299 -78.0467 -16.2653 -75.4081 -24.5219 GPRESSAVG: 48840 51.5794 -114.907 22.1742 -80.7465 -41.623 -76.0233 -15.1269 -79.4895 -22.0974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48840 CPU: 127.948, 0.00255497/step Wall: 127.948, 0.00255497/step, 0.000255497 hours remaining, 200.929688 MB of memory in use. ENERGY: 48840 372.7338 1171.6609 1778.4367 57.1659 -259201.6130 29503.7336 86.3804 0.0000 15746.2563 -210485.2454 136.3166 -226231.5016 -210436.9452 136.5609 -51.5053 -13.0140 535506.5348 -4.4644 -4.0470 PRESSURE: 48880 -8.10963 -22.6703 32.6359 -83.7153 -20.9685 60.7826 -7.07161 41.3006 31.0834 GPRESSURE: 48880 43.8494 -35.5669 7.96281 -48.6735 -13.4469 73.9592 -39.7154 36.8783 72.6793 PRESSAVG: 48880 -73.959 -84.6352 50.4337 -107.383 19.0114 22.8295 6.39788 9.3556 42.6148 GPRESSAVG: 48880 -76.9989 -92.2744 51.4613 -109.478 20.3751 18.9026 2.43575 9.66919 43.3135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48880 CPU: 128.05, 0.00255429/step Wall: 128.05, 0.00255429/step, 0.000227048 hours remaining, 200.929688 MB of memory in use. ENERGY: 48880 366.8598 1159.5181 1784.2899 55.4464 -259462.2184 29662.2377 84.8432 0.0000 15822.6974 -210526.3259 136.9783 -226349.0233 -210476.9860 136.4376 0.6684 34.3606 535877.8245 -4.1109 -4.4368 PRESSURE: 48920 -21.8661 -5.14492 32.0014 -67.6368 -155.35 -77.6778 64.6827 -69.6547 -169.797 GPRESSURE: 48920 -16.0323 -50.6878 93.283 -8.09388 -70.7206 -109.192 44.2133 -80.4452 -155.515 PRESSAVG: 48920 -7.95476 2.61346 33.8074 -60.2606 -24.8508 48.8955 27.7604 40.0221 31.3639 GPRESSAVG: 48920 -6.40601 10.9496 33.889 -57.945 -26.6449 50.5192 32.5238 33.2251 30.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48920 CPU: 128.152, 0.0025557/step Wall: 128.152, 0.0025557/step, 0.000198777 hours remaining, 200.929688 MB of memory in use. ENERGY: 48920 374.0397 1142.6364 1769.3511 50.1447 -259351.5570 29564.1660 90.0120 0.0000 15880.8452 -210480.3619 137.4817 -226361.2071 -210430.9598 137.4357 -115.6712 -80.7558 535812.7035 -0.4805 -0.6886 PRESSURE: 48960 -27.7079 -41.7624 47.6864 -51.5026 -169.702 -16.8207 139.469 24.542 -165.852 GPRESSURE: 48960 35.8228 -35.6509 64.7016 -105.647 -130.437 -11.0123 66.9734 27.5539 -151.149 PRESSAVG: 48960 91.9385 -74.4494 -22.0746 -110.207 -98.7155 9.47233 47.9687 38.3763 -42.5966 GPRESSAVG: 48960 90.2797 -79.9803 -18.4947 -110.738 -95.8455 9.79011 39.446 41.9562 -45.1824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48960 CPU: 128.254, 0.00254675/step Wall: 128.254, 0.00254675/step, 0.000169783 hours remaining, 200.929688 MB of memory in use. ENERGY: 48960 378.0385 1130.4821 1775.5975 58.9467 -259109.3789 29386.5660 88.5914 0.0000 15836.9062 -210454.2506 137.1013 -226291.1567 -210401.4060 136.6006 -121.0873 -81.9210 535846.5648 -16.4579 -16.9161 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000 164.087 -72.8762 -75.211 -73.7595 -268.074 -36.5739 35.4541 -10.1439 3.62496 GPRESSURE: 49000 222.826 -58.2932 -2.98369 -114.608 -225.244 -110.01 -6.81926 69.7916 18.3601 PRESSAVG: 49000 67.3696 -64.6368 49.8759 -53.1554 -112.812 -68.7808 156.373 -33.2824 62.3283 GPRESSAVG: 49000 66.8381 -61.0991 49.9804 -58.9257 -109.102 -71.5387 155.241 -30.1864 58.4943 TIMING: 49000 CPU: 128.396, 0.00355182/step Wall: 128.396, 0.00355182/step, 0.000197323 hours remaining, 200.929688 MB of memory in use. ENERGY: 49000 370.5082 1134.5105 1786.9861 59.6553 -259187.7179 29501.1872 84.4831 0.0000 15767.0347 -210483.3527 136.4964 -226250.3874 -210436.2399 136.5820 -33.4540 5.3142 535192.8517 5.6287 5.4102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 PRESSURE: 49040 202.229 -44.1549 39.4387 -81.947 -129.182 -49.28 86.2329 -27.3267 188.522 GPRESSURE: 49040 310.628 -50.6774 29.4863 -103.709 -144.197 -144.485 79.8295 59.814 213.709 PRESSAVG: 49040 128.301 -46.6907 -65.8613 -61.5567 -95.3607 -34.4241 19.9101 -16.2135 -17.2275 GPRESSAVG: 49040 126.32 -41.6033 -66.8527 -63.3039 -94.8093 -33.4011 20.9375 -13.7101 -15.6388 TIMING: 49040 CPU: 128.501, 0.00260793/step Wall: 128.501, 0.00260793/step, 0.000115908 hours remaining, 200.929688 MB of memory in use. ENERGY: 49040 370.0917 1153.6610 1781.2750 51.3074 -259510.5453 29709.3625 82.9623 0.0000 15863.3950 -210498.4904 137.3306 -226361.8854 -210449.3859 136.8141 87.1895 126.7130 534578.3843 5.2375 5.2908 PRESSURE: 49080 75.8712 -24.3739 -19.5453 -70.7267 -246.477 47.684 -12.1334 62.6731 -95.0419 GPRESSURE: 49080 107.025 21.1711 -42.2695 -85.1076 -219.02 2.31292 -6.17346 149.889 -50.8382 PRESSAVG: 49080 104.116 4.27948 30.6033 -45.7624 -99.5653 -48.7013 44.1882 -27.4373 42.3897 GPRESSAVG: 49080 107.715 2.77985 30.835 -45.4175 -103.262 -47.7086 47.9148 -28.4963 41.3219 TIMING: 49080 CPU: 128.602, 0.00253462/step Wall: 128.602, 0.00253462/step, 8.44873e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 49080 369.9063 1170.1332 1777.1424 53.4398 -259385.5158 29599.3948 84.6257 0.0000 15885.2219 -210445.6517 137.5196 -226330.8736 -210399.1800 137.4148 -88.5494 -54.2775 534728.3198 15.6469 15.2580 PRESSURE: 49120 145.642 15.4238 25.5933 -73.9666 -118.332 80.9065 24.4635 94.1727 -75.7909 GPRESSURE: 49120 174.489 -57.605 -43.8555 -96.3142 -100.253 48.6923 38.4858 88.4514 -6.65426 PRESSAVG: 49120 60.1186 -35.9905 17.3024 -97.3314 -136.033 -38.6552 26.2165 -24.95 87.4724 GPRESSAVG: 49120 59.7107 -42.4425 18.0441 -91.6769 -138.404 -37.763 26.522 -26.9488 91.1045 TIMING: 49120 CPU: 128.704, 0.00254477/step Wall: 128.704, 0.00254478/step, 5.65506e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 49120 376.4720 1146.0998 1780.4736 60.3125 -259248.6716 29614.2715 86.7090 0.0000 15739.5357 -210444.7975 136.2584 -226184.3332 -210391.1877 137.1170 -16.1602 22.5270 534519.8650 3.8527 4.1372 PRESSURE: 49160 69.7481 51.4401 -37.6125 -20.9479 -21.9745 -30.2033 -38.4939 -36.7129 103.158 GPRESSURE: 49160 149.642 25.1312 -59.1441 8.35681 -3.71315 -46.7377 17.1764 -61.3333 113.844 PRESSAVG: 49160 117.63 28.4358 -66.7073 -62.9908 -62.6368 -56.4402 -83.6637 -53.3079 -139.073 GPRESSAVG: 49160 117.14 35.7949 -70.0267 -63.8162 -61.0078 -56.135 -80.0838 -52.2365 -141.349 TIMING: 49160 CPU: 128.806, 0.00255819/step Wall: 128.806, 0.00255819/step, 2.84243e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 49160 361.1861 1167.4964 1777.7996 58.8337 -259425.9878 29660.8187 85.0998 0.0000 15920.7576 -210393.9959 137.8272 -226314.7535 -210343.8855 137.2152 50.3107 86.5910 534862.1851 -28.0263 -28.4056 PRESSURE: 49200 -26.4582 -33.4175 29.8351 -108.254 16.0903 -129.312 39.3937 -159.096 -106.722 GPRESSURE: 49200 -3.13317 -66.9351 15.7387 -130.178 43.5252 -46.2702 49.1687 -224.607 -42.2558 PRESSAVG: 49200 57.8857 29.7645 20.9967 -43.6967 -42.6263 -52.3259 40.7059 -74.7581 46.5162 GPRESSAVG: 49200 53.8799 26.8713 17.2582 -38.6817 -43.1876 -58.9697 39.4719 -73.0804 50.2292 TIMING: 49200 CPU: 128.908, 0.00254979/step Wall: 128.908, 0.00254979/step, 0 hours remaining, 200.929688 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: 49200 374.3875 1135.3688 1783.6383 61.1751 -259279.0127 29589.4224 93.1212 0.0000 15890.7008 -210351.1986 137.5670 -226241.8994 -210300.9680 137.4956 -39.0299 -0.6213 535254.8926 20.5919 20.3072 TCL: Setting parameter langevintemp to 141 TCL: Setting parameter langevinpistontemp to 141 TCL: Running for 600 steps PRESSURE: 49200 -28.1389 -32.4809 31.6178 -107.317 16.7859 -130.877 41.1762 -160.662 -109.923 GPRESSURE: 49200 -2.46577 -66.6873 15.6182 -129.93 43.6461 -46.3065 49.048 -224.644 -42.6465 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 374.3875 1135.3688 1783.6383 61.1751 -259279.0134 29589.4222 93.1212 0.0000 15890.2178 -210351.6825 137.5628 -226241.9003 -210303.3470 137.5628 -40.4254 -0.4887 535254.8926 -40.4254 -0.4887 PRESSURE: 49240 21.1281 -116.481 1.866 -144.874 25.3693 7.09408 -13.5467 -39.452 -45.6992 GPRESSURE: 49240 55.1389 -121.289 -8.14214 -105.909 63.1356 44.3178 7.59051 -31.9534 0.710173 PRESSAVG: 49240 104.407 21.3781 27.298 -33.4805 -50.7517 -41.8051 9.88193 -77.628 -64.5787 GPRESSAVG: 49240 105.246 22.5967 33.2825 -39.6418 -50.9071 -34.806 8.06195 -80.6756 -66.0703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49240 CPU: 129.016, 0.00255643/step Wall: 129.016, 0.00255643/step, 0.000397667 hours remaining, 200.929688 MB of memory in use. ENERGY: 49240 366.3259 1133.4422 1763.3695 66.7895 -259282.0319 29630.3075 90.5935 0.0000 15877.8560 -210353.3478 137.4558 -226231.2038 -210302.4702 137.5244 0.2661 39.6616 535173.0249 -3.6413 -3.9105 PRESSURE: 49280 290.801 -90.3185 -41.3438 -74.3177 0.576504 -145.267 -83.2048 -154.044 -27.4885 GPRESSURE: 49280 338.964 -65.6334 -122.173 -104.778 37.5852 -154.774 -12.0141 -150.652 14.3757 PRESSAVG: 49280 103.693 -16.8796 -20.5613 -22.0945 -79.036 -74.9647 -45.2576 -98.6933 -15.5091 GPRESSAVG: 49280 104.505 -25.7971 -29.6247 -20.4143 -76.7815 -73.3675 -41.8292 -102.208 -18.3322 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49280 CPU: 129.118, 0.00254166/step Wall: 129.118, 0.00254166/step, 0.000367129 hours remaining, 200.929688 MB of memory in use. ENERGY: 49280 368.0497 1179.2528 1769.5017 57.2951 -259600.6582 29815.3799 87.0558 0.0000 15970.5062 -210353.6170 138.2579 -226324.1232 -210300.1389 137.4000 87.9629 130.3082 535111.3252 3.0492 3.1303 PRESSURE: 49320 220.033 -49.491 30.5914 -28.5751 -38.7524 -83.7579 -60.213 -91.2743 -71.3801 GPRESSURE: 49320 285.917 -88.3138 -21.9307 28.4215 -30.5505 -36.8719 7.33332 -99.8036 -27.5934 PRESSAVG: 49320 73.6345 -62.4507 36.7285 -41.3417 -66.5422 -60.1317 -36.6863 -74.7422 3.67891 GPRESSAVG: 49320 76.4876 -55.5096 38.0451 -41.5081 -71.6731 -52.0835 -39.9029 -74.0922 6.16193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49320 CPU: 129.22, 0.00254639/step Wall: 129.22, 0.00254639/step, 0.000339519 hours remaining, 200.929688 MB of memory in use. ENERGY: 49320 369.8616 1143.6893 1791.5897 57.2168 -259286.2152 29612.2767 89.2445 0.0000 15889.0137 -210333.3230 137.5524 -226222.3367 -210281.4261 137.4576 36.6333 75.9244 535524.3756 3.5904 3.6588 PRESSURE: 49360 -167.216 15.598 -11.9247 21.5631 -188.893 -170.826 -145.917 -137.876 -335.839 GPRESSURE: 49360 -138.129 -1.75331 14.7548 49.6208 -156.91 -190.365 -85.99 -189.189 -286.27 PRESSAVG: 49360 119.132 35.4743 96.5294 46.7418 -86.4175 -119.105 -10.0078 -111.462 -87.4531 GPRESSAVG: 49360 118.119 37.3243 105.26 45.217 -84.5006 -129.342 -10.1616 -105.375 -88.6615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49360 CPU: 129.322, 0.00255902/step Wall: 129.322, 0.00255902/step, 0.00031277 hours remaining, 200.929688 MB of memory in use. ENERGY: 49360 376.3170 1131.9759 1774.6073 62.2324 -259015.8472 29340.9819 86.1529 0.0000 15914.4505 -210329.1294 137.7726 -226243.5799 -210279.7522 137.3511 -230.6494 -193.7700 536205.8807 -18.2463 -18.3476 PRESSURE: 49400 84.7584 1.55453 62.8364 -8.055 -95.6053 -51.9696 -59.0539 6.74593 90.7151 GPRESSURE: 49400 159.178 -20.2468 102.79 14.9115 -84.7574 -81.727 -79.9282 83.5821 120.916 PRESSAVG: 49400 100.133 -30.9022 -11.9256 -33.0302 -53.58 -85.8401 -157.042 -31.1514 -97.2162 GPRESSAVG: 49400 100.425 -33.1927 -16.7401 -26.0003 -52.4725 -85.578 -154.919 -31.7558 -98.0307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49400 CPU: 129.424, 0.00254283/step Wall: 129.424, 0.00254282/step, 0.000282536 hours remaining, 200.929688 MB of memory in use. ENERGY: 49400 376.5526 1138.8617 1780.0962 54.8569 -259209.7041 29616.0720 88.3758 0.0000 15871.1780 -210283.7108 137.3980 -226154.8887 -210232.5959 137.2982 26.6227 65.1121 535763.7541 -16.8879 -16.6928 PRESSURE: 49440 90.0054 -66.0679 66.4995 -5.75048 -41.9539 -106.26 34.6131 -51.3138 -86.0047 GPRESSURE: 49440 130.242 -103.888 53.3411 5.45307 -18.6422 -146.04 51.6235 -27.8609 -42.7515 PRESSAVG: 49440 107.775 -52.0179 53.3394 -30.7844 -80.8771 -28.5634 -19.4977 26.9436 -43.701 GPRESSAVG: 49440 105.073 -52.8007 55.8534 -36.9274 -81.7543 -23.7556 -20.4372 20.8813 -39.7482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49440 CPU: 129.526, 0.00255349/step Wall: 129.526, 0.0025535/step, 0.00025535 hours remaining, 200.929688 MB of memory in use. ENERGY: 49440 364.4465 1137.9794 1778.2663 52.3923 -259336.6582 29680.2363 83.5920 0.0000 15964.9574 -210274.7880 138.2099 -226239.7454 -210223.3925 137.9771 -12.6511 22.9494 535728.5576 -5.6010 -5.4764 PRESSURE: 49480 51.525 57.0407 -88.911 96.4623 -11.2259 -69.2189 -13.4994 -45.3196 -16.6982 GPRESSURE: 49480 102.51 84.3219 -102.799 120.856 18.4857 -195.508 103.262 -23.1557 18.1271 PRESSAVG: 49480 172.689 -17.4981 62.7852 29.5308 4.98059 -54.9531 92.7089 -17.0154 -144.539 GPRESSAVG: 49480 174.032 -17.6609 64.106 35.6427 4.91058 -59.1797 95.9487 -19.0312 -147.38 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49480 CPU: 129.628, 0.00255293/step Wall: 129.628, 0.00255293/step, 0.000226927 hours remaining, 200.929688 MB of memory in use. ENERGY: 49480 361.2696 1162.1985 1775.1418 59.0950 -259184.1696 29654.1786 85.8067 0.0000 15832.2760 -210254.2034 137.0612 -226086.4793 -210203.3690 137.6387 7.8670 46.3741 535548.3733 11.0435 10.5209 PRESSURE: 49520 238.796 -187.925 22.4666 -83.8643 -86.7429 24.3556 141.189 22.0094 133.827 GPRESSURE: 49520 277.142 -100.511 44.9324 -137.836 -31.7343 -25.0617 95.529 56.1624 158.867 PRESSAVG: 49520 71.9048 -47.7611 -119.198 28.2563 -17.3993 -58.4079 -20.4956 -50.3936 -36.6172 GPRESSAVG: 49520 68.9961 -42.5669 -126.846 19.4627 -17.5603 -58.1325 -20.6941 -49.0063 -33.557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49520 CPU: 129.73, 0.00255496/step Wall: 129.73, 0.00255496/step, 0.000198719 hours remaining, 200.929688 MB of memory in use. ENERGY: 49520 363.1726 1159.9083 1773.2342 52.8154 -259234.1615 29643.5741 89.6004 0.0000 15933.7861 -210218.0703 137.9400 -226151.8564 -210171.5736 137.4405 95.2936 134.7583 534776.8741 5.9628 5.9596 PRESSURE: 49560 88.1835 -98.1557 -179.86 -37.4488 -295.285 -53.119 -42.4212 -66.252 -327.516 GPRESSURE: 49560 118.049 -127.108 -125.425 25.8859 -270.521 -47.6053 -29.0723 -59.4915 -258.961 PRESSAVG: 49560 243.88 -130.503 -18.7566 -45.4679 -127.516 -54.5354 111.319 -61.7507 -51.7278 GPRESSAVG: 49560 245.849 -133.185 -14.0426 -40.3485 -124.621 -64.7545 108.233 -52.8881 -55.9055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49560 CPU: 129.832, 0.0025593/step Wall: 129.832, 0.0025593/step, 0.00017062 hours remaining, 200.929688 MB of memory in use. ENERGY: 49560 365.4430 1135.1587 1772.8410 55.8228 -258930.0481 29302.3599 89.3956 0.0000 16009.4719 -210199.5553 138.5952 -226209.0272 -210148.9818 138.2414 -178.2060 -137.1441 535883.2362 21.5454 21.7740 PRESSURE: 49600 234.12 -6.52572 -19.052 11.1878 111.849 -55.0773 100.802 -96.4798 -49.5166 GPRESSURE: 49600 253.405 -16.7295 12.9477 51.0813 180.141 -8.51941 114.603 -138.072 -24.0209 PRESSAVG: 49600 169.51 -108.474 -100.175 -66.5975 -59.0925 -51.7169 28.981 -80.515 -130.849 GPRESSAVG: 49600 168.26 -109.027 -99.5298 -67.5113 -58.5903 -41.7566 30.3945 -87.7484 -129.61 TIMING: 49600 CPU: 129.935, 0.00255487/step Wall: 129.935, 0.00255487/step, 0.000141937 hours remaining, 200.929688 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: 49600 378.7131 1155.7811 1781.0147 64.1671 -259274.7811 29708.5990 84.9108 0.0000 15940.6627 -210160.9327 137.9995 -226101.5953 -210109.5533 137.9550 98.8174 136.5086 535618.8140 -6.8106 -6.6468 PRESSURE: 49640 -57.0118 -19.3148 -42.0993 -42.4954 -157.291 -42.2827 15.9256 -53.6191 -75.1044 GPRESSURE: 49640 -40.1885 -21.2317 -69.4357 -20.3818 -117.693 -0.323524 32.5519 -74.043 -18.9444 PRESSAVG: 49640 -25.3477 -58.1601 0.836532 -62.9898 -35.4098 -30.4719 97.2283 -68.0095 72.028 GPRESSAVG: 49640 -27.123 -61.2495 -1.96047 -66.1438 -35.3642 -32.5373 98.8695 -61.7565 73.8368 TIMING: 49640 CPU: 130.037, 0.00254544/step Wall: 130.037, 0.00254544/step, 0.000113131 hours remaining, 200.929688 MB of memory in use. ENERGY: 49640 374.3097 1134.4560 1781.5798 56.4884 -258952.0516 29427.5003 87.6632 0.0000 15951.5045 -210138.5497 138.0934 -226090.0542 -210093.6946 138.2803 -96.4690 -58.9420 536300.5994 3.7569 3.7832 PRESSURE: 49680 6.3443 -66.4615 -31.2001 -102.415 -189.978 -106.052 -36.7316 -54.8403 -34.4795 GPRESSURE: 49680 62.3987 -99.9326 -48.7693 -76.699 -142.05 -54.3421 48.9264 -120.965 -28.0652 PRESSAVG: 49680 110.066 -44.8745 -76.6081 -76.9987 -80.2363 -156.285 -53.9753 -136.725 -1.53902 GPRESSAVG: 49680 115.899 -41.4055 -77.2524 -78.3556 -82.5374 -151.703 -54.2344 -145.23 -4.37078 TIMING: 49680 CPU: 130.138, 0.00254799/step Wall: 130.138, 0.00254799/step, 8.49329e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 49680 363.2361 1164.6165 1789.7479 57.1470 -258985.1889 29413.4131 88.7223 0.0000 15972.8940 -210135.4120 138.2786 -226108.3060 -210090.7733 138.2324 -72.7043 -35.9055 536069.7072 9.4301 9.6635 PRESSURE: 49720 25.9656 0.164588 6.52303 2.34864 -122.77 -137.984 -29.4758 -46.4986 -86.7127 GPRESSURE: 49720 74.9663 26.0783 16.8918 -44.0091 -101.139 -199.207 -65.8748 -11.5183 -43.1068 PRESSAVG: 49720 102.12 23.1074 42.4059 8.19517 -57.4654 20.1011 16.2579 95.0835 29.3779 GPRESSAVG: 49720 102.048 22.9048 51.7546 5.79634 -57.1926 17.3085 14.8597 99.6534 30.2864 TIMING: 49720 CPU: 130.24, 0.00254947/step Wall: 130.24, 0.00254947/step, 5.6655e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 49720 357.8544 1143.1093 1780.6319 53.8832 -258987.9501 29440.3166 87.4269 0.0000 16003.5615 -210121.1663 138.5441 -226124.7278 -210072.8354 138.0148 -61.1722 -23.0932 535508.5341 24.6776 25.0473 PRESSURE: 49760 40.8923 -35.8906 -111.338 10.9327 -36.073 -89.7761 -175.633 -3.90485 -5.37283 GPRESSURE: 49760 84.7855 -31.7985 -121.502 -31.089 24.8658 -36.4825 -161.528 -23.0011 10.4202 PRESSAVG: 49760 77.5352 -78.3582 22.0094 -49.72 -115.771 -174.547 -26.1255 -77.7269 -42.1272 GPRESSAVG: 49760 81.5882 -76.3968 16.4207 -42.9366 -119.132 -176.357 -26.6444 -76.3439 -43.3498 TIMING: 49760 CPU: 130.343, 0.00255489/step Wall: 130.343, 0.00255489/step, 2.83876e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 49760 362.0501 1141.2110 1779.2265 59.9899 -258979.8060 29500.6377 83.6414 0.0000 15949.8845 -210103.1649 138.0794 -226053.0494 -210053.7329 138.5209 -0.1845 40.0238 535617.9200 -26.7878 -26.9644 PRESSURE: 49800 7.52481 -41.3708 -13.3216 -25.4032 -91.7004 -190.472 -57.0215 -156.219 -85.9262 GPRESSURE: 49800 58.5924 -1.48573 12.1672 -79.8192 -124.227 -194.128 -118.295 -152.853 1.70173 PRESSAVG: 49800 142.911 31.4117 -34.1812 64.6193 -125.566 -93.0812 -83.962 -34.1027 32.981 GPRESSAVG: 49800 145.455 39.0642 -32.8186 58.6676 -126.425 -92.4965 -82.7457 -35.4453 31.2964 TIMING: 49800 CPU: 130.444, 0.00253779/step Wall: 130.444, 0.00253779/step, 0 hours remaining, 200.929688 MB of memory in use. ENERGY: 49800 383.2475 1160.0663 1766.6837 54.7432 -259108.9694 29535.7895 85.1805 0.0000 16024.1706 -210099.0881 138.7225 -226123.2587 -210051.5095 138.5704 -56.7006 -21.3108 536042.2229 16.7754 16.7756 TCL: Setting parameter langevintemp to 142 TCL: Setting parameter langevinpistontemp to 142 TCL: Running for 600 steps PRESSURE: 49800 8.30581 -39.6613 -15.6165 -23.6939 -90.1912 -190.962 -59.3164 -156.71 -88.9705 GPRESSURE: 49800 58.4957 -1.65233 12.0842 -79.986 -123.882 -194.025 -118.378 -152.75 1.05353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 49800 383.2475 1160.0663 1766.6837 54.7432 -259108.9688 29535.7895 85.1805 0.0000 16023.6887 -210099.5694 138.7183 -226123.2581 -210051.7778 138.7183 -56.9520 -21.4442 536042.2229 -56.9520 -21.4442 PRESSURE: 49840 112.611 -91.7239 29.7557 -90.5874 -206.698 11.3678 -16.0941 8.9691 40.5925 GPRESSURE: 49840 97.8709 -139.664 -61.4361 -94.0637 -133.343 -3.25947 33.8256 57.0012 91.7419 PRESSAVG: 49840 11.8103 -64.0621 11.2145 -52.0989 -22.5091 -98.697 -41.2047 -87.6718 -9.02324 GPRESSAVG: 49840 6.58789 -67.3436 12.2918 -47.881 -19.1326 -95.0458 -41.7141 -84.5994 -7.35548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49840 CPU: 130.552, 0.00256093/step Wall: 130.552, 0.00256093/step, 0.000398367 hours remaining, 200.929688 MB of memory in use. ENERGY: 49840 372.9555 1158.5099 1777.7678 58.7372 -259188.2269 29664.6623 86.1902 0.0000 15988.0801 -210081.3239 138.4100 -226069.4040 -210032.7959 138.7132 -17.8315 18.7565 536066.8889 -6.5740 -6.6334 PRESSURE: 49880 98.8123 -88.7218 -36.3018 -133.701 -15.3234 -5.70177 -74.9143 -3.75287 92.8654 GPRESSURE: 49880 158.893 -49.0169 -38.1597 -164.35 -16.8634 31.95 -77.503 -5.14351 154.3 PRESSAVG: 49880 126.504 -45.0249 20.1339 -70.3798 -149.703 -70.2887 -24.6161 -69.6462 -27.1108 GPRESSAVG: 49880 125.884 -45.3925 17.1591 -72.3158 -148.241 -70.8433 -21.1744 -67.8358 -27.6888 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49880 CPU: 130.654, 0.00254748/step Wall: 130.654, 0.00254748/step, 0.00036797 hours remaining, 200.929688 MB of memory in use. ENERGY: 49880 376.8867 1150.1653 1776.9159 59.4335 -259438.7669 29912.9881 85.5966 0.0000 16046.4086 -210030.3724 138.9150 -226076.7810 -209981.1821 138.6989 58.7847 98.7764 536235.9408 -16.7699 -16.6819 PRESSURE: 49920 -66.5378 -96.7854 27.7316 -179.082 -346.598 -34.5261 -51.2952 -40.5789 -357.177 GPRESSURE: 49920 -65.1847 -91.0939 -87.9858 -124.142 -316.525 -4.42875 -2.38556 -67.1805 -265.534 PRESSAVG: 49920 161.053 -134.113 45.4704 -205.571 -144.971 -34.6002 -15.9102 -36.895 -6.10655 GPRESSAVG: 49920 159.949 -133.271 44.4001 -206.515 -146.578 -36.0242 -19.7023 -40.2685 -3.24494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49920 CPU: 130.756, 0.00254926/step Wall: 130.756, 0.00254926/step, 0.000339901 hours remaining, 200.929688 MB of memory in use. ENERGY: 49920 353.7772 1181.0624 1778.8323 58.3924 -258632.1195 29217.2146 85.5905 0.0000 15917.9717 -210039.2785 137.8031 -225957.2501 -209991.2767 138.5999 -256.7711 -215.7480 536767.7120 3.3253 3.3752 PRESSURE: 49960 123.64 -81.7534 46.019 -175.906 -143.243 20.1009 -9.4444 -17.2327 29.3015 GPRESSURE: 49960 176.464 -49.3809 -11.5369 -222.943 -103.393 -17.0677 14.8994 -85.4489 56.5959 PRESSAVG: 49960 185.176 -74.0158 -32.2287 -163.415 -68.266 -33.4268 -103.301 -54.1471 -53.8939 GPRESSAVG: 49960 182.938 -78.2239 -29.5033 -158.233 -68.3077 -37.5645 -106.401 -55.7809 -50.7941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49960 CPU: 130.858, 0.00255555/step Wall: 130.858, 0.00255555/step, 0.000312345 hours remaining, 200.929688 MB of memory in use. ENERGY: 49960 365.7378 1136.6978 1779.5359 63.9622 -258950.6090 29497.7209 87.0051 0.0000 15989.8137 -210030.1356 138.4250 -226019.9493 -209980.0049 138.7057 3.2328 43.2223 536002.2714 21.0052 21.2786 PRESSURE: 50000 -19.2405 16.5617 6.02023 -120.858 131.603 -21.9257 -17.6364 -42.4562 80.7632 GPRESSURE: 50000 -21.9046 39.9967 -3.64719 -148.596 204.545 -4.45285 10.737 -111.101 121.722 PRESSAVG: 50000 44.5807 -39.8595 1.01789 -152.397 -104.575 -50.8246 -39.9894 -83.1672 23.4084 GPRESSAVG: 50000 46.4418 -40.8173 1.24565 -155.259 -104.46 -46.4537 -41.7091 -83.9687 20.5735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50000 CPU: 130.962, 0.00259424/step Wall: 130.962, 0.00259424/step, 0.000288249 hours remaining, 200.929688 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: 50000 378.9032 1193.9211 1780.4771 64.9945 -259224.5564 29588.8350 83.3204 0.0000 16143.4987 -209990.6067 139.7555 -226134.1053 -209942.3353 138.9562 64.3753 101.4540 535505.1800 -12.1952 -12.4815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES PRESSURE: 50040 62.2523 -38.5388 16.3646 -196.515 -32.0127 -124.155 -2.61179 -140.317 -176.264 GPRESSURE: 50040 104.886 -43.3002 -29.6377 -183.888 13.1232 -125.289 51.0956 -131.66 -140.684 PRESSAVG: 50040 160.918 -18.1765 -6.53364 -170.349 -52.4228 -6.75104 -18.6038 -20.1564 -105.592 GPRESSAVG: 50040 160.021 -21.4999 -10.6445 -167.914 -49.0956 -13.3482 -15.1809 -19.6122 -107.528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50040 CPU: 131.083, 0.00301864/step Wall: 131.083, 0.00301864/step, 0.000301864 hours remaining, 200.929688 MB of memory in use. ENERGY: 50040 384.7578 1170.7542 1776.4612 57.1028 -258962.2500 29506.3915 88.6443 0.0000 15957.6942 -210020.4440 138.1470 -225978.1382 -209972.4133 138.8792 -48.6746 -7.5585 535404.6285 0.9676 1.1325 PRESSURE: 50080 -162.772 -144.569 21.627 -261.571 -359.033 -61.9915 -56.0564 -81.7623 -453.503 GPRESSURE: 50080 -158.652 -97.2086 36.1325 -269.582 -295.607 -1.98784 -75.2653 -98.5083 -411.311 PRESSAVG: 50080 122.225 -28.4357 27.2325 -166.624 -59.411 -58.817 -28.8852 -74.5183 -70.7152 GPRESSAVG: 50080 123.612 -24.3177 25.069 -174.088 -61.0063 -52.7185 -28.9783 -68.9937 -69.5464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50080 CPU: 131.185, 0.00255182/step Wall: 131.185, 0.00255182/step, 0.000226828 hours remaining, 200.929688 MB of memory in use. ENERGY: 50080 368.6293 1176.9575 1774.9543 64.6205 -258573.7189 29021.9745 90.4684 0.0000 16012.4805 -210063.6339 138.6213 -226076.1145 -210012.6507 138.2612 -325.1029 -288.5235 536391.7400 -2.6336 -2.3137 PRESSURE: 50120 134.424 21.1367 25.7949 -36.9312 77.0033 -54.2574 -39.847 -42.9739 -128.972 GPRESSURE: 50120 147.218 51.4149 -15.2465 16.1823 124.433 -23.2743 -21.762 -56.4357 -81.4124 PRESSAVG: 50120 98.8043 -15.7084 22.7426 -104.736 -37.098 -72.0993 -56.3601 -70.7992 -15.5836 GPRESSAVG: 50120 97.9803 -21.0835 23.2487 -97.0743 -39.2074 -72.6633 -50.0335 -70.9165 -12.9586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50120 CPU: 131.287, 0.00256159/step Wall: 131.287, 0.00256159/step, 0.000199235 hours remaining, 200.929688 MB of memory in use. ENERGY: 50120 362.8770 1157.7916 1776.3757 56.6417 -259209.8146 29576.4849 85.0846 0.0000 16132.0206 -210062.5385 139.6561 -226194.5591 -210012.3970 139.1350 27.4850 63.4130 535463.0393 15.3742 15.2715 PRESSURE: 50160 160.137 -141.052 -2.30389 -146.523 88.4613 31.0805 -28.8466 50.3159 147.982 GPRESSURE: 50160 216.56 -140.906 -34.2249 -108.753 108.599 14.9465 -36.4328 37.983 184.29 PRESSAVG: 50160 95.9787 -48.017 29.7853 -82.6503 -95.72 -117.144 -13.179 -99.7127 -32.4549 GPRESSAVG: 50160 99.4574 -43.4922 34.0428 -86.2381 -93.8827 -117.345 -15.4895 -98.0501 -36.9696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50160 CPU: 131.389, 0.00254325/step Wall: 131.389, 0.00254325/step, 0.00016955 hours remaining, 200.929688 MB of memory in use. ENERGY: 50160 365.8217 1159.4929 1775.3217 57.9809 -259208.9092 29688.7315 86.3451 0.0000 16018.1271 -210057.0883 138.6702 -226075.2154 -210005.3547 138.9649 132.1936 169.8165 535036.6162 -10.7320 -10.4650 PRESSURE: 50200 344.004 -190.449 -9.30459 -180.613 16.0008 60.109 -18.9044 75.4449 -182.955 GPRESSURE: 50200 311.685 -217.028 19.7221 -211.52 89.454 19.29 -38.3301 77.4011 -111.754 PRESSAVG: 50200 169.463 -108.979 -65.5304 -96.917 -62.5556 -43.8282 -76.7815 -24.1378 -96.2165 GPRESSAVG: 50200 165.541 -113.803 -66.875 -88.5831 -59.1312 -44.8267 -75.1133 -25.4459 -96.2227 TIMING: 50200 CPU: 131.491, 0.00254615/step Wall: 131.491, 0.00254615/step, 0.000141453 hours remaining, 200.929688 MB of memory in use. ENERGY: 50200 365.3461 1165.1760 1773.8299 67.5081 -259222.9786 29696.0045 81.9029 0.0000 16089.3478 -209983.8632 139.2867 -226073.2110 -209935.7745 138.6637 59.0165 96.4619 535034.4249 3.5635 3.3956 PRESSURE: 50240 -9.59158 -47.6916 -60.569 -76.0629 -56.0998 -95.8808 -35.3788 -74.3802 -237.153 GPRESSURE: 50240 45.3308 -93.6508 -87.1465 -54.2291 -19.2352 -136.223 -14.5626 -50.7259 -220.044 PRESSAVG: 50240 128.247 -169.09 -12.9876 -178.426 0.167783 -105.945 -4.57809 -89.0422 -124.353 GPRESSAVG: 50240 129.481 -165.257 -11.967 -188.161 -2.79886 -101.759 -8.67507 -92.2047 -122.263 TIMING: 50240 CPU: 131.593, 0.00255165/step Wall: 131.593, 0.00255165/step, 0.000113407 hours remaining, 200.929688 MB of memory in use. ENERGY: 50240 379.9928 1172.3208 1779.3562 56.8153 -258917.5863 29417.0300 86.0408 0.0000 16017.0753 -210008.9552 138.6611 -226026.0304 -209959.5093 138.6493 -100.9481 -64.6493 535807.6872 1.3540 1.4731 PRESSURE: 50280 249.303 28.9176 -54.4978 -2.25505 107.458 13.1269 -63.2352 48.8567 -2.83691 GPRESSURE: 50280 278.659 4.62236 -47.2115 -2.49892 148.534 39.2192 -79.1843 68.7887 32.2059 PRESSAVG: 50280 131.603 -148.153 17.1133 -180.595 -102.103 -85.7499 28.0171 -61.986 -32.6791 GPRESSAVG: 50280 134.652 -153.183 18.6113 -177.955 -103.537 -92.123 31.5924 -56.7652 -33.9046 TIMING: 50280 CPU: 131.695, 0.00254744/step Wall: 131.695, 0.00254744/step, 8.49146e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 50280 368.6534 1179.2301 1770.4571 58.9627 -259161.6456 29666.9949 85.5900 0.0000 16027.9137 -210003.8436 138.7549 -226031.7573 -209956.2733 138.9166 117.9748 153.1328 535889.4385 -1.0596 -0.9296 PRESSURE: 50320 33.4833 -112.658 13.223 -134.07 78.4546 -45.9747 35.2704 -25.3712 -93.6728 GPRESSURE: 50320 69.3125 -114.187 -4.71329 -117.18 108.633 -20.8619 48.683 -71.3993 -43.4453 PRESSAVG: 50320 33.5186 15.021 -32.8127 -10.7433 -4.06378 -98.1295 -24.6999 -65.3325 -76.6247 GPRESSAVG: 50320 32.865 22.1249 -35.7571 -10.8785 -2.79785 -93.887 -27.8766 -71.8295 -77.095 TIMING: 50320 CPU: 131.797, 0.0025473/step Wall: 131.797, 0.0025473/step, 5.66067e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 50320 392.5775 1176.6139 1774.7682 51.0517 -259401.4106 29801.1097 84.8909 0.0000 16099.4260 -210020.9727 139.3740 -226120.3988 -209969.5643 139.3807 6.0884 44.8335 535914.1111 -15.7233 -15.6760 PRESSURE: 50360 47.9024 112.091 26.5618 109.614 -52.2422 77.9624 81.6484 57.9973 104.493 GPRESSURE: 50360 78.9292 133.723 11.75 159.58 -61.199 40.5003 75.9106 10.923 190.005 PRESSAVG: 50360 68.7389 4.11556 -58.8409 -7.6463 -21.8221 -19.4399 -17.6519 -24.7158 -39.1675 GPRESSAVG: 50360 65.6855 4.79862 -56.5938 -6.45066 -24.989 -17.5572 -21.6845 -26.1262 -33.8834 TIMING: 50360 CPU: 131.899, 0.00255138/step Wall: 131.899, 0.00255138/step, 2.83487e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 50360 373.0351 1181.0303 1777.7054 61.0844 -259323.4927 29689.8740 84.4860 0.0000 16099.8995 -210056.3781 139.3781 -226156.2775 -210004.3514 138.9581 33.3844 69.2451 535566.5947 2.5831 2.2710 PRESSURE: 50400 240.874 -67.2863 -89.8583 -56.9494 -77.902 -114.331 -15.3959 -162.017 81.6181 GPRESSURE: 50400 215.882 -28.8601 -59.0213 -88.4567 -15.0447 -139.082 -52.7467 -155.851 138.994 PRESSAVG: 50400 -21.5712 -46.5354 -59.2301 -41.1718 -56.4094 -9.48901 13.4948 -42.8882 47.9681 GPRESSAVG: 50400 -20.9008 -52.5961 -53.7499 -33.7106 -55.2447 -9.05502 11.3822 -44.9564 46.4823 TIMING: 50400 CPU: 132.001, 0.00254486/step Wall: 132.001, 0.00254486/step, 0 hours remaining, 200.929688 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: 50400 380.5340 1172.2359 1769.9521 63.0950 -259328.5648 29753.6521 84.0846 0.0000 16050.0269 -210054.9842 138.9463 -226105.0112 -210005.3935 138.5599 81.5299 113.2772 535132.4145 -10.0041 -9.8877 TCL: Setting parameter langevintemp to 143 TCL: Setting parameter langevinpistontemp to 143 TCL: Running for 600 steps PRESSURE: 50400 238.464 -66.6659 -88.8541 -56.329 -80.1776 -113.255 -14.3914 -160.941 81.3277 GPRESSURE: 50400 215.984 -29.1636 -59.0038 -88.7601 -15.2904 -139.006 -52.7289 -155.776 138.667 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 380.5340 1172.2359 1769.9521 63.0950 -259328.5661 29753.6519 84.0846 0.0000 16049.5436 -210055.4690 138.9421 -226105.0126 -210004.9503 138.9421 79.8713 113.1200 535132.4145 79.8713 113.1200 PRESSURE: 50440 -23.332 -52.1936 -16.1443 -36.9416 -31.4107 -90.3945 36.2151 -121.676 -240.251 GPRESSURE: 50440 -0.276041 -81.448 -27.6149 -71.8179 30.3647 -98.9705 33.7307 -94.1961 -219.807 PRESSAVG: 50440 182.028 -57.7799 -64.5853 -45.0809 -10.6822 -167.744 -0.247132 -215.506 -130.1 GPRESSAVG: 50440 183.76 -58.5935 -71.8894 -49.2206 -8.90542 -171.216 10.5569 -204.861 -133.515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50440 CPU: 132.108, 0.00254418/step Wall: 132.108, 0.00254418/step, 0.000395762 hours remaining, 200.929688 MB of memory in use. ENERGY: 50440 385.9365 1168.3676 1765.8487 55.7439 -259157.5183 29501.8480 88.6018 0.0000 16207.3811 -209983.7908 140.3085 -226191.1719 -209931.1859 139.5311 -98.3313 -63.2394 535261.6055 13.7486 13.7800 PRESSURE: 50480 95.0541 0.619613 -18.4238 7.65877 34.0843 -94.3053 -25.2218 -74.3661 -66.5444 GPRESSURE: 50480 105.175 -20.0374 -67.6553 -44.5423 45.6116 -139.496 -19.0545 -37.8052 15.1605 PRESSAVG: 50480 66.703 -9.97327 -31.8221 2.75833 0.326243 -54.7116 -14.959 -62.1962 -64.3038 GPRESSAVG: 50480 65.4829 -8.81917 -30.1862 5.75103 0.455718 -57.3413 -19.8977 -65.4545 -62.731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50480 CPU: 132.21, 0.00254677/step Wall: 132.21, 0.00254677/step, 0.000367866 hours remaining, 200.929688 MB of memory in use. ENERGY: 50480 388.3527 1177.4894 1787.0509 61.1455 -259074.9984 29597.4715 92.3769 0.0000 16034.8143 -209936.2973 138.8146 -225971.1116 -209886.2799 139.3847 20.8647 55.3157 535355.0184 0.9085 1.0692 PRESSURE: 50520 -58.3288 -49.7363 -29.4504 -102.606 -127.688 -159.647 -87.7808 -99.838 -131.198 GPRESSURE: 50520 7.67186 42.8271 -27.8826 -183.892 -103.343 -125.206 -130.04 -92.242 -109.515 PRESSAVG: 50520 33.9692 -73.3287 -6.964 -93.6874 -15.1352 -91.4135 -42.0489 -46.7557 3.70895 GPRESSAVG: 50520 34.2688 -72.8081 -7.02066 -102.894 -17.8988 -86.5426 -42.6798 -48.618 6.49761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50520 CPU: 132.312, 0.00255418/step Wall: 132.312, 0.00255418/step, 0.000340558 hours remaining, 200.929688 MB of memory in use. ENERGY: 50520 382.1793 1137.5207 1784.0008 54.2653 -258727.0667 29309.1629 78.6082 0.0000 16039.5746 -209941.7548 138.8558 -225981.3294 -209888.5206 139.1075 -105.7383 -68.3954 535435.6108 7.5143 7.6225 PRESSURE: 50560 74.0227 -59.1741 51.5238 -163.452 -100.62 -235.949 -40.2286 -160.998 -81.9918 GPRESSURE: 50560 100.888 -40.5199 3.83327 -244.207 -55.597 -282.548 2.43665 -181.147 -45.5323 PRESSAVG: 50560 36.9268 -20.4354 7.23632 -106.091 14.8513 -152.302 -71.1334 -83.6093 -30.2712 GPRESSAVG: 50560 36.487 -12.8986 1.03383 -106.798 15.2303 -151.283 -66.5498 -92.4002 -30.3724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50560 CPU: 132.414, 0.00254722/step Wall: 132.414, 0.00254722/step, 0.000311327 hours remaining, 200.929688 MB of memory in use. ENERGY: 50560 362.4251 1181.1762 1770.6406 58.0289 -258874.7019 29405.0559 78.2092 0.0000 16103.5365 -209915.6296 139.4096 -226019.1660 -209864.0828 138.8322 -36.1963 -0.0805 534914.4350 7.1690 7.1149 PRESSURE: 50600 159.511 -83.5061 -124.228 -132.744 66.8002 -161.492 -200.04 -93.8447 -0.547447 GPRESSURE: 50600 214.939 -128.755 -120.727 -99.1795 86.1305 -118.917 -258.468 -57.9774 28.0614 PRESSAVG: 50600 126.774 -78.0715 -15.9587 -165.7 -22.1328 -164.915 -101.265 -97.6564 -33.8588 GPRESSAVG: 50600 127.623 -82.1243 -8.29553 -163.759 -20.7031 -162.501 -108.569 -96.8724 -36.9086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50600 CPU: 132.516, 0.00254557/step Wall: 132.516, 0.00254557/step, 0.000282841 hours remaining, 200.929688 MB of memory in use. ENERGY: 50600 382.2212 1166.6722 1767.4589 60.9838 -259201.4467 29659.5589 85.0281 0.0000 16134.9640 -209944.5595 139.6816 -226079.5235 -209892.4359 139.2151 75.2545 109.7102 534901.6926 23.5941 23.3371 PRESSURE: 50640 -99.3985 -36.8431 37.5881 -10.8825 -177.061 -67.9562 40.7182 -17.1526 -181.514 GPRESSURE: 50640 -41.5228 -88.3816 102.419 25.7739 -184.071 -31.2293 11.1482 -13.405 -120.051 PRESSAVG: 50640 36.9705 -133.145 60.2449 -143.767 -35.4353 -128.242 19.1542 -62.7175 -22.7882 GPRESSAVG: 50640 38.0696 -129.767 60.9465 -145.84 -37.1197 -138.858 24.9544 -57.1221 -23.4145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50640 CPU: 132.618, 0.00255615/step Wall: 132.618, 0.00255615/step, 0.000255615 hours remaining, 200.929688 MB of memory in use. ENERGY: 50640 388.1247 1175.7269 1780.7783 56.9744 -258793.8882 29359.3676 85.8902 0.0000 16036.2281 -209910.7980 138.8269 -225947.0261 -209862.4269 139.4716 -152.6579 -115.2148 535834.8771 -7.0843 -7.4882 PRESSURE: 50680 -66.542 -114.57 -106.55 -123.641 -202.997 -57.0514 5.38125 -60.7281 -357.821 GPRESSURE: 50680 -12.6607 -115.009 -114.164 -116.716 -158.308 -44.8807 40.5348 -58.2357 -348.13 PRESSAVG: 50680 137.618 43.367 -107.204 55.2049 -78.5661 -45.1484 -56.0816 -18.2273 -61.8513 GPRESSAVG: 50680 140.38 37.2144 -107.336 58.0672 -79.5262 -34.2853 -62.3293 -18.8451 -64.1732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50680 CPU: 132.721, 0.00255712/step Wall: 132.721, 0.00255711/step, 0.000227299 hours remaining, 200.929688 MB of memory in use. ENERGY: 50680 383.9046 1175.8674 1772.4415 59.0149 -258746.5224 29244.5515 89.2282 0.0000 16163.8952 -209857.6190 139.9321 -226021.5142 -209809.3649 139.3722 -209.1202 -173.0330 535975.7535 -0.9332 -1.1064 PRESSURE: 50720 78.9175 -11.1196 -2.45561 -27.3754 84.2716 47.1241 173.479 -5.97788 -62.9142 GPRESSURE: 50720 116.543 -6.34903 -75.0501 -2.88662 117.55 74.2754 166.013 -58.4797 -26.5627 PRESSAVG: 50720 55.7894 -61.2172 -34.5752 -79.4637 86.2615 -50.8119 118.713 -79.6022 -116.731 GPRESSAVG: 50720 53.2855 -56.791 -38.842 -76.9606 88.1541 -51.3669 127.238 -74.7509 -117.57 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50720 CPU: 132.822, 0.00254189/step Wall: 132.822, 0.00254189/step, 0.000197702 hours remaining, 200.929688 MB of memory in use. ENERGY: 50720 373.2469 1169.9769 1770.2565 59.0876 -259126.4175 29701.0109 92.8030 0.0000 16101.9733 -209858.0625 139.3960 -225960.0358 -209808.9958 139.6114 33.4250 69.1769 535554.8435 8.4401 7.9566 PRESSURE: 50760 83.3411 -46.2963 -244.249 -76.8036 -74.1932 -27.0567 -70.4983 -105.879 76.6774 GPRESSURE: 50760 101.193 -21.7542 -224.029 -78.0321 1.69556 -47.5295 -99.3902 -43.8439 90.9537 PRESSAVG: 50760 -21.0726 -71.5637 -86.6066 -94.0491 -36.6835 26.0115 97.6593 -45.2831 -17.4502 GPRESSAVG: 50760 -25.4508 -75.1332 -85.071 -91.3995 -38.4007 19.1002 89.3168 -43.1475 -11.0909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50760 CPU: 132.924, 0.00254013/step Wall: 132.924, 0.00254013/step, 0.000169342 hours remaining, 200.929688 MB of memory in use. ENERGY: 50760 369.6694 1173.5607 1794.7038 58.8145 -258983.8594 29522.4635 87.0515 0.0000 16168.5742 -209809.0218 139.9726 -225977.5961 -209756.8113 139.6739 28.6084 64.6140 535593.9627 -25.0688 -24.9808 PRESSURE: 50800 -95.1436 -129.919 122.375 -155.224 -305.625 -74.8448 229.89 -146.553 -92.9279 GPRESSURE: 50800 -69.6528 -141.39 120.128 -152.282 -252.181 -17.588 186.38 -225.577 -65.0901 PRESSAVG: 50800 41.8056 -25.149 -8.67812 -61.8164 52.0418 -37.0123 126.504 -114.591 -72.9303 GPRESSAVG: 50800 43.5431 -20.0626 -7.37192 -66.769 52.1786 -37.4468 123.816 -115.905 -75.0558 TIMING: 50800 CPU: 133.026, 0.00255003/step Wall: 133.026, 0.00255003/step, 0.000141668 hours remaining, 200.929688 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: 50800 371.7070 1183.9288 1790.0570 54.4925 -258676.4000 29230.2729 90.1695 0.0000 16170.9933 -209784.7791 139.9935 -225955.7724 -209733.7594 140.0956 -164.5655 -128.9747 536423.9147 6.9724 6.8886 PRESSURE: 50840 131.154 -38.4009 -19.4654 -25.4948 -17.6271 -130.93 -11.8541 -215.568 -61.7496 GPRESSURE: 50840 123.48 -104.679 -2.0454 39.9495 14.6919 -79.4259 -40.4161 -247.917 16.3816 PRESSAVG: 50840 110.735 -45.162 -15.0777 -44.673 -38.0677 -81.0357 40.829 -164.161 -48.3971 GPRESSAVG: 50840 110.668 -52.4205 -17.3645 -45.3617 -36.9399 -78.4903 38.9077 -166.922 -48.592 TIMING: 50840 CPU: 133.128, 0.0025623/step Wall: 133.128, 0.0025623/step, 0.00011388 hours remaining, 200.929688 MB of memory in use. ENERGY: 50840 372.6537 1133.9134 1775.8278 58.6723 -259071.0813 29683.1783 88.7398 0.0000 16138.9733 -209819.1226 139.7163 -225958.0960 -209771.5186 139.6881 17.2590 51.5180 535900.4895 8.0902 8.3786 PRESSURE: 50880 145.55 -101.148 175.551 -69.6587 -31.1987 -209.43 152.096 -240.38 -35.9607 GPRESSURE: 50880 152.647 -165.956 162.263 26.9675 -4.15613 -291.962 115.844 -273.108 44.0476 PRESSAVG: 50880 19.1787 -79.2282 84.6512 -51.1023 -39.5552 -39.8173 80.0693 -96.0085 -3.40954 GPRESSAVG: 50880 18.2096 -72.4262 85.2341 -54.0451 -40.9881 -43.4966 89.0476 -99.6124 -0.360215 TIMING: 50880 CPU: 133.23, 0.00254768/step Wall: 133.23, 0.00254768/step, 8.49225e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 50880 384.6812 1135.6357 1793.0108 59.6700 -259087.2609 29678.5736 90.7469 0.0000 16132.8257 -209812.1169 139.6631 -225944.9426 -209763.6463 139.8129 26.1302 64.1795 536013.9665 -7.9287 -7.7129 PRESSURE: 50920 -110.894 -107.666 69.4261 -52.6969 -218.114 -63.8003 -32.8083 -81.1775 -108.529 GPRESSURE: 50920 -37.9148 -55.3192 108.685 -64.4982 -195.28 -58.0339 -20.3467 -177.114 -91.5651 PRESSAVG: 50920 84.1491 -45.035 32.2496 -1.37597 -19.1404 -109.096 -36.6937 -132.584 -36.145 GPRESSAVG: 50920 84.0191 -47.1039 36.3076 4.5045 -18.3209 -99.4034 -38.2742 -132.358 -37.0911 TIMING: 50920 CPU: 133.332, 0.00255111/step Wall: 133.332, 0.00255111/step, 5.66914e-05 hours remaining, 200.917969 MB of memory in use. ENERGY: 50920 382.5634 1188.1471 1786.8461 51.5589 -258926.0803 29487.2406 85.8259 0.0000 16160.7066 -209783.1918 139.9045 -225943.8984 -209734.2928 140.1644 -145.8459 -108.2532 536645.5584 9.6212 9.5357 PRESSURE: 50960 -28.6664 -59.6537 -4.47944 -39.8977 -0.0292813 -5.82853 -99.3441 -28.0867 -93.5963 GPRESSURE: 50960 42.991 -53.5817 -34.4149 -70.8237 -3.21461 -20.8855 -98.7671 1.23472 -48.9416 PRESSAVG: 50960 58.8452 -114.863 58.2352 -70.9329 -10.9329 1.914 -49.5108 -14.7112 -82.1855 GPRESSAVG: 50960 63.1642 -117.217 51.4263 -70.0946 -10.7582 -0.913046 -46.7197 -17.1485 -86.5429 TIMING: 50960 CPU: 133.434, 0.0025444/step Wall: 133.434, 0.0025444/step, 2.82711e-05 hours remaining, 200.917969 MB of memory in use. ENERGY: 50960 351.7915 1193.0383 1789.7578 56.1724 -259011.9901 29551.0288 87.9882 0.0000 16238.0025 -209744.2105 140.5736 -225982.2130 -209693.9249 140.3108 -40.7640 -3.0551 536183.2539 -11.4244 -11.3790 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 277.599 47.5921 71.3301 11.3357 -178.725 -2.74725 54.9336 -36.8195 62.2088 GPRESSURE: 51000 302.66 90.0907 101.64 -45.8843 -130.185 15.0459 -22.558 -80.5745 93.5953 PRESSAVG: 51000 88.8456 -92.6361 -64.5794 -106.249 -32.6738 -19.8273 -117.196 -51.891 -75.3596 GPRESSAVG: 51000 90.8074 -91.389 -58.7982 -106.125 -36.2499 -20.7687 -127.076 -45.1741 -73.241 TIMING: 51000 CPU: 133.575, 0.0035294/step Wall: 133.575, 0.0035294/step, 0 hours remaining, 200.917969 MB of memory in use. ENERGY: 51000 377.8826 1147.6766 1771.6047 59.9472 -258959.0592 29582.5693 92.3285 0.0000 16187.4518 -209739.5986 140.1360 -225927.0504 -209688.4529 139.7154 53.6941 88.6903 535974.5886 -6.3959 -6.2278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 TCL: Setting parameter langevintemp to 144 TCL: Setting parameter langevinpistontemp to 144 TCL: Running for 600 steps PRESSURE: 51000 277.289 46.4641 71.892 10.208 -179.25 -4.87146 55.4953 -38.9441 58.6681 GPRESSURE: 51000 302.758 90.3562 101.808 -45.6186 -130.409 14.7614 -22.3899 -80.8594 93.7718 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 51000 377.8826 1147.6766 1771.6047 59.9472 -258959.0589 29582.5694 92.3285 0.0000 16186.9608 -209740.0891 140.1318 -225927.0499 -209689.7609 140.1318 52.2357 88.7066 535974.5886 52.2357 88.7066 PRESSURE: 51040 32.2391 -38.1461 -33.7512 -64.516 -18.153 -24.7267 -14.1394 -47.9841 -351.251 GPRESSURE: 51040 26.3802 -14.715 -31.6545 -63.4115 42.8857 -59.2609 -16.8353 -82.9093 -302.774 PRESSAVG: 51040 96.817 -33.9771 31.6678 -76.7579 -46.8001 -36.3892 34.9578 -64.1488 -69.7063 GPRESSAVG: 51040 91.2879 -28.7079 25.9701 -79.5424 -43.9628 -31.8682 39.4298 -74.5605 -67.7849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51040 CPU: 133.686, 0.00256107/step Wall: 133.686, 0.00256107/step, 0.000398389 hours remaining, 200.917969 MB of memory in use. ENERGY: 51040 388.1410 1165.2334 1780.4638 57.2172 -258808.3271 29361.8526 89.6598 0.0000 16211.7922 -209753.9671 140.3467 -225965.7593 -209703.1634 140.2263 -112.3881 -77.8361 536439.1108 -6.5631 -6.8199 PRESSURE: 51080 -115.85 12.3366 111.733 21.3184 -107.98 -38.188 181.555 -59.532 -48.2468 GPRESSURE: 51080 -76.5492 53.4371 85.4583 9.17008 -50.6059 -59.8973 125.233 -46.2729 -28.0266 PRESSAVG: 51080 78.786 -41.1308 18.1943 -44.6113 -10.5092 -88.3556 58.8092 -110.763 -66.6753 GPRESSAVG: 51080 78.5629 -51.4187 16.9363 -45.5 -11.9939 -97.2395 60.2713 -102.161 -65.5593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51080 CPU: 133.788, 0.00255887/step Wall: 133.788, 0.00255887/step, 0.000369614 hours remaining, 200.917969 MB of memory in use. ENERGY: 51080 385.4092 1174.4209 1763.5014 60.1868 -258847.8881 29406.4777 87.6294 0.0000 16212.8034 -209757.4593 140.3555 -225970.2627 -209705.2068 140.3094 -90.6920 -51.7272 535809.0894 0.5338 0.3366 PRESSURE: 51120 -63.289 -110.469 -25.3828 -170.58 42.3344 -156.512 49.0766 -191.345 -27.0625 GPRESSURE: 51120 -28.314 -103.723 42.1512 -169.254 85.3471 -156.713 40.3705 -181.641 -9.57161 PRESSAVG: 51120 -33.0894 -73.5385 16.9225 -88.1014 76.9034 -66.5414 102.546 -96.7827 -73.9211 GPRESSAVG: 51120 -33.6989 -69.7304 28.235 -82.1497 76.3593 -58.826 99.2685 -99.1073 -73.0268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51120 CPU: 133.89, 0.00254518/step Wall: 133.89, 0.00254518/step, 0.000339358 hours remaining, 200.917969 MB of memory in use. ENERGY: 51120 381.8297 1152.9068 1790.8555 55.4094 -258828.1994 29474.4625 81.3718 0.0000 16171.9068 -209719.4568 140.0014 -225891.3636 -209670.2947 140.0341 -16.0057 15.8205 535501.6722 -10.0357 -10.1222 PRESSURE: 51160 -121.897 -49.2092 91.5558 -158.325 -264.017 -10.2415 119.477 -24.4797 -20.3561 GPRESSURE: 51160 -5.89904 2.64924 93.863 -198.706 -259.763 10.6163 124.744 37.9648 -37.6724 PRESSAVG: 51160 117.415 -42.5305 48.9632 -134.924 -122.132 -99.8569 97.1202 -125.689 5.32095 GPRESSAVG: 51160 119.519 -42.2881 53.6312 -140.862 -121.577 -102.286 96.6435 -129.681 2.8458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51160 CPU: 133.992, 0.00256002/step Wall: 133.992, 0.00256003/step, 0.000312892 hours remaining, 200.917969 MB of memory in use. ENERGY: 51160 370.7560 1153.2047 1771.8429 56.6552 -258603.0406 29307.1433 82.9707 0.0000 16145.6816 -209714.7861 139.7744 -225860.4677 -209663.2969 140.2096 -135.4236 -101.1116 535807.4146 0.2015 0.2627 PRESSURE: 51200 71.9591 -159.499 -98.7501 -268.373 52.3773 -86.9267 -122.554 -54.603 77.9214 GPRESSURE: 51200 143.717 -123.296 -174.574 -301.669 75.2678 -102.862 -54.7706 -41.1687 96.3134 PRESSAVG: 51200 -3.63433 -73.1514 -30.0753 -192.434 -2.46863 -23.1329 -20.4531 -18.0026 -2.19529 GPRESSAVG: 51200 -2.10788 -71.9767 -40.6589 -201.127 -4.17636 -23.692 -17.3144 -15.1095 -2.19548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51200 CPU: 134.094, 0.0025404/step Wall: 134.094, 0.0025404/step, 0.000282267 hours remaining, 200.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51200 364.2364 1187.9718 1776.8582 56.4329 -258931.0238 29596.2548 91.8935 0.0000 16172.4316 -209684.9447 140.0060 -225857.3762 -209630.3821 140.0930 67.4193 105.0995 534849.9045 -2.7661 -2.8266 PRESSURE: 51240 102.948 -14.9453 62.7069 -83.833 34.1515 -38.7061 -13.0921 51.7905 -14.0989 GPRESSURE: 51240 138.313 -52.0462 80.3997 -55.3861 83.2524 -54.7753 -3.00817 62.3828 3.81535 PRESSAVG: 51240 37.197 42.3021 -71.781 -31.728 4.62288 -100.301 -127.244 -29.05 -47.7184 GPRESSAVG: 51240 33.2621 41.8369 -70.2059 -18.232 7.1519 -104.209 -126.419 -22.8249 -47.2543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51240 CPU: 134.196, 0.00256807/step Wall: 134.196, 0.00256807/step, 0.000256807 hours remaining, 200.917969 MB of memory in use. ENERGY: 51240 367.7510 1196.0952 1772.6330 57.7706 -258874.1882 29532.6346 86.9354 0.0000 16171.8993 -209688.4690 140.0014 -225860.3683 -209635.8865 140.1738 41.0002 75.1270 535105.1302 -1.9662 -2.2801 PRESSURE: 51280 -241.769 19.1618 -65.1545 -4.50706 -74.1004 -72.5604 -131.061 10.192 -269.265 GPRESSURE: 51280 -186.051 32.0005 -22.3978 -14.083 -56.2899 -76.9982 -133.689 -22.216 -231.701 PRESSAVG: 51280 -71.1859 15.1837 30.9349 -35.2928 105.085 -57.4286 -50.1186 31.0067 -92.2622 GPRESSAVG: 51280 -68.4802 18.7227 35.8124 -45.4024 104.802 -53.0219 -52.2302 29.1229 -93.7137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51280 CPU: 134.299, 0.00255756/step Wall: 134.299, 0.00255756/step, 0.000227338 hours remaining, 200.917969 MB of memory in use. ENERGY: 51280 386.5338 1154.0504 1776.0643 56.3461 -258426.3187 29117.8789 85.7275 0.0000 16215.0690 -209634.6488 140.3751 -225849.7177 -209586.4028 140.7185 -195.0449 -158.0139 535709.9515 -19.4544 -19.1306 PRESSURE: 51320 41.8042 56.4204 27.4497 66.3218 64.9304 -49.2701 24.7227 -43.695 -169.946 GPRESSURE: 51320 55.2541 35.6972 41.4243 128.246 114.684 -17.4431 40.0323 -62.058 -129.345 PRESSAVG: 51320 99.1183 41.5087 -31.24 42.1732 0.161786 -106.407 -53.7202 -61.0718 -103.352 GPRESSAVG: 51320 98.1273 36.2123 -40.6815 43.8162 1.44218 -100.167 -52.4453 -67.2332 -103.203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51320 CPU: 134.401, 0.00255483/step Wall: 134.401, 0.00255483/step, 0.000198709 hours remaining, 200.917969 MB of memory in use. ENERGY: 51320 380.6924 1164.6081 1781.6847 60.2107 -258823.4035 29469.8283 84.7312 0.0000 16225.0132 -209656.6349 140.4612 -225881.6481 -209603.5192 140.5339 -21.0705 13.5309 535157.4862 -1.3572 -1.2111 PRESSURE: 51360 109.383 -53.246 -77.0915 -31.7551 46.1762 -143.161 -104.719 -190.038 -66.0952 GPRESSURE: 51360 159.303 18.0253 -65.6175 -18.5134 52.2625 -179.587 -140.417 -139.051 -10.5568 PRESSAVG: 51360 105.641 -2.59182 -69.2863 10.9665 51.5124 -33.7075 -74.2257 -57.4956 -109.127 GPRESSAVG: 51360 104.225 1.07068 -64.4808 11.7676 49.1394 -35.8294 -72.4865 -52.3378 -105.422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51360 CPU: 134.503, 0.00255751/step Wall: 134.503, 0.00255751/step, 0.000170501 hours remaining, 200.917969 MB of memory in use. ENERGY: 51360 368.6249 1181.5766 1772.7130 58.2663 -258692.5324 29323.9447 82.9401 0.0000 16269.9392 -209634.5276 140.8501 -225904.4668 -209585.9299 140.3732 29.8212 67.0028 534666.3175 16.0090 15.9807 PRESSURE: 51400 -75.2173 -10.8072 5.07122 36.4744 55.7952 -146.132 -39.9693 -205.949 -231.711 GPRESSURE: 51400 -0.635139 -36.0495 16.3869 20.1694 37.2821 -152.96 -90.5137 -159.392 -184.826 PRESSAVG: 51400 139.695 -73.5669 5.03197 -37.717 7.08933 -95.9042 -48.6954 -149.819 -128.575 GPRESSAVG: 51400 143.478 -73.396 -1.19102 -31.1062 7.9062 -103.906 -45.9054 -144.657 -133.74 TIMING: 51400 CPU: 134.605, 0.00255332/step Wall: 134.605, 0.00255332/step, 0.000141851 hours remaining, 200.917969 MB of memory in use. ENERGY: 51400 382.2591 1167.6263 1772.4397 53.7999 -258696.0739 29293.9399 81.8705 0.0000 16361.2077 -209582.9309 141.6402 -225944.1386 -209528.5082 140.7568 -83.7109 -49.3929 535347.6880 6.0700 5.8815 PRESSURE: 51440 60.8517 -80.1836 88.2488 -56.334 9.06302 47.7245 32.1821 21.9805 -51.712 GPRESSURE: 51440 91.5704 -95.3522 14.8256 -29.4084 48.5273 63.298 68.8274 -13.253 -10.269 PRESSAVG: 51440 25.4596 -21.2432 -52.228 22.2009 62.0509 -17.1726 -110.896 -58.9192 -145.153 GPRESSAVG: 51440 22.839 -19.2578 -52.1878 20.6136 62.72 -19.4882 -110.998 -63.2919 -143.784 TIMING: 51440 CPU: 134.708, 0.00255807/step Wall: 134.708, 0.00255807/step, 0.000113692 hours remaining, 200.917969 MB of memory in use. ENERGY: 51440 383.3845 1141.7228 1781.5897 58.1445 -258733.1998 29478.8428 88.8706 0.0000 16249.0104 -209551.6345 140.6689 -225800.6449 -209501.9175 140.7487 6.0676 43.2762 535451.5154 -19.2141 -19.4083 PRESSURE: 51480 66.8553 33.9433 11.2929 35.8695 31.5521 -9.09316 -7.57277 4.97991 -41.8672 GPRESSURE: 51480 55.2874 44.0857 49.5221 19.2414 75.1003 -31.949 -41.3793 -13.5824 34.2472 PRESSAVG: 51480 57.6831 -46.4679 50.4942 -35.4008 -31.8502 -67.4336 8.88792 -72.4534 -18.1569 GPRESSAVG: 51480 60.0879 -51.6677 55.3336 -39.5952 -36.8714 -60.7425 9.35668 -74.4555 -16.602 TIMING: 51480 CPU: 134.81, 0.00254837/step Wall: 134.81, 0.00254837/step, 8.49457e-05 hours remaining, 200.917969 MB of memory in use. ENERGY: 51480 383.1775 1176.6577 1772.7877 65.5350 -258714.2968 29376.7645 87.3982 0.0000 16382.7592 -209469.2170 141.8268 -225851.9762 -209418.3945 140.9959 18.8467 54.8783 535615.1977 2.5587 2.2048 PRESSURE: 51520 26.664 -9.09393 -49.0362 -23.1592 37.3536 -98.9583 -34.5992 -75.9635 -37.0504 GPRESSURE: 51520 49.753 5.38353 3.27004 -12.9332 99.282 -125.809 -83.1758 -39.0146 -11.0368 PRESSAVG: 51520 112.716 -35.7181 42.8891 -33.2394 29.7227 -47.0069 48.7581 -23.0515 -110.903 GPRESSAVG: 51520 110.29 -37.7532 45.998 -25.0561 33.5879 -51.1209 44.2868 -22.9655 -112.192 TIMING: 51520 CPU: 134.912, 0.00255985/step Wall: 134.912, 0.00255985/step, 5.68856e-05 hours remaining, 200.917969 MB of memory in use. ENERGY: 51520 404.8708 1168.6502 1765.9509 66.4736 -258728.3099 29405.8046 92.0610 0.0000 16396.1767 -209428.3222 141.9430 -225824.4989 -209380.7108 141.5253 8.9891 45.9994 535400.8416 10.5121 10.5620 PRESSURE: 51560 113.576 -23.7591 2.04668 -60.6851 148.905 -46.6684 -24.3353 -11.7912 37.7537 GPRESSURE: 51560 112.154 -36.1809 -17.6019 -84.0915 235.236 -16.538 27.8416 -8.37556 64.9187 PRESSAVG: 51560 22.5557 13.0313 -2.90041 -8.1994 16.3205 -63.6338 -0.899789 -32.4822 -40.7465 GPRESSAVG: 51560 22.3943 12.7063 -10.1903 -11.1833 18.9434 -61.4833 0.767375 -31.4205 -42.9813 TIMING: 51560 CPU: 135.014, 0.00256022/step Wall: 135.014, 0.00256022/step, 2.84468e-05 hours remaining, 200.917969 MB of memory in use. ENERGY: 51560 360.2409 1174.5486 1782.5655 60.1100 -258790.2380 29558.4474 91.6790 0.0000 16355.3102 -209407.3364 141.5892 -225762.6466 -209354.8233 141.4892 100.0781 137.4363 535315.0398 -0.6234 -0.5478 PRESSURE: 51600 57.1818 -88.876 32.0959 -92.5497 -119.448 -72.0429 -27.8171 -52.5398 -279.759 GPRESSURE: 51600 88.5302 -75.7232 91.6618 -73.9453 -38.4966 -120.609 -31.6856 16.0838 -286.445 PRESSAVG: 51600 117.625 18.7304 74.4323 -11.0593 26.3503 -65.3511 23.0633 -43.4618 -144.86 GPRESSAVG: 51600 115.814 12.9216 74.5589 -15.4447 24.055 -64.3187 24.4757 -43.1832 -139.723 TIMING: 51600 CPU: 135.116, 0.00253716/step Wall: 135.116, 0.00253716/step, 0 hours remaining, 200.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51600 372.6485 1193.1576 1780.7147 57.5644 -258515.5236 29349.5235 89.1456 0.0000 16272.0227 -209400.7466 140.8682 -225672.7693 -209348.9736 141.1817 -114.0084 -78.8038 535746.5435 -0.2949 0.0484 TCL: Setting parameter langevintemp to 145 TCL: Setting parameter langevinpistontemp to 145 TCL: Running for 600 steps PRESSURE: 51600 52.3591 -87.4112 30.9809 -91.0849 -121.372 -73.0144 -28.9323 -53.5111 -281.428 GPRESSURE: 51600 88.7502 -75.5623 91.7017 -73.7844 -38.4562 -120.701 -31.6459 15.9925 -286.701 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 372.6485 1193.1576 1780.7147 57.5644 -258515.5246 29349.5235 89.1456 0.0000 16271.5302 -209401.2402 140.8639 -225672.7704 -209350.7716 140.8639 -116.8135 -78.8024 535746.5435 -116.8135 -78.8024 PRESSURE: 51640 -55.1115 103.07 23.4345 130.592 -60.4508 -120.138 17.9051 -141.518 -255.289 GPRESSURE: 51640 -4.58123 103.79 -36.6232 142.387 -30.9628 -200.58 38.2245 -88.4472 -211.203 PRESSAVG: 51640 -66.1705 -43.3375 19.4864 -32.6991 136.936 -16.1529 -14.1285 -14.6261 -87.4515 GPRESSAVG: 51640 -57.5375 -42.2363 23.4991 -24.5336 137.027 -17.5764 -17.9536 -16.7608 -95.4078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51640 CPU: 135.224, 0.00254995/step Wall: 135.224, 0.00254995/step, 0.000396658 hours remaining, 200.917969 MB of memory in use. ENERGY: 51640 392.9529 1179.4147 1789.2025 66.2262 -258640.7597 29384.9638 86.5941 0.0000 16386.6270 -209354.7784 141.8603 -225741.4054 -209304.7928 141.4286 -123.6171 -82.2491 536024.7164 -5.5621 -5.3062 PRESSURE: 51680 -45.5124 -68.2843 -0.978815 -50.714 75.8242 30.4353 24.1035 -40.253 -140.923 GPRESSURE: 51680 10.4187 -103.038 28.4031 -35.0759 107.894 72.6216 2.44849 -33.5611 -113.697 PRESSAVG: 51680 101.332 25.1745 18.1565 41.9128 16.344 -53.9934 29.4004 -103.574 -17.872 GPRESSAVG: 51680 100.715 34.2653 19.9442 29.6464 14.2309 -55.6394 28.766 -96.1751 -14.7438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51680 CPU: 135.325, 0.00254541/step Wall: 135.325, 0.00254541/step, 0.000367671 hours remaining, 200.917969 MB of memory in use. ENERGY: 51680 366.7793 1175.5239 1774.4098 56.0415 -258597.0957 29390.6219 93.8467 0.0000 16414.3060 -209325.5666 142.0999 -225739.8726 -209270.5174 141.7653 -36.8703 1.5387 535891.9053 33.2681 33.4008 PRESSURE: 51720 -126.983 115.02 9.61791 71.0262 -80.1252 48.8174 -0.948986 -1.6264 -112.727 GPRESSURE: 51720 -88.8833 53.8194 71.7532 63.3855 -20.954 119.925 -50.8825 -38.5881 -104.166 PRESSAVG: 51720 -25.2746 9.35335 -12.6258 -1.82594 102.546 -18.3921 -13.5534 -76.7956 -99.2043 GPRESSAVG: 51720 -27.4501 7.00443 -18.5085 2.95069 107.339 -10.1194 -13.5367 -79.9818 -101.622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51720 CPU: 135.427, 0.00254553/step Wall: 135.427, 0.00254553/step, 0.000339405 hours remaining, 200.917969 MB of memory in use. ENERGY: 51720 378.3293 1150.7673 1779.2264 55.7790 -258594.5395 29335.0154 92.6716 0.0000 16472.9268 -209329.8236 142.6074 -225802.7505 -209278.6066 141.7435 -106.6118 -71.3343 536439.8568 -7.3110 -7.2443 PRESSURE: 51760 -137.977 7.58758 -2.61069 -73.1351 216.17 -60.8936 -43.5115 -122.319 2.00246 GPRESSURE: 51760 -86.9762 64.4309 27.3621 -97.4612 231.767 4.08369 -68.7092 -144.445 39.1362 PRESSAVG: 51760 40.5329 52.3473 -76.638 -17.0559 26.1252 43.2842 -102.848 -13.7368 10.8684 GPRESSAVG: 51760 39.7756 54.6917 -73.8286 -10.5817 24.4045 42.7224 -98.9692 -16.964 13.2904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51760 CPU: 135.529, 0.00255631/step Wall: 135.529, 0.00255631/step, 0.000312438 hours remaining, 200.917969 MB of memory in use. ENERGY: 51760 375.9528 1191.9796 1779.4900 59.5498 -258619.0373 29491.8092 88.2248 0.0000 16359.4029 -209272.6284 141.6246 -225632.0313 -209220.0821 141.8035 26.7318 61.3089 536033.6198 25.8422 25.8235 PRESSURE: 51800 18.989 101.412 24.5871 53.4954 173.132 -66.6204 50.6981 -129.182 22.8097 GPRESSURE: 51800 66.4581 94.6317 71.4596 -10.8571 171.954 -124.41 -40.052 -76.8079 80.1569 PRESSAVG: 51800 8.72018 69.7006 -6.88333 1.46498 -7.34222 -83.0272 -14.588 -149.792 -15.3951 GPRESSAVG: 51800 5.96912 66.195 -2.6647 1.74366 -3.88629 -92.0625 -24.0837 -147.398 -15.9093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51800 CPU: 135.631, 0.00254266/step Wall: 135.631, 0.00254266/step, 0.000282518 hours remaining, 200.917969 MB of memory in use. ENERGY: 51800 392.0615 1161.0598 1797.4933 54.5706 -258626.7086 29420.5041 86.2156 0.0000 16449.7799 -209265.0239 142.4070 -225714.8038 -209215.3639 141.8061 71.6436 106.1897 535435.5334 -4.6724 -4.6088 PRESSURE: 51840 -53.9751 25.9114 -13.8908 118.374 -180.753 -174.599 26.4123 -183.725 -132.931 GPRESSURE: 51840 -23.7325 27.5889 -24.3375 118.327 -168.743 -139.816 28.0009 -168.032 -66.4232 PRESSAVG: 51840 10.098 22.7553 -34.0839 35.8568 53.7437 5.98523 4.89592 -30.4744 -35.3124 GPRESSAVG: 51840 10.4952 25.3107 -34.8784 26.2603 49.9632 8.83568 9.25576 -30.2943 -31.111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51840 CPU: 135.733, 0.00255764/step Wall: 135.733, 0.00255764/step, 0.000255764 hours remaining, 200.917969 MB of memory in use. ENERGY: 51840 381.3861 1139.9012 1781.0101 57.1271 -258424.2164 29225.2293 81.2213 0.0000 16467.7724 -209290.5691 142.5628 -225758.3415 -209236.4788 142.3989 -122.5530 -86.2995 535721.7836 9.5098 9.7825 PRESSURE: 51880 -22.2869 48.7232 38.3396 177.518 216.656 -157.191 86.2541 -96.3544 -55.926 GPRESSURE: 51880 19.0045 100.552 2.47275 148.843 232.589 -169.724 64.5592 -85.012 -14.3306 PRESSAVG: 51880 58.6331 -24.3469 -9.12197 94.8783 12.5041 -122.647 44.2528 -98.69 -32.7187 GPRESSAVG: 51880 59.5208 -33.9136 -14.5997 97.2502 10.1592 -126.808 42.9275 -95.6676 -31.1113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51880 CPU: 135.835, 0.00254065/step Wall: 135.835, 0.00254065/step, 0.000225836 hours remaining, 200.929688 MB of memory in use. ENERGY: 51880 369.1963 1173.4741 1772.4967 64.1632 -258753.9709 29567.2249 88.6309 0.0000 16376.3079 -209342.4769 141.7710 -225718.7848 -209293.7341 141.7808 46.1478 79.0876 535140.9157 12.8062 12.8562 PRESSURE: 51920 45.0427 -51.3563 62.2057 54.6217 -230.916 -201.542 63.7066 -141.941 -209.877 GPRESSURE: 51920 93.2109 -12.1137 18.8002 86.3331 -190.154 -134.557 83.8854 -160.16 -202.233 PRESSAVG: 51920 50.6008 -73.0727 -62.2073 55.3906 22.3109 -128.999 -36.147 -58.6451 -56.5918 GPRESSAVG: 51920 50.4529 -66.8478 -65.274 53.6768 22.0538 -119.162 -23.992 -63.7852 -56.1148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51920 CPU: 135.937, 0.00254172/step Wall: 135.937, 0.00254172/step, 0.000197689 hours remaining, 200.929688 MB of memory in use. ENERGY: 51920 388.9839 1170.0489 1778.2968 69.7316 -258527.5655 29317.8769 90.6910 0.0000 16414.2752 -209297.6611 142.0996 -225711.9363 -209247.1311 142.1158 -131.9168 -99.7253 535504.4525 5.4400 5.4640 PRESSURE: 51960 56.2021 -90.9639 3.20891 -66.4518 58.7298 12.3839 -12.0979 60.0618 -61.5159 GPRESSURE: 51960 79.0389 -149.161 30.5177 -55.1465 126.856 -6.67009 -74.1714 74.5476 -53.037 PRESSAVG: 51960 35.4719 -31.3778 11.6273 38.3936 -39.529 -61.5134 5.27938 -2.77803 -33.2814 GPRESSAVG: 51960 34.0288 -31.6466 21.7375 43.1576 -34.0308 -56.2969 -8.9208 -11.4463 -37.5973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51960 CPU: 136.038, 0.00254249/step Wall: 136.038, 0.00254249/step, 0.0001695 hours remaining, 200.929688 MB of memory in use. ENERGY: 51960 376.8104 1190.1825 1783.0517 54.1557 -258758.3376 29509.2331 91.0702 0.0000 16402.5758 -209351.2582 141.9984 -225753.8340 -209303.1359 141.8992 17.8053 50.9524 534942.7107 -12.4462 -12.5331 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: 52000 42.1207 23.2677 -70.5418 -27.5982 -176.033 -69.521 -37.9457 -57.8348 80.7431 GPRESSURE: 52000 67.8061 16.2258 -45.8762 -46.5718 -129.013 -78.9479 -89.4209 -28.8941 114.923 PRESSAVG: 52000 -1.02233 -63.0242 11.4978 -94.0625 -16.0988 -74.87 16.6414 -52.2602 -21.935 GPRESSAVG: 52000 -1.07278 -61.7321 6.47592 -89.7794 -17.9888 -77.2764 18.8008 -46.1308 -20.1176 TIMING: 52000 CPU: 136.168, 0.00325144/step Wall: 136.168, 0.00325144/step, 0.000180636 hours remaining, 200.929688 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: 52000 370.6396 1176.6586 1769.7762 57.1469 -258566.9318 29351.5403 86.6856 0.0000 16449.0482 -209305.4364 142.4007 -225754.4845 -209252.0995 141.8747 -17.7229 17.9054 535536.9222 -13.0187 -13.0597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 PRESSURE: 52040 -1.70017 66.0707 -36.4114 -41.8008 -154.86 -79.251 -69.3883 -102.104 -227.284 GPRESSURE: 52040 -18.853 100.901 -10.0735 -96.6996 -86.1947 -27.2751 -67.6807 -133.672 -166.147 PRESSAVG: 52040 38.5253 76.4712 -32.6147 8.12749 -15.3538 -78.1307 -34.2033 -82.643 -48.903 GPRESSAVG: 52040 35.887 76.2405 -29.8379 6.88834 -16.1952 -82.2422 -33.539 -81.4436 -45.6207 TIMING: 52040 CPU: 136.273, 0.00260207/step Wall: 136.273, 0.00260207/step, 0.000115647 hours remaining, 200.929688 MB of memory in use. ENERGY: 52040 389.6636 1196.3478 1774.9027 59.7805 -258321.4682 29172.7544 85.8275 0.0000 16316.5296 -209325.6621 141.2535 -225642.1917 -209274.7766 141.8309 -127.9480 -90.3984 535910.4522 -8.5771 -8.6430 PRESSURE: 52080 -47.671 75.7939 56.589 -11.538 -229.995 111.51 2.11242 68.476 -251.205 GPRESSURE: 52080 -14.63 49.6421 86.7944 -73.2698 -163.885 109.663 -14.4597 60.7507 -232.665 PRESSAVG: 52080 82.6409 51.8244 -39.4169 -49.686 -84.0579 38.8046 -84.7719 3.72344 -23.8651 GPRESSAVG: 52080 83.5761 51.4487 -41.2953 -52.0382 -82.7694 37.6056 -79.1946 -1.4604 -26.7253 TIMING: 52080 CPU: 136.374, 0.0025448/step Wall: 136.374, 0.0025448/step, 8.48266e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 52080 390.3478 1180.3102 1788.1099 60.7668 -258381.8471 29162.3284 87.3668 0.0000 16376.9179 -209335.6993 141.7762 -225712.6172 -209287.2615 142.0500 -176.2905 -137.0600 535384.3302 -8.4274 -8.6395 PRESSURE: 52120 95.6 57.2372 60.8116 -4.02773 47.3885 -125.065 -22.1387 -180.749 129.019 GPRESSURE: 52120 93.8901 61.7592 12.4628 -57.6349 116.993 -88.7231 -27.4499 -167.015 172.301 PRESSAVG: 52120 8.10331 12.4559 41.8887 -57.9099 -77.68 8.69632 -29.3805 -38.9389 29.8109 GPRESSAVG: 52120 6.59672 9.83132 36.003 -59.9645 -76.5467 5.85914 -35.6199 -35.5287 31.8512 TIMING: 52120 CPU: 136.476, 0.00254236/step Wall: 136.476, 0.00254236/step, 5.64969e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 52120 371.1734 1178.6771 1798.5035 61.7602 -258815.4709 29569.5755 92.4606 0.0000 16389.1065 -209354.2140 141.8818 -225743.3205 -209298.4682 141.9038 90.6690 127.7280 534452.7863 -13.2553 -12.6996 PRESSURE: 52160 -108.054 -51.7516 32.5398 -97.0956 150.616 68.6704 -20.56 23.8414 54.7318 GPRESSURE: 52160 -78.8481 -60.8956 50.497 -150.983 166.92 74.9525 -49.0164 -11.669 117.853 PRESSAVG: 52160 -78.0103 -45.9903 37.4679 -92.3729 46.5089 17.5413 -36.4443 -31.3727 -14.3112 GPRESSAVG: 52160 -77.3937 -43.5575 35.2382 -88.8814 45.925 14.9973 -37.0707 -31.1483 -14.3651 TIMING: 52160 CPU: 136.578, 0.00254437/step Wall: 136.578, 0.00254437/step, 2.82707e-05 hours remaining, 200.929688 MB of memory in use. ENERGY: 52160 380.0098 1190.5528 1797.1193 63.5683 -258672.8271 29360.9766 88.4204 0.0000 16453.8034 -209338.3765 142.4418 -225792.1799 -209290.3429 141.7449 32.4313 68.6419 534973.1514 -15.2709 -15.2779 PRESSURE: 52200 58.9126 13.2447 40.6132 -21.6978 -81.0634 -30.9732 48.3941 -63.2326 -190.668 GPRESSURE: 52200 88.5528 -22.1533 82.2515 31.342 -20.9289 -24.0778 24.6728 -69.1596 -156.498 PRESSAVG: 52200 21.2719 60.7773 23.472 19.779 69.4975 46.5355 7.34732 4.2387 -43.7994 GPRESSAVG: 52200 23.6145 62.7052 34.0513 18.1937 70.3298 50.594 7.36359 4.67008 -47.1717 TIMING: 52200 CPU: 136.679, 0.00254043/step Wall: 136.679, 0.00254043/step, 0 hours remaining, 200.929688 MB of memory in use. ENERGY: 52200 390.5185 1192.8187 1774.8386 52.1506 -258570.7501 29307.3642 92.2577 0.0000 16465.6763 -209295.1255 142.5446 -225760.8018 -209244.4070 142.1266 -70.9397 -29.6248 535293.3230 15.6567 15.5909 TCL: Setting parameter langevintemp to 146 TCL: Setting parameter langevinpistontemp to 146 TCL: Running for 600 steps PRESSURE: 52200 59.6143 9.5757 41.8422 -25.3666 -79.932 -30.1891 49.6232 -62.4488 -189.642 GPRESSURE: 52200 88.7513 -22.162 81.9511 31.3335 -21.3298 -23.7668 24.3725 -68.8489 -156.36 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 52200 390.5185 1192.8187 1774.8386 52.1506 -258570.7500 29307.3642 92.2577 0.0000 16465.1795 -209295.6222 142.5403 -225760.8017 -209245.4040 142.5403 -69.9866 -29.6460 535293.3230 -69.9866 -29.6460 LDB: ============= START OF LOAD BALANCING ============== 140.278 LDB: ============== END OF LOAD BALANCING =============== 140.278 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.28 PRESSURE: 52240 -120.004 65.3012 -98.855 2.79861 62.7035 -81.915 -56.1663 -76.8857 -175.525 GPRESSURE: 52240 -93.5948 59.1218 -104.586 -52.8745 106.785 -59.5819 -74.424 -94.3169 -135.641 PRESSAVG: 52240 -11.1706 -49.1205 -99.4574 -92.9383 82.9592 -89.4044 -77.2166 -98.2789 -35.254 GPRESSAVG: 52240 -9.61728 -52.6587 -102.044 -94.8901 84.0206 -87.1123 -77.138 -97.3435 -38.417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52240 CPU: 136.79, 0.0026231/step Wall: 136.79, 0.00262309/step, 0.000408037 hours remaining, 202.207031 MB of memory in use. ENERGY: 52240 377.2671 1185.5059 1780.1758 59.2607 -258588.1815 29416.6862 88.2166 0.0000 16428.5121 -209252.5572 142.2229 -225681.0692 -209201.7932 142.4207 -77.6084 -40.8169 535817.4728 12.1782 11.9955 PRESSURE: 52280 -117.7 131.171 -21.3841 133.873 -53.0546 123.319 55.3053 144.167 -239.036 GPRESSURE: 52280 -59.4079 148.296 -14.5663 107.799 -44.0463 111.692 87.1631 137.139 -191.331 PRESSAVG: 52280 29.8013 84.9216 -38.7889 40.4268 31.6029 -26.2541 15.5101 -11.9717 -115.224 GPRESSAVG: 52280 28.5448 92.7345 -36.3274 39.926 32.4045 -22.872 13.9033 -18.0982 -114.684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52280 CPU: 136.892, 0.00255747/step Wall: 136.892, 0.00255747/step, 0.000369412 hours remaining, 202.277344 MB of memory in use. ENERGY: 52280 388.9804 1196.8467 1770.1106 62.5883 -258454.4596 29223.8810 83.2344 0.0000 16463.7094 -209265.1088 142.5276 -225728.8182 -209212.5230 142.0499 -136.5966 -98.2616 536118.6580 -17.9401 -17.9114 LDB: ============= START OF LOAD BALANCING ============== 140.536 LDB: Largest compute 5788 load 0.018728 is 15.8% of average load 0.118349 LDB: Average compute 0.001351 is 1.1% of average load 0.118349 LDB: TIME 140.539 LOAD: AVG 0.118349 MAX 0.166573 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 202.277 MB LDB: TIME 140.54 LOAD: AVG 0.118349 MAX 0.166573 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.277 MB LDB: TIME 140.54 LOAD: AVG 0.118349 MAX 0.166573 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 140.542 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.546 PRESSURE: 52320 170.924 21.9408 -137.767 46.6596 -51.8512 -62.933 -63.1529 -54.4594 -304.556 GPRESSURE: 52320 192.241 -62.4704 -144.012 76.4939 -32.4157 2.26957 -28.2098 -78.6274 -239.44 PRESSAVG: 52320 97.8344 -0.63426 -81.8586 26.2327 67.9721 -33.3302 3.97029 -21.5104 -86.1655 GPRESSAVG: 52320 96.6879 -5.36658 -90.2111 27.8707 67.1193 -42.0353 14.1866 -10.7716 -84.5921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52320 CPU: 137.006, 0.00282781/step Wall: 137.006, 0.00282781/step, 0.000377042 hours remaining, 202.148438 MB of memory in use. ENERGY: 52320 390.5206 1182.7391 1778.7294 59.9993 -258537.7117 29391.2860 88.7234 0.0000 16438.7951 -209206.9188 142.3119 -225645.7138 -209157.4234 142.3403 -61.8279 -26.5384 535932.2577 26.5470 26.4050 PRESSURE: 52360 181.832 116.727 12.046 97.8114 35.6488 -153.985 49.9656 -112.944 -24.5846 GPRESSURE: 52360 212.051 91.5045 -56.205 121.111 106.409 -79.1679 45.9795 -168.104 -16.9701 PRESSAVG: 52360 165.635 107.27 6.61365 116.705 -47.5926 -16.5844 56.8306 7.29752 -83.8786 GPRESSAVG: 52360 164.624 100.444 15.2456 117.784 -50.2449 -11.0033 48.708 -0.922406 -80.8984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52360 CPU: 137.108, 0.00255106/step Wall: 137.108, 0.00255106/step, 0.000311796 hours remaining, 202.257812 MB of memory in use. ENERGY: 52360 375.5206 1168.0960 1790.3751 58.9773 -258513.1617 29424.8879 89.0413 0.0000 16453.4887 -209152.7749 142.4391 -225606.2635 -209102.8856 142.3423 64.2986 100.4966 535334.8018 11.3879 11.1603 PRESSURE: 52400 131.828 2.02367 -69.4878 -57.807 120.744 -59.2295 -61.7643 -26.5863 -64.3326 GPRESSURE: 52400 155.809 -6.36182 -25.6126 -78.2176 157.821 -17.2621 -75.2991 -12.012 -10.2242 PRESSAVG: 52400 33.8451 9.89113 43.4284 -35.2477 -8.91625 -86.6119 68.6114 -52.8015 -25.4803 GPRESSAVG: 52400 38.8812 19.4385 43.3177 -42.8624 -8.50898 -89.1283 65.0979 -49.9051 -30.5248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52400 CPU: 137.209, 0.0025429/step Wall: 137.209, 0.0025429/step, 0.000282545 hours remaining, 202.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52400 379.6294 1160.0319 1785.6028 62.5294 -258564.5334 29577.0682 91.0328 0.0000 16400.6284 -209108.0106 141.9815 -225508.6390 -209058.4151 142.5478 62.7462 101.1354 535494.8857 -0.1838 -0.0509 PRESSURE: 52440 -134.956 96.4086 88.6224 23.2699 -110.33 -102.343 54.0289 -52.1243 -40.781 GPRESSURE: 52440 -120.608 55.5615 144.834 23.3693 -26.8383 -123.281 11.79 -30.5943 -25.245 PRESSAVG: 52440 23.5721 68.758 75.5203 5.01571 41.3624 33.6032 57.3739 77.4563 -138.526 GPRESSAVG: 52440 19.8805 63.2541 69.4758 7.75317 42.7356 34.8065 63.0451 80 -135.469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52440 CPU: 137.311, 0.00253661/step Wall: 137.311, 0.00253661/step, 0.000253661 hours remaining, 202.257812 MB of memory in use. ENERGY: 52440 368.1782 1172.1644 1778.2103 58.7092 -258208.0706 29187.2591 82.1823 0.0000 16440.6231 -209120.7441 142.3277 -225561.3672 -209070.7673 142.6280 -95.3558 -57.5638 536044.7825 -24.5305 -24.2844 PRESSURE: 52480 15.1152 -6.82745 -19.2921 -61.5069 -219.416 -103.046 -20.6824 -59.4983 -99.9364 GPRESSURE: 52480 51.0968 -30.8248 -63.4411 -97.6455 -213.735 -96.0782 6.48689 -78.5323 -29.104 PRESSAVG: 52480 22.281 -41.5603 65.1541 -106.382 -26.2071 -119.7 48.0763 -73.23 1.12176 GPRESSAVG: 52480 21.8486 -41.853 67.5572 -97.9273 -27.5981 -122.988 46.2578 -74.7671 2.88046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52480 CPU: 137.413, 0.00254386/step Wall: 137.413, 0.00254386/step, 0.000226121 hours remaining, 202.328125 MB of memory in use. ENERGY: 52480 375.6790 1167.3632 1773.8455 65.8968 -258397.7685 29269.1263 88.0147 0.0000 16546.1713 -209111.6717 143.2415 -225657.8430 -209062.2729 142.7178 -101.4123 -63.9140 535564.2426 -0.9348 -0.9564 PRESSURE: 52520 159.658 -38.8798 -106.204 -63.0617 2.96534 -38.7699 -123.276 -35.9981 -28.2278 GPRESSURE: 52520 152.377 25.796 -153.412 -127.504 49.9596 15.9068 -29.0677 -46.844 50.2906 PRESSAVG: 52520 33.2214 22.0364 -13.3541 -12.1804 -41.8544 -70.9802 -30.6231 -46.4448 11.4896 GPRESSAVG: 52520 33.7313 21.0357 -12.5885 -14.1679 -44.5078 -68.1568 -27.2091 -42.4777 13.3885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52520 CPU: 137.514, 0.002539/step Wall: 137.514, 0.002539/step, 0.000197478 hours remaining, 202.328125 MB of memory in use. ENERGY: 52520 351.1697 1178.7365 1774.1399 58.7664 -258647.8067 29538.0295 83.3712 0.0000 16518.6510 -209144.9424 143.0032 -225663.5934 -209095.2740 142.5273 44.7984 84.2092 535580.3216 0.9522 0.8707 PRESSURE: 52560 -27.826 53.7674 -108.189 61.4048 -50.1461 -94.4459 -123.515 -109.417 -238.286 GPRESSURE: 52560 57.6738 35.6964 -109.424 22.9846 -73.2912 -26.6957 -103.139 -184.874 -180.754 PRESSAVG: 52560 76.2228 -37.5355 -96.78 -40.0292 31.5197 -103.711 -112.4 -106.7 -103.904 GPRESSAVG: 52560 75.1202 -34.1891 -102.349 -46.5369 36.0542 -94.5873 -112.36 -116.077 -106.584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52560 CPU: 137.616, 0.00254013/step Wall: 137.616, 0.00254013/step, 0.000169342 hours remaining, 202.328125 MB of memory in use. ENERGY: 52560 364.5983 1148.4300 1778.8188 57.4928 -258325.5685 29263.1641 87.2898 0.0000 16513.9503 -209111.8245 142.9625 -225625.7747 -209061.7825 142.7584 -105.4194 -65.4570 535780.5172 1.2796 1.5303 PRESSURE: 52600 1.10548 -74.4775 23.5267 -60.8482 101.915 -35.7642 -16.3742 -92.9769 -170.876 GPRESSURE: 52600 -0.405298 -30.0808 7.49704 -57.7022 153.244 -48.0634 9.27638 -130.526 -106.625 PRESSAVG: 52600 144.156 38.2744 -0.47787 44.7354 -12.5553 -61.5491 -20.9715 -95.9029 -101.917 GPRESSAVG: 52600 142.027 39.1132 4.56161 46.6983 -13.4573 -73.7924 -24.5571 -96.9286 -99.2712 TIMING: 52600 CPU: 137.718, 0.00255179/step Wall: 137.718, 0.00255179/step, 0.000141766 hours remaining, 202.328125 MB of memory in use. ENERGY: 52600 387.5384 1167.5595 1778.5394 55.0892 -258315.0525 29300.2462 91.8005 0.0000 16465.8536 -209068.4257 142.5462 -225534.2794 -209020.7469 142.5721 -22.6185 15.4044 535404.1944 9.8945 9.7662 PRESSURE: 52640 -38.5327 134.524 -92.6351 131.963 80.3997 67.7071 -186.03 5.63806 -118.863 GPRESSURE: 52640 17.9288 156.153 -65.8136 89.5785 97.9099 35.4554 -187.771 43.2717 -70.9674 PRESSAVG: 52640 -44.6197 15.7359 27.269 24.9018 120.394 -19.0178 -48.6276 -77.0472 -9.40454 GPRESSAVG: 52640 -38.266 18.2367 24.5287 26.3629 119.803 -14.5697 -46.6732 -75.2421 -14.8929 TIMING: 52640 CPU: 137.82, 0.00254574/step Wall: 137.82, 0.00254574/step, 0.000113144 hours remaining, 202.328125 MB of memory in use. ENERGY: 52640 369.5660 1210.6551 1786.0858 59.4346 -258432.0799 29365.3663 93.6765 0.0000 16480.7779 -209066.5177 142.6754 -225547.2956 -209014.7299 142.7000 -25.6654 14.9571 535823.8641 22.1234 22.2145 PRESSURE: 52680 237.027 -34.0427 -85.6334 16.1105 -16.8317 -105.657 -166.332 -142.75 -0.386825 GPRESSURE: 52680 210.037 29.0933 -93.2284 -4.73667 69.4626 -80.2748 -160.082 -153.047 37.9631 PRESSAVG: 52680 69.8133 114.889 -39.9391 129.778 -18.1088 70.2742 -131.805 9.89753 -72.8933 GPRESSAVG: 52680 67.7313 114.857 -37.6281 134.639 -17.6212 64.4676 -131.843 19.0472 -71.6146 TIMING: 52680 CPU: 137.921, 0.00254442/step Wall: 137.921, 0.00254442/step, 8.48141e-05 hours remaining, 202.328125 MB of memory in use. ENERGY: 52680 363.4426 1165.6315 1782.2709 64.0798 -258391.1082 29398.4209 86.4938 0.0000 16445.9149 -209084.8539 142.3735 -225530.7688 -209033.8614 142.6157 73.2696 105.8208 535492.5095 -7.0629 -7.1682 PRESSURE: 52720 -174.817 -144.994 -14.9029 -127.341 -108.861 38.6876 -41.0105 24.0489 -86.7485 GPRESSURE: 52720 -88.1776 -194.11 20.132 -95.6154 -109.493 35.3976 -48.787 44.2064 -67.0254 PRESSAVG: 52720 -8.25448 -7.56705 -24.7532 31.5611 31.8834 -21.4442 -61.4851 -44.0855 -36.4395 GPRESSAVG: 52720 -5.18409 -13.8922 -26.5131 34.6648 29.2337 -23.1527 -55.0061 -49.7955 -36.8087 TIMING: 52720 CPU: 138.023, 0.00254709/step Wall: 138.023, 0.00254709/step, 5.6602e-05 hours remaining, 202.328125 MB of memory in use. ENERGY: 52720 386.4676 1180.0395 1777.2626 61.9970 -258146.5624 29124.8645 82.9590 0.0000 16503.6274 -209029.3447 142.8732 -225532.9721 -208977.4366 142.5423 -123.4754 -88.2320 535884.3811 -4.2702 -4.2530 PRESSURE: 52760 5.15522 -36.7218 64.7222 2.46137 -59.432 -49.5079 -13.7628 -25.4419 -124.303 GPRESSURE: 52760 41.8362 -14.6056 66.7483 8.97765 -30.6213 -72.1006 17.3294 -81.0692 -87.5365 PRESSAVG: 52760 51.8133 -23.0162 30.5979 -2.171 15.7158 37.5165 -21.3967 43.8887 -69.7987 GPRESSAVG: 52760 51.5526 -19.3394 39.353 -6.17798 14.9978 45.297 -35.4889 40.8024 -67.5791 TIMING: 52760 CPU: 138.125, 0.00255302/step Wall: 138.125, 0.00255302/step, 2.83669e-05 hours remaining, 202.328125 MB of memory in use. ENERGY: 52760 368.9460 1166.4300 1771.4435 68.6236 -258311.3311 29272.5409 83.3712 0.0000 16522.8695 -209057.1065 143.0398 -225579.9760 -209004.6941 143.1351 -59.5266 -25.4405 535852.3754 -0.7565 -0.3429 PRESSURE: 52800 -258.362 9.05865 34.4833 87.3861 -149.979 -72.9372 -61.985 -1.31781 -126.695 GPRESSURE: 52800 -188.324 15.0671 35.7798 110.853 -127.014 -25.9539 -60.751 -21.9261 -116.613 PRESSAVG: 52800 92.255 -57.1157 35.9857 14.0014 11.4447 -56.7003 -51.3525 -8.08396 -49.6905 GPRESSAVG: 52800 92.5527 -57.7624 24.6936 15.725 11.8358 -55.768 -43.3873 -9.91137 -49.9816 TIMING: 52800 CPU: 138.228, 0.00255895/step Wall: 138.228, 0.00255895/step, 0 hours remaining, 202.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52800 389.7037 1171.4247 1779.7121 52.4962 -258285.1262 29259.0246 81.7658 0.0000 16529.3982 -209021.6009 143.0963 -225550.9991 -208971.4942 143.1574 -178.3452 -143.9836 536234.1818 18.0031 18.1356 TCL: Setting parameter langevintemp to 147 TCL: Setting parameter langevinpistontemp to 147 TCL: Running for 600 steps PRESSURE: 52800 -255.687 8.76581 33.7969 87.0934 -148.753 -72.293 -62.6712 -0.673808 -128.648 GPRESSURE: 52800 -188.633 14.8054 35.7204 110.592 -126.797 -26.036 -60.8101 -22.0084 -116.731 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 389.7037 1171.4247 1779.7121 52.4962 -258285.1279 29259.0247 81.7658 0.0000 16528.8896 -209022.1112 143.0919 -225551.0008 -208972.0026 143.0919 -177.6962 -144.0540 536234.1818 -177.6962 -144.0540 PRESSURE: 52840 -95.3206 -105.327 37.9762 -75.5351 69.7539 -43.3338 -22.1042 8.13919 62.7689 GPRESSURE: 52840 -49.0825 -132.121 39.6777 -34.8757 94.3128 -127.462 10.3271 80.4015 104.886 PRESSAVG: 52840 6.32671 -19.4794 20.607 43.9037 -10.4342 -73.1794 -62.6586 -6.38819 6.83465 GPRESSAVG: 52840 -0.518315 -20.9249 31.3721 41.4389 -8.14321 -75.0853 -66.7914 -1.98393 12.1158 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52840 CPU: 138.335, 0.0025438/step Wall: 138.335, 0.0025438/step, 0.000395703 hours remaining, 202.328125 MB of memory in use. ENERGY: 52840 371.7871 1164.5902 1777.7324 56.9733 -258331.2926 29397.9847 80.1123 0.0000 16477.0456 -209005.0670 142.6430 -225482.1126 -208953.7248 143.1179 12.4007 50.0388 535369.9028 0.9091 1.1514 PRESSURE: 52880 50.4482 -123.313 17.2238 -175.022 104.597 -122.551 -14.9103 -151.008 136.825 GPRESSURE: 52880 68.079 -167.536 16.0023 -121.074 154.751 -91.4683 -16.0185 -127.527 179.904 PRESSAVG: 52880 2.81475 -67.0469 17.6233 -87.5502 54.1612 12.7042 -24.2153 21.8807 -30.2281 GPRESSAVG: 52880 8.97464 -68.1325 5.77467 -88.3907 52.5178 9.68255 -8.90899 20.3753 -35.1119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52880 CPU: 138.437, 0.00254962/step Wall: 138.437, 0.00254962/step, 0.000368278 hours remaining, 202.328125 MB of memory in use. ENERGY: 52880 365.5949 1142.9654 1780.4924 57.5827 -258368.7869 29409.9595 84.7884 0.0000 16539.1258 -208988.2780 143.1805 -225527.4038 -208936.4729 143.1960 97.2901 134.2447 535123.0024 8.9160 8.7935 PRESSURE: 52920 108.637 -14.8518 -153.062 -96.7162 -220.813 55.1612 -175.114 -17.2759 16.1743 GPRESSURE: 52920 131.813 -59.113 -151.626 -122.033 -168.18 80.339 -211.093 -10.1227 44.3711 PRESSAVG: 52920 94.0057 -49.4982 11.214 -115.248 1.7378 56.6058 -21.2556 6.46534 -61.0343 GPRESSAVG: 52920 93.3428 -45.4961 17.5961 -118.871 1.11961 57.0595 -31.7839 7.28492 -60.6257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52920 CPU: 138.539, 0.00255051/step Wall: 138.539, 0.00255051/step, 0.000340068 hours remaining, 202.328125 MB of memory in use. ENERGY: 52920 385.7843 1178.0858 1785.7482 62.0213 -258292.3933 29258.9834 85.4448 0.0000 16558.8279 -208977.4977 143.3510 -225536.3256 -208927.1004 142.8772 -32.0007 2.6679 535124.3898 11.5697 11.2789 PRESSURE: 52960 33.2304 -67.9131 11.9375 -107.537 -66.2648 -21.3081 33.8962 -118.579 -172.775 GPRESSURE: 52960 56.3288 -85.0402 -22.8425 -94.7464 -25.3265 -9.28256 39.5413 -110.853 -140.118 PRESSAVG: 52960 142 -14.4879 -54.5668 -87.1724 -16.07 30.4225 -50.5655 -63.515 -107.75 GPRESSAVG: 52960 142.034 -19.362 -61.1113 -81.41 -14.811 33.934 -50.5734 -64.8739 -110.008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52960 CPU: 138.641, 0.00254815/step Wall: 138.641, 0.00254815/step, 0.000311441 hours remaining, 202.328125 MB of memory in use. ENERGY: 52960 361.0751 1150.2870 1793.7965 55.0436 -258105.9570 29113.1875 83.0702 0.0000 16567.1386 -208982.3584 143.4230 -225549.4970 -208929.8290 143.2602 -68.6032 -36.3719 535353.4479 6.0599 5.7382 PRESSURE: 53000 63.3405 -89.1307 -142.676 -62.0247 -103.059 94.8516 -146.33 32.601 -204.269 GPRESSURE: 53000 132.257 -114.906 -131.235 -47.4225 -60.3749 178.407 -155.456 15.3539 -202.938 PRESSAVG: 53000 221.541 -109.452 -47.8936 -90.2665 -22.344 2.51965 -30.9776 -75.7228 -160.02 GPRESSAVG: 53000 223.003 -108.649 -40.2296 -98.0033 -21.5874 16.1163 -31.4667 -76.1928 -161.931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53000 CPU: 138.745, 0.00259383/step Wall: 138.745, 0.00259383/step, 0.000288203 hours remaining, 202.328125 MB of memory in use. ENERGY: 53000 376.5189 1162.2812 1774.2250 56.1486 -258167.1892 29113.0788 87.5347 0.0000 16599.7674 -208997.6347 143.7055 -225597.4021 -208945.8792 143.5728 -81.3291 -43.6853 535114.7864 13.0592 13.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53040 104.847 -80.0809 11.7077 -52.5849 -150.503 -99.0112 -54.9448 -107.811 -169.593 GPRESSURE: 53040 108.703 -97.403 -80.868 -80.9587 -78.4619 -115.541 -58.4274 -49.1768 -136.815 PRESSAVG: 53040 173.23 -40.6272 -20.1529 -20.6685 -67.5387 8.0259 -54.0871 -29.1563 -155.056 GPRESSAVG: 53040 172.449 -37.6194 -26.4461 -19.1349 -66.3962 -10.3702 -53.146 -26.3308 -155.584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53040 CPU: 138.866, 0.00303118/step Wall: 138.866, 0.00303118/step, 0.000303118 hours remaining, 202.398438 MB of memory in use. ENERGY: 53040 375.2739 1153.9243 1779.7478 53.8899 -257979.7802 29034.1614 86.3574 0.0000 16587.2696 -208909.1560 143.5973 -225496.4256 -208853.5300 143.2985 -71.7498 -35.5244 534887.2298 -16.4549 -16.5105 PRESSURE: 53080 -17.2872 95.8738 -79.6313 80.5472 242.047 -177.377 -122.936 -164.743 -113.78 GPRESSURE: 53080 50.3969 164.474 -45.6089 38.3158 261.448 -187.785 -107.682 -117.794 -90.6441 PRESSAVG: 53080 53.3455 -19.2308 -2.01283 -16.544 46.395 -81.0311 -65.0642 -74.4969 -69.2807 GPRESSAVG: 53080 52.1368 -22.602 3.12858 -11.4608 44.3117 -81.8954 -68.37 -72.3264 -66.7115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53080 CPU: 138.968, 0.00254938/step Wall: 138.968, 0.00254938/step, 0.000226611 hours remaining, 202.398438 MB of memory in use. ENERGY: 53080 369.8516 1149.6357 1785.7303 59.5880 -258108.8777 29238.6266 83.3882 0.0000 16508.3899 -208913.6674 142.9144 -225422.0573 -208864.0605 143.4025 36.9934 73.7336 534716.8718 10.1533 9.9123 PRESSURE: 53120 49.4723 57.9368 94.3274 42.6669 -151.007 -103.849 32.2094 -71.3063 -96.6267 GPRESSURE: 53120 75.1294 40.1552 54.7031 19.6124 -108.773 -80.5463 36.2059 -99.4349 -57.7451 PRESSAVG: 53120 -48.2633 83.8199 46.9677 72.0142 48.6018 -29.4003 1.60235 -2.57401 -33.7951 GPRESSAVG: 53120 -50.7189 83.6733 43.9922 73.9038 49.3035 -25.2404 3.51279 -2.60734 -32.8345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53120 CPU: 139.07, 0.00253745/step Wall: 139.07, 0.00253745/step, 0.000197357 hours remaining, 202.398438 MB of memory in use. ENERGY: 53120 358.9368 1137.3912 1781.4578 66.6406 -258190.4420 29235.2117 84.9727 0.0000 16648.9815 -208876.8497 144.1315 -225525.8313 -208823.8955 143.6994 -66.0538 -30.4630 535077.6960 -11.1522 -11.4166 PRESSURE: 53160 35.026 72.2236 -81.8505 39.2733 138.405 10.9134 -180.405 36.9655 11.6145 GPRESSURE: 53160 94.5941 80.9311 -47.3075 39.4179 138.358 34.475 -189.342 11.6675 59.0433 PRESSAVG: 53160 86.0899 29.619 20.2472 11.89 -10.5725 -8.94221 -59.5005 16.8891 -48.3522 GPRESSAVG: 53160 87.8726 29.8638 28.6954 11.3127 -9.70985 -7.47325 -64.4657 16.9382 -52.2308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53160 CPU: 139.172, 0.00255301/step Wall: 139.172, 0.00255301/step, 0.000170201 hours remaining, 202.398438 MB of memory in use. ENERGY: 53160 361.7329 1139.3617 1783.0970 55.4193 -258326.7989 29379.4776 91.7239 0.0000 16664.9239 -208851.0627 144.2695 -225515.9866 -208796.6245 143.9380 61.6818 97.3318 534855.3806 9.0551 8.6440 PRESSURE: 53200 -1.53584 118.746 106.213 85.648 158.453 -69.1844 40.2983 -47.8983 -98.2185 GPRESSURE: 53200 34.5455 118.723 23.2733 165.435 183.602 -62.3575 74.1397 -89.0974 -52.3371 PRESSAVG: 53200 12.1898 111.328 29.3419 80.627 5.47455 11.3431 -58.1143 34.7984 -37.6255 GPRESSAVG: 53200 7.85122 113.305 25.1489 79.0517 7.8096 9.51041 -56.086 28.7687 -35.1455 TIMING: 53200 CPU: 139.274, 0.0025576/step Wall: 139.274, 0.0025576/step, 0.000142089 hours remaining, 202.398438 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: 53200 367.5773 1157.9497 1771.7553 54.8737 -258135.0979 29364.8069 89.9480 0.0000 16428.2848 -208899.9022 142.2209 -225328.1870 -208848.9326 143.3410 19.5663 55.2702 535413.1615 -6.6537 -6.4949 PRESSURE: 53240 26.5529 81.2678 127.677 22.8992 -99.2706 -44.2717 83.3239 -41.1465 -84.8026 GPRESSURE: 53240 63.5314 44.7648 77.8502 36.22 -83.843 -30.5023 80.7632 5.68459 -27.3846 PRESSAVG: 53240 -17.3961 49.8899 133.591 11.8288 54.8578 -39.8052 76.2559 -24.7221 -94.2331 GPRESSAVG: 53240 -11.6081 52.3857 131.131 8.06017 53.0485 -38.7691 77.8559 -21.1898 -98.5513 TIMING: 53240 CPU: 139.377, 0.00256769/step Wall: 139.377, 0.00256769/step, 0.00011412 hours remaining, 202.398438 MB of memory in use. ENERGY: 53240 358.7356 1139.2079 1789.3250 58.4825 -258209.8586 29289.0661 90.7466 0.0000 16599.7600 -208884.5350 143.7054 -225484.2950 -208830.6556 143.3106 -52.5068 -15.8987 535478.3533 -18.9238 -19.0370 PRESSURE: 53280 -45.3576 111.088 62.4433 66.1256 -31.0293 102.442 37.1718 98.0979 77.0924 GPRESSURE: 53280 26.9151 63.327 95.5537 133.744 -46.7466 128.154 -11.8407 70.2577 124.256 PRESSAVG: 53280 6.61685 41.5028 7.58494 -22.8375 -3.41765 4.23645 -31.3305 0.0280708 26.5154 GPRESSAVG: 53280 5.70402 38.5336 16.6602 -16.6 -7.53635 8.48197 -35.5542 -1.84638 31.8759 TIMING: 53280 CPU: 139.479, 0.00255048/step Wall: 139.479, 0.00255048/step, 8.50159e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 53280 389.9139 1172.3783 1771.5152 58.9006 -258158.7745 29218.6505 86.5040 0.0000 16562.7447 -208898.1674 143.3850 -225460.9120 -208848.7022 143.9757 0.2352 34.8081 535337.3040 9.9049 10.0145 PRESSURE: 53320 -30.4047 -14.5361 -137.087 -4.45245 -79.9211 -31.9333 -104.658 -13.6161 -264.896 GPRESSURE: 53320 9.18469 -10.4621 -92.4868 -44.3085 -40.2307 -57.8726 -129.221 51.0622 -241.871 PRESSAVG: 53320 57.2571 -25.7265 -54.3079 -30.1831 5.60735 -21.8522 -47.58 -11.5654 -46.804 GPRESSAVG: 53320 56.3034 -30.9951 -64.4162 -33.0113 6.12348 -23.3216 -37.4324 -10.5772 -47.3584 TIMING: 53320 CPU: 139.581, 0.00254365/step Wall: 139.581, 0.00254365/step, 5.65255e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 53320 379.2684 1151.2346 1775.8837 55.1398 -257998.0836 29029.0721 83.3817 0.0000 16632.3727 -208891.7307 143.9877 -225524.1035 -208839.6649 143.6990 -125.0740 -90.9725 535151.6485 5.3535 5.0229 PRESSURE: 53360 -75.4797 0.960394 36.9373 17.7849 -126.921 90.5991 91.1065 92.0087 -212.009 GPRESSURE: 53360 -68.8272 65.3329 57.0807 36.1857 -52.6913 85.6857 91.1249 64.1248 -186.942 PRESSAVG: 53360 55.1274 -1.05716 -43.5693 4.9255 -39.145 -38.2589 -0.611482 -26.3264 -49.4725 GPRESSAVG: 53360 56.6066 6.70649 -45.096 5.1719 -38.3162 -40.6518 -0.0691937 -28.4006 -50.9261 TIMING: 53360 CPU: 139.682, 0.00254487/step Wall: 139.682, 0.00254487/step, 2.82764e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 53360 369.4497 1172.8888 1774.7012 60.3546 -258115.4205 29155.3606 86.1848 0.0000 16637.8956 -208858.5853 144.0355 -225496.4809 -208806.8263 143.6429 -138.1368 -102.8201 535630.5241 -11.1634 -10.8786 PRESSURE: 53400 -124.464 50.133 115.591 73.6816 39.9247 -59.2763 197.395 -84.5977 -36.3608 GPRESSURE: 53400 -97.567 73.782 155.831 23.2977 73.93 -97.4955 145.697 -32.8417 9.16425 PRESSAVG: 53400 6.8675 -3.28043 -88.8461 27.4242 15.1523 26.4184 -15.0503 9.82526 2.3844 GPRESSAVG: 53400 6.82642 -1.92245 -85.8231 25.2262 14.7317 25.6187 -15.199 13.7624 4.81828 TIMING: 53400 CPU: 139.784, 0.0025336/step Wall: 139.784, 0.0025336/step, 0 hours remaining, 202.398438 MB of memory in use. ENERGY: 53400 365.5314 1151.6971 1766.1941 54.6204 -258041.9903 29227.6007 89.9018 0.0000 16491.9574 -208894.4875 142.7721 -225386.4449 -208846.3919 143.9792 -40.3001 -4.8243 535918.9367 8.1347 8.7921 TCL: Setting parameter langevintemp to 148 TCL: Setting parameter langevinpistontemp to 148 TCL: Running for 600 steps PRESSURE: 53400 -125.429 49.4454 112.952 72.9941 38.4729 -55.4965 194.756 -80.8179 -36.9221 GPRESSURE: 53400 -97.7158 73.9025 156.264 23.4181 73.6825 -97.5864 146.13 -32.9324 8.79563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 53400 365.5314 1151.6971 1766.1941 54.6204 -258041.9904 29227.6006 89.9018 0.0000 16491.4532 -208894.9918 142.7678 -225386.4450 -208844.3112 142.7678 -41.2927 -5.0792 535918.9367 -41.2927 -5.0792 PRESSURE: 53440 67.0739 -32.6405 -98.9967 -18.534 -176.892 153.583 25.0187 141.481 -204.226 GPRESSURE: 53440 97.0681 -30.6002 -111.135 1.82619 -135.674 138.376 31.978 166.523 -167.367 PRESSAVG: 53440 48.577 -36.5146 -17.7337 -18.192 43.3833 53.3166 80.5642 27.6098 -103.609 GPRESSAVG: 53440 51.3724 -41.3739 -16.3027 -17.4405 43.3124 50.0808 74.9456 35.7346 -106.858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53440 CPU: 139.891, 0.00254769/step Wall: 139.891, 0.00254769/step, 0.000396308 hours remaining, 202.398438 MB of memory in use. ENERGY: 53440 382.1212 1142.2932 1773.8475 67.0083 -258185.6234 29273.5943 86.7545 0.0000 16581.8039 -208878.2006 143.5500 -225460.0045 -208824.5570 143.5415 -104.6814 -68.6577 536039.9947 -3.8828 -4.0576 PRESSURE: 53480 15.0598 11.8325 47.0081 7.17114 -48.5767 -115.106 144.014 -136.39 -66.9895 GPRESSURE: 53480 77.4086 82.4709 35.6052 -37.7857 -52.4096 -90.3378 178.272 -148.653 -18.2137 PRESSAVG: 53480 125.507 -7.37201 -23.2923 1.66106 -56.2001 -35.5427 107.479 -47.6912 -29.0054 GPRESSAVG: 53480 122.769 -6.40923 -26.9333 1.13572 -57.7261 -33.321 107.784 -55.503 -25.5552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53480 CPU: 139.993, 0.00254593/step Wall: 139.993, 0.00254593/step, 0.000367745 hours remaining, 202.398438 MB of memory in use. ENERGY: 53480 384.5772 1144.7419 1779.1128 60.9667 -258260.2032 29337.4308 84.3788 0.0000 16573.0049 -208895.9901 143.4738 -225468.9950 -208848.5587 143.8378 -33.5021 2.2618 535982.8975 13.4338 13.1625 PRESSURE: 53520 180.741 128.317 38.3021 79.5338 -87.8423 -28.8996 50.3442 -56.5316 -293.92 GPRESSURE: 53520 178 215.652 29.0565 80.8427 -56.6999 0.487193 82.383 -123.681 -208.349 PRESSAVG: 53520 88.727 64.0877 16.5274 32.9618 -7.84341 -13.5173 57.853 -37.771 -64.3826 GPRESSAVG: 53520 88.6125 70.5228 20.5931 33.0483 -7.3736 -15.6255 56.7089 -37.5192 -65.3316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53520 CPU: 140.096, 0.00256243/step Wall: 140.096, 0.00256243/step, 0.000341658 hours remaining, 202.398438 MB of memory in use. ENERGY: 53520 348.7776 1194.7682 1772.0122 54.4568 -257911.8970 29107.8325 85.8273 0.0000 16478.8046 -208869.4179 142.6583 -225348.2225 -208819.7784 143.5897 -67.0071 -29.0161 535555.4624 5.5003 5.3024 PRESSURE: 53560 -24.4546 41.436 39.8849 22.0746 242.035 74.4589 -24.9333 17.3827 -140.241 GPRESSURE: 53560 -3.95008 3.37627 39.2268 34.7297 273.248 60.1403 8.22775 32.1414 -81.8093 PRESSAVG: 53560 57.502 26.0319 -47.5687 -8.05186 -6.79554 34.9463 -69.9168 -8.2418 -84.3003 GPRESSAVG: 53560 55.1684 18.455 -50.022 -5.09172 -5.59163 29.7803 -69.3326 -7.60082 -82.1737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53560 CPU: 140.198, 0.00255649/step Wall: 140.198, 0.00255649/step, 0.00031246 hours remaining, 202.398438 MB of memory in use. ENERGY: 53560 369.1221 1160.8803 1791.9342 53.9210 -258331.7502 29488.9762 90.9748 0.0000 16516.6556 -208859.2860 142.9860 -225375.9416 -208812.0627 143.4445 25.7800 62.4961 534976.9701 -11.1979 -10.8657 PRESSURE: 53600 70.8747 -92.4991 24.3365 -61.9087 61.9073 -168.787 -105.304 -186.273 -70.4336 GPRESSURE: 53600 104.57 -65.1469 -24.9503 -62.2719 100.046 -150.006 -109.699 -193.304 -41.3953 PRESSAVG: 53600 -10.1757 7.80003 118.245 10.8828 75.1882 -16.6197 17.3724 -55.9437 -93.8384 GPRESSAVG: 53600 -10.083 4.6191 117.044 15.5096 76.4587 -8.70247 14.9175 -63.6339 -95.2792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53600 CPU: 140.3, 0.00255266/step Wall: 140.3, 0.00255266/step, 0.000283629 hours remaining, 202.398438 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: 53600 360.3152 1157.6829 1778.0370 56.1681 -258254.9483 29307.2503 87.8495 0.0000 16672.0695 -208835.5757 144.3314 -225507.6453 -208783.8453 143.7842 20.7828 54.4071 534782.2695 -9.6086 -9.6345 PRESSURE: 53640 -348.51 15.6863 105.163 95.0726 -32.7931 76.6713 -19.949 87.7457 -414.133 GPRESSURE: 53640 -312.727 74.5978 99.653 81.2105 -33.4767 87.3142 -41.6424 83.8274 -330.723 PRESSAVG: 53640 7.62083 -79.7085 76.4334 -22.7614 65.7643 1.2704 -60.0907 -0.895407 -35.0472 GPRESSAVG: 53640 10.3833 -73.0454 81.8879 -28.2237 63.3519 -1.78309 -57.6927 7.07682 -35.0756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53640 CPU: 140.402, 0.00255201/step Wall: 140.402, 0.00255201/step, 0.000255201 hours remaining, 202.398438 MB of memory in use. ENERGY: 53640 386.6755 1167.5274 1765.6955 62.4629 -257917.7543 29011.8959 85.7364 0.0000 16644.8993 -208792.8614 144.0962 -225437.7607 -208742.0231 144.4461 -265.1456 -225.6421 535443.3257 12.7793 12.8865 PRESSURE: 53680 -196.616 -117.708 157.251 -64.4043 -18.963 -105.998 131.104 -99.9206 -81.5993 GPRESSURE: 53680 -181.246 -93.0614 123.034 -46.7136 52.3381 -108.467 189.897 -122.724 -58.0136 PRESSAVG: 53680 -86.2114 -84.2017 49.3558 -10.9207 66.1342 -5.70763 -33.0267 6.75945 -33.3809 GPRESSAVG: 53680 -86.24 -85.2627 50.4734 -12.0064 67.3083 -10.5922 -33.4764 9.03514 -35.0478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53680 CPU: 140.505, 0.00255829/step Wall: 140.505, 0.00255829/step, 0.000227404 hours remaining, 202.398438 MB of memory in use. ENERGY: 53680 374.4334 1146.9931 1762.5703 58.3304 -258020.4896 29135.0004 88.8189 0.0000 16676.9511 -208777.3920 144.3736 -225454.3431 -208723.2137 144.3545 -99.0594 -62.3072 535118.6810 -17.8194 -17.9932 PRESSURE: 53720 -68.4986 -77.9677 -131.03 -42.9852 -171.38 157.153 -89.3113 117.718 -236.024 GPRESSURE: 53720 14.6271 -61.1668 -223.199 -7.22401 -170.246 121.687 -31.8072 80.1251 -205.257 PRESSAVG: 53720 -5.35285 -40.2249 4.15851 -6.68453 50.2235 -45.6258 24.9481 -70.6572 -16.2606 GPRESSAVG: 53720 -8.20585 -38.3406 0.210495 -1.0726 58.4637 -38.4892 27.0128 -75.4292 -21.2974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53720 CPU: 140.606, 0.00254582/step Wall: 140.606, 0.00254582/step, 0.000198008 hours remaining, 202.398438 MB of memory in use. ENERGY: 53720 364.3348 1189.1656 1776.7734 59.1128 -257935.4025 29045.9489 85.2177 0.0000 16692.7933 -208722.0560 144.5108 -225414.8493 -208671.9908 144.5223 -158.6345 -120.2920 535306.8096 9.5367 9.6535 PRESSURE: 53760 -36.6127 46.4144 88.0795 42.9656 118.191 -6.76616 101.858 -34.8469 -75.6134 GPRESSURE: 53760 16.4076 34.7389 38.8216 15.3786 146.131 -4.69529 91.5953 -81.0475 -41.6749 PRESSAVG: 53760 74.4597 -15.1806 15.1702 11.2882 80.078 37.6719 48.0129 5.53841 -142.949 GPRESSAVG: 53760 76.5706 -20.861 11.5721 10.3226 73.5967 36.0447 50.4422 2.88045 -138.936 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53760 CPU: 140.708, 0.00255036/step Wall: 140.708, 0.00255036/step, 0.000170024 hours remaining, 202.398438 MB of memory in use. ENERGY: 53760 354.9732 1201.9000 1783.3716 62.5708 -258162.2539 29281.4973 85.8331 0.0000 16681.2022 -208710.9057 144.4104 -225392.1079 -208655.7299 144.0921 1.9884 40.2879 535229.9385 3.8628 3.7437 PRESSURE: 53800 169.136 72.005 71.5698 6.80963 -77.6926 -45.9195 41.3547 -73.5674 -42.6644 GPRESSURE: 53800 212.9 104.113 60.7458 14.5401 -47.3002 27.7262 3.87044 -162.02 -0.0220207 PRESSAVG: 53800 85.9014 37.8891 18.0252 0.453739 35.5498 41.8503 8.42824 10.7804 -133.678 GPRESSAVG: 53800 89.8974 43.9221 12.4481 -5.24771 34.2553 46.265 10.664 12.3419 -136.182 TIMING: 53800 CPU: 140.81, 0.00254051/step Wall: 140.81, 0.00254051/step, 0.00014114 hours remaining, 202.398438 MB of memory in use. ENERGY: 53800 370.9846 1165.8334 1771.4863 65.2956 -258270.6742 29264.3337 83.1225 0.0000 16842.8921 -208706.7261 145.8102 -225549.6181 -208653.1404 144.6111 16.2598 55.1927 534664.9357 -4.0756 -4.0098 PRESSURE: 53840 38.6979 27.2996 28.0275 5.22514 -203.409 90.5364 -46.5146 84.2247 -369.388 GPRESSURE: 53840 110.301 -2.74993 61.6536 7.77052 -207.909 69.644 -91.1896 37.9388 -338.559 PRESSAVG: 53840 149.858 22.7455 -1.27827 -26.4406 -54.7134 -50.2062 -45.3968 -66.9431 -64.0021 GPRESSAVG: 53840 148.129 24.0175 -1.36309 -28.5237 -56.09 -40.6747 -48.2416 -70.8298 -60.4014 TIMING: 53840 CPU: 140.912, 0.00253881/step Wall: 140.912, 0.00253881/step, 0.000112836 hours remaining, 202.398438 MB of memory in use. ENERGY: 53840 384.0015 1198.2832 1755.6245 55.5274 -257825.9516 28917.4531 89.6462 0.0000 16758.2259 -208667.1897 145.0772 -225425.4156 -208613.1827 144.6225 -178.0331 -145.3890 535197.0683 10.3810 10.5457 PRESSURE: 53880 128.73 -54.0041 15.4779 -104.882 -94.2175 -52.4916 -52.5289 -21.9915 -152.952 GPRESSURE: 53880 168.109 -26.3132 -7.45353 -120.156 -54.2984 -29.8904 -86.3445 -28.8843 -112.755 PRESSAVG: 53880 194.451 -63.116 62.2584 -107.564 -42.4163 -19.546 -18.4312 -5.75889 -149.281 GPRESSAVG: 53880 195.603 -66.5807 71.7121 -99.3491 -41.816 -34.4881 -23.5158 1.60665 -150.905 TIMING: 53880 CPU: 141.014, 0.00255163/step Wall: 141.014, 0.00255163/step, 8.50542e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 53880 397.9061 1160.5878 1778.5310 62.8818 -257954.6199 29140.6009 89.4887 0.0000 16703.7033 -208620.9203 144.6052 -225324.6236 -208570.2054 144.6535 -39.4799 0.3521 534829.3941 0.9180 0.9607 PRESSURE: 53920 268.67 -73.9704 -10.6859 -68.7684 -217.28 61.9601 -37.3067 127.618 -116.684 GPRESSURE: 53920 333.618 -76.5707 -36.1839 -55.5243 -200.811 5.31326 -17.4552 120.925 -90.8635 PRESSAVG: 53920 180.015 -43.847 25.2944 -68.1507 -71.6172 51.153 -26.686 100.982 -107.313 GPRESSAVG: 53920 176.594 -43.3802 25.2201 -70.4094 -72.8598 51.2192 -21.7863 94.9295 -103.158 TIMING: 53920 CPU: 141.115, 0.00253544/step Wall: 141.115, 0.00253544/step, 5.63432e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 53920 394.8564 1171.0492 1786.1032 59.1064 -258035.6528 29187.5083 84.2470 0.0000 16768.6084 -208584.1740 145.1671 -225352.7824 -208537.9450 145.0712 -21.7647 13.9811 534766.0510 0.3614 0.1921 PRESSURE: 53960 19.4483 -93.6096 98.7073 -31.1823 -50.3352 -30.9968 126.837 24.5485 147.983 GPRESSURE: 53960 91.8807 -74.7017 81.0011 -75.2768 -54.5437 -65.0143 169.534 107.759 185.527 PRESSAVG: 53960 137.368 -104.417 3.03181 -63.9374 -66.1021 -75.9112 9.87223 -8.17333 -12.9789 GPRESSAVG: 53960 141.637 -109.423 2.03361 -65.0629 -64.6755 -71.9192 11.0359 -2.62879 -18.7575 TIMING: 53960 CPU: 141.217, 0.00254703/step Wall: 141.217, 0.00254703/step, 2.83003e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 53960 370.4724 1205.6194 1775.7445 62.8753 -257934.5166 29150.7262 78.9558 0.0000 16680.4500 -208609.6730 144.4039 -225290.1230 -208557.3720 145.0768 39.0321 74.2880 534940.3465 19.4290 19.4014 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 PRESSURE: 54000 256.829 -178.966 93.9636 -102.557 251.396 110.157 125.667 156.728 222.254 GPRESSURE: 54000 285.648 -156.514 173.465 -105.742 285.589 70.6382 62.5541 143.363 258.315 PRESSAVG: 54000 52.1731 -64.6259 43.9259 12.7273 43.9848 42.0824 83.0297 89.0038 -7.16715 GPRESSAVG: 54000 47.2987 -55.766 46.898 6.22394 43.4138 43.0846 81.055 84.7505 -2.90739 TIMING: 54000 CPU: 141.374, 0.00393722/step Wall: 141.374, 0.00393722/step, 0 hours remaining, 202.398438 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: 54000 368.7407 1199.0304 1786.8845 59.4947 -258304.7171 29473.9873 84.7293 0.0000 16723.9368 -208607.9133 144.7804 -225331.8501 -208556.7233 145.0844 243.4932 276.5170 534621.7394 29.6636 29.2684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 TCL: Setting parameter langevintemp to 149 TCL: Setting parameter langevinpistontemp to 149 TCL: Running for 600 steps PRESSURE: 54000 257.863 -179.073 94.9439 -102.663 248.549 110.511 126.647 157.082 218.96 GPRESSURE: 54000 286.066 -156.564 173.406 -105.792 284.951 70.373 62.4953 143.098 258.359 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 368.7407 1199.0304 1786.8845 59.4947 -258304.7156 29473.9873 84.7293 0.0000 16723.4322 -208608.4164 144.7760 -225331.8486 -208557.1717 144.7760 241.7909 276.4584 534621.7394 241.7909 276.4584 PRESSURE: 54040 -148.966 -77.5306 -26.6242 -24.9934 -72.0705 -103.645 10.3396 -84.9313 29.3482 GPRESSURE: 54040 -105.244 -48.5513 -9.44171 29.2864 -70.6273 -96.6804 9.69824 -103.206 88.4033 PRESSAVG: 54040 49.3027 -20.8478 36.0962 42.383 3.53711 -23.8737 67.4814 6.25233 -74.0626 GPRESSAVG: 54040 46.9675 -26.999 32.5638 49.6208 7.93648 -26.8357 68.93 8.18289 -76.1511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54040 CPU: 141.484, 0.00255213/step Wall: 141.484, 0.00255213/step, 0.000396998 hours remaining, 202.398438 MB of memory in use. ENERGY: 54040 389.8502 1173.2735 1794.5852 62.9144 -257806.4559 29039.4650 86.1108 0.0000 16669.8959 -208590.3609 144.3126 -225260.2568 -208538.5418 144.9441 -63.8959 -29.1559 535312.1093 -7.0743 -7.0824 PRESSURE: 54080 187.501 -111.926 41.1273 -85.8068 -347.39 16.6422 109.942 20.8921 -188.5 GPRESSURE: 54080 195.204 -98.479 90.7399 -103.406 -270.337 22.8277 102.357 36.055 -165.443 PRESSAVG: 54080 123.884 -124.433 56.5385 -81.2306 -65.1113 -2.77578 116.02 11.481 -42.4239 GPRESSAVG: 54080 129.37 -121.376 49.5644 -84.2335 -71.386 0.584649 121.439 12.537 -41.4171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54080 CPU: 141.587, 0.00257168/step Wall: 141.587, 0.00257168/step, 0.000371465 hours remaining, 202.398438 MB of memory in use. ENERGY: 54080 379.1075 1158.7598 1771.6636 56.9468 -257915.3358 29106.9712 85.8568 0.0000 16785.9246 -208570.1055 145.3170 -225356.0301 -208516.4262 145.1754 -116.1298 -80.1920 535961.7164 5.4497 5.5224 PRESSURE: 54120 -80.4743 -99.6978 69.1914 -73.2512 -89.594 62.4432 77.5681 7.2644 -178.8 GPRESSURE: 54120 -57.6338 -180.549 60.1703 42.5917 -28.7182 84.0551 55.5844 -37.8251 -150.564 PRESSAVG: 54120 -73.9899 -116.846 21.3598 -96.9354 -24.3896 -25.3411 60.3885 -50.8527 45.0551 GPRESSAVG: 54120 -74.089 -112.604 28.7353 -98.7435 -23.0159 -24.9933 52.3582 -54.4462 43.3871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54120 CPU: 141.689, 0.00253277/step Wall: 141.689, 0.00253277/step, 0.000337703 hours remaining, 202.398438 MB of memory in use. ENERGY: 54120 370.6565 1170.7311 1784.1291 55.8319 -257703.9800 29031.5984 91.2570 0.0000 16685.4113 -208514.3646 144.4469 -225199.7759 -208460.5192 145.1159 -116.2894 -78.9719 536189.6570 -17.7748 -17.9059 PRESSURE: 54160 40.9025 -43.5986 88.7629 -10.1648 -137.826 -84.7824 102.374 -104.019 -200.742 GPRESSURE: 54160 88.4943 -10.774 50.4815 -20.9829 -134.919 -92.8568 89.1833 -122.45 -134.997 PRESSAVG: 54160 119.25 77.9281 79.3501 113.695 41.8137 29.3398 96.7343 -14.507 -95.3644 GPRESSAVG: 54160 121.74 70.8206 82.0169 121.044 41.6703 24.8695 92.4664 -11.1421 -96.6205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54160 CPU: 141.79, 0.00253938/step Wall: 141.79, 0.00253938/step, 0.000310368 hours remaining, 202.398438 MB of memory in use. ENERGY: 54160 397.6269 1160.7450 1784.2076 57.1649 -258128.1453 29296.5148 87.1600 0.0000 16885.3691 -208459.3570 146.1779 -225344.7261 -208402.1831 145.6635 -99.2218 -60.4740 535688.2061 21.8998 22.2634 PRESSURE: 54200 -62.9122 -35.6538 -31.5984 -80.7 -102.178 99.8623 -54.6198 77.9411 -138.49 GPRESSURE: 54200 9.56642 -33.8366 -61.5042 -125.23 -36.216 160.799 -29.0391 64.2049 -165.881 PRESSAVG: 54200 99.1397 -118.994 85.0447 -125.039 -69.8424 -31.8063 80.6078 -53.9872 -118.915 GPRESSAVG: 54200 98.3144 -120.803 76.5083 -129.437 -71.5976 -31.2407 84.8732 -47.5114 -115.882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54200 CPU: 141.892, 0.00254697/step Wall: 141.892, 0.00254697/step, 0.000282997 hours remaining, 202.398438 MB of memory in use. ENERGY: 54200 386.4150 1173.9792 1783.9076 60.2279 -257819.8295 29091.2300 84.2871 0.0000 16753.5055 -208486.2772 145.0364 -225239.7826 -208432.7346 145.8709 -101.1934 -64.1767 535438.7105 -29.8726 -29.7217 PRESSURE: 54240 117.322 -35.8732 195.49 -117.886 195.93 -73.8708 148.027 -71.5321 -229.836 GPRESSURE: 54240 137.155 20.6252 203.084 -101.157 236.783 -73.828 158.373 -100.812 -185.126 PRESSAVG: 54240 55.1583 25.4405 84.0428 -28.3533 69.903 -2.87276 51.536 -15.2708 -106.214 GPRESSAVG: 54240 55.8238 29.423 89.0254 -28.068 72.5403 -0.70816 48.3865 -24.5114 -109.734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54240 CPU: 141.994, 0.00253796/step Wall: 141.994, 0.00253796/step, 0.000253796 hours remaining, 202.398438 MB of memory in use. ENERGY: 54240 389.4387 1162.0930 1773.2678 50.5343 -257859.3517 29145.2888 81.2680 0.0000 16773.6941 -208483.7669 145.2112 -225257.4611 -208430.4017 145.3774 27.8056 62.9372 534701.4113 6.2826 6.2101 PRESSURE: 54280 -66.7524 -69.2738 136.286 -106.885 7.86871 -98.9519 53.6247 -48.169 -87.9023 GPRESSURE: 54280 -34.1568 -42.712 132.173 -69.4511 50.1051 -160.705 80.9979 -10.8941 -56.7688 PRESSAVG: 54280 106.622 -80.4597 65.8836 -156.32 130.693 -60.9265 2.26883 -30.2206 -176.976 GPRESSAVG: 54280 103.174 -90.052 66.5805 -148.836 132.779 -66.3322 0.317844 -24.771 -175.161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54280 CPU: 142.096, 0.0025507/step Wall: 142.096, 0.0025507/step, 0.000226729 hours remaining, 202.398438 MB of memory in use. ENERGY: 54280 365.9434 1172.4712 1791.1277 62.1390 -257806.5156 29057.8181 87.8642 0.0000 16775.5978 -208493.5543 145.2276 -225269.1521 -208437.8931 144.8604 -48.9286 -13.6068 535075.2074 20.1131 20.2639 PRESSURE: 54320 -24.4571 -61.1192 7.20051 -64.1983 -118.759 -24.9485 -108.628 21.7572 -62.8685 GPRESSURE: 54320 26.3941 -100.192 -43.9459 -96.1459 -84.7325 -30.9587 -86.9787 -16.5407 -44.8927 PRESSAVG: 54320 96.7571 -60.0482 58.6578 -75.9096 -88.3208 18.918 -57.1726 69.1217 31.5074 GPRESSAVG: 54320 95.9532 -58.4248 55.4205 -77.412 -89.6675 19.4772 -46.7132 65.3523 32.7205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54320 CPU: 142.198, 0.00255052/step Wall: 142.198, 0.00255052/step, 0.000198374 hours remaining, 202.398438 MB of memory in use. ENERGY: 54320 369.0970 1182.0671 1786.1914 56.7835 -257877.0006 29115.8496 82.9845 0.0000 16809.5077 -208474.5197 145.5212 -225284.0275 -208422.5363 145.1961 -68.6948 -34.4104 535199.2319 13.3146 13.0021 PRESSURE: 54360 127.593 16.3249 86.1142 -15.8134 -135.051 -122.349 9.69233 -94.5283 -69.885 GPRESSURE: 54360 179.888 14.5081 94.1198 3.31482 -94.3752 -32.3635 -13.9534 -115.356 -62.9886 PRESSAVG: 54360 116.738 -68.9993 93.0972 -82.7467 -97.7508 -16.4217 -1.99894 15.4916 -84.8718 GPRESSAVG: 54360 118.283 -69.1073 90.4335 -82.3717 -96.8232 -9.32713 -7.73729 13.6708 -88.0585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54360 CPU: 142.3, 0.00254546/step Wall: 142.3, 0.00254546/step, 0.000169697 hours remaining, 202.398438 MB of memory in use. ENERGY: 54360 372.7987 1165.9087 1779.0081 56.7130 -257657.4648 29044.3170 84.6267 0.0000 16690.7046 -208463.3881 144.4927 -225154.0927 -208414.5982 145.5076 -25.7810 7.5082 535443.5441 -21.9615 -22.1996 PRESSURE: 54400 70.7973 -82.9008 15.6577 -125.619 -112.674 -68.8604 -19.9358 -71.2288 -144.536 GPRESSURE: 54400 110.674 -111.977 14.7872 -92.0845 -82.2904 -87.3264 6.45287 7.03644 -108.969 PRESSAVG: 54400 4.78833 -22.984 60.0141 -56.6743 -8.89999 13.5879 10.362 33.9432 -2.48969 GPRESSAVG: 54400 1.81197 -18.3155 65.6745 -58.0006 -9.72386 8.43641 12.9807 35.2531 1.65211 TIMING: 54400 CPU: 142.401, 0.00254852/step Wall: 142.401, 0.00254852/step, 0.000141584 hours remaining, 202.398438 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: 54400 392.1135 1195.6931 1783.0985 59.8353 -257906.3382 29123.4999 82.7647 0.0000 16786.6469 -208482.6864 145.3233 -225269.3332 -208430.2984 145.5328 -62.1377 -26.8617 535594.5208 -2.2004 -2.0866 PRESSURE: 54440 81.2815 74.8446 86.6002 11.3653 -74.0786 -22.834 45.9851 -30.6976 -191.91 GPRESSURE: 54440 78.6568 65.9541 83.636 66.9348 7.07969 -52.9353 62.4114 -5.74618 -166.29 PRESSAVG: 54440 146.563 -21.7208 63.1282 -79.4607 -39.3605 -24.4995 30.6303 -32.5924 -120.718 GPRESSAVG: 54440 147.358 -21.3014 59.1894 -75.8986 -37.1419 -26.187 31.9278 -29.3663 -122.695 TIMING: 54440 CPU: 142.503, 0.00253959/step Wall: 142.503, 0.00253959/step, 0.00011287 hours remaining, 202.398438 MB of memory in use. ENERGY: 54440 364.0516 1188.3978 1779.1240 58.9109 -257742.9007 29012.4713 79.7138 0.0000 16818.2429 -208441.9885 145.5968 -225260.2314 -208386.8399 145.3586 -61.5690 -26.8512 535214.0984 -4.5053 -4.1597 PRESSURE: 54480 95.362 -87.1854 -137.917 -139.021 18.5825 89.5745 -110.093 83.795 53.2994 GPRESSURE: 54480 115.375 -99.8866 -158.921 -74.9143 45.0487 122.022 -140.325 53.8322 112.579 PRESSAVG: 54480 62.2005 -17.4599 64.2582 -78.0561 -56.2352 10.3808 54.1081 5.06756 -95.1046 GPRESSAVG: 54480 63.6811 -8.73432 58.2955 -88.9588 -57.7332 3.77145 55.5817 10.3755 -95.4415 TIMING: 54480 CPU: 142.605, 0.00255663/step Wall: 142.605, 0.00255663/step, 8.5221e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 54480 385.0816 1168.5232 1769.0750 57.9265 -257955.4416 29254.3305 82.2973 0.0000 16828.7990 -208409.4087 145.6882 -225238.2076 -208356.7635 145.7216 55.7480 91.0010 534772.6482 -29.7131 -29.8312 PRESSURE: 54520 179.15 -100.948 36.5464 -106.814 -35.271 66.9709 154.024 84.178 -91.7173 GPRESSURE: 54520 218.949 -176.465 25.2011 -124.312 23.6186 39.9625 100.769 32.3396 -75.4046 PRESSAVG: 54520 64.9877 -15.8613 7.70124 -46.9248 38.2306 31.3293 82.1055 40.4365 -50.2375 GPRESSAVG: 54520 65.3881 -25.2866 11.7857 -45.3092 40.1398 41.3878 75.577 35.0763 -52.9194 TIMING: 54520 CPU: 142.707, 0.00253809/step Wall: 142.707, 0.00253809/step, 5.64019e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 54520 396.4657 1164.6134 1788.6932 58.1983 -257909.1839 29238.1519 91.4453 0.0000 16787.5503 -208384.0659 145.3311 -225171.6161 -208333.0803 145.6190 17.3871 55.7210 534742.3980 17.6603 17.5362 PRESSURE: 54560 -265.603 15.5461 37.3377 15.1688 -111.86 134.713 145.679 108.903 -230.014 GPRESSURE: 54560 -221.451 -5.04118 -38.5942 117.225 -65.0356 211.531 145.552 45.6018 -206.829 PRESSAVG: 54560 -23.0275 -58.4976 -10.9726 -62.9995 97.8312 7.81323 110.734 3.92954 -121.852 GPRESSAVG: 54560 -22.2548 -60.3718 -12.9256 -58.5861 94.3431 12.7294 113.812 0.723169 -119.293 TIMING: 54560 CPU: 142.809, 0.00254362/step Wall: 142.809, 0.00254361/step, 2.82624e-05 hours remaining, 202.398438 MB of memory in use. ENERGY: 54560 367.9327 1215.0482 1759.6219 58.7914 -257584.7430 28820.1208 87.8099 0.0000 16847.1822 -208428.2359 145.8474 -225275.4181 -208373.8203 145.8184 -202.4926 -164.4386 535527.7606 -15.6827 -15.7349 PRESSURE: 54600 22.6304 -68.1788 -34.1815 -13.6529 -26.633 12.9786 60.0744 -17.658 -199.742 GPRESSURE: 54600 64.0558 -173.179 -37.6201 72.9201 -23.737 -16.8551 42.2871 -37.1938 -139.157 PRESSAVG: 54600 65.347 14.9234 -10.804 39.7142 -51.5999 74.2251 92.8215 42.2426 27.8812 GPRESSAVG: 54600 63.6265 11.4777 -12.3859 41.2048 -51.1843 68.3095 94.4344 48.0585 28.9671 TIMING: 54600 CPU: 142.91, 0.00254227/step Wall: 142.91, 0.00254227/step, 0 hours remaining, 202.398438 MB of memory in use. ENERGY: 54600 368.6875 1205.3031 1766.2216 63.0118 -257893.2415 29063.5971 84.9077 0.0000 16921.9254 -208419.5873 146.4944 -225341.5126 -208362.8442 145.8799 -67.9150 -32.9459 534952.3074 13.8761 13.8031 TCL: Setting parameter langevintemp to 150 TCL: Setting parameter langevinpistontemp to 150 TCL: Running for 600 steps PRESSURE: 54600 19.562 -67.6269 -33.7705 -13.101 -25.0116 14.5378 60.4857 -16.0987 -201.644 GPRESSURE: 54600 64.8659 -173.061 -37.8361 73.0377 -23.3464 -16.7285 42.0714 -37.0671 -139.096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 54600 368.6875 1205.3031 1766.2216 63.0118 -257893.2419 29063.5970 84.9077 0.0000 16921.4163 -208420.0969 146.4900 -225341.5131 -208368.4636 146.4900 -69.0313 -32.5254 534952.3074 -69.0313 -32.5254 PRESSURE: 54640 49.2503 -44.0617 -48.5392 3.80336 -27.9279 46.8216 3.9609 67.083 -104.646 GPRESSURE: 54640 93.8766 0.201201 -36.5463 -7.54847 11.1689 -7.41898 -23.6614 167.389 -85.8901 PRESSAVG: 54640 162.932 -75.2189 34.2979 -21.5931 1.03314 -16.932 111.962 -23.7509 -115.37 GPRESSAVG: 54640 163.283 -68.8973 51.0147 -20.1771 -0.506058 -11.4426 102.336 -25.1953 -114.211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54640 CPU: 143.018, 0.00254029/step Wall: 143.018, 0.00254029/step, 0.000395157 hours remaining, 202.398438 MB of memory in use. ENERGY: 54640 366.3125 1204.9911 1786.4148 62.3330 -257841.9835 29059.9895 87.4701 0.0000 16835.3034 -208439.1692 145.7445 -225274.4726 -208387.1524 145.6856 -27.7744 6.3851 535128.3499 16.1986 16.1884 PRESSURE: 54680 126.09 -139.297 175.057 -103.008 -7.32002 -59.0571 221.394 -14.0031 -66.3701 GPRESSURE: 54680 126.575 -123.953 191.963 -81.0458 48.5356 -73.9579 152.977 2.8136 -15.228 PRESSAVG: 54680 120.415 -10.8996 0.787991 32.0714 -33.9285 2.57817 42.2391 37.9324 -126.334 GPRESSAVG: 54680 122.871 -12.4052 -1.72315 27.4502 -32.3649 1.59931 51.2532 38.38 -130.126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54680 CPU: 143.12, 0.00255214/step Wall: 143.12, 0.00255214/step, 0.000368643 hours remaining, 202.398438 MB of memory in use. ENERGY: 54680 379.4674 1189.4658 1781.7987 63.9509 -258051.7014 29289.1927 79.7049 0.0000 16856.8888 -208411.2321 145.9314 -225268.1209 -208359.1981 145.9747 17.4667 53.2943 535065.3654 -13.2826 -13.2065 PRESSURE: 54720 58.7263 -50.3748 -6.25835 -33.3497 31.1197 -108.28 46.4184 -49.1733 -16.2934 GPRESSURE: 54720 71.2314 4.41033 -38.9225 -82.1784 54.8855 -129.535 18.776 11.7486 48.6131 PRESSAVG: 54720 34.1525 -33.7687 64.8739 -10.689 -74.8298 -65.1525 115.049 -5.83487 -14.1337 GPRESSAVG: 54720 31.1096 -24.3572 64.9994 -16.1427 -73.7704 -64.5301 111.371 -4.22277 -11.883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54720 CPU: 143.222, 0.00254884/step Wall: 143.222, 0.00254884/step, 0.000339846 hours remaining, 202.398438 MB of memory in use. ENERGY: 54720 385.7347 1202.5356 1796.1189 58.5164 -257791.8271 29095.8035 81.0964 0.0000 16789.4515 -208382.5701 145.3476 -225172.0216 -208332.6162 145.8534 24.5175 58.2433 534848.2888 -18.2703 -18.1813 PRESSURE: 54760 -177.716 69.9661 -27.5161 88.1971 39.331 -11.8665 17.4574 -13.5276 15.9093 GPRESSURE: 54760 -136.302 37.7352 -32.8886 148.534 55.4812 -66.254 26.6022 55.1657 70.3801 PRESSAVG: 54760 83.2842 -17.2184 -4.81145 1.05266 -22.4425 -21.9697 50.9897 9.86939 -10.8551 GPRESSAVG: 54760 83.2099 -15.9601 -9.29301 8.26152 -28.5135 -21.1685 49.687 1.88849 -4.90025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54760 CPU: 143.323, 0.00253683/step Wall: 143.323, 0.00253683/step, 0.000310057 hours remaining, 202.398438 MB of memory in use. ENERGY: 54760 396.7893 1166.6669 1791.2701 59.1312 -257989.5991 29195.5632 85.9771 0.0000 16954.9471 -208339.2543 146.7803 -225294.2014 -208288.2212 146.0807 -40.8252 -3.4801 535106.8115 16.6622 16.5987 PRESSURE: 54800 150.617 -211.568 109.611 -184.752 -41.1023 -16.5791 145.544 -97.082 157.777 GPRESSURE: 54800 221.175 -168.314 78.5869 -163.579 -2.20616 49.1753 197.914 -34.617 160.745 PRESSAVG: 54800 -2.03278 -54.2486 70.2997 -30.5966 -49.2195 -53.3198 102.668 -91.4162 62.6526 GPRESSAVG: 54800 0.200665 -56.2668 72.7849 -39.8428 -46.9924 -58.0086 105.196 -83.8948 57.6993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54800 CPU: 143.425, 0.00255009/step Wall: 143.425, 0.00255009/step, 0.000283343 hours remaining, 202.398438 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: 54800 369.0655 1195.8584 1799.8084 67.8807 -258159.9446 29306.0058 94.8180 0.0000 17064.2759 -208262.2319 147.7267 -225326.5078 -208209.0998 146.7526 89.0975 126.5714 535019.6744 3.8001 3.6358 PRESSURE: 54840 -276.353 -173.272 -15.2647 -137.987 -108.857 9.70317 73.5953 -92.1822 -94.7566 GPRESSURE: 54840 -237.267 -156.457 -3.41446 -111.708 -58.9008 38.7037 111.912 -112.051 -65.8743 PRESSAVG: 54840 22.7206 -110.271 72.8667 -72.8021 35.0235 35.993 121.808 -57.6195 -25.7407 GPRESSAVG: 54840 21.6505 -116.726 72.1029 -62.767 31.476 33.5091 119.163 -62.1821 -21.7211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54840 CPU: 143.527, 0.00253777/step Wall: 143.527, 0.00253777/step, 0.000253777 hours remaining, 202.398438 MB of memory in use. ENERGY: 54840 379.0386 1203.7419 1792.0523 57.0278 -257626.2778 28945.2061 88.2528 0.0000 16863.8883 -208297.0701 145.9920 -225160.9584 -208243.5546 146.6110 -159.9889 -120.6808 535716.2871 10.6678 10.4685 PRESSURE: 54880 178.144 -98.6706 -43.5174 -46.0331 29.3538 -50.1815 133.96 -119.646 -200.879 GPRESSURE: 54880 188.501 -141.435 -52.0567 -4.92357 68.3663 -78.235 208.698 -90.4561 -142.351 PRESSAVG: 54880 127.321 -168.213 2.71316 -126.552 12.7137 -0.490551 145.012 -91.6261 -110.557 GPRESSAVG: 54880 130.545 -174.178 -2.52072 -127.538 10.2069 8.2342 154.959 -94.6287 -111.454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54880 CPU: 143.628, 0.00254051/step Wall: 143.628, 0.00254051/step, 0.000225824 hours remaining, 202.398438 MB of memory in use. ENERGY: 54880 377.4588 1183.9107 1791.9848 56.0090 -257871.2845 29215.5378 85.6447 0.0000 16889.3041 -208271.4346 146.2120 -225160.7387 -208220.3046 146.0424 2.2065 38.1721 535265.3212 9.8260 9.7661 PRESSURE: 54920 186.912 -154.078 68.1428 -99.8188 -47.5149 36.4545 174.289 26.1091 -137.445 GPRESSURE: 54920 234.931 -100.575 16.7826 -120.632 3.60811 15.6436 163.019 -8.49871 -130.268 PRESSAVG: 54920 41.3809 -97.2603 15.4705 -36.9856 46.4165 36.7772 159.294 3.90766 -119.136 GPRESSAVG: 54920 39.6035 -88.37 11.4546 -33.4959 48.915 32.4713 158.491 4.60377 -119.549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54920 CPU: 143.73, 0.00255027/step Wall: 143.73, 0.00255027/step, 0.000198354 hours remaining, 202.398438 MB of memory in use. ENERGY: 54920 404.8148 1175.4782 1788.4333 57.6743 -257976.6388 29228.0530 82.6819 0.0000 16935.4916 -208304.0117 146.6119 -225239.5033 -208249.1238 146.3633 0.6506 36.0903 535283.6282 -10.4464 -10.3435 PRESSURE: 54960 -16.6555 -38.9611 4.48801 -66.4753 32.1793 -49.2149 -22.1899 -78.7023 -105.794 GPRESSURE: 54960 -18.0419 -77.9529 55.5062 -54.1387 61.1297 -39.0971 -51.7186 -76.4575 -23.1299 PRESSAVG: 54960 137.289 -122.396 26.3385 -111.612 -19.9222 -12.0448 63.2349 -38.0431 -92.8737 GPRESSAVG: 54960 137.428 -124.151 33.3764 -115.283 -17.3904 -13.7167 55.17 -35.18 -95.6489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54960 CPU: 143.832, 0.00255404/step Wall: 143.832, 0.00255403/step, 0.000170269 hours remaining, 202.398438 MB of memory in use. ENERGY: 54960 377.9851 1202.0676 1769.9742 58.9118 -257726.5039 29052.0980 87.0981 0.0000 16892.3904 -208285.9787 146.2387 -225178.3692 -208231.1401 146.1710 -30.0901 6.6526 535950.3229 8.1645 8.1295 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: 55000 221.19 -35.2833 125.979 -84.3837 213.484 -6.6828 89.3435 -58.9538 -32.1501 GPRESSURE: 55000 302.028 -55.1276 178.013 -77.0134 236.221 -11.4233 29.7633 -39.6711 -30.684 PRESSAVG: 55000 48.9363 69.1544 84.9497 24.1613 53.7365 43.8264 54.0296 -0.0837957 -66.2957 GPRESSAVG: 55000 49.7932 68.0803 79.4232 25.2582 54.4505 41.7748 58.4992 7.35644 -67.5607 TIMING: 55000 CPU: 143.954, 0.00303077/step Wall: 143.954, 0.00303077/step, 0.000168376 hours remaining, 202.523438 MB of memory in use. ENERGY: 55000 387.6047 1204.0544 1783.0332 58.8739 -258027.2421 29293.3384 85.5707 0.0000 16968.1363 -208246.6305 146.8945 -225214.7668 -208190.7686 146.1603 134.1749 169.1883 535110.1893 12.1257 12.2277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 55040 20.9811 39.8633 151.211 27.983 35.1273 69.5802 132.272 18.2201 76.4225 GPRESSURE: 55040 41.5304 62.6181 170.855 -10.2074 68.667 40.8293 176.718 19.0799 124.725 PRESSAVG: 55040 53.14 -34.4561 101.045 -61.8958 -45.335 39.7724 72.1697 -11.7728 9.73794 GPRESSAVG: 55040 51.9373 -40.4135 108.486 -60.9352 -43.2991 42.7529 72.9665 -22.537 8.91398 TIMING: 55040 CPU: 144.058, 0.00260499/step Wall: 144.058, 0.00260499/step, 0.000115777 hours remaining, 202.523438 MB of memory in use. ENERGY: 55040 403.5089 1196.2119 1788.4013 58.2061 -257933.7013 29223.2413 82.6767 0.0000 16925.8703 -208255.5848 146.5286 -225181.4551 -208201.2960 146.8271 44.1770 78.3074 534996.9482 5.8476 5.8507 PRESSURE: 55080 -253.478 -77.118 129.23 -65.305 -327.572 -93.1429 133.962 -137.466 -436.979 GPRESSURE: 55080 -227.105 -42.9923 189.764 -93.7677 -284.871 -138.932 69.1951 -145.345 -390.147 PRESSAVG: 55080 -61.5143 39.0672 65.9606 48.1291 35.3817 -11.8824 56.4771 -54.3008 3.89611 GPRESSAVG: 55080 -61.2449 42.3805 70.35 40.6953 35.3392 -14.3351 53.497 -50.1516 4.40784 TIMING: 55080 CPU: 144.161, 0.00257347/step Wall: 144.161, 0.00257347/step, 8.57824e-05 hours remaining, 202.523438 MB of memory in use. ENERGY: 55080 398.2402 1206.4723 1790.4749 60.8409 -257370.8659 28777.0198 82.2654 0.0000 16826.6833 -208228.8690 145.6699 -225055.5523 -208177.8796 146.3980 -339.3428 -300.7074 535737.2670 -7.4122 -7.1660 PRESSURE: 55120 -141.135 -66.3175 -79.7094 -91.8143 289.622 35.427 -30.8498 -8.79973 -193.527 GPRESSURE: 55120 -166.893 -77.7547 -13.0535 -45.35 308.468 25.4843 1.63962 48.8453 -85.6904 PRESSAVG: 55120 -51.9237 -56.001 51.9706 -68.6009 159.532 40.1465 77.9513 -12.0715 -77.5042 GPRESSAVG: 55120 -54.1888 -47.2403 50.5245 -69.0235 160.261 38.8247 80.2213 -7.72754 -75.159 TIMING: 55120 CPU: 144.263, 0.00254967/step Wall: 144.263, 0.00254967/step, 5.66594e-05 hours remaining, 202.523438 MB of memory in use. ENERGY: 55120 384.7936 1213.5251 1793.8810 63.1649 -257760.9616 29041.8160 86.0321 0.0000 16994.2872 -208183.4616 147.1208 -225177.7488 -208128.7397 146.9255 -15.0136 18.6283 535476.6587 10.0346 10.3045 PRESSURE: 55160 -87.3395 -21.7542 -15.8127 -50.7777 -233.61 38.4743 -5.93415 29.1201 -279.573 GPRESSURE: 55160 -57.691 22.5378 17.312 -30.0736 -264.864 -32.1245 -3.36859 34.6498 -165.555 PRESSAVG: 55160 4.6019 15.0642 -5.89783 -18.052 67.1219 -84.9694 23.2494 -109.089 -153.86 GPRESSAVG: 55160 2.78597 7.59832 -5.36342 -14.8732 68.8397 -78.9014 20.745 -115.845 -153.625 TIMING: 55160 CPU: 144.365, 0.00255367/step Wall: 144.365, 0.00255367/step, 2.83741e-05 hours remaining, 202.523438 MB of memory in use. ENERGY: 55160 392.8072 1235.2703 1786.9901 67.9599 -257548.0707 28908.2565 88.2808 0.0000 16864.6764 -208203.8295 145.9988 -225068.5059 -208151.0615 146.5271 -200.1741 -162.7033 535708.0626 -27.3789 -27.3332 PRESSURE: 55200 -215.401 -39.3263 -92.4881 -19.5492 -248.347 -94.3636 -47.4668 -108.283 -405.902 GPRESSURE: 55200 -201.874 26.4336 -153.867 -8.5802 -235.181 -86.2591 96.5126 -103.816 -325.808 PRESSAVG: 55200 -31.971 13.2427 5.31753 3.89488 1.55688 14.7313 18.9675 7.04998 12.9918 GPRESSAVG: 55200 -30.6679 20.7799 1.8392 -5.92255 -1.39403 14.1611 20.1793 11.1172 14.1017 TIMING: 55200 CPU: 144.466, 0.00253841/step Wall: 144.466, 0.00253841/step, 0 hours remaining, 202.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55200 401.1003 1176.6330 1797.6726 63.5715 -257553.8384 28740.9497 85.7145 0.0000 17085.8826 -208202.3143 147.9138 -225288.1969 -208148.7767 146.5846 -289.8833 -254.2879 535999.3944 -5.8075 -5.9867 TCL: Setting parameter langevintemp to 151 TCL: Setting parameter langevinpistontemp to 151 TCL: Running for 600 steps PRESSURE: 55200 -212.906 -38.1804 -94.2614 -18.4029 -249.935 -91.8515 -49.2399 -105.77 -406.23 GPRESSURE: 55200 -201.951 26.5835 -154.189 -8.43004 -235.602 -86.1829 96.1901 -103.74 -325.48 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 401.1003 1176.6330 1797.6726 63.5715 -257553.8380 28740.9497 85.7145 0.0000 17085.3610 -208202.8356 147.9093 -225288.1965 -208149.4918 147.9093 -289.6904 -254.3443 535999.3944 -289.6904 -254.3443 PRESSURE: 55240 122.854 -61.6919 10.6321 -60.039 39.1883 -83.1561 161.899 -66.026 -95.7497 GPRESSURE: 55240 168.207 -182.712 8.44916 -23.7231 53.1887 -123.62 225.602 -72.3749 -44.8834 PRESSAVG: 55240 71.5637 -49.0514 37.5352 -35.0476 -4.00433 -41.0073 143.423 -41.7983 -100.187 GPRESSAVG: 55240 72.1946 -61.4414 31.6004 -26.3511 -7.43335 -44.2744 143.942 -31.9273 -97.4707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55240 CPU: 144.574, 0.00255187/step Wall: 144.574, 0.00255187/step, 0.000396957 hours remaining, 202.523438 MB of memory in use. ENERGY: 55240 395.3027 1190.9698 1778.1985 60.0376 -257902.4648 29220.3066 82.7905 0.0000 16999.1772 -208175.6819 147.1632 -225174.8591 -208121.4624 147.2523 22.0976 58.8375 535183.0839 -10.8759 -10.9031 PRESSURE: 55280 83.5228 -85.2175 -157.632 -169.174 0.0775665 -17.0235 -3.31662 17.1744 -91.3447 GPRESSURE: 55280 130.799 -74.4347 -72.0378 -126.896 37.2978 28.5882 70.5265 -57.4608 -70.1516 PRESSAVG: 55280 134.426 -10.7166 -29.242 -43.615 -48.246 -121.998 144.541 -92.8348 -132.507 GPRESSAVG: 55280 138.256 -10.2393 -25.1527 -37.5317 -46.8873 -120.2 144.755 -106.828 -137.756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55280 CPU: 144.676, 0.00255498/step Wall: 144.676, 0.00255498/step, 0.000369053 hours remaining, 202.523438 MB of memory in use. ENERGY: 55280 379.0617 1208.8302 1780.2872 60.5062 -257754.1272 29138.9171 81.3017 0.0000 16964.5491 -208140.6740 146.8634 -225105.2231 -208091.0238 146.9802 -2.5814 32.6482 535489.4045 -15.4421 -15.4626 PRESSURE: 55320 139.422 100.718 -50.1835 -12.1186 -47.7218 87.079 35.4456 125.552 -236.925 GPRESSURE: 55320 187.079 118.489 -34.5435 -89.3236 1.60719 80.8781 81.758 60.6152 -233.023 PRESSAVG: 55320 151.212 -25.2458 -19.6614 -141.443 53.4832 -20.35 91.8748 15.9531 -94.9494 GPRESSAVG: 55320 145.812 -16.3408 -22.7471 -156.304 57.3464 -13.8606 90.8136 17.4768 -93.8955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55320 CPU: 144.778, 0.00254958/step Wall: 144.778, 0.00254958/step, 0.000339944 hours remaining, 202.523438 MB of memory in use. ENERGY: 55320 384.0104 1209.2776 1777.8556 58.9705 -257726.2509 29058.3517 85.4573 0.0000 17020.2140 -208132.1138 147.3453 -225152.3278 -208080.2197 146.9627 -48.4084 -14.7791 535583.7698 36.5820 36.4211 PRESSURE: 55360 188.088 -134.515 -6.01778 -176.738 57.9248 42.9615 21.4543 105.184 107.986 GPRESSURE: 55360 211.158 -166.917 -12.1491 -119.79 103.394 -11.3764 23.0653 169.23 148.532 PRESSAVG: 55360 98.1482 -4.01657 -84.3941 -80.0086 -68.6487 -28.7617 -29.1076 20.3606 -48.2046 GPRESSAVG: 55360 101.071 -7.68288 -75.7843 -74.708 -70.9987 -30.3043 -32.3497 18.8914 -49.5491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55360 CPU: 144.88, 0.0025484/step Wall: 144.88, 0.0025484/step, 0.000311471 hours remaining, 202.523438 MB of memory in use. ENERGY: 55360 389.0962 1183.5871 1783.3521 63.6565 -257905.2044 29317.8315 90.7763 0.0000 16971.9081 -208104.9966 146.9271 -225076.9047 -208050.9949 147.3481 117.9995 154.3616 535444.8934 -6.2350 -6.4922 PRESSURE: 55400 -224.685 145.933 -46.3507 189.379 56.4801 -76.1099 -2.19824 24.9634 -151.224 GPRESSURE: 55400 -186.594 88.0189 -98.0508 179.686 110.108 -112.859 44.7258 21.5776 -128.562 PRESSAVG: 55400 11.8497 39.8506 107.04 52.866 29.314 -117.529 139.186 -35.6033 -54.168 GPRESSAVG: 55400 7.71523 38.7021 95.8952 57.0949 30.3514 -120.114 141.863 -36.7848 -49.6073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55400 CPU: 144.983, 0.00256153/step Wall: 144.983, 0.00256153/step, 0.000284615 hours remaining, 202.523438 MB of memory in use. ENERGY: 55400 405.2390 1187.5806 1781.2043 60.7314 -257701.3984 29048.5308 97.3331 0.0000 17049.1045 -208071.6748 147.5954 -225120.7793 -208018.3482 146.9835 -106.4761 -68.3495 535883.5504 -4.3348 -3.8469 PRESSURE: 55440 327.957 -23.8463 -39.2992 34.1926 141.621 -80.7018 55.5241 31.3817 -33.2193 GPRESSURE: 55440 371.226 65.3128 4.23064 -30.9344 174.123 -110.98 52.6558 105.459 4.49169 PRESSAVG: 55440 64.2579 -91.2518 -59.782 -46.2041 -39.7685 -59.765 7.63109 44.7584 -72.008 GPRESSAVG: 55440 65.4695 -87.056 -51.3953 -52.9606 -39.0574 -65.9394 2.43224 51.2902 -73.8736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55440 CPU: 145.085, 0.00255262/step Wall: 145.085, 0.00255262/step, 0.000255262 hours remaining, 202.523438 MB of memory in use. ENERGY: 55440 380.1569 1191.3753 1772.6138 60.3917 -258110.6155 29470.9942 91.1353 0.0000 17093.8913 -208050.0571 147.9831 -225143.9484 -207996.6327 147.8101 145.4532 183.2801 535477.7450 -15.8395 -15.8205 PRESSURE: 55480 -136.818 59.8436 -53.7878 92.1979 66.2075 -107.052 74.4432 -66.7053 41.4025 GPRESSURE: 55480 -88.4654 6.4943 -52.4157 100.086 107.983 -106.816 97.5696 -82.6351 64.4175 PRESSAVG: 55480 -18.2598 54.264 -37.6093 112.411 21.0967 -100.4 87.7373 -18.424 -18.7076 GPRESSAVG: 55480 -16.0434 49.1236 -42.1409 126.577 21.953 -98.4401 94.1978 -18.6982 -21.089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55480 CPU: 145.187, 0.00255042/step Wall: 145.187, 0.00255042/step, 0.000226704 hours remaining, 202.523438 MB of memory in use. ENERGY: 55480 389.3633 1201.4789 1797.4975 67.4476 -257680.5884 29144.7212 84.6382 0.0000 16942.9163 -208052.5254 146.6761 -224995.4417 -208000.1455 147.3027 -9.7359 27.9782 536046.3789 -5.2902 -5.0598 PRESSURE: 55520 -161.378 27.0366 -22.6518 13.6442 -22.6607 62.1844 92.8305 31.2869 -70.4111 GPRESSURE: 55520 -121.681 -6.86371 -17.8528 74.6828 14.186 127.863 77.6074 -40.4679 -30.1752 PRESSAVG: 55520 -68.9031 -16.4558 10.1194 -3.56206 100.501 -18.2012 129.866 -15.9809 43.385 GPRESSAVG: 55520 -66.6508 -16.0336 16.3408 -7.17812 98.7694 -14.5612 127.147 -16.4443 42.1786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55520 CPU: 145.29, 0.00256517/step Wall: 145.29, 0.00256517/step, 0.000199513 hours remaining, 202.523438 MB of memory in use. ENERGY: 55520 408.0378 1207.9340 1798.9156 54.9302 -257597.9130 29035.1540 82.6521 0.0000 16941.4466 -208068.8428 146.6634 -225010.2893 -208015.1095 146.9074 -84.8164 -45.8900 535979.2537 24.9943 24.7657 PRESSURE: 55560 16.3383 -56.4491 118.435 -77.4179 31.0712 1.48728 182.15 -72.4962 -251.887 GPRESSURE: 55560 73.362 -90.7919 97.5267 -84.053 73.9819 23.665 200.252 -120.923 -244.723 PRESSAVG: 55560 36.3034 48.3169 40.1925 22.4898 120.294 -54.8608 137.053 -113.493 -168.673 GPRESSAVG: 55560 34.6187 50.6005 29.6813 19.1914 117.035 -52.922 137.988 -115.75 -163.754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55560 CPU: 145.392, 0.00255897/step Wall: 145.392, 0.00255897/step, 0.000170598 hours remaining, 202.523438 MB of memory in use. ENERGY: 55560 405.5988 1183.4076 1785.8536 63.8347 -257752.6177 29130.8828 91.6538 0.0000 17071.8772 -208019.5091 147.7926 -225091.3863 -207964.7170 147.7201 -68.1591 -32.4599 535731.6463 -4.0253 -4.0334 PRESSURE: 55600 317.442 -97.5531 -26.3281 -52.3273 26.1042 32.3879 -19.7279 -48.6536 85.2083 GPRESSURE: 55600 411.562 -111.073 3.74451 0.299782 22.329 33.9755 -53.0807 -73.87 101.305 PRESSAVG: 55600 61.4755 -28.5125 13.1732 -22.5506 -55.7344 29.3197 49.5404 -52.1645 18.3306 GPRESSAVG: 55600 60.2854 -23.5964 23.9167 -21.396 -51.8752 28.475 44.622 -45.8064 15.5213 TIMING: 55600 CPU: 145.494, 0.00255336/step Wall: 145.494, 0.00255336/step, 0.000141853 hours remaining, 202.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55600 395.5178 1216.5179 1784.6131 56.8605 -257958.9554 29373.9271 87.4150 0.0000 17036.2158 -208007.8880 147.4838 -225044.1039 -207953.2663 147.7280 142.9183 178.3987 535405.5075 8.0239 7.9771 PRESSURE: 55640 -54.4304 26.4369 -56.0251 128.727 -65.6121 -6.28734 -151.281 -58.3761 17.1498 GPRESSURE: 55640 -28.3218 -45.331 -51.3795 82.8882 -41.664 4.34861 -181.378 -132.595 73.1736 PRESSAVG: 55640 33.4761 -65.018 -76.4599 18.1886 32.2089 26.462 -129.287 -45.0183 26.7046 GPRESSAVG: 55640 37.0137 -75.1183 -81.3493 16.2524 27.9343 25.1124 -124.765 -48.0358 27.7828 TIMING: 55640 CPU: 145.596, 0.00255294/step Wall: 145.596, 0.00255294/step, 0.000113464 hours remaining, 202.523438 MB of memory in use. ENERGY: 55640 397.3406 1251.6895 1767.2509 67.6885 -257851.0846 29201.2488 88.6648 0.0000 17098.8574 -207978.3441 148.0261 -225077.2015 -207925.9474 147.4825 -34.2976 1.0626 536053.7873 30.7965 30.9103 PRESSURE: 55680 184.751 28.3479 136.543 90.8944 -17.8232 -104.558 14.2861 -46.2078 -85.5135 GPRESSURE: 55680 159.448 -5.66095 132.738 92.7534 76.1983 -125.521 30.3226 -75.6702 -46.1711 PRESSAVG: 55680 60.0419 -20.9809 67.8845 61.32 -29.5033 -27.793 -48.1013 -20.3896 -69.6746 GPRESSAVG: 55680 57.9714 -23.4065 69.9097 68.3032 -26.4801 -31.633 -43.1492 -14.7445 -70.259 TIMING: 55680 CPU: 145.699, 0.00255978/step Wall: 145.699, 0.00255978/step, 8.53261e-05 hours remaining, 202.523438 MB of memory in use. ENERGY: 55680 386.1549 1225.5419 1782.8236 56.2815 -257982.2464 29353.5045 85.3849 0.0000 17122.6936 -207969.8615 148.2325 -225092.5551 -207914.8175 147.9163 27.1382 63.1583 536005.6163 -13.0453 -12.9226 PRESSURE: 55720 152.357 68.3187 -53.747 20.7958 49.2641 -49.5811 -114.766 28.9607 -97.8577 GPRESSURE: 55720 135.501 38.096 -62.5992 47.9113 77.9273 -84.6282 -70.3292 -30.3945 -4.98917 PRESSAVG: 55720 59.9607 -26.8183 42.9905 -21.1005 -26.6507 -93.6446 -44.3754 -8.97802 74.9294 GPRESSAVG: 55720 61.3617 -20.7816 37.8672 -23.7066 -26.9326 -95.8507 -46.9443 -10.2587 75.1744 TIMING: 55720 CPU: 145.801, 0.00255463/step Wall: 145.801, 0.00255463/step, 5.67696e-05 hours remaining, 202.523438 MB of memory in use. ENERGY: 55720 393.2636 1223.9469 1785.5279 72.3640 -257933.1295 29332.3895 88.2925 0.0000 17040.6773 -207996.6680 147.5225 -225037.3452 -207944.4758 147.8064 34.5879 69.4796 535931.9484 36.0798 36.5345 PRESSURE: 55760 -66.4408 205.877 -23.4078 94.8512 38.6798 -109.907 -20.8787 -70.3519 69.6127 GPRESSURE: 55760 -45.6977 204.758 31.3267 63.6095 91.2444 -101.455 -31.4159 18.7 92.0948 PRESSAVG: 55760 3.03487 117.434 18.9182 37.6229 74.6896 -100.645 -8.13768 -46.8369 -41.8831 GPRESSAVG: 55760 1.09098 121.574 21.416 39.0214 75.9504 -94.8803 -10.5488 -55.7983 -41.5114 TIMING: 55760 CPU: 145.903, 0.00255422/step Wall: 145.903, 0.00255422/step, 2.83802e-05 hours remaining, 202.523438 MB of memory in use. ENERGY: 55760 393.5687 1205.4105 1788.9971 62.6152 -257814.1593 29252.5813 81.4553 0.0000 17017.9559 -208011.5754 147.3258 -225029.5312 -207960.8423 147.2608 13.9506 45.8805 535860.7188 11.9471 11.8433 PRESSURE: 55800 -168.714 42.3797 8.989 -44.6272 -197.106 -117.115 83.0408 -136.876 -161.907 GPRESSURE: 55800 -145.454 10.4975 -19.3011 -36.604 -193.878 -189.581 32.4309 -66.6678 -86.2408 PRESSAVG: 55800 26.4043 86.5115 48.78 -22.7153 3.4124 -45.0902 85.4061 -40.5185 -54.1655 GPRESSAVG: 55800 25.0759 83.0629 51.4324 -22.794 1.03961 -49.0397 81.6925 -33.2377 -49.517 TIMING: 55800 CPU: 146.005, 0.00254052/step Wall: 146.005, 0.00254052/step, 0 hours remaining, 202.523438 MB of memory in use. ENERGY: 55800 380.8703 1217.4514 1770.6154 64.5744 -257504.2927 28960.8279 89.6623 0.0000 17020.7602 -207999.5308 147.3500 -225020.2910 -207948.4736 147.5163 -175.9090 -141.8577 536419.5567 -8.1163 -7.8005 TCL: Setting parameter langevintemp to 152 TCL: Setting parameter langevinpistontemp to 152 TCL: Running for 600 steps PRESSURE: 55800 -166.512 41.6003 10.852 -45.4067 -199.331 -113.233 84.9036 -132.994 -161.179 GPRESSURE: 55800 -145.968 10.5357 -19.3007 -36.5659 -194.16 -189.371 32.4311 -66.4571 -86.1852 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 55800 380.8703 1217.4514 1770.6154 64.5744 -257504.2926 28960.8279 89.6623 0.0000 17020.2469 -208000.0440 147.3456 -225020.2909 -207946.0955 147.3456 -175.6741 -142.1045 536419.5567 -175.6741 -142.1045 PRESSURE: 55840 32.1228 -62.2871 10.4732 -58.805 177.5 59.1932 147.894 43.8081 84.5054 GPRESSURE: 55840 72.2735 -53.1364 0.0785817 9.13719 223.33 1.06916 101.386 76.4731 106.425 PRESSAVG: 55840 15.7254 52.8512 -0.182362 9.93188 27.8697 -69.3085 118.32 -85.3675 -21.0735 GPRESSAVG: 55840 17.6055 52.1986 -2.66837 7.40201 29.8507 -71.5138 119.985 -83.6393 -23.8842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55840 CPU: 146.112, 0.00254214/step Wall: 146.112, 0.00254214/step, 0.000395444 hours remaining, 202.523438 MB of memory in use. ENERGY: 55840 395.9863 1201.8952 1775.9956 60.2519 -257871.8097 29247.0960 91.4427 0.0000 17135.3035 -207963.8385 148.3416 -225099.1420 -207911.3868 147.9450 98.0426 134.0092 535472.1500 7.5072 7.8573 PRESSURE: 55880 84.7326 -70.4111 -150.715 -31.0236 171.385 116.988 -29.1874 137.459 -51.6849 GPRESSURE: 55880 99.4699 -59.0676 -144.203 -18.4914 223.639 91.5521 -57.0928 99.2001 -8.96968 PRESSAVG: 55880 -35.1685 -55.5345 -13.1853 -24.11 147.198 -8.13424 120.71 -3.7691 -147.804 GPRESSAVG: 55880 -31.2166 -51.4277 -20.2443 -23.9555 145.816 -0.166079 125.411 -10.0774 -150.943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55880 CPU: 146.214, 0.00254525/step Wall: 146.214, 0.00254525/step, 0.000367647 hours remaining, 202.523438 MB of memory in use. ENERGY: 55880 374.5620 1207.9390 1783.1251 60.3481 -257719.1784 29173.2042 82.7945 0.0000 17113.1550 -207924.0505 148.1499 -225037.2055 -207868.5933 148.1206 68.1441 104.7130 536309.4719 -11.9250 -12.1143 PRESSURE: 55920 -141.191 111.697 129.385 130.388 -24.7516 -73.8391 197.058 -85.0157 -56.7698 GPRESSURE: 55920 -59.0362 172.169 135.839 110.279 16.4386 -45.9094 225.301 -42.9648 -62.5943 PRESSAVG: 55920 -29.0014 -76.2923 -58.523 -49.1384 65.2518 -5.34319 35.3251 5.78691 10.0215 GPRESSAVG: 55920 -29.4404 -78.8496 -50.1483 -45.0168 63.1111 -14.1066 37.8889 7.40815 11.7744 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55920 CPU: 146.316, 0.0025501/step Wall: 146.316, 0.0025501/step, 0.000340013 hours remaining, 202.523438 MB of memory in use. ENERGY: 55920 389.7333 1205.3823 1774.9806 61.2197 -257677.5717 29177.3092 80.7380 0.0000 17083.2835 -207904.9249 147.8913 -224988.2085 -207850.2535 147.9360 -74.2374 -35.0640 536104.1321 15.4239 15.1484 PRESSURE: 55960 8.9406 -86.3901 48.5446 -49.5443 -297.078 -9.76213 107.58 -6.04867 -202.906 GPRESSURE: 55960 43.3247 -116.951 125.426 -33.3934 -260.968 -3.40712 82.995 -2.03848 -164.045 PRESSAVG: 55960 -7.78357 -3.19767 -19.2785 18.899 66.0378 52.4039 47.8207 41.3404 -62.6169 GPRESSAVG: 55960 -13.2794 5.52263 -26.6679 6.9305 73.2457 55.3829 46.8367 41.3135 -64.0556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55960 CPU: 146.417, 0.00253721/step Wall: 146.417, 0.00253721/step, 0.000310103 hours remaining, 202.523438 MB of memory in use. ENERGY: 55960 386.4912 1249.9473 1769.4046 55.6200 -257346.4115 28857.4967 82.8378 0.0000 17075.0573 -207869.5566 147.8201 -224944.6139 -207814.2081 147.8766 -163.6811 -127.2295 536310.6550 -1.4542 -1.3631 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: 56000 70.3007 -105.954 -44.5625 -77.8179 51.1053 -60.7947 -1.30938 -66.0771 -108.879 GPRESSURE: 56000 96.6638 -76.218 -2.94563 -105.193 102.63 -142.975 -60.1911 -25.7348 -76.3308 PRESSAVG: 56000 44.4996 -22.2686 -51.8767 17.7047 5.3855 -17.831 0.740103 -15.0756 39.5127 GPRESSAVG: 56000 50.2968 -30.1489 -46.866 28.2489 3.47293 -16.9212 -3.55401 -18.8682 36.559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56000 CPU: 146.672, 0.00636508/step Wall: 146.672, 0.00636508/step, 0.000707231 hours remaining, 202.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56000 404.4144 1250.5065 1774.6471 67.6356 -257806.5314 29174.0813 89.5913 0.0000 17233.7004 -207811.9548 149.1935 -225045.6552 -207759.6794 148.4741 4.1756 40.9876 535556.4606 29.7993 30.1096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 PRESSURE: 56040 -33.4238 45.1627 41.9898 26.7726 -325.957 78.7579 4.28866 81.7174 -277.989 GPRESSURE: 56040 -18.9602 25.7987 43.3102 -4.31463 -293.701 136.104 40.1436 60.7549 -218.661 PRESSAVG: 56040 139.775 -61.1331 -60.7079 -56.3235 -57.4604 -2.29238 -62.8445 -1.57631 -130.368 GPRESSAVG: 56040 136.109 -63.1738 -56.7923 -56.2552 -58.1428 -4.33669 -60.9823 2.06205 -125.247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56040 CPU: 146.777, 0.00262864/step Wall: 146.777, 0.00262864/step, 0.000262864 hours remaining, 202.523438 MB of memory in use. ENERGY: 56040 390.6769 1200.8902 1787.6281 61.6124 -257255.1518 28818.7734 97.7428 0.0000 17104.0180 -207793.8101 148.0708 -224897.8281 -207743.2799 148.6185 -212.4567 -177.1073 536263.4197 -16.0180 -15.7601 PRESSURE: 56080 24.5598 -50.0353 49.4651 -117.092 74.7213 -35.9989 62.842 -56.8573 -88.8083 GPRESSURE: 56080 82.4298 -125.1 83.2309 -78.5346 118.058 -4.44089 58.8701 -107.909 -88.2252 PRESSAVG: 56080 81.2293 -24.0061 37.8589 -58.6177 22.7404 16.6308 17.6244 3.02528 -138.657 GPRESSAVG: 56080 83.6582 -16.2439 35.4516 -60.6982 20.3719 19.289 14.6116 0.776194 -138.941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56080 CPU: 146.879, 0.00254938/step Wall: 146.879, 0.00254938/step, 0.000226612 hours remaining, 202.523438 MB of memory in use. ENERGY: 56080 401.5706 1210.9897 1788.3800 64.8976 -257689.8908 29134.3229 96.9278 0.0000 17242.1704 -207750.6318 149.2668 -224992.8022 -207694.5795 148.4576 3.4909 37.4210 535365.3669 -11.5624 -11.6370 PRESSURE: 56120 49.4022 62.6829 50.9665 -15.9471 399.212 -91.8119 119.127 -100.167 -63.5752 GPRESSURE: 56120 80.1898 98.404 83.1712 -107.297 461.301 -7.17645 109.727 -149.658 -62.482 PRESSAVG: 56120 76.9638 43.4123 42.086 -39.1003 51.5766 78.5414 93.5599 58.2238 -121.32 GPRESSAVG: 56120 75.5901 40.2952 44.4049 -42.1255 51.8515 87.0361 88.5418 53.7204 -120.348 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56120 CPU: 146.981, 0.00255272/step Wall: 146.981, 0.00255272/step, 0.000198545 hours remaining, 202.523438 MB of memory in use. ENERGY: 56120 385.3368 1234.5613 1791.4313 63.8845 -257767.1338 29335.9923 89.3471 0.0000 17123.1522 -207743.4282 148.2364 -224866.5804 -207691.6823 148.5990 128.3463 159.6695 535315.1928 2.4066 2.3645 PRESSURE: 56160 61.6629 -71.0933 52.6506 -127.141 -61.7843 111.346 81.8173 120.169 -32.2899 GPRESSURE: 56160 65.4655 -127.634 51.6403 -119.06 -3.85243 88.7817 97.3837 115.772 10.9334 PRESSAVG: 56160 38.4892 63.0369 82.6558 -2.55702 -7.10181 -71.7703 126.647 -67.8332 2.26462 GPRESSAVG: 56160 40.9235 58.3913 76.2576 0.1027 -7.9967 -81.059 138.66 -58.4418 1.5057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56160 CPU: 147.083, 0.00254867/step Wall: 147.083, 0.00254867/step, 0.000169911 hours remaining, 202.523438 MB of memory in use. ENERGY: 56160 404.6905 1204.6507 1789.3516 58.3059 -257513.7569 29076.0297 85.1608 0.0000 17153.9743 -207741.5934 148.5033 -224895.5677 -207687.8611 148.6815 -10.8038 24.1822 535907.9407 11.2173 11.4775 PRESSURE: 56200 -84.8886 17.8274 88.166 54.7214 -186.61 -75.3108 127.5 -104.868 -199.82 GPRESSURE: 56200 -52.6075 3.93167 55.0023 -15.0963 -160.296 -44.1058 88.1458 -80.3145 -151.168 PRESSAVG: 56200 113.439 29.3114 26.1564 13.5722 -13.2199 74.0822 59.839 65.6038 -118.369 GPRESSAVG: 56200 113.256 24.3388 34.8476 18.6561 -11.7148 80.1778 51.8698 59.0685 -120.587 TIMING: 56200 CPU: 147.185, 0.00256092/step Wall: 147.185, 0.00256092/step, 0.000142273 hours remaining, 202.523438 MB of memory in use. ENERGY: 56200 393.2031 1238.2086 1777.4499 66.2430 -257381.9547 28967.0206 82.8172 0.0000 17137.9406 -207719.0718 148.3645 -224857.0124 -207664.2042 148.8959 -157.1061 -121.3574 536586.7735 -6.0501 -6.3487 LDB: ============= START OF LOAD BALANCING ============== 150.763 LDB: ============== END OF LOAD BALANCING =============== 150.763 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.765 PRESSURE: 56240 256.901 -68.8202 -41.0257 24.3384 -123.478 50.5379 6.7086 39.9505 -45.0454 GPRESSURE: 56240 280.014 23.2678 -13.8754 -64.3038 -91.6468 17.9088 -12.852 24.1298 7.28608 PRESSAVG: 56240 115.552 -11.0225 41.5736 60.2441 -60.9878 13.2288 89.9472 -11.6317 -61.1855 GPRESSAVG: 56240 112.227 -5.08974 37.1698 48.4775 -57.8046 10.5118 93.0442 -7.63656 -60.1979 TIMING: 56240 CPU: 147.29, 0.00261808/step Wall: 147.29, 0.00261808/step, 0.000116359 hours remaining, 198.921875 MB of memory in use. ENERGY: 56240 417.0026 1212.9308 1784.5414 58.5072 -257649.4476 29168.7815 83.7346 0.0000 17208.3346 -207715.6148 148.9739 -224923.9494 -207663.3710 148.9379 29.4592 65.2176 535793.9272 -2.2072 -1.9252 PRESSURE: 56280 74.7233 81.2187 124.736 126.743 -146.866 -112.493 121.345 -124.612 -103.938 GPRESSURE: 56280 109.93 117.678 110.314 106.651 -136.197 -23.6882 110.285 -144.541 -37.7645 PRESSAVG: 56280 86.8506 -24.5977 3.64313 53.992 -188.129 40.5878 21.0178 31.5013 97.8697 GPRESSAVG: 56280 88.8081 -15.9757 -3.59895 51.1111 -192.794 42.2459 25.9245 29.9019 100.195 TIMING: 56280 CPU: 147.392, 0.00255553/step Wall: 147.392, 0.00255553/step, 8.51843e-05 hours remaining, 198.921875 MB of memory in use. ENERGY: 56280 397.3549 1209.4347 1793.9508 58.3127 -257521.2450 29007.2262 76.3428 0.0000 17302.1460 -207676.4769 149.7860 -224978.6229 -207623.0775 148.8127 -58.6935 -21.3436 535962.8441 -1.1362 -1.2637 LDB: ============= START OF LOAD BALANCING ============== 151.021 LDB: Largest compute 5788 load 0.018662 is 15.8% of average load 0.118400 LDB: Average compute 0.001351 is 1.1% of average load 0.118400 LDB: TIME 151.025 LOAD: AVG 0.1184 MAX 0.166053 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 198.922 MB LDB: TIME 151.025 LOAD: AVG 0.1184 MAX 0.166053 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 198.922 MB LDB: TIME 151.025 LOAD: AVG 0.1184 MAX 0.166053 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 198.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 151.027 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 151.031 PRESSURE: 56320 -77.5704 -141.762 -15.8151 -118.769 -321.03 56.6215 -12.0813 55.909 -22.1677 GPRESSURE: 56320 -71.9269 -229.429 -42.9831 -12.5895 -292.18 79.9074 -13.3348 84.5594 48.1584 PRESSAVG: 56320 132.583 -40.4099 49.8042 -8.83185 -120.954 14.292 43.5963 9.77151 -11.1818 GPRESSAVG: 56320 132.557 -48.2852 53.4317 -0.67213 -117.221 16.0853 45.2013 5.27273 -14.6237 TIMING: 56320 CPU: 147.506, 0.00283396/step Wall: 147.506, 0.00283396/step, 6.2977e-05 hours remaining, 200.859375 MB of memory in use. ENERGY: 56320 406.7403 1213.0952 1784.1531 56.1174 -257549.5259 29090.2291 80.6464 0.0000 17288.6593 -207629.8852 149.6693 -224918.5444 -207574.8932 149.2535 -140.2560 -105.3161 535540.6299 0.1492 0.2375 PRESSURE: 56360 47.8988 -48.8997 1.84903 -33.51 129.317 -3.90971 55.6606 -8.47609 -140.771 GPRESSURE: 56360 74.9102 -98.8438 -23.986 -31.4861 146.372 -29.2416 47.3177 21.4639 -69.1861 PRESSAVG: 56360 97.5905 -51.7062 -51.4819 -36.7732 -15.204 36.823 -25.5467 31.6814 -99.5528 GPRESSAVG: 56360 100.768 -53.9481 -48.5292 -30.8342 -16.6381 29.8268 -34.7242 37.6 -100.35 TIMING: 56360 CPU: 147.607, 0.00254618/step Wall: 147.607, 0.00254618/step, 2.82909e-05 hours remaining, 201.062500 MB of memory in use. ENERGY: 56360 396.6146 1223.0279 1801.3247 61.9408 -257431.3179 29033.1697 84.8567 0.0000 17209.6771 -207620.7065 148.9855 -224830.3836 -207570.9700 149.1481 12.1484 50.6985 535556.1427 -5.7221 -5.4065 PRESSURE: 56400 -60.1302 -1.77977 -3.6698 27.471 -249.459 -44.6092 112.133 -6.2717 -294.8 GPRESSURE: 56400 -48.9162 6.79621 40.208 53.1534 -183.997 -13.2839 89.1244 -24.916 -264.698 PRESSAVG: 56400 80.3468 -62.0432 57.0265 -29.2181 -32.6349 14.2685 135.774 30.6023 -62.8246 GPRESSAVG: 56400 75.6697 -65.6426 49.2303 -28.1466 -31.2667 12.336 145.22 34.0646 -59.2962 TIMING: 56400 CPU: 147.709, 0.00254459/step Wall: 147.709, 0.00254459/step, 0 hours remaining, 201.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56400 394.3910 1262.6700 1785.3645 63.4096 -257377.3268 28833.9717 89.0312 0.0000 17357.0190 -207591.4698 150.2610 -224948.4888 -207541.1003 149.6093 -201.4632 -165.8703 535364.8711 -5.0375 -4.9644 TCL: Setting parameter langevintemp to 153 TCL: Setting parameter langevinpistontemp to 153 TCL: Running for 600 steps PRESSURE: 56400 -60.6382 -1.80933 -2.61675 27.4416 -248.538 -44.394 113.186 -6.05626 -294.125 GPRESSURE: 56400 -48.9468 7.10651 40.2261 53.4638 -184.902 -13.2175 89.1426 -24.8494 -264.638 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 394.3910 1262.6700 1785.3645 63.4096 -257377.3270 28833.9717 89.0312 0.0000 17356.4938 -207591.9952 150.2565 -224948.4890 -207538.6151 150.2565 -201.1004 -166.1621 535364.8711 -201.1004 -166.1621 PRESSURE: 56440 151.368 -149.636 110.728 -143.596 126.595 -61.9765 244.937 9.609 -92.0187 GPRESSURE: 56440 173.356 -170.615 143.596 -121.231 140.67 -132.874 309.655 53.0196 -17.8142 PRESSAVG: 56440 82.8674 -93.3271 7.26695 -85.274 5.11357 -86.2673 130.408 -25.1708 -85.5342 GPRESSAVG: 56440 85.8143 -82.1604 14.1751 -91.9301 3.25445 -82.813 126.713 -28.1473 -86.5801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56440 CPU: 147.817, 0.00254787/step Wall: 147.817, 0.00254787/step, 0.000396335 hours remaining, 201.117188 MB of memory in use. ENERGY: 56440 401.0658 1223.6459 1796.8397 57.1964 -257517.6773 29154.4237 93.7507 0.0000 17223.3544 -207567.4006 149.1039 -224790.7550 -207511.8604 149.4519 61.9814 98.7373 535338.7616 0.8156 0.8296 PRESSURE: 56480 -100.683 -54.679 -58.8294 -77.1453 71.0399 -59.6928 -27.1624 -10.4704 -499.185 GPRESSURE: 56480 -40.3178 -0.823229 31.1383 -143.744 99.7388 -78.1196 -96.8821 40.9298 -486.501 PRESSAVG: 56480 131.314 -20.2115 45.0132 -36.6138 -23.4556 -28.5375 136.347 29.6641 -169.273 GPRESSAVG: 56480 128.264 -25.5923 53.1892 -29.7853 -24.4964 -29.3653 132.915 28.0707 -165.222 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56480 CPU: 147.92, 0.00256812/step Wall: 147.92, 0.00256812/step, 0.000370951 hours remaining, 201.117188 MB of memory in use. ENERGY: 56480 395.5088 1227.1357 1785.0689 67.1212 -257095.1960 28703.1703 89.1078 0.0000 17315.9557 -207512.1275 149.9056 -224828.0832 -207456.2443 149.3372 -176.2760 -142.3601 536030.7912 -20.4716 -20.4848 PRESSURE: 56520 -124.152 83.9897 -18.3214 84.239 50.4837 -47.0287 -57.9037 2.43785 16.659 GPRESSURE: 56520 -91.2294 29.2511 14.4145 127.891 59.5502 -3.25164 -87.1908 -41.2865 83.6557 PRESSAVG: 56520 -31.3022 -55.0617 71.0374 -70.5011 136.441 -102.462 49.3556 -48.8508 -83.1389 GPRESSAVG: 56520 -30.2784 -53.0628 66.8212 -75.9311 137.377 -97.9029 49.2948 -46.5619 -84.9665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56520 CPU: 148.021, 0.00253747/step Wall: 148.021, 0.00253747/step, 0.000338329 hours remaining, 201.117188 MB of memory in use. ENERGY: 56520 399.4463 1219.3639 1789.2578 61.1450 -257422.2740 29109.0571 82.2915 0.0000 17265.6163 -207496.0962 149.4698 -224761.7125 -207446.0082 149.3011 -19.0033 17.3255 535810.1187 7.3333 7.3775 PRESSURE: 56560 127.208 8.75298 -70.842 -20.3919 -35.9076 -123.572 -66.402 -114.623 65.5025 GPRESSURE: 56560 177.752 48.4987 -128.602 -32.9058 -2.03792 -132.537 -59.2234 -137.905 103.821 PRESSAVG: 56560 24.0352 40.8456 -11.8664 39.9477 24.301 -18.5684 -27.6974 15.3858 -3.89027 GPRESSAVG: 56560 25.5532 38.8771 -21.246 32.9308 23.2198 -19.174 -14.1313 13.4599 -3.31498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56560 CPU: 148.124, 0.00256586/step Wall: 148.124, 0.00256586/step, 0.000313605 hours remaining, 201.117188 MB of memory in use. ENERGY: 56560 422.3316 1192.1895 1805.0661 68.7209 -257605.2721 29256.8155 78.5984 0.0000 17314.7098 -207466.8403 149.8948 -224781.5501 -207411.9874 149.6986 52.2677 93.1783 535610.6639 14.8153 15.1527 PRESSURE: 56600 -90.2902 18.9694 56.6916 -132.152 -120.021 77.2334 93.597 60.6892 -58.1691 GPRESSURE: 56600 -43.3316 35.6291 59.2516 -92.7065 -112.482 28.9297 47.2256 93.7784 -6.3176 PRESSAVG: 56600 5.41684 30.258 -28.4978 -72.226 -30.3445 -17.4184 -9.20506 -27.574 58.2805 GPRESSAVG: 56600 8.17928 31.0474 -20.1322 -64.37 -32.2814 -12.7808 -20.2013 -27.7332 56.5801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56600 CPU: 148.226, 0.00255351/step Wall: 148.226, 0.00255351/step, 0.000283723 hours remaining, 201.117188 MB of memory in use. ENERGY: 56600 383.8069 1227.9145 1793.4537 62.7937 -257261.3055 28985.2545 82.2191 0.0000 17297.6602 -207428.2029 149.7472 -224725.8631 -207376.7988 150.1231 -89.4934 -54.0438 536379.3233 11.1176 10.8260 PRESSURE: 56640 9.93338 25.0405 31.4688 -93.0757 51.2102 -59.3443 48.7406 -87.4171 -221.368 GPRESSURE: 56640 -9.85961 18.3697 -35.5441 -98.8547 146.309 -74.3465 92.9537 -62.8525 -175.56 PRESSAVG: 56640 32.0088 -19.2282 -52.8531 -168.245 -74.7112 32.1006 -29.2952 5.53139 -37.4951 GPRESSAVG: 56640 29.025 -19.9109 -51.6561 -162.532 -72.8937 23.2851 -29.5267 11.6733 -34.9493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56640 CPU: 148.328, 0.00256211/step Wall: 148.328, 0.00256211/step, 0.000256211 hours remaining, 201.117188 MB of memory in use. ENERGY: 56640 398.4161 1199.0771 1779.7480 65.9084 -257296.3740 29047.1436 80.6303 0.0000 17325.1018 -207400.3487 149.9847 -224725.4505 -207344.2800 149.9040 -53.4081 -13.0368 535736.2656 -26.7325 -26.2727 PRESSURE: 56680 111.249 -99.3342 -49.5723 -88.1558 -79.6897 38.5757 -96.3423 34.0651 169.448 GPRESSURE: 56680 175.381 -97.8489 55.7129 -76.8433 -40.9638 26.6813 -146.556 40.2192 167.236 PRESSAVG: 56680 47.3043 -23.5196 38.6004 -79.7276 -72.4072 -79.3117 36.7754 -91.8184 5.99946 GPRESSAVG: 56680 48.8717 -19.8323 33.1511 -83.0155 -71.9235 -70.0934 44.5526 -95.4787 3.80343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56680 CPU: 148.43, 0.00255263/step Wall: 148.43, 0.00255263/step, 0.0002269 hours remaining, 201.117188 MB of memory in use. ENERGY: 56680 381.6530 1216.4891 1785.4719 59.5170 -257193.7923 28988.5168 77.0124 0.0000 17335.4108 -207349.7214 150.0740 -224685.1322 -207292.5037 150.0692 67.0023 100.5511 535731.8559 -6.3678 -6.4161 PRESSURE: 56720 193.594 -70.7818 55.2854 -4.59295 2.7953 -96.9235 -58.2311 -74.7723 -25.7573 GPRESSURE: 56720 200.013 -78.0346 27.8875 -99.4137 80.3265 -37.8438 -41.6508 -86.5536 -10.7556 PRESSAVG: 56720 76.9003 -23.7911 54.7808 20.6595 -67.0352 -59.9225 -43.3815 -52.5285 -37.8411 GPRESSAVG: 56720 75.016 -34.4193 55.3277 18.2584 -68.2363 -64.9031 -46.81 -56.6973 -35.469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56720 CPU: 148.533, 0.00256542/step Wall: 148.533, 0.00256542/step, 0.000199532 hours remaining, 201.117188 MB of memory in use. ENERGY: 56720 392.2128 1224.5317 1788.9704 59.8225 -257338.3562 29122.5188 86.3667 0.0000 17329.2584 -207334.6749 150.0207 -224663.9333 -207282.6286 149.8518 56.8772 89.8613 535534.3695 -9.3254 -9.5631 PRESSURE: 56760 -35.0702 -165.956 39.7878 -108.554 -276.42 -3.47654 4.49934 50.1785 21.8543 GPRESSURE: 56760 16.8345 -170.732 86.3099 -142.532 -253.169 34.0325 -23.5884 49.2582 57.3715 PRESSAVG: 56760 117.259 -81.1788 -1.0911 -11.9778 -35.3651 -8.52181 -86.4992 28.1521 9.47586 GPRESSAVG: 56760 116.399 -72.0916 -2.65862 -11.9467 -33.73 -2.02676 -88.1832 35.3484 10.0807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56760 CPU: 148.635, 0.00254844/step Wall: 148.635, 0.00254844/step, 0.000169896 hours remaining, 201.117188 MB of memory in use. ENERGY: 56760 392.8555 1245.1384 1800.3236 63.7099 -257077.8413 28828.3960 88.9195 0.0000 17323.4652 -207335.0332 149.9706 -224658.4984 -207280.2220 150.2938 -96.5453 -59.6543 536439.3547 30.4566 30.9165 PRESSURE: 56800 205.292 4.74352 -32.8776 -2.69557 -85.6229 -66.5977 53.9256 -22.6169 -123.436 GPRESSURE: 56800 244.07 -16.5397 -59.4908 20.617 -51.7391 -36.7433 -4.27767 -15.175 -88.8927 PRESSAVG: 56800 161.543 -23.1449 47.6681 -10.4666 -95.2008 4.13012 87.1359 57.0284 52.8534 GPRESSAVG: 56800 164.789 -22.4304 55.0996 -11.8588 -96.8368 1.08356 82.3452 48.0599 51.286 TIMING: 56800 CPU: 148.737, 0.0025546/step Wall: 148.737, 0.00255461/step, 0.000141923 hours remaining, 201.117188 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: 56800 402.3352 1226.9483 1787.3397 59.8274 -257409.3449 29177.4507 81.3297 0.0000 17359.8475 -207314.2663 150.2855 -224674.1139 -207263.2747 150.6445 -1.2556 34.4795 535816.7694 39.7320 39.7461 PRESSURE: 56840 -146.019 19.9512 -39.1862 74.7632 187.928 98.6358 96.9255 168.63 55.3559 GPRESSURE: 56840 -111.205 -2.66956 -103.552 65.799 212.761 92.5847 125.503 197.376 111.408 PRESSAVG: 56840 76.489 -41.6442 -99.2017 -30.858 -117.917 -13.7263 21.2466 43.6473 15.5321 GPRESSAVG: 56840 77.1792 -47.2083 -106.31 -31.6496 -114.291 -12.2244 21.7324 43.5599 11.6578 TIMING: 56840 CPU: 148.839, 0.0025343/step Wall: 148.839, 0.0025343/step, 0.000112636 hours remaining, 201.117188 MB of memory in use. ENERGY: 56840 402.8786 1243.8182 1794.4963 66.5526 -257301.2919 29108.9599 87.9305 0.0000 17314.3861 -207282.2697 149.8920 -224596.6558 -207228.5467 150.7142 32.4216 70.9881 535768.5714 -8.6321 -8.4845 PRESSURE: 56880 50.6003 -7.136 -17.6618 116.261 -131.519 -40.7217 78.7014 12.56 -117.435 GPRESSURE: 56880 76.5962 -55.8335 -64.1837 93.9021 -131.62 -117.003 129.986 52.9801 -38.5015 PRESSAVG: 56880 59.1494 -18.0554 46.368 76.4579 6.69424 -31.6129 156.482 38.4861 -52.6373 GPRESSAVG: 56880 57.0605 -21.1912 46.637 76.2436 2.92943 -38.0434 160.162 44.2715 -46.3115 TIMING: 56880 CPU: 148.94, 0.00254015/step Wall: 148.94, 0.00254016/step, 8.46718e-05 hours remaining, 201.117188 MB of memory in use. ENERGY: 56880 395.5301 1217.8015 1790.1163 63.8050 -257056.7317 28939.8165 95.3716 0.0000 17275.9108 -207278.3797 149.5589 -224554.2906 -207226.7296 150.3133 -66.1180 -31.1749 535998.4717 4.4021 4.5595 PRESSURE: 56920 -99.5798 -175.128 -72.1171 -10.0275 -263.169 -181.63 -39.7257 -177.31 -96.8602 GPRESSURE: 56920 -51.927 -154.114 -39.5963 -44.4126 -236.042 -219.249 -39.6544 -177.01 -62.5582 PRESSAVG: 56920 36.9315 -61.4355 -32.8904 92.2919 -82.0301 -73.2645 41.7098 -47.7049 47.8318 GPRESSAVG: 56920 35.6794 -59.5866 -32.8858 99.7561 -76.65 -68.5384 42.6918 -51.3132 43.7774 TIMING: 56920 CPU: 149.042, 0.00254139/step Wall: 149.042, 0.00254139/step, 5.64753e-05 hours remaining, 201.117188 MB of memory in use. ENERGY: 56920 387.2434 1212.0645 1760.6749 71.7048 -257008.3696 28868.2266 91.8277 0.0000 17347.1339 -207269.4938 150.1755 -224616.6278 -207212.9801 150.6392 -153.2028 -116.8423 536401.4761 0.9111 0.9356 PRESSURE: 56960 91.9975 8.12563 -57.1544 123.746 -57.7968 -11.881 -158.275 -35.4913 -114.951 GPRESSURE: 56960 143.098 -43.5139 -70.9799 156.49 -43.3071 11.0742 -122.713 -6.45944 -79.3682 PRESSAVG: 56960 81.428 -105.039 -56.7902 41.3423 -13.0405 -56.2314 -96.7992 -65.8116 -94.9065 GPRESSAVG: 56960 86.2032 -101.067 -57.1318 39.9073 -16.6652 -57.6561 -96.1741 -63.3077 -96.2202 TIMING: 56960 CPU: 149.143, 0.00254102/step Wall: 149.143, 0.00254102/step, 2.82335e-05 hours remaining, 201.117188 MB of memory in use. ENERGY: 56960 406.8865 1234.7314 1802.4991 61.1664 -257199.3432 29010.6385 92.8228 0.0000 17349.3725 -207241.2259 150.1949 -224590.5985 -207190.8814 150.4733 -26.9168 6.8077 535842.1713 -8.8397 -8.8941 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES PRESSURE: 57000 -18.2212 125.156 82.7029 142.342 -37.7938 34.9279 -0.38859 -7.85787 -97.5377 GPRESSURE: 57000 -7.57989 154.387 65.4247 121.955 -8.55938 23.4614 44.828 -18.606 -27.4311 PRESSAVG: 57000 110.686 31.4716 34.2495 107.373 2.12066 30.0837 -65.7529 -10.4708 -42.8059 GPRESSAVG: 57000 110.569 21.6172 42.2786 111.434 3.78557 23.7929 -68.8759 -1.82686 -43.8529 TIMING: 57000 CPU: 149.279, 0.0033814/step Wall: 149.279, 0.0033814/step, 0 hours remaining, 201.160156 MB of memory in use. ENERGY: 57000 403.7720 1222.3084 1796.4418 61.0161 -257166.1364 28963.4506 89.3346 0.0000 17389.4201 -207240.3928 150.5415 -224629.8129 -207185.0476 150.8351 -51.1842 -14.5234 535781.9242 23.3336 23.5007 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 -18.6467 123.86 82.5602 141.046 -38.2008 36.7173 -0.531149 -6.06848 -98.164 GPRESSURE: 57000 -7.60355 154.536 65.1644 122.105 -8.45811 23.2853 44.5678 -18.7822 -27.2296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 57000 403.7720 1222.3084 1796.4418 61.0161 -257166.1371 28963.4507 89.3346 0.0000 17388.9007 -207240.9129 150.5370 -224629.8136 -207187.4266 150.5370 -51.6705 -14.4304 535781.9242 -51.6705 -14.4304 PRESSURE: 57040 64.6626 88.8111 -86.5908 -2.53186 -94.0869 -26.1325 -83.151 -56.6195 -31.625 GPRESSURE: 57040 80.4224 101.086 -162.358 -19.3675 -57.661 -13.6517 -23.7656 -7.55511 22.1205 PRESSAVG: 57040 10.9022 -18.5725 15.7496 -59.2434 22.5248 -27.5753 -27.5736 -60.8225 -62.231 GPRESSAVG: 57040 6.11071 -6.88415 15.0196 -62.6533 23.6176 -27.6141 -29.4642 -66.4507 -57.711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57040 CPU: 149.393, 0.00255568/step Wall: 149.393, 0.00255568/step, 0.00039755 hours remaining, 201.160156 MB of memory in use. ENERGY: 57040 406.4735 1225.9164 1793.1270 63.0475 -257271.7226 29044.6472 89.3957 0.0000 17406.1752 -207242.9400 150.6866 -224649.1152 -207188.7086 150.8555 -20.3498 14.9606 535361.1379 -9.6013 -9.3275 PRESSURE: 57080 -126.847 6.05691 -2.19944 -75.8103 -240.528 -158.124 29.7675 -191.79 -49.8876 GPRESSURE: 57080 -90.7427 -16.0895 -48.4916 -109.213 -188.487 -99.4429 104.243 -174.966 -35.304 PRESSAVG: 57080 5.15562 31.8219 -109.712 -65.674 -47.6327 -28.0203 -94.2954 -55.4613 49.6372 GPRESSAVG: 57080 8.01414 30.4218 -117.594 -67.9538 -48.7678 -21.0167 -93.8087 -55.7973 47.2541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57080 CPU: 149.495, 0.00255316/step Wall: 149.495, 0.00255316/step, 0.00036879 hours remaining, 201.160156 MB of memory in use. ENERGY: 57080 411.1701 1227.8166 1793.1825 60.0291 -257153.2884 28867.1295 91.7820 0.0000 17469.4974 -207232.6812 151.2348 -224702.1786 -207178.3836 150.6279 -139.0877 -104.8446 535605.3239 2.3867 2.1668 PRESSURE: 57120 1.72154 -41.5355 -202.434 -70.3693 119.354 67.4773 -86.2036 44.2204 60.6811 GPRESSURE: 57120 77.9622 -59.0916 -167.662 -32.4257 104.611 124.973 -119.677 10.104 97.6277 PRESSAVG: 57120 90.3427 -6.98284 -111.543 -61.8456 17.8979 6.85177 -43.4499 -23.3089 -59.3479 GPRESSAVG: 57120 95.4872 -11.0899 -108.863 -59.9711 13.443 2.08455 -40.6798 -25.0615 -60.1209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57120 CPU: 149.598, 0.00256095/step Wall: 149.598, 0.00256095/step, 0.00034146 hours remaining, 201.160156 MB of memory in use. ENERGY: 57120 382.4384 1185.1817 1801.1732 56.9419 -257416.1671 29217.4860 86.5202 0.0000 17496.8180 -207189.6078 151.4713 -224686.4257 -207137.6058 151.0678 60.5855 93.4002 535103.0050 16.2976 16.2698 PRESSURE: 57160 -66.8631 133.761 -68.6998 102.036 -30.6522 -66.5575 97.7005 -76.0034 -107.204 GPRESSURE: 57160 -47.7672 99.1229 -38.9277 143.871 1.70682 -35.5221 83.507 -78.8675 -57.5033 PRESSAVG: 57160 49.5508 -4.50902 -107.914 -29.6014 27.7194 8.06298 46.1963 -12.9607 -11.9353 GPRESSAVG: 57160 45.9112 -2.63701 -110.003 -28.2361 31.814 8.98684 45.4641 -21.1957 -12.2206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57160 CPU: 149.701, 0.00257133/step Wall: 149.701, 0.00257133/step, 0.000314273 hours remaining, 201.160156 MB of memory in use. ENERGY: 57160 370.0786 1217.8959 1802.8486 56.6066 -256999.1223 28803.3735 87.6674 0.0000 17522.2606 -207138.3910 151.6916 -224660.6516 -207079.6741 151.4542 -68.2397 -34.5212 535707.8777 21.7783 21.8349 PRESSURE: 57200 6.6545 -31.7562 -39.8829 -108.655 -312.62 -68.3652 31.9952 -54.9995 -68.0408 GPRESSURE: 57200 3.74219 -53.8406 -37.6369 -119.474 -280.041 -114.656 58.1218 -29.6132 1.03614 PRESSAVG: 57200 67.7109 21.4746 -92.4436 -32.7873 -28.7968 -52.8476 25.4168 -46.1741 -54.386 GPRESSAVG: 57200 63.159 24.9513 -85.1454 -32.9083 -28.2841 -46.4723 22.3599 -43.7148 -49.6687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57200 CPU: 149.803, 0.00256002/step Wall: 149.803, 0.00256002/step, 0.000284447 hours remaining, 201.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 57200 395.4866 1225.5982 1789.3020 61.5369 -257096.6231 28902.0211 82.8975 0.0000 17502.3360 -207137.4449 151.5191 -224639.7809 -207081.0345 151.0318 -124.6687 -91.7541 535332.1973 -5.1573 -4.9313 PRESSURE: 57240 36.2638 -15.6594 -58.1095 -56.652 -53.7787 -116.735 -39.4365 -69.0919 74.6157 GPRESSURE: 57240 48.7331 18.2272 -20.8487 -28.4186 -8.16331 -104.721 -11.5921 -83.4968 116.3 PRESSAVG: 57240 37.4076 -48.4391 -54.0115 -111.438 -63.1157 -43.8617 -15.232 -6.87859 41.6747 GPRESSAVG: 57240 39.0991 -45.8087 -61.7204 -115.694 -63.7472 -43.9879 -13.2017 -6.52604 39.3672 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57240 CPU: 149.905, 0.00255173/step Wall: 149.905, 0.00255173/step, 0.000255173 hours remaining, 201.160156 MB of memory in use. ENERGY: 57240 386.7667 1219.5314 1788.7896 62.3634 -257203.6249 29050.4318 88.6299 0.0000 17489.4828 -207117.6294 151.4078 -224607.1122 -207061.0320 151.2353 19.0336 52.2900 535351.4263 5.3222 4.9064 PRESSURE: 57280 -66.526 -192.719 160.428 -184.476 94.0285 -110.694 155.753 -34.0327 22.4314 GPRESSURE: 57280 -93.2587 -169.905 154.012 -200.393 152.805 -102.744 163.584 -75.1319 87.9518 PRESSAVG: 57280 -1.12691 -133.582 -10.0052 -145.914 -86.2838 -146.44 1.94361 -94.2336 83.4964 GPRESSAVG: 57280 -3.55762 -131.849 -7.7117 -142.05 -88.3681 -154.599 6.70073 -91.1218 86.9551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57280 CPU: 150.007, 0.00254933/step Wall: 150.007, 0.00254933/step, 0.000226607 hours remaining, 201.160156 MB of memory in use. ENERGY: 57280 394.1406 1243.3651 1786.0304 62.9012 -257111.8569 28973.2173 86.1550 0.0000 17457.7523 -207108.2950 151.1331 -224566.0473 -207055.8836 151.0124 16.6446 49.1661 535688.5515 -1.3048 -1.6569 PRESSURE: 57320 -167.356 93.1558 4.0825 139.055 -249.884 11.7279 15.6672 51.3729 -193.104 GPRESSURE: 57320 -100.7 112.793 -55.9353 154.397 -213.153 -25.4052 8.88011 48.448 -192.264 PRESSAVG: 57320 -35.9494 -0.74101 60.9715 22.8635 5.59125 0.445213 56.1204 57.1382 14.6082 GPRESSAVG: 57320 -33.5397 1.18196 55.9065 15.3321 8.16264 3.54375 57.4007 56.361 9.44813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57320 CPU: 150.109, 0.0025457/step Wall: 150.109, 0.0025457/step, 0.000197999 hours remaining, 201.160156 MB of memory in use. ENERGY: 57320 397.7820 1200.5821 1789.2866 65.5858 -256725.8800 28627.6155 86.7776 0.0000 17468.3943 -207089.8560 151.2252 -224558.2503 -207033.0035 151.3764 -203.4482 -168.7056 536269.2245 -5.2500 -5.3096 PRESSURE: 57360 48.9172 -5.3625 26.8278 99.5763 -259.491 -68.4532 11.23 -33.9778 -207.364 GPRESSURE: 57360 84.7864 -22.9227 22.975 113.72 -224.571 -75.9273 -40.2087 -31.7641 -177.552 PRESSAVG: 57360 94.6491 -10.4822 11.0499 63.9692 -138.41 -45.4803 9.51743 -5.52406 21.8075 GPRESSAVG: 57360 95.1517 -16.1691 15.6457 74.4396 -139.305 -45.0583 4.03239 -3.05413 22.3013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57360 CPU: 150.211, 0.0025461/step Wall: 150.211, 0.0025461/step, 0.00016974 hours remaining, 201.160156 MB of memory in use. ENERGY: 57360 395.0390 1202.5198 1798.7741 54.7292 -256808.3235 28755.9243 86.2929 0.0000 17524.3154 -206990.7288 151.7093 -224515.0442 -206936.5450 151.8737 -139.3127 -105.7790 535746.4280 -7.3179 -7.2839 PRESSURE: 57400 -130.208 -78.0999 126.893 -0.0153425 -162.396 1.74141 111.874 -3.81748 -143.107 GPRESSURE: 57400 -100.534 -32.7504 134.815 -19.377 -152.793 36.29 70.7918 -108.008 -77.6264 PRESSAVG: 57400 152.961 -12.1076 76.9219 86.4911 -80.0814 -20.345 75.5048 -5.84638 -93.008 GPRESSAVG: 57400 155.38 -12.5796 78.0116 79.6394 -83.1432 -18.0468 78.7761 -4.98085 -92.0476 TIMING: 57400 CPU: 150.313, 0.00255835/step Wall: 150.313, 0.00255835/step, 0.000142131 hours remaining, 201.160156 MB of memory in use. ENERGY: 57400 375.7952 1251.3854 1782.9968 67.7924 -256737.7926 28669.0693 79.8057 0.0000 17506.7752 -207004.1727 151.5575 -224510.9479 -206948.1076 151.3992 -145.2370 -110.3177 536093.7890 -6.7094 -6.6037 PRESSURE: 57440 122.183 61.2291 27.4255 122.333 -132.564 70.4695 14.6808 47.2126 -248.678 GPRESSURE: 57440 163.774 85.1209 -14.7782 170.779 -90.8822 71.4278 106.193 50.162 -229.944 PRESSAVG: 57440 42.7214 -20.4422 2.57742 38.4913 -75.6875 19.6395 -21.0258 6.70407 -12.9241 GPRESSAVG: 57440 41.9878 -26.8172 8.92784 45.1213 -75.2827 26.0668 -25.5754 9.80805 -12.8454 TIMING: 57440 CPU: 150.415, 0.00254583/step Wall: 150.415, 0.00254583/step, 0.000113148 hours remaining, 201.160156 MB of memory in use. ENERGY: 57440 404.7808 1225.7280 1796.4656 64.5391 -257101.3472 28909.1684 83.0224 0.0000 17607.2696 -207010.3733 152.4275 -224617.6429 -206954.1570 151.6621 -86.3532 -52.3508 535637.4532 -15.2967 -15.3801 PRESSURE: 57480 -117.218 -123.042 15.9294 -71.6708 -317.271 9.78876 49.574 -20.7971 -174.687 GPRESSURE: 57480 -103.899 -138.655 2.45071 -54.2769 -236.206 -43.1927 57.0083 -10.9714 -155.562 PRESSAVG: 57480 208.558 -54.2638 10.7645 8.65625 -162.435 20.2935 24.7861 -9.95746 -44.5382 GPRESSAVG: 57480 204.987 -45.8247 9.17956 0.0192007 -159.097 8.54955 29.5948 -7.74083 -44.2702 TIMING: 57480 CPU: 150.517, 0.00255247/step Wall: 150.517, 0.00255247/step, 8.50823e-05 hours remaining, 201.160156 MB of memory in use. ENERGY: 57480 414.8204 1233.0295 1765.4645 61.1339 -257003.3720 28822.8852 88.5675 0.0000 17643.2875 -206974.1834 152.7393 -224617.4709 -206921.3860 151.6232 -203.0588 -165.2221 535813.5191 0.5283 0.5399 PRESSURE: 57520 22.9561 -0.771096 -78.2492 -69.6637 -38.5148 23.8089 4.13554 -55.1174 -121.444 GPRESSURE: 57520 70.5048 16.1054 -62.4245 -125.308 5.12438 67.686 -42.0083 -35.9141 -105.676 PRESSAVG: 57520 61.1713 -84.578 -18.3145 -89.7233 45.5058 -9.74931 35.0245 -59.0986 -72.1801 GPRESSAVG: 57520 63.8104 -86.3633 -22.7314 -83.3044 45.1393 -2.05851 33.6325 -66.587 -74.3072 TIMING: 57520 CPU: 150.619, 0.00255028/step Wall: 150.619, 0.00255028/step, 5.66729e-05 hours remaining, 201.160156 MB of memory in use. ENERGY: 57520 408.6163 1236.7361 1798.8413 69.0699 -256949.8863 28914.2588 88.3755 0.0000 17488.1415 -206945.8469 151.3962 -224433.9884 -206891.3331 152.1133 -45.6677 -10.0157 535270.5754 11.4990 11.5475 PRESSURE: 57560 66.4279 104.959 -16.6212 -38.4292 -114.276 36.7274 58.8934 -46.0479 -92.5399 GPRESSURE: 57560 117.778 102.824 -6.5192 -32.4943 -85.8983 41.8874 103.869 -112.347 -70.872 PRESSAVG: 57560 96.6232 48.2491 -34.821 -61.3978 -30.248 63.9507 50.5432 -25.9474 -57.6688 GPRESSAVG: 57560 97.192 41.9508 -32.6977 -59.7254 -31.6069 57.3627 51.7945 -31.8277 -56.3459 TIMING: 57560 CPU: 150.721, 0.00255525/step Wall: 150.721, 0.00255525/step, 2.83917e-05 hours remaining, 201.160156 MB of memory in use. ENERGY: 57560 390.3365 1202.9638 1797.9701 60.8098 -256649.4470 28747.1098 87.4441 0.0000 17438.8736 -206923.9393 150.9697 -224362.8129 -206867.8417 151.6146 -46.7959 -12.9975 535629.9356 2.9021 3.0797 PRESSURE: 57600 111.566 -36.3468 -61.1597 -228.274 -15.7969 19.2936 19.7454 -52.131 -289.819 GPRESSURE: 57600 172.486 -65.6727 -61.9095 -245.109 13.1853 33.1669 8.31566 -58.8517 -273.64 PRESSAVG: 57600 1.6682 -38.8642 -51.3088 -202.802 71.8701 -4.25765 29.9398 -73.3024 -85.6464 GPRESSAVG: 57600 1.24275 -36.3825 -55.9644 -213.365 68.6159 1.10474 28.5749 -65.9487 -82.1319 TIMING: 57600 CPU: 150.823, 0.00254207/step Wall: 150.823, 0.00254207/step, 0 hours remaining, 201.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 57600 403.3538 1221.4349 1791.0803 60.7137 -256899.7850 28850.7014 93.6904 0.0000 17528.0776 -206950.7328 151.7419 -224478.8104 -206892.8828 151.6368 -64.6833 -29.3229 535359.0655 -4.0360 -4.0911 TCL: Setting parameter langevintemp to 155 TCL: Setting parameter langevinpistontemp to 155 TCL: Running for 600 steps PRESSURE: 57600 110.675 -35.7459 -63.5668 -227.673 -17.388 19.4369 17.3384 -51.9876 -289.636 GPRESSURE: 57600 172.456 -65.4839 -62.1119 -244.92 13.8804 33.0177 8.1133 -59.0009 -273.307 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 403.3538 1221.4349 1791.0803 60.7137 -256899.7851 28850.7013 93.6904 0.0000 17527.5477 -206951.2629 151.7373 -224478.8107 -206897.8045 151.7373 -65.4496 -28.9903 535359.0655 -65.4496 -28.9903 PRESSURE: 57640 -92.3301 51.875 -175.477 -104.993 -6.43085 74.1674 -142.435 57.8488 15.4142 GPRESSURE: 57640 -41.5706 35.05 -193.467 -73.95 64.6459 14.2792 -83.172 57.4418 -4.93489 PRESSAVG: 57640 130.673 13.8751 -103.694 -168.056 -100.146 39.4742 -48.9206 -16.3426 -104.182 GPRESSAVG: 57640 131.348 19.6833 -96.442 -171.064 -92.1898 42.2858 -52.2345 -18.456 -112.941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57640 CPU: 150.931, 0.0025547/step Wall: 150.931, 0.0025547/step, 0.000397398 hours remaining, 201.160156 MB of memory in use. ENERGY: 57640 384.4494 1260.4030 1784.1805 61.3077 -257141.8336 28960.4482 91.4397 0.0000 17698.3340 -206901.2711 153.2158 -224599.6051 -206844.4164 152.6349 -27.7822 6.0468 535221.5093 -24.5519 -24.5945 PRESSURE: 57680 -11.0239 63.35 25.1122 41.5437 -255.912 3.94925 60.0193 33.0049 -202.29 GPRESSURE: 57680 23.3835 10.9289 22.3621 86.7619 -221.747 -23.0113 34.0971 66.4352 -151.68 PRESSAVG: 57680 34.5091 58.805 26.7064 -26.8638 38.3265 15.0137 50.5887 29.8835 -103.076 GPRESSAVG: 57680 28.4749 56.4829 13.0852 -27.0658 39.1666 9.43264 55.4892 27.734 -97.3493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57680 CPU: 151.032, 0.00254/step Wall: 151.032, 0.00254/step, 0.000366889 hours remaining, 201.160156 MB of memory in use. ENERGY: 57680 392.7032 1243.0527 1786.1101 62.5128 -256717.2511 28643.9087 84.2249 0.0000 17591.6050 -206913.1337 152.2919 -224504.7388 -206857.2591 152.5678 -156.4089 -116.6810 535674.6464 -10.0800 -9.9026 PRESSURE: 57720 -160.246 -7.90359 8.65651 48.2386 58.8106 -61.8503 14.3174 -27.9927 -101.786 GPRESSURE: 57720 -80.2905 78.1775 -3.69732 16.587 49.9862 -35.7173 -17.5754 0.137752 -67.1009 PRESSAVG: 57720 -57.6551 38.1252 17.1726 70.1654 45.2106 -60.2096 43.9936 -31.5754 -86.6257 GPRESSAVG: 57720 -48.7761 38.0286 20.682 75.1492 40.0619 -55.9546 39.939 -29.6455 -90.6307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57720 CPU: 151.134, 0.00254179/step Wall: 151.134, 0.00254179/step, 0.000338905 hours remaining, 201.160156 MB of memory in use. ENERGY: 57720 396.9023 1225.2699 1796.6249 61.1445 -256801.8167 28790.5068 79.0056 0.0000 17550.3750 -206901.9878 151.9349 -224452.3627 -206845.6369 151.9312 -67.7405 -32.4684 535223.3087 -33.0234 -33.1150 PRESSURE: 57760 -112.224 47.8784 -27.9758 118.126 60.7376 -76.0624 -53.13 -42.4502 74.22 GPRESSURE: 57760 -86.0048 133.632 10.9793 107.365 97.6458 -95.2548 -94.7189 -47.0166 123.085 PRESSAVG: 57760 77.7707 4.59928 -48.7302 60.033 46.0594 -113.001 -70.0304 -73.901 -9.82869 GPRESSAVG: 57760 71.74 4.66479 -41.915 60.922 49.8885 -116.842 -74.3106 -69.4715 -7.32068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57760 CPU: 151.236, 0.00254661/step Wall: 151.236, 0.00254661/step, 0.000311252 hours remaining, 201.160156 MB of memory in use. ENERGY: 57760 397.3958 1213.3193 1789.9888 61.5910 -256972.0198 28983.8822 90.8393 0.0000 17559.4676 -206875.5357 152.0137 -224435.0033 -206820.0483 151.9326 7.5779 44.9088 535097.9854 38.0005 38.1026 PRESSURE: 57800 -161.025 -36.7529 -44.0244 23.5428 -223.4 97.4431 -53.4289 93.5333 -6.73271 GPRESSURE: 57800 -118.022 18.6907 -47.587 66.2205 -177.639 81.5605 -58.157 114.629 12.932 PRESSAVG: 57800 -113.476 -16.069 -53.2554 42.3295 -19.8951 72.8589 -62.5185 92.6219 48.2853 GPRESSAVG: 57800 -108.025 -8.21215 -60.6276 40.7957 -22.8813 76.566 -56.265 93.7026 46.0596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57800 CPU: 151.338, 0.0025487/step Wall: 151.338, 0.0025487/step, 0.000283189 hours remaining, 201.160156 MB of memory in use. ENERGY: 57800 391.5332 1221.9336 1784.9161 63.6799 -256849.2613 28711.8013 90.1291 0.0000 17705.1778 -206880.0905 153.2751 -224585.2682 -206822.3949 152.3672 -130.3858 -94.2431 535330.9664 -28.3618 -28.2823 PRESSURE: 57840 -104.04 34.0283 -13.3887 53.1072 -95.5376 7.20666 -19.0172 -35.2977 -187.987 GPRESSURE: 57840 -127.845 65.984 26.0908 -0.395674 -48.9586 -49.1276 -25.5427 19.5017 -109.664 PRESSAVG: 57840 48.9697 -34.5308 -4.6278 5.26149 20.795 40.4183 -17.2147 11.1665 -31.4355 GPRESSAVG: 57840 45.1198 -45.2795 8.11016 8.66843 18.5293 41.7059 -19.8991 6.4549 -25.7015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57840 CPU: 151.44, 0.00255864/step Wall: 151.44, 0.00255864/step, 0.000255864 hours remaining, 201.160156 MB of memory in use. ENERGY: 57840 386.8584 1214.2737 1796.9630 67.2651 -256761.9179 28672.8462 88.6235 0.0000 17636.7875 -206898.3005 152.6830 -224535.0880 -206843.1324 152.1975 -129.1882 -95.4894 535325.7170 12.7764 12.6492 PRESSURE: 57880 74.134 -107.796 38.5167 -72.8509 -56.0876 4.23445 52.7011 -58.723 -146.073 GPRESSURE: 57880 131.624 -128.111 -101.77 4.22612 -56.9511 7.83676 119.345 -68.1831 -105.924 PRESSAVG: 57880 70.5426 -44.9554 -56.2621 -19.0518 -84.5626 44.6798 -47.2051 -8.88363 50.0569 GPRESSAVG: 57880 71.0809 -47.4398 -71.7802 -11.2811 -83.2323 38.6498 -42.4254 -7.84113 48.1325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57880 CPU: 151.542, 0.00254909/step Wall: 151.542, 0.00254909/step, 0.000226586 hours remaining, 201.171875 MB of memory in use. ENERGY: 57880 389.5571 1214.1504 1809.7880 55.1653 -256886.7265 28846.5487 88.0886 0.0000 17650.3766 -206833.0519 152.8007 -224483.4286 -206779.1393 152.0544 -42.6756 -10.4169 535235.8937 12.0123 11.9937 PRESSURE: 57920 150.051 -144.814 -39.3106 -91.7729 -83.581 0.257242 3.1292 -51.5466 80.5741 GPRESSURE: 57920 193.246 -147.605 7.30088 -126.229 -56.9972 9.92748 21.9459 -10.4584 114.746 PRESSAVG: 57920 71.4108 -88.3444 7.76466 -45.8633 9.04978 30.1252 29.8423 -28.7157 -71.0276 GPRESSAVG: 57920 70.8227 -83.0264 13.128 -48.2417 8.5723 38.8763 21.2901 -31.4308 -71.1928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57920 CPU: 151.644, 0.00254957/step Wall: 151.644, 0.00254957/step, 0.0001983 hours remaining, 201.171875 MB of memory in use. ENERGY: 57920 396.3644 1228.4629 1800.3366 60.9969 -256936.1610 28895.2246 85.3017 0.0000 17703.4210 -206766.0528 153.2599 -224469.4738 -206711.3934 152.8575 49.0146 83.6651 535470.8820 3.1443 2.7340 PRESSURE: 57960 81.5076 -43.0492 -19.1185 11.195 -87.4322 44.0481 48.3176 8.4806 134.405 GPRESSURE: 57960 122.884 -85.3586 -38.9747 -14.9957 -27.4219 43.1385 49.6099 84.6886 138.429 PRESSAVG: 57960 142.87 -170.646 39.7312 -105.835 -160.984 33.7383 100.414 -11.6509 22.8518 GPRESSAVG: 57960 141.173 -173.258 44.7703 -113.279 -156.187 31.4731 100.83 -12.6542 19.6301 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57960 CPU: 151.746, 0.00254698/step Wall: 151.746, 0.00254698/step, 0.000169799 hours remaining, 201.171875 MB of memory in use. ENERGY: 57960 377.7330 1243.7923 1788.9237 61.3348 -256720.5547 28795.7888 84.5429 0.0000 17615.8201 -206752.6191 152.5015 -224368.4392 -206699.8816 152.6554 42.8267 77.9637 535884.4046 1.5795 1.5388 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES PRESSURE: 58000 158.535 -24.8436 78.0646 -4.29933 -125.762 -4.1464 31.4232 -54.8491 -105.943 GPRESSURE: 58000 166.116 -4.25458 43.4388 15.9246 -109.902 -15.1362 64.382 -30.8628 -17.5781 PRESSAVG: 58000 12.9123 -50.7604 -14.1119 -17.7037 -69.8864 -90.9394 -4.38652 -137.909 35.6532 GPRESSAVG: 58000 15.7367 -57.9097 -9.53012 -17.7383 -73.371 -93.6251 -9.32272 -131.546 35.1195 TIMING: 58000 CPU: 151.917, 0.00426528/step Wall: 151.917, 0.00426528/step, 0.00023696 hours remaining, 201.171875 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: 58000 369.3136 1222.2974 1779.9487 58.3722 -256636.8231 28765.6087 83.7129 0.0000 17651.2855 -206706.2840 152.8085 -224357.5696 -206651.8009 152.3746 -24.3904 12.8788 535597.1828 -7.1070 -7.5049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58040 161.619 26.2493 90.6272 32.4413 163.639 -1.53967 28.3499 0.855462 24.7918 GPRESSURE: 58040 171.054 47.9014 52.8524 37.0865 260.971 11.4738 78.1346 -2.86731 27.1426 PRESSAVG: 58040 87.8437 -57.2777 20.0635 -45.2629 -53.4938 44.66 -42.074 24.4612 -15.8223 GPRESSAVG: 58040 86.1239 -46.2506 13.848 -45.9537 -54.8144 42.4738 -31.8272 20.2482 -13.2219 TIMING: 58040 CPU: 152.025, 0.00270792/step Wall: 152.025, 0.00270792/step, 0.000120352 hours remaining, 201.171875 MB of memory in use. ENERGY: 58040 403.2136 1225.8897 1783.8236 63.7823 -256864.2659 29094.1425 83.6730 0.0000 17517.1450 -206692.5963 151.6473 -224209.7413 -206637.6003 152.8905 116.6833 153.0559 535751.5631 6.1758 6.0292 PRESSURE: 58080 -6.05229 22.2183 -47.6067 17.5329 62.0668 -21.8018 -39.8616 6.08491 -29.0909 GPRESSURE: 58080 26.3465 19.0142 -70.8831 26.0843 91.3372 -5.78803 -52.2592 23.3839 21.9173 PRESSAVG: 58080 18.7343 -13.7418 23.4168 -13.7814 -54.227 -65.703 -4.87426 -52.6381 34.0275 GPRESSAVG: 58080 17.1317 -18.9352 27.5557 -5.17522 -54.7119 -68.7296 -8.65812 -49.8565 36.7807 TIMING: 58080 CPU: 152.127, 0.00254099/step Wall: 152.127, 0.00254099/step, 8.46997e-05 hours remaining, 201.171875 MB of memory in use. ENERGY: 58080 381.9812 1214.9249 1777.6918 62.2885 -256903.0731 28994.7206 82.0820 0.0000 17649.2540 -206740.1300 152.7909 -224389.3841 -206681.0085 152.5858 8.9745 46.5337 535857.4390 -0.4884 -0.2665 PRESSURE: 58120 -61.7758 -6.0315 91.7766 -82.4939 -108.329 17.797 140.387 46.6347 -323.052 GPRESSURE: 58120 -31.2799 -56.2459 89.0371 -54.7088 -85.7898 61.8309 108.926 75.4735 -267.192 PRESSAVG: 58120 -6.88996 -74.4552 -34.6591 -104.052 21.8138 37.8383 2.67266 63.0341 12.0971 GPRESSAVG: 58120 -6.80383 -69.4393 -36.124 -104.331 24.9924 36.4364 2.54 68.2359 9.5196 TIMING: 58120 CPU: 152.228, 0.00254641/step Wall: 152.228, 0.00254641/step, 5.6587e-05 hours remaining, 201.171875 MB of memory in use. ENERGY: 58120 390.8318 1219.2365 1805.0954 64.9254 -256568.9612 28689.1617 91.4380 0.0000 17530.7737 -206777.4987 151.7653 -224308.2723 -206725.0482 152.5296 -164.3856 -128.0873 536166.4753 9.0070 9.2361 PRESSURE: 58160 130.474 -8.33492 -65.4383 -57.1037 -128.233 -54.3007 17.8586 -56.4295 18.9111 GPRESSURE: 58160 188.621 4.46041 -88.0986 -71.482 -107.902 -4.03959 39.1825 -132.56 55.1107 PRESSAVG: 58160 66.9627 -38.8093 -33.3405 -112.067 31.1878 15.3328 31.1375 29.308 -67.423 GPRESSAVG: 58160 64.8195 -43.9422 -32.0438 -118.955 29.8313 17.4926 28.192 22.1479 -65.0642 TIMING: 58160 CPU: 152.33, 0.00253445/step Wall: 152.33, 0.00253445/step, 2.81605e-05 hours remaining, 201.171875 MB of memory in use. ENERGY: 58160 404.7495 1217.3622 1785.2394 58.5954 -256804.8042 28889.7885 87.3969 0.0000 17545.4436 -206816.2286 151.8923 -224361.6722 -206764.8057 152.1697 7.0507 45.2767 535933.2540 10.2425 9.8622 PRESSURE: 58200 102.156 -64.0503 -97.6375 -6.2593 -82.0149 -62.1297 0.457098 -12.4436 2.02441 GPRESSURE: 58200 125.883 4.33544 -76.8618 -27.4123 -45.2011 -48.5964 -32.6796 -31.3327 38.0526 PRESSAVG: 58200 97.5821 -75.9746 -41.5528 -65.0913 -8.13495 -66.7332 48.6524 -45.0261 -30.4896 GPRESSAVG: 58200 95.8727 -76.7878 -45.6968 -60.6699 -5.72939 -64.8174 53.1271 -47.2585 -31.9301 TIMING: 58200 CPU: 152.432, 0.00254264/step Wall: 152.432, 0.00254264/step, 0 hours remaining, 201.171875 MB of memory in use. ENERGY: 58200 387.5968 1210.3377 1805.0723 58.8037 -256892.3385 28919.8016 83.1209 0.0000 17643.3083 -206784.2971 152.7395 -224427.6054 -206733.6698 152.6757 7.3885 39.5782 535617.5711 19.6525 19.4044 TCL: Setting parameter langevintemp to 156 TCL: Setting parameter langevinpistontemp to 156 TCL: Running for 600 steps PRESSURE: 58200 104.486 -63.577 -96.8279 -5.7858 -83.6513 -62.3551 1.26667 -12.6684 2.37517 GPRESSURE: 58200 125.408 4.25663 -76.8096 -27.4909 -44.8781 -48.6473 -32.6273 -31.383 37.2252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 58200 387.5968 1210.3377 1805.0723 58.8037 -256892.3381 28919.8017 83.1209 0.0000 17642.7729 -206784.8320 152.7348 -224427.6049 -206731.0484 152.7348 7.7366 39.2517 535617.5711 7.7366 39.2517 PRESSURE: 58240 -33.0662 17.0318 -91.7184 52.6733 -220.152 -34.2753 -118.692 23.5582 -232.198 GPRESSURE: 58240 -27.957 2.99347 -169.053 29.6041 -187.146 4.10422 -64.1486 30.5255 -168.685 PRESSAVG: 58240 105.56 -74.3961 -97.3869 -22.9552 -45.4138 19.6886 -58.6957 79.9746 -117.822 GPRESSAVG: 58240 109.452 -71.2937 -99.511 -25.3004 -48.3912 20.9437 -54.8833 82.2943 -118.829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58240 CPU: 152.539, 0.00255498/step Wall: 152.539, 0.00255498/step, 0.000397442 hours remaining, 201.171875 MB of memory in use. ENERGY: 58240 413.1766 1215.8961 1785.9426 62.3555 -256693.9741 28738.4386 81.7377 0.0000 17602.2212 -206794.2058 152.3838 -224396.4270 -206739.6857 152.6012 -161.8053 -127.9296 535736.2027 -19.2256 -19.2560 PRESSURE: 58280 79.8169 -28.9299 -29.2584 -38.135 36.5549 -21.5843 -131.873 -2.11289 -199.972 GPRESSURE: 58280 109.288 -108.695 -80.1165 11.7704 81.7349 -47.1339 -63.7766 63.678 -164.314 PRESSAVG: 58280 134.282 -7.21903 -102.015 -4.49788 -61.5893 1.7363 -172.771 39.798 -45.4209 GPRESSAVG: 58280 132.204 -11.0275 -99.9328 -2.78917 -62.8624 -1.88974 -176.29 41.0024 -41.4092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58280 CPU: 152.641, 0.00253556/step Wall: 152.641, 0.00253556/step, 0.000366247 hours remaining, 201.171875 MB of memory in use. ENERGY: 58280 400.4080 1204.4593 1783.1992 63.6725 -256867.7265 28905.3537 83.2101 0.0000 17623.4043 -206804.0195 152.5672 -224427.4238 -206748.5322 152.5864 -27.8668 8.9028 535702.0471 9.0907 9.3109 PRESSURE: 58320 17.5199 -46.8475 97.7448 -88.1245 -191.769 -53.9331 -29.065 -84.6058 -71.4127 GPRESSURE: 58320 33.9874 7.86452 113.527 -55.258 -167.869 -56.6173 -49.8898 -52.1498 -1.89068 PRESSAVG: 58320 95.9513 -1.15652 12.5155 -13.9425 48.7026 8.05463 -119.997 0.892405 -102.625 GPRESSAVG: 58320 97.3151 13.0163 16.312 -27.6868 46.3199 13.7056 -122.817 -1.62429 -101.638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58320 CPU: 152.742, 0.00253278/step Wall: 152.742, 0.00253278/step, 0.000337704 hours remaining, 201.171875 MB of memory in use. ENERGY: 58320 394.2052 1221.4622 1810.2928 63.2821 -256702.1912 28679.4288 87.1189 0.0000 17677.5752 -206768.8260 153.0361 -224446.4013 -206713.2940 152.8488 -81.8872 -45.2573 535701.6476 14.0098 13.9989 PRESSURE: 58360 -17.5961 9.11646 39.1518 -52.5976 -153.372 39.0097 -70.7282 -9.7128 -102.868 GPRESSURE: 58360 41.0241 72.7832 53.2494 -95.5507 -124.784 53.31 -100.887 12.8001 -83.9739 PRESSAVG: 58360 74.7771 57.8954 94.6944 -9.93059 -64.6947 -0.424328 -15.8699 -40.7864 9.12644 GPRESSAVG: 58360 74.1033 47.4499 88.5422 -1.02592 -61.0795 4.07935 -19.1147 -42.906 7.56047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58360 CPU: 152.844, 0.00254065/step Wall: 152.844, 0.00254065/step, 0.000310524 hours remaining, 201.171875 MB of memory in use. ENERGY: 58360 397.4492 1229.2283 1793.6159 63.1753 -256539.6471 28621.9697 82.7301 0.0000 17628.6538 -206722.8249 152.6126 -224351.4787 -206671.4527 152.5434 -91.2789 -55.9114 535716.3961 6.4029 6.8614 PRESSURE: 58400 -18.7739 -69.5799 -42.4921 -59.24 -101.428 15.766 -118.696 -47.3474 -38.4232 GPRESSURE: 58400 45.2155 -102.548 -16.9957 28.1257 -70.9666 44.4929 -87.974 -11.8613 -25.0041 PRESSAVG: 58400 93.0541 -21.7625 -67.1488 -47.1884 -87.6565 19.7942 -164.065 -38.3719 15.8199 GPRESSAVG: 58400 91.3593 -22.1127 -67.8566 -45.9852 -84.5837 14.3106 -156.243 -37.1809 14.0311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58400 CPU: 152.946, 0.00255674/step Wall: 152.946, 0.00255674/step, 0.000284082 hours remaining, 201.171875 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: 58400 403.8081 1220.3039 1801.2107 60.5801 -256673.1300 28761.1231 78.7301 0.0000 17613.6507 -206733.7235 152.4827 -224347.3742 -206678.3419 152.5674 -52.8750 -16.9184 535531.6505 7.0725 6.9355 PRESSURE: 58440 -209.939 48.1896 -117.259 108.32 -191.976 -185.536 -126.194 -235.157 -301.813 GPRESSURE: 58440 -153.774 0.928132 -126.344 159.06 -194.214 -181.371 -115.513 -210.305 -237.608 PRESSAVG: 58440 -2.48599 0.76362 7.70468 45.487 77.243 -20.1958 -32.9807 -82.0231 -44.5124 GPRESSAVG: 58440 2.29916 -0.242711 11.4779 52.2666 76.4026 -24.5365 -41.1083 -79.0861 -47.055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58440 CPU: 153.048, 0.00254647/step Wall: 153.048, 0.00254647/step, 0.000254647 hours remaining, 201.171875 MB of memory in use. ENERGY: 58440 420.7214 1184.6807 1784.7492 61.2928 -256630.8496 28688.3813 78.9306 0.0000 17695.2574 -206716.8363 153.1892 -224412.0937 -206665.3090 152.6204 -234.5757 -195.1988 535936.1325 10.0816 10.5489 PRESSURE: 58480 99.7057 -67.0999 -27.8981 -24.967 12.7303 50.3907 75.8039 2.75469 143.447 GPRESSURE: 58480 83.8618 -104.152 -55.1637 -2.56634 79.9809 85.0793 122.818 77.4131 192.309 PRESSAVG: 58480 -8.01207 -13.2876 -88.7995 36.1193 -40.1589 5.7856 -52.492 -37.6967 62.8276 GPRESSAVG: 58480 -7.84019 -18.5273 -95.5181 31.7854 -43.5887 -0.959572 -50.1688 -29.2548 64.2627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58480 CPU: 153.15, 0.00254569/step Wall: 153.15, 0.00254568/step, 0.000226283 hours remaining, 201.171875 MB of memory in use. ENERGY: 58480 403.1226 1196.2236 1793.0394 63.5509 -256948.5558 29064.1339 78.8644 0.0000 17591.6625 -206757.9583 152.2924 -224349.6208 -206704.3711 152.7725 85.2942 118.7172 535524.2338 4.8855 4.2779 PRESSURE: 58520 -1.3465 -74.6184 -106.601 -69.9656 -169.962 -64.1656 46.9009 -85.4026 -175.695 GPRESSURE: 58520 48.6086 -90.8728 -67.8099 -30.3593 -184.214 -59.1304 64.3924 -37.013 -105.742 PRESSAVG: 58520 -19.5776 -48.1593 -25.3804 -25.9644 16.5294 -59.2237 120.127 -98.4939 -72.2805 GPRESSAVG: 58520 -21.7601 -43.9524 -15.384 -20.9429 19.6325 -50.1747 119.667 -103.435 -72.1924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58520 CPU: 153.252, 0.00255256/step Wall: 153.252, 0.00255256/step, 0.000198532 hours remaining, 201.230469 MB of memory in use. ENERGY: 58520 416.0438 1224.1631 1792.7416 60.8019 -256650.0833 28716.7159 89.4203 0.0000 17605.8995 -206744.2973 152.4156 -224350.1968 -206687.6896 152.7991 -115.6676 -80.4492 535871.9672 -25.1095 -24.7733 PRESSURE: 58560 22.1888 -58.9704 -61.1517 -87.0959 -268.869 10.9675 84.2666 20.0696 -92.9652 GPRESSURE: 58560 54.9825 -79.4205 12.3455 -119.892 -213.42 15.5132 66.4204 -11.3791 -86.6844 PRESSAVG: 58560 37.4313 -18.7051 -85.0203 -33.2553 12.6378 43.7925 56.4694 43.3264 -21.2296 GPRESSAVG: 58560 40.1993 -23.5522 -93.5244 -40.4376 15.4778 38.0252 60.9933 43.7766 -26.6748 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58560 CPU: 153.354, 0.00256232/step Wall: 153.354, 0.00256232/step, 0.000170821 hours remaining, 201.230469 MB of memory in use. ENERGY: 58560 389.2181 1220.2661 1790.5362 58.0427 -256736.3822 28725.5459 85.7777 0.0000 17735.9338 -206731.0617 153.5413 -224466.9954 -206675.6710 153.2439 -113.2150 -81.7072 535729.6538 9.6132 9.6674 PRESSURE: 58600 3.71997 144.073 -85.356 134.204 71.4815 26.697 78.3039 84.9493 -131.586 GPRESSURE: 58600 57.5002 200.131 -101.936 81.6707 53.6516 5.27813 130.528 66.186 -74.0482 PRESSAVG: 58600 131.683 -45.4525 -72.3421 -66.6657 -180.032 3.80919 87.8817 37.3416 -57.3768 GPRESSAVG: 58600 128.808 -39.3854 -69.5787 -64.867 -181.105 8.91781 90.4472 29.0864 -53.8307 TIMING: 58600 CPU: 153.457, 0.00255617/step Wall: 153.457, 0.00255617/step, 0.00014201 hours remaining, 201.230469 MB of memory in use. ENERGY: 58600 387.2557 1230.2292 1790.5620 58.5366 -256713.6252 28843.7989 80.9324 0.0000 17589.4908 -206732.8196 152.2736 -224322.3104 -206676.9487 152.9615 -18.7948 12.3679 535442.1842 -35.2418 -35.3758 PRESSURE: 58640 193.912 77.1232 -45.9481 47.8699 -80.2157 6.58193 104.29 10.8529 -67.2859 GPRESSURE: 58640 256.051 49.4474 -39.4394 29.0126 -43.0699 -31.6456 35.0955 1.75186 -59.4069 PRESSAVG: 58640 49.8947 57.377 -21.4804 42.0436 -30.6034 -56.361 135.517 -18.0673 -3.65302 GPRESSAVG: 58640 50.6905 55.8895 -14.9649 40.6036 -35.0075 -57.494 130.633 -17.5386 1.28507 TIMING: 58640 CPU: 153.559, 0.00256117/step Wall: 153.559, 0.00256117/step, 0.00011383 hours remaining, 201.242188 MB of memory in use. ENERGY: 58640 397.4790 1222.4066 1796.8722 61.9374 -256932.1165 28985.0268 83.2918 0.0000 17637.5437 -206747.5590 152.6896 -224385.1027 -206690.2413 152.5753 15.4700 51.1913 535121.3085 5.2128 5.6560 PRESSURE: 58680 -86.1063 -48.6143 8.92535 -105.739 -77.4215 68.6498 95.1204 19.3151 -48.5785 GPRESSURE: 58680 -73.0999 -26.5359 -46.4876 -78.7973 -18.3223 90.4023 37.1047 19.0413 -16 PRESSAVG: 58680 90.2704 -12.1953 -131.924 -55.8437 -56.2598 8.36177 -7.80963 -8.33441 -51.3482 GPRESSAVG: 58680 89.2592 -7.36548 -135.547 -56.0131 -49.4324 14.9201 -15.0012 -13.8781 -55.8581 TIMING: 58680 CPU: 153.661, 0.00255692/step Wall: 153.661, 0.00255692/step, 8.52307e-05 hours remaining, 201.242188 MB of memory in use. ENERGY: 58680 387.4224 1228.7721 1788.8539 64.2122 -256556.6013 28703.1794 77.9774 0.0000 17658.9615 -206647.2224 152.8750 -224306.1838 -206592.9904 152.8957 -70.7021 -35.8074 535219.2954 -5.7792 -5.3438 PRESSURE: 58720 53.966 123.871 -114.831 59.2286 -254.964 19.9941 -90.9212 -66.083 -126.432 GPRESSURE: 58720 82.8944 149.329 -144.427 -2.43826 -223.518 -32.8127 -50.1373 -70.7812 -86.8564 PRESSAVG: 58720 71.0623 7.26093 12.2436 -66.2405 -45.6258 49.6651 53.9922 -30.2941 26.6213 GPRESSAVG: 58720 73.258 0.960378 11.9894 -69.1795 -49.3694 46.3635 59.4401 -24.267 27.8337 TIMING: 58720 CPU: 153.763, 0.00255121/step Wall: 153.763, 0.00255121/step, 5.66937e-05 hours remaining, 201.242188 MB of memory in use. ENERGY: 58720 402.8346 1246.5410 1781.8163 61.2252 -256528.0975 28659.8912 83.6997 0.0000 17659.5934 -206632.4962 152.8805 -224292.0895 -206580.1633 152.8173 -109.1432 -75.8267 535525.5018 17.3526 17.2408 PRESSURE: 58760 68.8406 44.3605 -0.950249 0.506475 30.4302 -21.2959 31.7799 -50.5467 -25.0724 GPRESSURE: 58760 133.619 -13.4176 -17.1704 74.8383 40.0006 -46.8327 31.9267 -17.5019 3.11242 PRESSAVG: 58760 57.6263 91.7865 -62.3516 48.1283 -41.7543 -60.1053 -25.0513 -125.043 -14.6277 GPRESSAVG: 58760 55.2679 101.429 -69.2099 45.2829 -42.1329 -64.7205 -23.6541 -124.028 -12.4599 TIMING: 58760 CPU: 153.865, 0.0025508/step Wall: 153.865, 0.0025508/step, 2.83422e-05 hours remaining, 201.242188 MB of memory in use. ENERGY: 58760 378.4069 1239.8761 1796.5490 67.5341 -256917.4696 28943.0283 83.3329 0.0000 17780.2383 -206628.5039 153.9249 -224408.7422 -206577.1788 153.9067 24.7328 58.9106 534981.8284 0.4148 0.2250 PRESSURE: 58800 -32.2284 -1.36379 24.7102 -38.6891 -153.115 75.5728 36.5909 80.4495 -142.751 GPRESSURE: 58800 1.2019 -18.4059 20.4161 -91.0724 -110.172 6.93192 56.6985 49.8786 -117.893 PRESSAVG: 58800 28.9315 -44.6736 -19.5888 -84.9943 -81.8647 -36.4225 1.4331 -44.2793 -51.3187 GPRESSAVG: 58800 30.7171 -47.9267 -12.3429 -86.9208 -85.127 -31.9314 4.83997 -47.8667 -50.783 TIMING: 58800 CPU: 153.967, 0.00253856/step Wall: 153.967, 0.00253856/step, 0 hours remaining, 201.242188 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: 58800 409.3387 1240.8379 1793.0364 66.1151 -256493.0203 28675.5275 81.0842 0.0000 17642.7029 -206584.3778 152.7342 -224227.0807 -206528.5298 153.6461 -109.3646 -75.6209 535498.5927 -34.7507 -35.0643 TCL: Setting parameter langevintemp to 157 TCL: Setting parameter langevinpistontemp to 157 TCL: Running for 600 steps PRESSURE: 58800 -32.79 -2.48092 23.4712 -39.806 -149.646 78.4721 35.3519 83.3488 -144.933 GPRESSURE: 58800 0.740101 -18.0214 20.8092 -90.6877 -109.933 7.55413 57.0916 50.5009 -116.971 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 409.3387 1240.8379 1793.0364 66.1151 -256493.0208 28675.5276 81.0842 0.0000 17642.1666 -206584.9145 152.7296 -224227.0811 -206532.2191 152.7296 -109.1229 -75.3879 535498.5927 -109.1229 -75.3879 PRESSURE: 58840 -109.494 37.1727 3.73337 55.8972 -219.218 -20.908 -1.83652 28.9613 -276.451 GPRESSURE: 58840 -140.643 49.224 2.29432 85.611 -163.42 1.04574 -13.5926 17.394 -208.54 PRESSAVG: 58840 126.787 -19.522 -32.9489 -26.2915 -74.3319 2.32156 -27.7386 29.6867 -37.7271 GPRESSAVG: 58840 126.736 -24.3905 -29.353 -22.9108 -72.8897 0.883785 -35.1278 27.1124 -38.9795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58840 CPU: 154.075, 0.00254878/step Wall: 154.075, 0.00254878/step, 0.000396477 hours remaining, 201.242188 MB of memory in use. ENERGY: 58840 426.2929 1220.5731 1796.3466 56.0432 -256411.1595 28545.8658 83.0714 0.0000 17696.8122 -206586.1544 153.2027 -224282.9665 -206528.8689 153.3309 -201.7211 -170.8674 535632.2479 4.9095 4.9555 PRESSURE: 58880 71.9158 14.6754 -112.806 3.81324 167.476 -13.423 -113.207 80.4415 -36.1258 GPRESSURE: 58880 119.616 3.87887 -41.6637 27.1152 214.518 -72.2672 -121.104 119.914 -27.7519 PRESSAVG: 58880 73.637 -24.9112 -83.4318 -13.1188 37.2368 -93.4897 -86.2435 -17.6613 -19.5857 GPRESSAVG: 58880 74.1067 -22.0885 -91.2653 -14.2269 43.6384 -92.1939 -81.6356 -15.4447 -26.62 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58880 CPU: 154.177, 0.00255362/step Wall: 154.177, 0.00255362/step, 0.000368856 hours remaining, 201.242188 MB of memory in use. ENERGY: 58880 395.4398 1210.6075 1797.0356 66.8257 -256724.9855 28909.4547 84.7858 0.0000 17726.2870 -206534.5494 153.4578 -224260.8363 -206480.9973 153.4098 67.7553 102.1275 535426.3744 30.4293 30.3750 PRESSURE: 58920 49.4893 8.11873 -36.4881 -70.7664 -164.251 -12.3984 -47.4678 63.9975 -96.2181 GPRESSURE: 58920 64.9809 -23.266 1.478 1.38425 -167.804 -24.0376 -106.574 102.283 -14.7153 PRESSAVG: 58920 116.559 22.9025 -84.2934 -33.6631 -77.5126 -24.8687 -86.0071 59.5208 -36.0299 GPRESSAVG: 58920 117.709 14.3942 -77.0999 -26.0869 -80.9869 -22.7697 -90.4653 63.5302 -32.8492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58920 CPU: 154.279, 0.0025585/step Wall: 154.279, 0.0025585/step, 0.000341134 hours remaining, 201.242188 MB of memory in use. ENERGY: 58920 389.7360 1230.7687 1783.0439 61.2048 -256370.0923 28587.1510 91.7104 0.0000 17734.0827 -206492.3947 153.5253 -224226.4774 -206438.0444 153.6248 -70.3267 -39.1794 535487.0602 1.0056 1.2911 PRESSURE: 58960 -31.3225 -102.921 -34.9035 -160.51 -348.672 27.6129 11.3892 110.61 4.47743 GPRESSURE: 58960 -8.24445 -188.354 37.9641 -73.456 -294.667 75.3122 -52.3279 99.9061 34.4792 PRESSAVG: 58960 40.7502 -9.5067 -62.4438 -81.3829 -81.0097 36.8583 -36.8679 109.331 61.7707 GPRESSAVG: 58960 38.8881 -5.76111 -58.953 -79.4358 -81.5757 31.8578 -34.3764 104.962 64.3863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58960 CPU: 154.382, 0.00256191/step Wall: 154.382, 0.00256191/step, 0.000313122 hours remaining, 201.242188 MB of memory in use. ENERGY: 58960 387.6922 1217.8018 1794.2691 66.4460 -256591.8273 28623.9104 84.2379 0.0000 17898.6085 -206518.8615 154.9496 -224417.4699 -206462.9386 154.1065 -125.1723 -89.4774 535343.8718 7.1704 7.2329 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES PRESSURE: 59000 105.638 56.7097 16.9087 23.8005 -18.2369 -85.0772 44.8431 26.0606 240.404 GPRESSURE: 59000 87.4089 75.0879 57.3208 65.5806 69.1537 -93.0278 -14.5345 57.0982 273.079 PRESSAVG: 59000 121.278 -27.2148 -46.2014 -66.6589 -152.349 -46.9621 -11.834 54.3732 58.7893 GPRESSAVG: 59000 122.371 -24.6749 -56.1415 -74.8676 -154.807 -49.6343 -13.2547 57.2159 60.4008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59000 CPU: 154.537, 0.00387324/step Wall: 154.537, 0.00387324/step, 0.00043036 hours remaining, 201.367188 MB of memory in use. ENERGY: 59000 391.5438 1249.9301 1787.5066 66.5971 -256928.4925 29063.8160 88.9592 0.0000 17767.9011 -206512.2386 153.8181 -224280.1397 -206456.1986 154.0516 109.2682 143.2138 534443.6116 9.2394 9.3218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59040 -89.238 71.3126 -71.2025 64.1671 -167.195 -11.7426 -36.4589 43.1718 -223.33 GPRESSURE: 59040 -45.1188 36.5369 -21.5622 124.683 -145.51 18.8424 -29.6889 64.507 -188.101 PRESSAVG: 59040 86.6595 51.1229 -48.6458 32.26 -129.7 -72.2254 -8.09072 14.7713 21.8002 GPRESSAVG: 59040 87.6586 55.8155 -51.4004 36.407 -127.125 -69.1016 0.207999 23.5021 18.045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59040 CPU: 154.656, 0.00299008/step Wall: 154.656, 0.00299008/step, 0.000299008 hours remaining, 201.367188 MB of memory in use. ENERGY: 59040 403.4361 1221.6657 1790.4835 62.3097 -256373.7246 28541.0831 89.0340 0.0000 17768.9895 -206496.7229 153.8275 -224265.7124 -206439.5306 153.8667 -159.9209 -126.2433 534853.3779 -7.0800 -7.1404 PRESSURE: 59080 30.867 20.0773 9.88171 97.0881 -115.05 -63.5277 -11.178 -68.1662 -182.483 GPRESSURE: 59080 98.6906 81.84 21.7666 40.4429 -107.538 -56.5238 -33.8111 -61.5909 -146.575 PRESSAVG: 59080 89.0367 73.8224 -48.6738 106.822 -37.3499 -19.8395 -52.655 9.0101 -27.3952 GPRESSAVG: 59080 91.604 73.0281 -47.3805 106.644 -40.5001 -26.1824 -55.4483 6.99223 -26.4318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59080 CPU: 154.758, 0.00254617/step Wall: 154.758, 0.00254617/step, 0.000226326 hours remaining, 201.367188 MB of memory in use. ENERGY: 59080 398.9809 1196.9491 1800.0606 70.0350 -256563.5489 28711.0005 81.8621 0.0000 17772.8906 -206531.7702 153.8613 -224304.6608 -206472.8854 153.8723 -88.8886 -51.8073 534686.5876 8.0972 8.2240 PRESSURE: 59120 -42.9623 -32.4696 -90.0344 59.6678 -49.1699 -68.9808 -58.7086 -115.459 -80.2666 GPRESSURE: 59120 0.489851 36.9643 -140.244 72.138 -29.2411 -42.5169 -35.2275 -97.3305 -28.9668 PRESSAVG: 59120 76.8435 -29.3959 -31.8582 56.3214 -61.3255 -74.226 -29.8777 -112.137 38.1999 GPRESSAVG: 59120 72.7671 -27.4548 -26.071 53.1193 -60.1562 -60.0608 -35.24 -118.889 41.2193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59120 CPU: 154.86, 0.00254674/step Wall: 154.86, 0.00254674/step, 0.00019808 hours remaining, 201.367188 MB of memory in use. ENERGY: 59120 403.2124 1214.1769 1783.0465 67.2919 -256586.2199 28751.1171 81.1206 0.0000 17819.9886 -206466.2657 154.2690 -224286.2543 -206409.2279 154.3040 -57.4663 -19.2394 534733.0708 17.9060 17.9434 PRESSURE: 59160 -15.5749 125.462 9.19507 197.595 -106.87 -47.1193 22.6368 -85.9781 -181.516 GPRESSURE: 59160 32.9343 119.76 64.1313 156.559 -78.4382 -106.3 -50.7278 -36.9169 -149.799 PRESSAVG: 59160 52.8825 27.854 -57.6465 115.023 67.7847 71.7132 -24.4636 29.4371 -80.1414 GPRESSAVG: 59160 49.6871 23.4305 -59.4021 125.88 72.7445 71.9436 -23.4242 26.4574 -81.8005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59160 CPU: 154.962, 0.00254487/step Wall: 154.962, 0.00254487/step, 0.000169658 hours remaining, 201.367188 MB of memory in use. ENERGY: 59160 406.3006 1223.3983 1784.2107 66.8217 -256504.8460 28664.4911 87.9752 0.0000 17806.6070 -206465.0414 154.1532 -224271.6484 -206407.6090 153.7816 -101.3201 -65.1009 534921.0880 13.5086 13.5437 PRESSURE: 59200 -23.2096 -125.337 -136.436 -114.26 53.8121 -142.339 -119.457 -176.105 -202.459 GPRESSURE: 59200 21.4913 -146.526 -118.548 -128.643 67.8114 -77.2331 -172.015 -196.784 -150.055 PRESSAVG: 59200 3.67793 19.3808 8.43652 62.2892 22.4952 -91.2141 20.6428 -122.497 -72.3762 GPRESSAVG: 59200 13.2474 15.7193 14.2461 53.9229 11.5146 -94.5977 14.5524 -120.141 -70.9962 TIMING: 59200 CPU: 155.064, 0.00256199/step Wall: 155.064, 0.00256199/step, 0.000142333 hours remaining, 201.367188 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: 59200 396.1577 1210.9199 1790.8052 56.8548 -256499.2607 28657.8076 89.0021 0.0000 17877.8651 -206419.8484 154.7701 -224297.7134 -206365.0195 154.1364 -57.2854 -20.2507 535242.5407 -15.4010 -15.4114 PRESSURE: 59240 235.587 -16.1896 -9.35496 -96.3604 -73.0011 -54.679 -6.10015 -44.8293 -164.091 GPRESSURE: 59240 273.689 -48.484 -46.1756 -76.0899 -50.2108 -60.6827 61.0676 -100.978 -133.302 PRESSAVG: 59240 68.0875 -48.7216 -63.1111 -91.6182 115.577 -53.7365 -58.2373 -63.7806 -141.403 GPRESSAVG: 59240 62.2097 -47.6118 -66.3509 -89.2381 119.751 -49.1601 -49.7414 -66.0013 -140.791 TIMING: 59240 CPU: 155.166, 0.00254902/step Wall: 155.166, 0.00254902/step, 0.00011329 hours remaining, 201.367188 MB of memory in use. ENERGY: 59240 405.3784 1229.1423 1793.3241 60.0493 -256471.5162 28678.1345 89.7089 0.0000 17834.6996 -206381.0791 154.3964 -224215.7786 -206323.3664 153.8101 -0.5017 30.0587 535532.4956 14.0873 13.7232 PRESSURE: 59280 43.526 47.9621 84.9421 -41.1799 -42.0916 62.672 87.2315 55.5313 -137.341 GPRESSURE: 59280 68.2955 26.6092 34.4287 -50.9951 -9.36859 62.4373 108.776 74.5704 -96.2473 PRESSAVG: 59280 220.931 60.0135 -0.605795 -31.7665 -9.54637 -7.52018 1.129 -3.88654 -180.542 GPRESSAVG: 59280 220.683 60.3562 -4.14524 -37.04 -7.67762 -11.4217 4.97625 1.00424 -182.788 TIMING: 59280 CPU: 155.268, 0.00255048/step Wall: 155.268, 0.00255048/step, 8.5016e-05 hours remaining, 201.367188 MB of memory in use. ENERGY: 59280 381.7943 1232.0631 1807.5198 60.2226 -256421.4244 28673.0894 87.6626 0.0000 17827.1604 -206351.9122 154.3311 -224179.0726 -206295.1145 154.5634 -45.3021 -12.4401 535426.4061 10.2807 10.0725 PRESSURE: 59320 150.504 128.787 -36.6974 74.838 -270.117 -80.4271 -87.7985 -72.6481 36.6542 GPRESSURE: 59320 161.123 73.4932 -66.2748 147.54 -201.008 -64.2199 -123.483 -63.3 56.0266 PRESSAVG: 59320 104.705 20.2518 8.94761 -39.026 -101.348 33.5477 -8.35553 36.3567 -37.1084 GPRESSAVG: 59320 107.156 25.2146 6.30749 -39.1232 -102.487 29.6105 -12.3088 36.2413 -38.0005 TIMING: 59320 CPU: 155.37, 0.00254168/step Wall: 155.37, 0.00254168/step, 5.64818e-05 hours remaining, 201.367188 MB of memory in use. ENERGY: 59320 388.9387 1219.2596 1795.1715 65.8634 -256436.0149 28743.6831 84.6387 0.0000 17809.5653 -206328.8947 154.1788 -224138.4600 -206278.7666 154.4024 -27.6528 5.3806 535456.8744 -11.2503 -11.1107 PRESSURE: 59360 -60.137 -14.1982 -75.8448 -100.64 -180.171 65.3745 -121.138 63.0757 -64.8821 GPRESSURE: 59360 -42.8885 -40.2747 -70.1216 -31.5018 -206.703 78.272 -118.127 68.8708 45.5979 PRESSAVG: 59360 17.5833 69.0066 -69.1558 3.99196 -91.0465 21.1797 -129.879 18.6765 37.4115 GPRESSAVG: 59360 11.88 64.208 -68.359 2.42372 -92.2919 18.0734 -126.656 25.2956 44.5624 TIMING: 59360 CPU: 155.472, 0.00255353/step Wall: 155.472, 0.00255353/step, 2.83726e-05 hours remaining, 201.367188 MB of memory in use. ENERGY: 59360 402.5500 1261.9950 1790.6020 62.8494 -256168.4594 28534.5222 79.6828 0.0000 17798.3001 -206237.9579 154.0813 -224036.2580 -206186.3056 154.4216 -101.7300 -67.9980 535615.2455 -12.0172 -11.9498 PRESSURE: 59400 -69.8157 12.5965 -51.7439 -61.69 -156.018 37.6292 -40.1713 54.4168 -31.2243 GPRESSURE: 59400 -16.8828 29.7825 -28.9807 -40.6578 -134.507 98.3233 -27.9585 56.7222 6.05578 PRESSAVG: 59400 79.0276 -38.0297 -108.613 -125.562 -50.5702 9.31849 -120.792 20.151 18.2698 GPRESSAVG: 59400 82.5021 -44.7456 -103.106 -125.399 -49.8898 15.2734 -125.926 17.56 14.6934 TIMING: 59400 CPU: 155.573, 0.00253484/step Wall: 155.573, 0.00253484/step, 0 hours remaining, 201.367188 MB of memory in use. ENERGY: 59400 399.1730 1239.4479 1792.1919 69.2976 -256421.9567 28669.6931 85.3246 0.0000 17895.1413 -206271.6872 154.9196 -224166.8285 -206214.5807 154.7918 -85.6861 -48.4445 535654.1635 15.5757 15.7686 TCL: Setting parameter langevintemp to 158 TCL: Setting parameter langevinpistontemp to 158 TCL: Running for 600 steps PRESSURE: 59400 -67.6413 10.7373 -50.9528 -63.5494 -155.441 36.8662 -39.3803 53.6537 -34.6057 GPRESSURE: 59400 -16.6339 29.6119 -28.8396 -40.8287 -134.358 98.4788 -27.8174 56.8775 6.18887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 59400 399.1730 1239.4479 1792.1919 69.2976 -256421.9571 28669.6930 85.3246 0.0000 17894.6018 -206272.2273 154.9149 -224166.8290 -206217.5207 154.9149 -85.8960 -48.2676 535654.1635 -85.8960 -48.2676 PRESSURE: 59440 30.9358 77.2628 -64.3278 46.4632 -260.536 -74.5119 0.729409 -64.4022 -125.449 GPRESSURE: 59440 26.7268 125.326 -20.4028 55.1612 -208.589 -60.9579 -36.5445 -23.2353 -83.1885 PRESSAVG: 59440 99.8805 44.7906 -31.2201 -1.65805 -136.167 20.2788 4.99203 39.0353 12.8779 GPRESSAVG: 59440 97.3271 54.4858 -32.0483 -4.92159 -135.204 21.5888 6.70925 39.7767 14.5439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59440 CPU: 155.681, 0.0025487/step Wall: 155.681, 0.0025487/step, 0.000396465 hours remaining, 201.367188 MB of memory in use. ENERGY: 59440 408.3022 1213.9810 1792.2693 66.4374 -256495.0926 28744.5102 87.4333 0.0000 17928.4469 -206253.7123 155.2079 -224182.1592 -206196.7864 155.1773 -118.3499 -88.3501 535484.5694 -7.8030 -7.7776 PRESSURE: 59480 -50.8979 -14.8575 -116.727 -56.6273 124.818 77.311 -42.8441 92.734 -65.9324 GPRESSURE: 59480 -3.32042 -35.0568 -109.958 13.2328 153.775 88.7082 3.82422 72.6502 -35.6998 PRESSAVG: 59480 15.8698 38.468 -67.2426 -3.9768 -22.0089 33.6344 -0.088838 46.6786 12.194 GPRESSAVG: 59480 14.0186 35.5757 -64.5606 -0.807887 -18.9207 27.8991 2.54272 46.7512 10.8647 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59480 CPU: 155.784, 0.00255955/step Wall: 155.784, 0.00255955/step, 0.000369712 hours remaining, 201.367188 MB of memory in use. ENERGY: 59480 389.5164 1240.6186 1792.1759 71.8704 -256399.6682 28772.1858 85.4598 0.0000 17800.8171 -206247.0242 154.1030 -224047.8413 -206193.4725 154.9139 2.6627 38.2516 534877.0729 2.0183 1.9875 PRESSURE: 59520 184.888 -34.8363 -36.6118 -45.0495 -125.003 174.114 98.2175 144.302 -118.865 GPRESSURE: 59520 263.339 -35.1156 -30.2997 -16.96 -106.182 115.595 89.2349 195.55 -109.279 PRESSAVG: 59520 104.624 -0.506039 -122.043 -22.5351 -20.3422 106.994 -19.337 102.592 -60.3056 GPRESSAVG: 59520 108.051 -2.05429 -125.746 -16.5946 -24.1424 106.3 -23.7582 100.399 -59.9918 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59520 CPU: 155.886, 0.00255554/step Wall: 155.886, 0.00255554/step, 0.000340739 hours remaining, 201.367188 MB of memory in use. ENERGY: 59520 411.9333 1212.6686 1800.4982 68.6258 -256344.5122 28716.6140 86.1760 0.0000 17866.2927 -206181.7037 154.6699 -224047.9964 -206125.0044 154.6581 -19.6603 15.9591 535275.6419 7.9919 7.9724 PRESSURE: 59560 -52.8419 -26.9585 -94.9259 -54.3425 -95.5358 85.4862 -17.9253 36.166 -57.7695 GPRESSURE: 59560 22.2533 -73.0543 -121.753 -21.6826 -96.8195 138.762 29.214 -2.83804 -29.9447 PRESSAVG: 59560 171.591 -48.365 -32.5582 -65.6717 -106.365 40.7132 83.3328 1.27318 -72.2109 GPRESSAVG: 59560 173.029 -54.2155 -33.1856 -62.5827 -105.063 44.6719 85.6934 -1.26949 -74.6778 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59560 CPU: 155.988, 0.00255183/step Wall: 155.988, 0.00255183/step, 0.00031189 hours remaining, 201.367188 MB of memory in use. ENERGY: 59560 399.8434 1243.9443 1777.7537 65.3013 -256314.3502 28705.9801 86.5968 0.0000 17884.7513 -206150.1793 154.8297 -224034.9306 -206093.3259 154.8986 -68.7157 -34.8370 535623.7896 -2.3283 -2.2370 PRESSURE: 59600 168.222 -71.4209 -56.0617 -81.6593 -40.5281 170.857 -19.2174 121.862 -2.63472 GPRESSURE: 59600 166.622 -82.4105 -47.616 -56.892 11.9648 213.141 -63.9641 108.029 57.1244 PRESSAVG: 59600 137.806 -8.31462 -73.8581 -29.1521 -44.2129 148.379 -9.6712 95.9426 -129.438 GPRESSAVG: 59600 138.313 -0.523547 -67.1741 -39.7849 -42.1624 148.07 -10.6345 99.8155 -131.016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59600 CPU: 156.09, 0.00256229/step Wall: 156.09, 0.00256229/step, 0.000284699 hours remaining, 201.367188 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: 59600 391.3158 1233.1880 1793.3637 58.5756 -256502.7208 28882.7110 82.9763 0.0000 17920.0640 -206140.5264 155.1354 -224060.5904 -206084.3557 155.0205 41.6862 78.5702 534999.7849 -11.9481 -11.6217 PRESSURE: 59640 236.359 -93.5509 78.2531 -86.5994 135.823 102.796 43.8407 62.1894 16.7135 GPRESSURE: 59640 277 -103.84 69.2253 -125.645 201.1 122.605 43.003 45.5461 14.813 PRESSAVG: 59640 23.3282 73.7159 34.2484 69.9503 -30.0592 85.0716 30.774 41.6052 -45.2531 GPRESSAVG: 59640 20.7795 77.3814 23.9397 68.3264 -27.6756 88.0767 36.3656 36.8188 -45.8372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59640 CPU: 156.192, 0.00254544/step Wall: 156.192, 0.00254544/step, 0.000254544 hours remaining, 201.367188 MB of memory in use. ENERGY: 59640 393.3221 1254.4946 1792.3613 62.6686 -256392.3051 28764.1994 82.1197 0.0000 17944.2737 -206098.8658 155.3450 -224043.1395 -206045.5121 155.0563 129.6319 164.3041 534626.3664 -17.3280 -17.5778 PRESSURE: 59680 -166.524 -54.8932 60.942 -16.0265 22.559 -121.755 -80.7685 -156.498 -157.365 GPRESSURE: 59680 -100.354 -20.0301 61.2096 14.9961 29.1224 -150.874 -100.475 -133.079 -122.366 PRESSAVG: 59680 124.39 -79.4839 35.8786 -50.6194 39.5074 44.1825 -43.7973 0.0184177 -46.8161 GPRESSAVG: 59680 126.085 -76.4293 36.0712 -48.5565 39.2673 44.6004 -44.4096 0.157487 -48.5564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59680 CPU: 156.295, 0.00255993/step Wall: 156.295, 0.00255993/step, 0.00022755 hours remaining, 201.367188 MB of memory in use. ENERGY: 59680 397.9798 1233.7314 1791.7919 64.1654 -256123.5634 28542.9553 84.2248 0.0000 17960.0169 -206048.6979 155.4812 -224008.7148 -205995.1214 155.4753 -100.4433 -64.5325 534904.3224 39.0272 38.9321 PRESSURE: 59720 53.6838 -47.886 84.0544 -3.46003 -131.057 54.7028 -113.536 65.4279 -3.8043 GPRESSURE: 59720 107.548 -56.9039 3.16706 53.4356 -103.049 37.0932 -94.619 125.811 26.2125 PRESSAVG: 59720 -8.44467 58.3159 -24.5404 101.31 -29.7624 42.6615 -201.471 38.4948 16.976 GPRESSAVG: 59720 -6.00068 52.6122 -27.6637 110.898 -35.9552 43.1215 -207.486 39.461 21.4978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59720 CPU: 156.397, 0.00254902/step Wall: 156.397, 0.00254902/step, 0.000198257 hours remaining, 201.367188 MB of memory in use. ENERGY: 59720 384.8233 1228.2291 1796.9786 68.6751 -256244.5543 28669.8147 89.4916 0.0000 17916.7661 -206089.7757 155.1068 -224006.5418 -206032.3675 155.6260 -27.0593 10.2371 534771.8109 -7.0770 -6.8194 PRESSURE: 59760 -66.8263 -165.119 -43.1831 -188.061 -203.281 -11.2543 -186.519 -19.498 -120.859 GPRESSURE: 59760 -69.1479 -201.709 -14.2623 -203.54 -140.627 8.63149 -161.652 -18.779 -75.5254 PRESSAVG: 59760 23.0024 -156.561 60.2422 -140.622 -112.377 21.3297 -118.729 27.4724 55.5285 GPRESSAVG: 59760 17.1787 -158.401 59.5569 -147.462 -108.348 18.8765 -117.859 30.0531 57.175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59760 CPU: 156.498, 0.00253995/step Wall: 156.498, 0.00253995/step, 0.00016933 hours remaining, 201.367188 MB of memory in use. ENERGY: 59760 417.4094 1245.1987 1802.0347 69.3265 -256203.7560 28588.4933 94.0377 0.0000 17880.7267 -206106.5290 154.7948 -223987.2558 -206051.1689 155.4462 -130.3224 -95.1003 535507.8594 -11.2819 -11.3316 PRESSURE: 59800 297.258 -70.0651 15.7908 -90.9603 111.584 44.1703 -5.47975 27.6554 218.381 GPRESSURE: 59800 336.12 -132.775 25.8967 -36.7282 155.004 21.345 4.11134 24.8675 249.547 PRESSAVG: 59800 128.566 -31.8427 -38.5071 -57.1746 -4.62938 51.5369 -121.769 38.6387 0.190969 GPRESSAVG: 59800 127.706 -34.4225 -32.565 -52.3225 -5.91138 55.4558 -120.946 33.3038 2.22866 TIMING: 59800 CPU: 156.6, 0.00255563/step Wall: 156.6, 0.00255563/step, 0.00014198 hours remaining, 201.367188 MB of memory in use. ENERGY: 59800 409.9759 1265.6873 1790.5620 68.4315 -256722.9037 29045.2377 87.5823 0.0000 17942.5947 -206112.8323 155.3304 -224055.4270 -206054.0277 155.8109 209.0743 246.8905 534887.7264 41.3757 41.3411 PRESSURE: 59840 -5.95548 -84.3292 -89.9257 -80.7616 -145.991 154.144 -21.7212 146.094 -89.0882 GPRESSURE: 59840 40.021 -136.252 -32.5534 -119.945 -114.097 126.064 -83.8701 212.377 -70.6719 PRESSAVG: 59840 62.3643 -103.872 -55.0532 -105.531 -18.21 76.2669 -15.6267 60.0622 -54.8249 GPRESSAVG: 59840 68.6387 -98.7429 -49.0099 -110.007 -21.1701 60.8114 -22.0662 69.8116 -58.3518 TIMING: 59840 CPU: 156.703, 0.00256127/step Wall: 156.703, 0.00256127/step, 0.000113834 hours remaining, 201.367188 MB of memory in use. ENERGY: 59840 379.1345 1270.6014 1788.2323 61.4698 -256164.7933 28599.8247 88.1202 0.0000 17848.8712 -206128.5393 154.5190 -223977.4105 -206071.8961 155.3659 -80.3450 -48.2492 535427.4220 -3.5568 -3.6277 PRESSURE: 59880 -81.3671 -131.512 -151.022 -205.016 -251.512 -14.0029 -56.5898 19.0098 -130.72 GPRESSURE: 59880 -14.6577 -203.545 -183.176 -162.618 -233.777 0.665216 -51.8637 10.2301 -101.986 PRESSAVG: 59880 149.909 -47.9367 -54.2121 -80.8009 -70.4638 70.2482 21.1844 89.0568 -84.8806 GPRESSAVG: 59880 151.001 -51.6906 -56.3155 -77.4914 -66.6965 79.3909 30.1274 80.6068 -90.102 TIMING: 59880 CPU: 156.805, 0.00256242/step Wall: 156.805, 0.00256242/step, 8.54139e-05 hours remaining, 201.367188 MB of memory in use. ENERGY: 59880 398.9228 1228.8880 1794.3062 64.1904 -256220.0593 28518.4637 84.9292 0.0000 18044.0451 -206086.3139 156.2087 -224130.3590 -206027.4802 155.4764 -154.5332 -116.8072 535290.9546 -1.8117 -1.9326 PRESSURE: 59920 317.049 86.5865 -112.412 44.0932 93.7618 50.8255 -0.866225 65.0464 -66.4383 GPRESSURE: 59920 354.769 99.3962 -87.0718 1.64691 141.752 61.7154 19.4617 11.3023 -44.661 PRESSAVG: 59920 124.796 -85.587 -191.901 -150.987 -57 8.972 -90.1687 33.6754 -71.8975 GPRESSAVG: 59920 121.307 -86.5431 -190.687 -150.77 -54.2658 11.1605 -94.0816 28.8379 -70.6659 TIMING: 59920 CPU: 156.907, 0.00255361/step Wall: 156.907, 0.00255361/step, 5.6747e-05 hours remaining, 201.367188 MB of memory in use. ENERGY: 59920 398.1106 1235.8926 1789.9826 56.4384 -256454.4107 28753.8251 78.4827 0.0000 18046.6359 -206095.0428 156.2311 -224141.6786 -206038.8247 156.0040 114.7907 150.6199 534234.4035 -1.3673 -1.2081 PRESSURE: 59960 -118.192 8.56909 -164.319 16.335 -262.35 -2.8893 -87.9927 -8.7962 -232.159 GPRESSURE: 59960 -39.0939 -12.6744 -50.7425 -17.5547 -222.3 -2.13891 -99.5566 5.03416 -237.352 PRESSAVG: 59960 107.729 5.26254 -75.8616 -12.6671 9.90344 24.9087 27.3524 29.6359 -56.5896 GPRESSAVG: 59960 109.516 9.18243 -75.968 -16.8189 6.37525 25.9265 31.9011 31.6506 -54.5789 TIMING: 59960 CPU: 157.009, 0.00253625/step Wall: 157.009, 0.00253625/step, 2.81805e-05 hours remaining, 201.367188 MB of memory in use. ENERGY: 59960 413.0938 1245.9354 1805.1570 65.2996 -255964.2376 28397.7667 85.2318 0.0000 17854.4109 -206097.3425 154.5670 -223951.7534 -206040.7859 155.6386 -204.2338 -166.2488 535515.3286 20.3475 20.4376 PRESSURE: 60000 129.952 148.008 -3.46745 123.723 236.543 17.3054 52.9635 -18.2606 23.1727 GPRESSURE: 60000 174.329 105.54 92.1939 67.1007 242.852 54.4163 -8.79196 72.6852 72.8174 PRESSAVG: 60000 36.4998 30.8489 -22.7976 33.4233 -7.61452 46.9278 40.7282 22.9752 -87.8338 GPRESSAVG: 60000 35.0865 25.1266 -25.934 31.5258 -9.80666 47.6483 38.1566 31.7292 -83.8497 TIMING: 60000 CPU: 157.113, 0.00259662/step Wall: 157.113, 0.00259662/step, 0 hours remaining, 201.367188 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: 60000 391.6631 1256.4739 1785.8285 66.6906 -256570.2461 28939.2664 90.4020 0.0000 17914.1383 -206125.7834 155.0841 -224039.9217 -206068.5336 155.3715 129.8894 163.3329 534554.3532 -19.6495 -19.5233 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 130.202 147.776 -4.03596 123.491 234.027 16.0097 52.3952 -19.5565 24.9714 GPRESSURE: 60000 173.85 105.681 92.0336 67.2415 243.28 54.1656 -8.95219 72.4343 73.6731 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 391.6631 1256.4739 1785.8285 66.6906 -256570.2461 28939.2664 90.4020 0.0000 17913.5949 -206126.3268 155.0794 -224039.9217 -206072.3044 155.0794 129.7336 163.6011 534554.3532 129.7336 163.6011 PRESSURE: 60040 -40.4718 67.3267 -77.9544 48.3518 -69.9101 -56.4764 -0.0938614 -77.6822 -50.6702 GPRESSURE: 60040 -20.3758 101.762 -30.1987 109.761 1.48525 -93.2738 -24.4384 -48.743 -16.1909 PRESSAVG: 60040 92.23 76.7269 -51.921 46.5687 75.6486 6.25266 19.8224 -23.4291 -127.069 GPRESSAVG: 60040 88.9031 77.3916 -51.1436 52.271 78.7443 6.57191 17.2613 -28.5412 -127.468 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60040 CPU: 157.349, 0.00256042/step Wall: 157.349, 0.00256042/step, 0.000398288 hours remaining, 201.367188 MB of memory in use. ENERGY: 60040 424.3435 1225.9172 1773.8317 61.7713 -256185.0347 28575.1661 86.7053 0.0000 17955.1696 -206082.1300 155.4393 -224037.2996 -206028.9589 155.5396 -53.6840 -11.6938 535234.4614 13.6033 13.3933 PRESSURE: 60080 -26.4139 -40.297 -8.30684 -76.7846 -103.608 17.6881 68.6944 63.9029 -59.0604 GPRESSURE: 60080 -3.11551 51.0687 57.9212 -111.525 -39.4013 -15.9814 35.413 88.8788 -42.0809 PRESSAVG: 60080 10.6781 25.7697 -101.555 3.19859 5.79428 -24.7691 -19.8045 -10.2366 -2.90167 GPRESSAVG: 60080 11.685 34.9183 -93.9977 2.40895 7.07816 -30.9624 -22.6693 -0.335291 -4.04163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60080 CPU: 157.451, 0.00256184/step Wall: 157.451, 0.00256184/step, 0.000370044 hours remaining, 201.367188 MB of memory in use. ENERGY: 60080 406.9046 1223.1296 1793.7723 62.5466 -256052.2743 28523.4148 87.7042 0.0000 17904.2391 -206050.5631 154.9984 -223954.8022 -205998.0663 155.6950 -63.0275 -28.1992 535148.0194 4.5236 4.9072 PRESSURE: 60120 112.286 61.6165 9.7637 33.1491 -116.876 56.4539 70.5479 128.978 59.4803 GPRESSURE: 60120 184.169 72.4934 38.4838 1.52307 -64.6175 21.3335 0.33903 75.8635 42.5188 PRESSAVG: 60120 66.1851 -27.6106 -27.0837 -63.0898 -23.7986 67.7825 37.1332 128.676 55.1203 GPRESSAVG: 60120 66.7259 -32.595 -23.1044 -65.1409 -27.6889 72.4833 39.9415 120.608 57.8596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60120 CPU: 157.553, 0.00254786/step Wall: 157.553, 0.00254786/step, 0.000339714 hours remaining, 201.367188 MB of memory in use. ENERGY: 60120 404.3209 1235.4124 1803.5251 65.8741 -256409.3455 28828.9281 93.5301 0.0000 18009.9590 -205967.7959 155.9136 -223977.7549 -205909.3648 156.0965 18.2969 54.0236 534853.1253 32.5023 32.2989 PRESSURE: 60160 -127.091 -155.234 -59.6792 -103.281 -261.743 -19.3575 -32.8175 52.5841 -305.364 GPRESSURE: 60160 -90.7946 -159.843 -71.7167 -86.7063 -171.724 13.8878 -26.4817 27.5245 -330.009 PRESSAVG: 60160 18.4155 -35.3423 -28.5296 -32.7481 -0.733269 1.40414 16.1663 75.3524 -81.4162 GPRESSAVG: 60160 20.2868 -35.0605 -36.2683 -27.7093 2.44207 -9.31302 12.9051 70.0812 -86.4602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60160 CPU: 157.655, 0.00253778/step Wall: 157.655, 0.00253778/step, 0.000310173 hours remaining, 201.367188 MB of memory in use. ENERGY: 60160 396.3758 1229.6057 1803.8596 68.9507 -255827.5421 28279.8837 84.3954 0.0000 17977.3148 -205987.1563 155.6310 -223964.4711 -205929.6669 156.1886 -231.3994 -197.5093 535526.7048 -21.2447 -21.2438 LDB: ============= START OF LOAD BALANCING ============== 161.315 LDB: ============== END OF LOAD BALANCING =============== 161.315 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.316 PRESSURE: 60200 44.6499 -246.201 -110.873 -148.274 -182.753 -35.7709 -68.1594 -1.65908 -163.402 GPRESSURE: 60200 59.979 -181.293 -122.961 -126.35 -99.6938 -104.252 -90.4638 71.7505 -143.664 PRESSAVG: 60200 80.053 -157.253 -41.805 -80.4074 85.142 9.12676 -11.8877 72.3899 -101.513 GPRESSAVG: 60200 73.5435 -152.857 -48.7587 -81.8344 85.9407 16.4827 -12.1731 78.6008 -95.5634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60200 CPU: 157.758, 0.0025958/step Wall: 157.758, 0.0025958/step, 0.000288422 hours remaining, 200.226562 MB of memory in use. ENERGY: 60200 394.4264 1257.3314 1787.5384 56.7100 -256121.4878 28530.6860 83.1665 0.0000 17997.4314 -206014.1978 155.8051 -224011.6292 -205958.0910 155.9506 -100.5017 -61.1262 534933.9851 21.2273 21.3069 PRESSURE: 60240 39.4539 -19.5896 134.416 96.5795 -23.9864 -7.25579 148.366 -25.6312 86.5976 GPRESSURE: 60240 70.4431 -38.5551 163.22 99.4816 11.253 -77.526 108.709 8.44757 128.188 PRESSAVG: 60240 -14.5431 -129.32 71.4152 -18.1994 -19.6811 32.3222 112.821 30.7835 -60.6092 GPRESSAVG: 60240 -9.05825 -133.393 72.1666 -20.1884 -25.082 30.1488 113.35 30.5348 -61.8273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60240 CPU: 157.861, 0.00256022/step Wall: 157.861, 0.00256022/step, 0.000256022 hours remaining, 200.226562 MB of memory in use. ENERGY: 60240 410.0471 1224.0000 1784.1259 61.8133 -256350.3267 28741.3017 82.9846 0.0000 18088.5881 -205957.4660 156.5943 -224046.0541 -205901.0739 155.9329 34.0217 69.9613 534578.1824 -31.6111 -31.9892 PRESSURE: 60280 116.875 -66.6544 -37.1398 38.13 109.111 -42.3436 -40.1779 -101.274 -14.1224 GPRESSURE: 60280 129.965 -79.6594 -82.3564 100.215 162.325 -6.7833 -38.4061 -40.9576 33.9896 PRESSAVG: 60280 106.227 -88.1051 20.3643 20.3962 -12.8706 -41.9636 21.0235 -83.7113 -101.148 GPRESSAVG: 60280 107.455 -90.646 23.7911 19.3388 -11.2022 -36.1718 22.1673 -80.7607 -103.781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60280 CPU: 157.963, 0.00256046/step Wall: 157.963, 0.00256046/step, 0.000227596 hours remaining, 200.226562 MB of memory in use. ENERGY: 60280 384.0106 1255.9977 1792.5700 59.9547 -256246.1351 28675.0729 86.7219 0.0000 18029.2550 -205962.5523 156.0806 -223991.8072 -205909.1144 156.1944 70.6211 108.7599 534836.3869 -2.5972 -2.5093 LDB: ============= START OF LOAD BALANCING ============== 161.573 LDB: Largest compute 5788 load 0.018601 is 15.7% of average load 0.118395 LDB: Average compute 0.001350 is 1.1% of average load 0.118395 LDB: TIME 161.576 LOAD: AVG 0.118395 MAX 0.167463 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.227 MB LDB: TIME 161.576 LOAD: AVG 0.118395 MAX 0.167463 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.301 MB LDB: TIME 161.576 LOAD: AVG 0.118395 MAX 0.167463 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 161.578 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.583 PRESSURE: 60320 -109.373 -73.5898 -49.7464 -35.0877 -90.482 74.7336 -46.0829 -5.76575 -230.216 GPRESSURE: 60320 -14.7864 -112.099 -27.6607 15.1613 -73.6162 35.4133 -37.7116 22.4258 -233.448 PRESSAVG: 60320 41.9403 -1.40387 -18.7933 82.7718 5.47998 6.78559 -18.1049 -67.3401 20.0755 GPRESSAVG: 60320 39.1426 -0.901967 -21.6196 80.6823 9.98637 9.2471 -10.5522 -69.5339 19.3204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60320 CPU: 158.076, 0.00282899/step Wall: 158.076, 0.00282899/step, 0.000220033 hours remaining, 201.292969 MB of memory in use. ENERGY: 60320 400.0024 1254.1966 1788.0099 57.5322 -256040.4705 28483.9010 85.3026 0.0000 18057.7152 -205913.8106 156.3270 -223971.5258 -205856.3592 156.4604 -143.3573 -107.2835 535768.5298 22.4986 22.8165 PRESSURE: 60360 102.46 -3.88578 -57.5452 -3.16742 242.431 183.555 -25.3381 139.449 -219.113 GPRESSURE: 60360 117.77 40.6336 -11.2649 -17.8687 257.925 153.117 -12.0699 166.145 -149.774 PRESSAVG: 60360 111.761 -54.8896 -15.835 -38.4303 -3.67318 88.9504 8.49702 25.6007 -124.185 GPRESSAVG: 60360 115.787 -54.6699 -15.4353 -34.0068 -7.61197 86.0486 3.40168 22.4177 -124.72 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60360 CPU: 158.179, 0.00255629/step Wall: 158.179, 0.00255628/step, 0.000170419 hours remaining, 201.292969 MB of memory in use. ENERGY: 60360 409.9432 1216.8398 1792.3670 69.4047 -256327.1313 28818.5797 89.7456 0.0000 17976.3329 -205953.9184 155.6225 -223930.2513 -205898.3132 155.9717 41.9262 75.3066 535198.2589 -5.3660 -5.5152 PRESSURE: 60400 208.68 16.4892 45.2474 -59.5731 -36.3124 -107.157 68.8724 -122.824 -84.6579 GPRESSURE: 60400 259.279 70.9211 61.7685 -147.361 1.38155 -133.798 51.5634 -92.7839 -56.9041 PRESSAVG: 60400 92.1608 23.3001 -35.0733 -11.8234 61.9869 118.563 -6.24589 94.0391 -92.2152 GPRESSAVG: 60400 90.8162 25.8315 -38.0679 -14.431 64.0344 113.47 -2.73638 90.1788 -92.7617 TIMING: 60400 CPU: 158.281, 0.00256934/step Wall: 158.281, 0.00256934/step, 0.000142741 hours remaining, 201.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60400 407.2851 1250.5385 1790.9087 64.3971 -256501.9861 28786.7382 88.8869 0.0000 18162.0978 -205951.1337 157.2307 -224113.2315 -205889.3297 155.9336 29.2367 67.9187 534979.5589 20.6442 20.6963 PRESSURE: 60440 -79.5293 173.058 121.024 106.108 -184.416 145.946 108.153 107.143 -253.706 GPRESSURE: 60440 -73.4083 193.952 144.489 52.2469 -140.036 174.029 130.475 39.3493 -191.046 PRESSAVG: 60440 179.453 46.5133 82.3079 -44.8719 -72.0485 77.9285 79.8016 61.1269 -39.3428 GPRESSAVG: 60440 175.061 47.0918 85.1202 -43.7245 -72.6872 79.7556 79.353 61.4002 -33.9756 TIMING: 60440 CPU: 158.384, 0.00255542/step Wall: 158.384, 0.00255542/step, 0.000113574 hours remaining, 201.292969 MB of memory in use. ENERGY: 60440 391.5604 1228.1569 1796.1470 63.9040 -255939.4424 28462.7316 88.9439 0.0000 18016.0914 -205891.9071 155.9667 -223907.9985 -205833.7105 156.2037 -172.5503 -134.8299 535667.9081 22.6871 22.7994 PRESSURE: 60480 173.737 105.499 -169.253 114.612 34.3188 74.2122 -159.642 7.50715 23.6798 GPRESSURE: 60480 237.046 81.8079 -185.135 129.18 75.1727 100.807 -113.717 14.9758 32.7714 PRESSAVG: 60480 119.374 11.5031 1.24495 -16.4286 1.00004 106.092 5.94102 42.4527 -139.113 GPRESSAVG: 60480 117.198 12.5574 -1.02038 -25.2316 2.52454 109.871 6.46206 49.3966 -138.439 TIMING: 60480 CPU: 158.486, 0.00254983/step Wall: 158.486, 0.00254983/step, 8.49944e-05 hours remaining, 201.292969 MB of memory in use. ENERGY: 60480 383.7691 1258.2660 1780.2666 67.6451 -256293.8575 28793.0625 82.5909 0.0000 18041.6655 -205886.5918 156.1881 -223928.2574 -205828.0126 155.8956 77.2451 114.9969 534809.7785 -6.2462 -6.2385 PRESSURE: 60520 -19.8895 -17.4039 71.1674 43.9329 -95.0171 -26.7572 88.322 -88.7102 -37.2101 GPRESSURE: 60520 -1.56964 -14.8497 149.969 57.6727 -105.701 14.9615 59.4575 -126.364 61.2889 PRESSAVG: 60520 69.641 53.3149 -20.8764 89.9432 2.8324 33.0705 -12.2125 -34.7164 -71.4256 GPRESSAVG: 60520 74.0736 46.7914 -15.1416 99.1934 -0.328381 31.3366 -17.226 -41.5154 -74.0975 TIMING: 60520 CPU: 158.588, 0.00256179/step Wall: 158.588, 0.00256179/step, 5.69287e-05 hours remaining, 201.292969 MB of memory in use. ENERGY: 60520 413.0044 1250.1774 1786.9529 69.3542 -256210.0146 28615.6303 82.2984 0.0000 18150.2179 -205842.3792 157.1278 -223992.5971 -205785.2428 156.6512 -50.7056 -15.3271 535072.6124 0.3493 -0.1174 PRESSURE: 60560 93.4686 7.00996 27.3844 58.3908 -127.917 -53.7763 19.5504 -72.8396 241.694 GPRESSURE: 60560 150.23 -73.8353 76.8617 43.7862 -94.5762 -69.6404 -3.43148 -57.5907 249.816 PRESSAVG: 60560 -35.3938 58.0895 -0.465203 109.123 -97.6418 -14.7337 -0.0152687 -55.9991 154.626 GPRESSAVG: 60560 -36.1081 60.3378 -4.94081 105.213 -100.729 -15.3428 2.01494 -56.3088 156.707 TIMING: 60560 CPU: 158.69, 0.00255785/step Wall: 158.69, 0.00255785/step, 2.84205e-05 hours remaining, 201.292969 MB of memory in use. ENERGY: 60560 393.8116 1251.0066 1789.5640 65.0037 -256302.6454 28775.6571 84.5250 0.0000 18049.7945 -205893.2828 156.2585 -223943.0773 -205838.0918 156.7416 69.0821 101.8230 534149.4626 7.1969 6.6236 PRESSURE: 60600 -28.87 -71.8577 8.1048 11.4257 -17.5651 47.5169 53.0816 80.3859 -112.086 GPRESSURE: 60600 34.5222 27.2059 56.3034 -12.0015 24.818 109.01 81.6643 34.5661 -107.195 PRESSAVG: 60600 56.1925 -25.1011 44.9478 48.0156 -82.3668 9.3726 56.1922 18.1879 60.4943 GPRESSAVG: 60600 55.3808 -22.3531 46.1333 47.3331 -76.4964 4.95217 55.8729 21.8611 54.1026 TIMING: 60600 CPU: 158.792, 0.00254832/step Wall: 158.792, 0.00254832/step, 0 hours remaining, 201.292969 MB of memory in use. ENERGY: 60600 417.9052 1266.3277 1794.1382 62.5812 -255982.1056 28539.6016 84.6864 0.0000 17933.8905 -205882.9749 155.2551 -223816.8654 -205822.9135 156.3232 -52.8403 -15.9517 534820.8283 11.4400 10.9957 TCL: Setting parameter langevintemp to 160 TCL: Setting parameter langevinpistontemp to 160 TCL: Running for 600 steps PRESSURE: 60600 -25.4681 -70.4667 4.60263 12.8168 -15.2541 48.314 49.5794 81.1833 -108.777 GPRESSURE: 60600 34.8764 27.1802 56.2469 -12.0272 24.9775 109.197 81.6077 34.7536 -106.75 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 60600 417.9052 1266.3277 1794.1382 62.5812 -255982.1050 28539.6016 84.6864 0.0000 17933.3438 -205883.5210 155.2503 -223816.8648 -205828.4728 155.2503 -49.8331 -15.6321 534820.8283 -49.8331 -15.6321 PRESSURE: 60640 -123.467 -111.153 -72.9532 -0.538472 -175.943 -26.302 -8.20511 21.6897 41.2713 GPRESSURE: 60640 -49.2359 -157.561 -62.4089 -62.4763 -169.238 9.01833 -26.8092 -52.8217 62.3027 PRESSAVG: 60640 61.8233 12.532 -122.336 117.261 -50.7369 -34.5067 -51.532 8.30958 -24.2165 GPRESSAVG: 60640 64.7083 9.47771 -126.61 120.332 -50.9596 -33.8689 -43.1517 5.75331 -25.8642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60640 CPU: 158.901, 0.00256534/step Wall: 158.901, 0.00256534/step, 0.000399053 hours remaining, 201.292969 MB of memory in use. ENERGY: 60640 410.4784 1238.8557 1797.9329 60.0568 -256047.7615 28463.6163 81.7659 0.0000 18155.2613 -205839.7942 157.1715 -223995.0554 -205779.9095 156.6592 -86.0465 -52.0569 534795.6465 -4.3767 -4.0385 PRESSURE: 60680 137.453 -60.769 -50.0157 -1.53467 -26.797 137.268 3.32548 164.099 19.9886 GPRESSURE: 60680 163.537 -47.9912 -49.4078 -72.8015 6.24237 188.083 25.0763 144.608 62.0117 PRESSAVG: 60680 135.595 -133.66 -78.6645 -44.5543 -50.1879 39.9522 -25.315 66.1673 -49.8896 GPRESSAVG: 60680 132.164 -129.947 -66.436 -44.6641 -53.4597 44.1834 -37.7305 61.3903 -43.5644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60680 CPU: 159.004, 0.00257123/step Wall: 159.004, 0.00257124/step, 0.000371401 hours remaining, 201.292969 MB of memory in use. ENERGY: 60680 373.0227 1218.7945 1794.0929 64.8212 -256120.3308 28641.1529 84.5660 0.0000 18114.1678 -205829.7129 156.8157 -223943.8807 -205774.3878 156.7951 43.5481 77.2636 534593.2173 11.8390 11.7133 PRESSURE: 60720 -103.601 86.6533 -71.048 77.3359 -61.7656 12.0585 -31.0434 37.5789 -34.3172 GPRESSURE: 60720 -41.5851 47.4332 -72.0392 66.0876 -30.4394 81.8621 -26.9349 24.767 -22.7754 PRESSAVG: 60720 133.18 28.1515 -32.2747 55.096 -43.6629 63.1173 16.133 98.0413 -60.6061 GPRESSAVG: 60720 131.956 28.8438 -41.6499 51.0188 -41.2739 65.3607 22.0779 103.89 -61.5992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60720 CPU: 159.106, 0.00256598/step Wall: 159.106, 0.00256598/step, 0.000342131 hours remaining, 201.292969 MB of memory in use. ENERGY: 60720 408.3291 1231.1159 1801.6454 66.4661 -255973.9622 28392.2892 86.5315 0.0000 18192.6105 -205794.9745 157.4948 -223987.5850 -205738.9291 156.7700 -66.5613 -31.6000 534748.7441 9.6371 9.6943 PRESSURE: 60760 -174.952 -68.7264 -78.7709 -63.4627 -186.994 3.01694 -73.014 15.131 -309.889 GPRESSURE: 60760 -122.32 -127.139 23.3118 -44.7765 -178.542 -89.2658 -136.845 75.2944 -281.836 PRESSAVG: 60760 141.334 -29.3279 -20.3133 -32.4999 -95.5538 20.446 -3.5338 39.7438 -87.7639 GPRESSAVG: 60760 143.971 -35.4423 -16.4906 -24.0762 -99.7103 19.3582 -5.108 34.217 -87.0035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60760 CPU: 159.209, 0.00256363/step Wall: 159.209, 0.00256363/step, 0.000313333 hours remaining, 201.292969 MB of memory in use. ENERGY: 60760 406.4667 1214.1957 1797.6563 65.3601 -255763.8226 28330.4928 81.9760 0.0000 18094.1921 -205773.4829 156.6428 -223867.6750 -205715.9189 156.7048 -223.9451 -194.2327 535419.6645 -13.9946 -14.2477 PRESSURE: 60800 -73.7366 -7.39846 -41.796 22.0482 -89.3157 99.38 -56.4892 83.5518 -196.42 GPRESSURE: 60800 -0.0587385 -119.567 -109.909 37.6918 -75.7295 92.7176 -40.2189 101.401 -177.907 PRESSAVG: 60800 8.4548 -38.3486 7.85154 -22.2353 8.66012 41.22 0.66256 40.4332 -26.3726 GPRESSAVG: 60800 10.1391 -39.6274 4.93784 -30.5592 9.71773 33.022 2.03593 50.2249 -30.2548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60800 CPU: 159.31, 0.00253895/step Wall: 159.31, 0.00253896/step, 0.000282106 hours remaining, 201.496094 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: 60800 418.1890 1233.7198 1774.7953 68.8495 -255996.4611 28586.5687 84.9605 0.0000 18100.0477 -205729.3306 156.6935 -223829.3783 -205676.8944 156.8955 -119.8241 -84.5650 535247.3076 -3.0859 -3.4660 PRESSURE: 60840 39.0921 44.565 67.6205 43.001 -68.3204 -59.0618 97.6285 -110.07 -45.3191 GPRESSURE: 60840 83.6522 82.4226 38.4373 78.3985 -57.9896 -3.71398 100.612 -135.203 8.69218 PRESSAVG: 60840 179.275 -17.4153 -37.4284 -2.21225 -53.8014 38.3817 -32.0603 -0.870633 -74.1966 GPRESSAVG: 60840 177.605 -10.2914 -39.3099 -3.0479 -53.018 38.6657 -30.3386 -6.07581 -73.9479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60840 CPU: 159.412, 0.00253082/step Wall: 159.412, 0.00253082/step, 0.000253082 hours remaining, 201.496094 MB of memory in use. ENERGY: 60840 384.7964 1227.6511 1800.6914 60.9911 -255819.8269 28538.0260 85.3117 0.0000 18062.8267 -205659.5326 156.3713 -223722.3593 -205605.4075 156.7553 -24.8491 11.4516 535684.4094 17.0924 16.8797 PRESSURE: 60880 -21.0197 79.9687 101.569 18.6747 -80.4363 -44.3181 158.137 -83.9745 -13.545 GPRESSURE: 60880 11.4438 115.312 79.8047 -37.4469 -47.1988 -30.7597 138.017 -98.3788 40.2411 PRESSAVG: 60880 -10.8012 30.2655 32.7085 -6.71706 -15.8021 26.0341 78.7543 -27.397 16.2788 GPRESSAVG: 60880 -10.179 24.8257 33.8737 -1.51707 -19.6708 27.779 76.3678 -29.5197 19.1859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60880 CPU: 159.514, 0.00254673/step Wall: 159.514, 0.00254673/step, 0.000226376 hours remaining, 201.496094 MB of memory in use. ENERGY: 60880 392.7449 1256.3240 1779.4079 61.7702 -255925.5562 28526.0383 84.8564 0.0000 18212.8766 -205611.5381 157.6703 -223824.4147 -205555.2216 157.1798 -38.3336 1.4954 535393.1782 -3.4415 -3.5547 PRESSURE: 60920 63.3276 -4.80419 45.6321 -30.6981 34.338 108.061 116.251 102.411 -167.339 GPRESSURE: 60920 158.444 22.8819 61.0442 -38.2339 38.0242 118.161 116.846 74.0521 -165.019 PRESSAVG: 60920 118.796 57.4207 73.6009 9.04216 -67.1657 -29.1919 133.927 -46.1907 -70.2551 GPRESSAVG: 60920 117.05 60.258 77.2531 10.8308 -60.5614 -21.2937 135.618 -43.2486 -75.0994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60920 CPU: 159.615, 0.00254827/step Wall: 159.615, 0.00254827/step, 0.000198199 hours remaining, 201.496094 MB of memory in use. ENERGY: 60920 386.0494 1244.5068 1801.1002 57.8173 -255927.5862 28564.7867 83.7224 0.0000 18197.0092 -205592.5944 157.5329 -223789.6036 -205533.8197 157.3567 -23.2246 10.4830 535218.1134 -6.2082 -6.2036 PRESSURE: 60960 146.745 -47.7442 -60.1083 -14.3415 173.522 -13.8874 -21.2101 14.7862 86.0258 GPRESSURE: 60960 242.694 -9.57549 -161.561 1.20256 163.631 -60.1163 65.2298 9.25441 99.3317 PRESSAVG: 60960 66.1148 -46.6787 -3.817 -40.919 -53.1724 14.0748 43.3975 26.6667 -49.4936 GPRESSAVG: 60960 68.1884 -44.8632 -4.25365 -38.4117 -55.6855 11.7721 39.6901 29.174 -50.1427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60960 CPU: 159.717, 0.00254346/step Wall: 159.717, 0.00254346/step, 0.000169564 hours remaining, 201.496094 MB of memory in use. ENERGY: 60960 409.0104 1227.6718 1810.1109 65.0028 -256160.4796 28833.9252 86.5751 0.0000 18194.3905 -205533.7930 157.5102 -223728.1835 -205479.4851 157.7987 135.4307 168.5523 534895.0781 -12.1837 -12.5466 PRESSURE: 61000 24.8865 -52.3627 12.3925 -41.8128 -83.8806 -26.6901 73.3864 2.46825 -126.051 GPRESSURE: 61000 102.16 -19.1187 -25.6241 -39.4682 -104.41 15.8735 124.86 -110.838 -72.2384 PRESSAVG: 61000 148.208 0.0440657 -49.6181 24.434 -97.9179 -23.0615 -0.0595668 -1.96082 -55.5781 GPRESSAVG: 61000 145.119 1.87633 -58.6309 20.1921 -99.4824 -27.3481 4.18932 0.528176 -49.9653 TIMING: 61000 CPU: 159.82, 0.00257925/step Wall: 159.82, 0.00257925/step, 0.000143292 hours remaining, 201.496094 MB of memory in use. ENERGY: 61000 396.4513 1265.6355 1777.6150 61.6287 -255838.8276 28528.0444 76.0330 0.0000 18228.2459 -205505.1737 157.8033 -223733.4196 -205447.8797 157.7551 -61.6818 -24.8293 535519.7999 -1.7626 -1.4430 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 -68.032 -11.5161 -7.12539 -23.785 -186.437 -20.8615 102.296 34.5987 -113.735 GPRESSURE: 61040 -19.2962 -34.7028 -10.6227 -36.9434 -166.398 -47.3367 42.8316 19.4401 -79.5743 PRESSAVG: 61040 39.1889 -90.9662 -6.48771 -85.7625 -62.1461 38.365 82.6759 81.4098 21.0151 GPRESSAVG: 61040 39.6033 -94.3558 3.35219 -87.601 -65.6645 39.8426 75.7979 75.7056 24.3737 TIMING: 61040 CPU: 159.941, 0.00302222/step Wall: 159.941, 0.00302222/step, 0.000134321 hours remaining, 201.496094 MB of memory in use. ENERGY: 61040 399.3495 1254.5646 1790.0762 60.6215 -255759.2486 28500.1365 81.6228 0.0000 18155.6323 -205517.2452 157.1747 -223672.8775 -205459.0608 157.5963 -122.7345 -88.4229 535829.8870 -0.6474 -0.5625 PRESSURE: 61080 -162.854 -118.054 -174.708 -88.6818 0.0593763 -84.1122 -58.4607 -70.1706 25.8539 GPRESSURE: 61080 -106.901 -162.671 -103.264 -92.0063 29.0655 -65.0825 -105.342 -43.8294 48.345 PRESSAVG: 61080 -30.6236 8.0211 -66.1489 16.6559 -79.7157 21.2917 46.6752 56.814 102.197 GPRESSAVG: 61080 -29.9198 11.2915 -79.5201 18.5037 -78.4809 18.2501 56.2765 49.4961 101.066 TIMING: 61080 CPU: 160.043, 0.00255231/step Wall: 160.043, 0.0025523/step, 8.50768e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 61080 403.8429 1253.2261 1787.3654 66.5044 -256012.7563 28590.2330 92.3573 0.0000 18302.0480 -205517.1792 158.4422 -223819.2272 -205457.0230 157.5797 -45.6470 -9.8301 535421.6206 -2.7140 -2.4450 PRESSURE: 61120 85.409 -53.4963 -35.2605 1.01548 17.0595 15.5668 76.8604 2.79335 187.493 GPRESSURE: 61120 116.349 42.6493 46.3552 -39.697 72.3897 38.3744 65.1085 20.7134 214.642 PRESSAVG: 61120 30.1081 -119.676 -127.271 -84.5717 -41.9684 19.8142 -3.09895 17.511 -4.97955 GPRESSAVG: 61120 29.2295 -117.293 -119.321 -88.9024 -36.5271 25.9484 -9.11923 26.5572 -10.0011 TIMING: 61120 CPU: 160.145, 0.00254582/step Wall: 160.145, 0.00254582/step, 5.65739e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 61120 416.0002 1218.6662 1806.3347 60.3555 -256300.4063 28945.9499 89.7753 0.0000 18242.2626 -205521.0618 157.9247 -223763.3245 -205465.1436 157.9571 96.6537 134.4603 534838.8058 -5.6133 -5.7662 PRESSURE: 61160 -66.4359 106.311 -71.621 141.353 44.3556 -12.0962 -31.4771 -35.2868 -276.065 GPRESSURE: 61160 -41.7919 73.2378 -37.0145 80.6916 71.7736 39.2393 -39.2524 -50.4138 -220.412 PRESSAVG: 61160 55.2821 -3.62584 -5.1568 45.6108 -51.7053 50.8027 67.2919 26.722 15.3291 GPRESSAVG: 61160 53.7563 -7.57928 -8.78494 51.3675 -50.4762 45.0104 66.777 29.8578 14.6087 TIMING: 61160 CPU: 160.247, 0.00255561/step Wall: 160.247, 0.00255561/step, 2.83956e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 61160 415.9277 1265.1335 1790.1630 59.6694 -255814.8310 28527.3031 86.2257 0.0000 18185.0046 -205485.4041 157.4290 -223670.4087 -205431.8220 157.7416 -99.3818 -63.4766 535346.0052 6.3020 5.9629 PRESSURE: 61200 46.0492 -97.2631 17.3575 -67.6755 -105.835 131.013 3.69538 135.177 -77.6875 GPRESSURE: 61200 80.0604 -61.1953 65.4409 -144.479 -89.2208 196.402 -32.0183 108.306 -30.1673 PRESSAVG: 61200 70.2357 -47.6001 -98.3865 -11.7684 -38.7813 106.802 -88.3603 94.0759 -26.071 GPRESSAVG: 61200 71.8578 -52.1135 -96.8793 -10.744 -42.5107 111.758 -85.2424 82.7174 -24.0278 TIMING: 61200 CPU: 160.35, 0.00255949/step Wall: 160.35, 0.00255949/step, 0 hours remaining, 201.496094 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: 61200 418.7776 1249.2227 1788.7127 60.2869 -255798.5519 28498.2338 83.3159 0.0000 18247.7506 -205452.2517 157.9722 -223700.0023 -205398.2467 158.0549 -45.8245 -13.1092 535055.2660 1.7945 1.7731 TCL: Setting parameter langevintemp to 161 TCL: Setting parameter langevinpistontemp to 161 TCL: Running for 600 steps PRESSURE: 61200 43.2451 -96.0044 16.9277 -66.417 -103.86 130.535 3.26583 134.698 -83.9943 GPRESSURE: 61200 79.9067 -61.1193 65.7948 -144.404 -89.0251 196.517 -31.6642 108.42 -30.1159 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 418.7776 1249.2227 1788.7127 60.2869 -255798.5526 28498.2336 83.3159 0.0000 18247.2109 -205452.7923 157.9675 -223700.0032 -205398.5863 157.9675 -48.2032 -13.0781 535055.2660 -48.2032 -13.0781 PRESSURE: 61240 132.267 -38.6803 8.70628 -26.5661 10.9919 -10.2736 34.8512 3.28264 -42.1367 GPRESSURE: 61240 156.011 -30.1204 100.111 -18.4441 32.0265 -33.2303 -19.3611 54.0757 20.5486 PRESSAVG: 61240 111.12 24.0816 4.48825 49.9802 5.00871 24.5145 15.6061 38.1507 -92.9541 GPRESSAVG: 61240 113.079 28.8965 9.60939 51.156 5.58714 18.9427 4.12203 47.814 -95.5723 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61240 CPU: 160.458, 0.00255189/step Wall: 160.458, 0.00255189/step, 0.00039696 hours remaining, 201.496094 MB of memory in use. ENERGY: 61240 399.7464 1248.3983 1795.6286 61.0810 -255962.6654 28680.3828 88.3543 0.0000 18248.5374 -205440.5367 157.9790 -223689.0740 -205383.5322 157.9139 33.7073 69.5286 534957.4657 7.7249 7.6979 PRESSURE: 61280 83.1429 -8.48262 59.0642 -13.4872 72.5599 -40.1979 90.9252 -18.0623 -267.306 GPRESSURE: 61280 132.24 -59.5848 22.5801 0.81418 84.1833 -31.2541 5.0992 10.6797 -212.061 PRESSAVG: 61280 33.3987 -89.1013 12.3775 -86.0887 46.3278 -38.9463 44.5356 -18.4301 -179.098 GPRESSAVG: 61280 31.5711 -92.5508 5.90199 -87.614 46.8789 -29.5558 53.7244 -26.673 -177.427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61280 CPU: 160.56, 0.00255804/step Wall: 160.56, 0.00255804/step, 0.000369494 hours remaining, 201.496094 MB of memory in use. ENERGY: 61280 412.1395 1242.4287 1795.8923 64.6192 -255832.9342 28536.4870 87.4293 0.0000 18274.3252 -205419.6130 158.2022 -223693.9382 -205359.4306 158.3133 -37.2011 1.4541 535720.6010 -33.1240 -32.9922 PRESSURE: 61320 148.495 -123.909 -23.6969 -125.578 -63.8819 103.283 12.85 118.626 9.42143 GPRESSURE: 61320 220.609 -171.536 -50.4503 -116.516 -21.2243 92.1012 -40.1744 173.621 8.11634 PRESSAVG: 61320 89.6735 -18.6381 42.6788 -19.1077 -9.41677 96.6706 77.3198 115.879 -67.9853 GPRESSAVG: 61320 92.8226 -11.9793 41.7712 -19.5661 -10.0105 94.5231 70.1541 122.481 -70.0181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61320 CPU: 160.662, 0.0025461/step Wall: 160.662, 0.0025461/step, 0.00033948 hours remaining, 201.496094 MB of memory in use. ENERGY: 61320 395.0305 1234.8492 1778.0388 65.6641 -256018.6872 28616.8790 82.8804 0.0000 18441.2317 -205404.1136 159.6472 -223845.3453 -205348.3699 158.5730 31.3449 69.1669 535388.9818 4.0905 4.2646 PRESSURE: 61360 33.153 -21.7609 -4.19612 -47.9474 -110.986 44.9758 38.3543 14.1502 -292.368 GPRESSURE: 61360 46.6078 -63.5796 -6.65136 -48.5099 -67.7738 56.0027 19.6241 61.4641 -249.668 PRESSAVG: 61360 170.657 -63.2026 -61.5578 -83.6577 -106.936 -3.00175 -17.6661 -17.8973 -92.3924 GPRESSAVG: 61360 163.403 -63.1695 -53.6962 -87.8077 -106.774 -2.03763 -14.7226 -19.5904 -85.5078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61360 CPU: 160.764, 0.00255913/step Wall: 160.764, 0.00255913/step, 0.000312783 hours remaining, 201.496094 MB of memory in use. ENERGY: 61360 409.5369 1227.4348 1786.8088 57.6090 -255735.3169 28520.2663 79.6399 0.0000 18265.7239 -205388.2973 158.1278 -223654.0212 -205331.1644 158.2473 -123.4005 -90.2781 535844.5512 -9.5573 -9.6265 PRESSURE: 61400 -64.8961 127.104 0.645942 84.9845 -83.7699 -3.16594 20.4504 -68.3789 150.737 GPRESSURE: 61400 -54.5137 97.8188 6.44648 115.974 10.2913 -17.3486 28.5477 -68.2258 163.09 PRESSAVG: 61400 -0.258446 32.8714 -22.0172 0.69694 -71.4649 50.082 8.46099 -4.3738 60.5922 GPRESSAVG: 61400 2.85272 23.855 -39.1878 11.1012 -74.1411 45.2145 19.7313 -6.51999 61.4023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61400 CPU: 160.866, 0.00255482/step Wall: 160.866, 0.00255482/step, 0.000283868 hours remaining, 201.496094 MB of memory in use. ENERGY: 61400 385.7333 1236.9643 1795.5543 64.3036 -255918.0474 28605.2566 83.5875 0.0000 18390.5387 -205356.1090 159.2083 -223746.6477 -205301.2161 158.1511 0.6902 39.6227 535360.5429 -3.7104 -3.2954 PRESSURE: 61440 97.0096 4.91652 -89.9008 -16.2864 -200.787 58.0876 -99.3818 6.41362 -47.091 GPRESSURE: 61440 76.5269 20.3405 -130.196 -39.3315 -119.677 67.9556 -70.9074 58.7872 -4.92364 PRESSAVG: 61440 62.9065 39.3173 -12.6951 6.26957 -49.6593 32.6918 -6.65026 -16.2657 46.1985 GPRESSAVG: 61440 63.1948 49.221 -1.36355 -1.91121 -50.3404 34.624 -8.26294 -16.3109 45.5408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61440 CPU: 160.968, 0.00254533/step Wall: 160.968, 0.00254534/step, 0.000254534 hours remaining, 201.496094 MB of memory in use. ENERGY: 61440 403.5746 1244.3420 1784.6837 54.9530 -255920.3605 28679.3548 95.6530 0.0000 18321.3924 -205336.4069 158.6097 -223657.7993 -205278.9002 157.8479 -50.2894 -16.0247 535394.3745 19.8152 19.4651 PRESSURE: 61480 -87.952 1.99223 33.2699 24.7651 87.3348 107.398 23.5605 81.3566 -65.3978 GPRESSURE: 61480 6.19788 -6.14566 -6.36383 -20.2167 108.349 34.556 -9.79269 70.7984 -67.7167 PRESSAVG: 61480 -12.2804 36.3874 -19.3579 30.3431 -40.5775 130.181 -32.4786 84.5572 -12.0517 GPRESSAVG: 61480 -11.9023 30.434 -16.0952 28.9032 -38.501 135.647 -43.6993 81.9471 -15.3559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61480 CPU: 161.07, 0.00253671/step Wall: 161.07, 0.00253671/step, 0.000225485 hours remaining, 201.496094 MB of memory in use. ENERGY: 61480 407.1720 1213.6224 1807.2822 56.6521 -255897.5595 28597.1944 87.2381 0.0000 18398.4054 -205329.9930 159.2764 -223728.3983 -205272.3410 158.6286 -22.0050 15.6100 535366.1366 -21.6365 -21.9197 PRESSURE: 61520 -34.5 -0.737509 85.8139 59.5253 -66.8857 141.763 99.435 100.051 -231.525 GPRESSURE: 61520 -2.13089 17.8415 81.2906 8.88402 -67.1386 128.918 157.058 128.992 -172.152 PRESSAVG: 61520 58.961 -30.9469 9.50281 10.0378 42.6704 188.429 10.9459 150.167 -122.471 GPRESSAVG: 61520 59.1173 -35.6871 4.67588 14.0615 44.6868 182.359 19.7737 146.738 -123.993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61520 CPU: 161.172, 0.00255301/step Wall: 161.172, 0.00255301/step, 0.000198567 hours remaining, 201.496094 MB of memory in use. ENERGY: 61520 410.1578 1268.1587 1791.9394 64.8320 -255778.0979 28450.5332 83.7728 0.0000 18369.8140 -205338.8900 159.0289 -223708.7040 -205282.6695 158.6681 -110.9702 -80.4737 535391.1483 -6.9464 -6.7297 PRESSURE: 61560 -87.4993 -27.5101 -33.6368 -30.1297 -15.3549 -21.0484 -28.0278 -16.9902 -303.284 GPRESSURE: 61560 -24.9165 -10.8026 -68.0874 52.9 -10.956 11.5548 10.6723 -7.00674 -274.466 PRESSAVG: 61560 129.502 23.9251 -16.5948 52.3211 -3.23243 70.1527 -10.8281 52.6102 -126.4 GPRESSAVG: 61560 130.317 33.4577 -13.7776 49.1752 -1.81763 72.4525 -12.6314 55.2095 -128.223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61560 CPU: 161.274, 0.00256156/step Wall: 161.274, 0.00256156/step, 0.000170771 hours remaining, 201.496094 MB of memory in use. ENERGY: 61560 407.2689 1247.2611 1796.2064 66.1459 -255643.2578 28408.4162 85.2840 0.0000 18313.9058 -205318.7695 158.5449 -223632.6754 -205257.5201 158.5569 -135.3795 -103.4460 535212.6433 -0.0434 0.0920 PRESSURE: 61600 290.576 -30.2039 -105.017 -30.9965 170.472 28.652 -108.981 73.7547 39.6072 GPRESSURE: 61600 324.457 -38.725 -56.7386 -15.4001 183.622 87.2276 -129.465 78.4234 107.522 PRESSAVG: 61600 88.4726 26.3845 4.59071 24.7431 0.63532 25.2199 8.92063 51.8498 -58.2659 GPRESSAVG: 61600 90.1548 25.9023 10.0421 25.3315 -2.26977 22.2472 2.20345 62.2266 -56.9977 TIMING: 61600 CPU: 161.377, 0.00256832/step Wall: 161.377, 0.00256832/step, 0.000142685 hours remaining, 201.496094 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: 61600 378.2898 1244.6113 1805.8009 63.4549 -255906.9189 28704.4747 83.3312 0.0000 18325.9460 -205301.0102 158.6491 -223626.9562 -205247.4647 158.2031 166.8849 205.2002 534971.9606 10.2807 10.2958 PRESSURE: 61640 20.2104 26.2945 89.1568 24.3466 101.413 113.627 16.5887 176.883 -166.541 GPRESSURE: 61640 77.424 48.8212 -15.8035 -18.5616 115.027 72.4739 85.4028 132.767 -131.219 PRESSAVG: 61640 196.41 11.6183 -51.2031 11.6232 -67.6301 20.218 -85.94 79.1986 -95.9086 GPRESSAVG: 61640 196.645 8.1228 -57.399 13.3773 -65.8557 20.0648 -72.8701 74.557 -98.6597 TIMING: 61640 CPU: 161.48, 0.0025652/step Wall: 161.48, 0.0025652/step, 0.000114009 hours remaining, 201.496094 MB of memory in use. ENERGY: 61640 384.5926 1225.1495 1803.6851 68.1010 -255675.6790 28497.1168 87.5763 0.0000 18270.9447 -205338.5130 158.1730 -223609.4578 -205281.0260 158.9249 -14.9724 20.4107 534943.6628 10.9571 10.7100 PRESSURE: 61680 223.256 57.1191 -35.1816 49.9929 -24.393 -1.5968 -122.098 37.0283 -32.4091 GPRESSURE: 61680 244.978 81.7196 -55.6184 -17.5581 -3.04123 -27.4582 -118.238 86.0852 31.1251 PRESSAVG: 61680 1.02827 -10.644 -55.777 -17.7121 10.3741 16.7936 -142.595 66.3791 -17.395 GPRESSAVG: 61680 0.365485 -10.4657 -52.6238 -14.5456 7.96175 17.1755 -149.046 63.6767 -15.5053 TIMING: 61680 CPU: 161.582, 0.00256308/step Wall: 161.582, 0.00256308/step, 8.54361e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 61680 414.7031 1228.6241 1798.7329 67.3772 -256010.6439 28767.6389 85.6254 0.0000 18340.0328 -205307.9095 158.7711 -223647.9423 -205251.3980 158.4704 55.4847 91.0206 534934.7384 -1.9975 -2.3927 PRESSURE: 61720 64.9824 -164.905 -109.754 -178.138 -35.6108 165.95 -177.594 138.848 -46.3746 GPRESSURE: 61720 79.6399 -179.376 -161.605 -126.419 -6.08152 107.449 -181.216 159.2 5.61002 PRESSAVG: 61720 129.022 -27.2182 -31.4646 -35.6795 -93.8384 80.3282 -115.303 90.8191 -91.9944 GPRESSAVG: 61720 127.877 -25.4364 -35.3454 -43.3904 -93.419 78.3804 -117.691 90.9462 -91.871 TIMING: 61720 CPU: 161.685, 0.00256799/step Wall: 161.685, 0.00256799/step, 5.70663e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 61720 412.6544 1256.3913 1790.3397 63.6187 -255795.4993 28597.0322 90.0564 0.0000 18312.7115 -205272.6952 158.5346 -223585.4067 -205217.2523 158.6585 -5.6677 26.3895 535306.2648 -18.9369 -19.1378 PRESSURE: 61760 -24.006 -59.2468 -35.5333 -96.4932 -322.915 111.782 -75.6744 39.8159 -254.18 GPRESSURE: 61760 21.2506 -150.439 -116.986 -59.6967 -275.565 189.421 2.71143 -3.20807 -236.758 PRESSAVG: 61760 109.684 -137.535 29.6986 -162.14 -39.0435 29.0132 -27.2947 -28.4699 19.6875 GPRESSAVG: 61760 109.969 -144.93 36.5095 -158.268 -38.0719 31.6031 -28.424 -26.2379 17.5217 TIMING: 61760 CPU: 161.787, 0.00256535/step Wall: 161.787, 0.00256535/step, 2.85039e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 61760 399.1580 1235.9213 1790.5629 70.1883 -255332.9354 28211.4702 87.0311 0.0000 18276.7692 -205261.8343 158.2234 -223538.6036 -205205.7968 158.7292 -200.3672 -163.6907 535594.9305 30.1092 29.8064 PRESSURE: 61800 349.032 -44.1695 10.2651 -109.508 136.733 135.613 25.4479 80.6181 101.214 GPRESSURE: 61800 376.199 -18.324 -29.9885 -98.2974 142.766 176.212 31.1238 -39.9408 164.833 PRESSAVG: 61800 89.7133 -29.8544 -15.6351 -85.8378 -53.2302 132.101 -35.0236 62.7168 -123.209 GPRESSAVG: 61800 90.552 -23.8621 -20.7671 -86.2461 -56.3615 127.955 -34.8868 67.3266 -121.252 TIMING: 61800 CPU: 161.889, 0.00253673/step Wall: 161.889, 0.00253673/step, 0 hours remaining, 201.496094 MB of memory in use. ENERGY: 61800 399.4096 1248.7417 1793.5832 60.4578 -256198.6105 28934.2389 83.5138 0.0000 18406.4200 -205272.2454 159.3458 -223678.6654 -205215.4362 158.8071 195.6598 227.9330 534879.0902 -28.9088 -29.0204 TCL: Setting parameter langevintemp to 162 TCL: Setting parameter langevinpistontemp to 162 TCL: Running for 600 steps PRESSURE: 61800 346.577 -45.5069 6.62902 -110.845 132.532 134.253 21.8119 79.258 101.276 GPRESSURE: 61800 376.62 -17.9723 -30.1004 -97.9457 142.782 175.798 31.0119 -40.3551 164.531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 61800 399.4096 1248.7417 1793.5832 60.4578 -256198.6104 28934.2390 83.5138 0.0000 18405.8646 -205272.8007 159.3410 -223678.6652 -205216.7804 159.3410 193.4615 227.9777 534879.0902 193.4615 227.9777 PRESSURE: 61840 -135.825 6.6508 -98.8416 38.6737 -20.6256 48.2638 -1.86159 58.824 -63.812 GPRESSURE: 61840 -76.8783 -50.8063 -124.37 40.6623 2.50925 60.9947 94.9886 59.1174 -38.2147 PRESSAVG: 61840 112.095 -60.3513 20.4171 -79.5714 -49.4875 35.0403 79.4518 17.826 -25.8797 GPRESSAVG: 61840 108.953 -58.7446 25.0897 -82.4154 -49.6114 41.6507 81.8345 11.4245 -23.4106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61840 CPU: 161.996, 0.00254656/step Wall: 161.996, 0.00254656/step, 0.000396131 hours remaining, 201.496094 MB of memory in use. ENERGY: 61840 400.4953 1268.3998 1802.9062 68.6177 -255526.8835 28424.3191 91.0041 0.0000 18224.7291 -205246.4121 157.7729 -223471.1413 -205190.8348 158.6987 -73.4208 -37.5279 535921.0403 12.2425 11.9771 PRESSURE: 61880 -214.712 47.0782 -107.783 117.634 -80.5873 -43.6074 -34.3885 2.94323 -14.6403 GPRESSURE: 61880 -179.644 -12.4776 -181.115 116.377 -87.2335 -6.61989 -18.6177 -31.3625 58.7874 PRESSAVG: 61880 -14.2522 -56.7012 -171.676 2.94153 39.0995 72.8826 -81.3654 98.9159 -33.9576 GPRESSAVG: 61880 -13.0337 -61.6663 -178.548 6.35381 37.6823 70.7872 -74.902 101.324 -34.6993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61880 CPU: 162.098, 0.00254438/step Wall: 162.098, 0.00254438/step, 0.000367521 hours remaining, 201.496094 MB of memory in use. ENERGY: 61880 421.5061 1247.8142 1779.8003 59.8490 -255772.7718 28648.9953 92.8659 0.0000 18297.1455 -205224.7955 158.3998 -223521.9410 -205168.7878 158.2237 -103.3133 -69.3636 535894.7224 -3.0368 -3.3502 PRESSURE: 61920 -191.049 -46.6228 -208.349 -11.0746 190.075 62.2439 -138.84 131.597 11.2162 GPRESSURE: 61920 -145.692 -32.8416 -89.3303 -2.25997 206.253 64.8082 -165.139 97.0634 49.521 PRESSAVG: 61920 -30.513 -5.63336 -66.1032 46.9389 64.7302 2.75734 -0.192479 66.0367 -17.8027 GPRESSAVG: 61920 -35.868 -8.03635 -71.289 49.5706 66.2729 0.203921 1.52772 63.3823 -15.6645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61920 CPU: 162.2, 0.00254879/step Wall: 162.2, 0.00254879/step, 0.000339838 hours remaining, 201.496094 MB of memory in use. ENERGY: 61920 397.9577 1242.9021 1778.6489 63.0703 -255649.6917 28528.9354 85.7064 0.0000 18341.6732 -205210.7977 158.7853 -223552.4709 -205153.0909 159.0150 3.4140 36.6940 535732.0369 5.4715 4.9135 PRESSURE: 61960 -69.0605 -124.601 -15.8958 -82.4985 -136.454 -24.8154 67.1112 17.3917 -120.642 GPRESSURE: 61960 -15.9455 -126.057 -3.1694 -10.6317 -120.248 45.1726 -9.42297 -15.0911 -78.5393 PRESSAVG: 61960 -40.1047 -67.289 -102.271 -26.7856 79.4385 9.07597 -33.561 71.3083 -22.2803 GPRESSAVG: 61960 -36.0502 -60.4245 -90.8544 -27.6231 79.6169 7.35091 -46.7508 78.7399 -25.2194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61960 CPU: 162.302, 0.00254038/step Wall: 162.302, 0.00254038/step, 0.000310491 hours remaining, 201.496094 MB of memory in use. ENERGY: 61960 417.1910 1217.2782 1794.2453 70.4319 -255758.9922 28557.3421 84.3422 0.0000 18390.3066 -205227.8548 159.2063 -223618.1615 -205170.6554 159.0355 -108.7191 -71.5776 535433.1955 5.6845 6.1158 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES PRESSURE: 62000 -190.82 -48.8187 79.8251 -28.9836 74.2333 -100.723 153.727 -79.6672 -13.5427 GPRESSURE: 62000 -141.073 -38.8401 143.215 -51.7775 68.9547 -103.44 162.511 -100.224 55.7223 PRESSAVG: 62000 76.8423 -24.1461 -14.6678 9.9659 -64.3869 41.0238 68.3243 74.8047 -123.176 GPRESSAVG: 62000 76.8286 -33.0262 -27.5258 7.20786 -62.7383 54.2528 82.3325 65.0081 -124.841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62000 CPU: 162.429, 0.00317908/step Wall: 162.429, 0.00317907/step, 0.00035323 hours remaining, 201.496094 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: 62000 390.3121 1290.2623 1791.2912 65.4732 -255578.0504 28571.8910 85.2960 0.0000 18216.9606 -205166.5640 157.7056 -223383.5246 -205110.0069 158.7563 -43.3764 -5.4652 535691.6857 -36.9068 -36.9170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62040 54.7285 100.355 -73.3329 51.6953 -112.728 -24.1795 -8.47134 -16.5947 -297.565 GPRESSURE: 62040 104.892 122.798 -55.8271 6.54627 -71.5568 11.3579 13.1874 3.46151 -286.771 PRESSAVG: 62040 112.38 -15.8366 29.5227 -36.08 42.9159 -46.593 93.6715 -32.2161 -74.9667 GPRESSAVG: 62040 110.991 -14.3463 37.5823 -33.6392 40.3853 -59.5055 87.8387 -19.4683 -71.1545 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62040 CPU: 162.537, 0.00269842/step Wall: 162.537, 0.00269842/step, 0.000269842 hours remaining, 201.496094 MB of memory in use. ENERGY: 62040 399.5427 1248.5443 1789.3719 62.1323 -255467.4305 28440.5684 82.5767 0.0000 18343.8255 -205100.8688 158.8039 -223444.6942 -205042.4520 158.8905 -118.5216 -84.4786 535589.5670 26.7763 26.7408 PRESSURE: 62080 -194.328 42.8507 -63.8234 21.4056 -18.2917 3.95351 25.3587 12.1198 -130.325 GPRESSURE: 62080 -163.416 23.5081 -81.1066 70.2171 4.01903 16.1345 8.50743 -47.8459 -75.7122 PRESSAVG: 62080 -42.3486 29.2535 -90.5389 -5.41288 -21.6075 13.6413 -8.84566 26.8772 -3.57421 GPRESSAVG: 62080 -40.4299 28.366 -92.1765 -0.26948 -23.5397 23.9513 -9.13854 12.5001 -2.80463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62080 CPU: 162.638, 0.00253408/step Wall: 162.638, 0.00253408/step, 0.000225252 hours remaining, 201.496094 MB of memory in use. ENERGY: 62080 409.6220 1273.5531 1787.7158 63.5169 -255570.6065 28506.9664 86.3496 0.0000 18322.6687 -205120.2139 158.6208 -223442.8827 -205064.8648 159.3373 -114.3148 -78.3696 535799.9556 -22.5101 -22.2581 PRESSURE: 62120 106.028 -41.7897 -159.676 -19.1574 318.063 -7.54339 -88.0973 -14.8337 128.193 GPRESSURE: 62120 139.678 -73.0225 -149.452 -69.27 322.557 -12.994 -60.0317 -69.7648 192.265 PRESSAVG: 62120 -20.2562 -29.6009 -88.9207 -35.1731 65.88 -9.62737 -1.19515 -9.42655 -0.340058 GPRESSAVG: 62120 -23.8358 -21.6182 -85.3412 -48.1118 68.3343 -13.62 0.883486 -0.319953 1.24192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62120 CPU: 162.74, 0.00253807/step Wall: 162.74, 0.00253807/step, 0.000197405 hours remaining, 201.496094 MB of memory in use. ENERGY: 62120 422.7436 1249.6717 1800.9948 62.4019 -256018.1958 28895.1616 85.3752 0.0000 18421.9514 -205079.8956 159.4802 -223501.8470 -205023.7398 159.2207 184.0949 218.1665 535223.8422 15.0946 15.2468 PRESSURE: 62160 -97.9644 53.8975 -215.106 139.186 -251.883 36.2871 -211.691 33.9723 -183.216 GPRESSURE: 62160 -91.5068 68.4134 -202.183 130.908 -191.347 0.693783 -186.468 43.7573 -149.15 PRESSAVG: 62160 151.549 3.41002 -136.835 65.3554 -80.4349 -28.1312 -89.6014 -35.5664 -56.8194 GPRESSAVG: 62160 151.167 -0.443289 -137.955 75.0815 -79.4589 -34.6562 -94.8584 -33.0884 -58.583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62160 CPU: 162.842, 0.00255455/step Wall: 162.842, 0.00255455/step, 0.000170303 hours remaining, 201.496094 MB of memory in use. ENERGY: 62160 432.4245 1272.9255 1802.8276 64.2236 -255410.6270 28285.9531 83.4670 0.0000 18398.1560 -205070.6497 159.2743 -223468.8057 -205011.9203 159.5464 -177.6877 -144.0013 535924.1400 4.7649 4.3750 PRESSURE: 62200 234.705 -131.351 -6.12759 -39.4481 72.514 3.84891 -132.541 9.65524 118.51 GPRESSURE: 62200 298.541 -162.648 -5.08659 -27.1675 109.606 30.31 -107.923 -0.0266476 114.738 PRESSAVG: 62200 131.519 -16.5026 37.0837 73.4261 -123.919 -19.8607 -44.721 -15.2317 26.1726 GPRESSAVG: 62200 134.474 -15.7034 36.214 68.2181 -127.244 -13.1622 -42.8666 -20.1531 28.2483 TIMING: 62200 CPU: 162.944, 0.00254679/step Wall: 162.944, 0.0025468/step, 0.000141489 hours remaining, 201.496094 MB of memory in use. ENERGY: 62200 388.1794 1264.7161 1782.4190 69.7998 -255811.0674 28777.8900 91.2783 0.0000 18398.2592 -205038.5256 159.2751 -223436.7848 -204981.7148 159.1797 141.9097 174.2947 535588.7406 11.2576 11.8261 PRESSURE: 62240 -5.22762 -29.4052 6.26594 25.6855 -273.008 -68.7335 -143.358 -34.3248 -55.029 GPRESSURE: 62240 7.16134 -98.3238 -9.80098 65.5685 -239.05 -61.3468 -151.402 -89.0852 7.55543 PRESSAVG: 62240 128.15 -66.0828 -19.1424 11.7733 -112.297 -38.9392 -157.978 -16.2113 -69.8274 GPRESSAVG: 62240 125.77 -64.713 -21.1373 6.60371 -109.621 -47.4347 -157.367 -20.3895 -70.3437 TIMING: 62240 CPU: 163.046, 0.00255278/step Wall: 163.046, 0.00255278/step, 0.000113457 hours remaining, 201.484375 MB of memory in use. ENERGY: 62240 396.2099 1258.7533 1792.7009 65.3507 -255485.2672 28460.1001 86.1956 0.0000 18387.4151 -205038.5416 159.1813 -223425.9567 -204983.5414 159.3330 -111.0882 -74.7779 536201.8109 -17.9916 -18.0650 PRESSURE: 62280 -30.37 -91.4011 74.0118 -101.501 -113.696 -157.457 -25.6089 -143.839 -244.625 GPRESSURE: 62280 9.25304 -67.8713 97.3184 -86.2544 -82.3413 -176.026 10.3936 -138.164 -217.027 PRESSAVG: 62280 204.349 -13.4231 25.5986 11.4222 -79.03 -70.4449 -99.3713 -47.9706 -74.6649 GPRESSAVG: 62280 202.153 -13.5505 25.9748 15.8983 -74.1191 -66.7176 -92.7926 -43.4447 -76.6623 TIMING: 62280 CPU: 163.148, 0.00253976/step Wall: 163.148, 0.00253976/step, 8.46587e-05 hours remaining, 201.484375 MB of memory in use. ENERGY: 62280 412.6034 1275.3332 1793.4512 64.5366 -255455.8697 28430.5671 81.7253 0.0000 18361.6318 -205036.0212 158.9581 -223397.6530 -204981.2916 159.7509 -129.5638 -96.7052 536380.6482 16.8848 17.1240 PRESSURE: 62320 189.676 -4.74716 -19.0927 -45.8176 90.5606 -80.5687 -106.704 -85.0259 153.369 GPRESSURE: 62320 230.233 60.0757 -54.5295 -43.3052 133.335 -53.6116 -60.3849 -137.656 181.816 PRESSAVG: 62320 62.1416 1.24079 45.9873 -32.1542 -116.211 -37.0416 -47.3565 -36.593 15.1641 GPRESSAVG: 62320 66.627 2.59788 45.891 -30.2165 -123.406 -34.2099 -43.6658 -39.9732 18.9933 TIMING: 62320 CPU: 163.25, 0.00255498/step Wall: 163.25, 0.00255498/step, 5.67773e-05 hours remaining, 201.484375 MB of memory in use. ENERGY: 62320 396.2984 1265.5124 1809.3622 57.5820 -255915.5987 28798.8409 81.6843 0.0000 18484.8157 -205021.5028 160.0245 -223506.3184 -204963.7036 159.4414 144.5352 181.7947 535073.5828 -12.9683 -12.5954 PRESSURE: 62360 108.644 -8.08734 16.7761 -16.9366 -3.32716 0.777311 -32.3211 7.57145 -154.032 GPRESSURE: 62360 128.779 -23.2132 69.0252 -28.7104 18.6715 15.2194 -62.7213 -4.40814 -79.3248 PRESSAVG: 62360 137.172 -19.8634 15.7532 -41.3266 -39.7196 -75.5289 -46.0975 -70.3633 -96.3708 GPRESSAVG: 62360 141.251 -20.4247 19.442 -38.9825 -41.1259 -75.4779 -57.3736 -66.9679 -99.5417 TIMING: 62360 CPU: 163.351, 0.00254297/step Wall: 163.351, 0.00254297/step, 2.82552e-05 hours remaining, 201.484375 MB of memory in use. ENERGY: 62360 398.5240 1275.5114 1801.1223 65.7437 -255485.4931 28417.4116 82.0832 0.0000 18420.9804 -205024.1165 159.4718 -223445.0969 -204969.3672 159.6191 -16.2383 22.7086 535632.4251 0.3605 0.1945 PRESSURE: 62400 46.4085 -104.614 -109.05 -128.907 4.97143 80.3249 -142.44 95.6564 -83.4558 GPRESSURE: 62400 119.805 -108.137 -52.5389 -87.6993 15.5294 67.3413 -187.1 15.5328 -58.2901 PRESSAVG: 62400 14.8845 -111.252 -48.3809 -126.279 13.35 -24.6207 -87.9703 -11.334 17.9261 GPRESSAVG: 62400 10.4747 -105.737 -49.5276 -126.531 18.3515 -34.6048 -88.7178 -6.60895 17.5218 TIMING: 62400 CPU: 163.453, 0.00254169/step Wall: 163.453, 0.00254169/step, 0 hours remaining, 201.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62400 415.1783 1249.8284 1805.4313 67.7472 -255451.6557 28466.4457 85.0254 0.0000 18383.6267 -204978.3726 159.1485 -223361.9993 -204918.8226 159.4694 -10.6920 25.6813 535352.5940 15.3869 15.4493 TCL: Setting parameter langevintemp to 163 TCL: Setting parameter langevinpistontemp to 163 TCL: Running for 600 steps PRESSURE: 62400 46.5198 -101.665 -108.695 -125.958 4.44045 79.1626 -142.085 94.4947 -81.8919 GPRESSURE: 62400 119.737 -107.585 -52.6415 -87.1472 16.2801 67.219 -187.203 15.4112 -58.4775 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 415.1783 1249.8284 1805.4313 67.7472 -255451.6557 28466.4458 85.0254 0.0000 18383.0736 -204978.9257 159.1437 -223361.9993 -204923.1660 159.1437 -10.3105 25.8464 535352.5940 -10.3105 25.8464 PRESSURE: 62440 282.394 -66.8146 25.1403 -44.0872 20.684 -9.74737 -1.09757 10.5577 -20.9346 GPRESSURE: 62440 380.329 -164.905 -0.148814 -12.753 25.2439 59.4925 -7.99627 39.9057 -24.3372 PRESSAVG: 62440 43.439 -68.5494 -100.866 -77.6953 -101.068 7.66629 -132.293 19.9435 -12.5816 GPRESSAVG: 62440 42.8977 -75.2814 -92.8532 -74.7466 -101.253 26.4257 -137.429 10.7963 -13.3137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62440 CPU: 163.561, 0.00255366/step Wall: 163.561, 0.00255366/step, 0.000397237 hours remaining, 201.484375 MB of memory in use. ENERGY: 62440 420.2389 1251.1105 1786.4522 66.7167 -255703.3444 28631.3785 81.3811 0.0000 18549.9099 -204916.1566 160.5880 -223466.0665 -204859.3285 159.9284 94.0477 127.0785 535126.9937 -23.4036 -23.8897 PRESSURE: 62480 15.4279 -29.807 10.989 41.5032 -136.953 7.92372 -35.376 45.9906 22.5254 GPRESSURE: 62480 66.7968 -70.7874 -19.7349 81.6263 -151.434 -29.4422 36.2578 16.8411 81.6195 PRESSAVG: 62480 134.871 -72.0769 23.8368 -25.5227 -108.969 -48.7273 -9.25093 -16.0331 17.2469 GPRESSAVG: 62480 136.247 -74.5879 10.0476 -33.0079 -111.809 -60.0645 4.68625 -13.9414 20.0296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62480 CPU: 163.663, 0.00255089/step Wall: 163.663, 0.00255089/step, 0.000368462 hours remaining, 201.484375 MB of memory in use. ENERGY: 62480 399.9733 1285.2230 1807.0583 62.1086 -255627.6358 28524.9706 84.5564 0.0000 18541.6372 -204922.1083 160.5164 -223463.7456 -204865.4573 159.9396 -32.9998 -1.0058 535548.2115 14.3829 14.8226 PRESSURE: 62520 -33.376 -82.3822 75.8037 46.9331 -202.001 -86.657 43.9977 -70.037 -90.5359 GPRESSURE: 62520 21.9581 -88.5779 113.519 15.4235 -192.068 -95.0563 100.033 -43.4981 -53.8067 PRESSAVG: 62520 30.5268 -16.3658 0.298846 96.6724 -52.4719 -57.7483 -26.1086 -30.4216 -6.10008 GPRESSAVG: 62520 32.6869 -14.145 8.89704 99.4858 -52.1622 -62.6874 -29.3785 -27.6404 -9.50945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62520 CPU: 163.765, 0.00253631/step Wall: 163.765, 0.00253631/step, 0.000338175 hours remaining, 201.484375 MB of memory in use. ENERGY: 62520 382.6425 1240.8879 1792.0332 62.9633 -255512.4490 28535.5248 87.8144 0.0000 18528.9330 -204881.6498 160.4064 -223410.5829 -204823.4755 159.8796 -108.6377 -74.6389 535559.6624 -9.3484 -9.6616 PRESSURE: 62560 54.7964 32.4345 85.5074 97.4236 -89.7598 3.38207 71.2048 -22.9481 226.506 GPRESSURE: 62560 62.0251 48.1566 61.7199 38.2249 -42.4833 -43.3467 81.0759 3.03276 273.52 PRESSAVG: 62560 52.5346 -18.1043 -35.1608 79.5661 -117.117 -134.616 -62.32 -139.418 93.4357 GPRESSAVG: 62560 51.7415 -14.1027 -32.1742 74.6331 -118.357 -132.963 -62.721 -135.205 95.2556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62560 CPU: 163.866, 0.0025339/step Wall: 163.866, 0.0025339/step, 0.000309699 hours remaining, 201.484375 MB of memory in use. ENERGY: 62560 405.1876 1244.0610 1791.7871 62.7267 -255630.0218 28672.9927 84.1114 0.0000 18517.5322 -204851.6231 160.3077 -223369.1554 -204793.4610 160.5285 63.8475 97.6872 535090.0234 9.6177 9.5469 PRESSURE: 62600 51.7487 -23.6348 -211.877 -27.7981 27.8536 -110.68 -228.478 -148.221 -153.914 GPRESSURE: 62600 84.0058 -73.3768 -207.91 -15.115 105.748 -139.551 -233.069 -78.9673 -158.849 PRESSAVG: 62600 51.3645 -25.977 -44.1324 12.0733 -8.53916 20.0386 -57.0492 -19.6928 -32.9399 GPRESSAVG: 62600 49.9999 -23.905 -57.4739 11.2688 -6.17047 19.9701 -53.3468 -22.495 -33.9182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62600 CPU: 163.968, 0.00254247/step Wall: 163.968, 0.00254247/step, 0.000282496 hours remaining, 201.484375 MB of memory in use. ENERGY: 62600 397.1057 1243.3529 1798.1161 61.9591 -255286.3151 28289.1729 86.2932 0.0000 18596.5193 -204813.7959 160.9915 -223410.3152 -204755.4430 160.2738 -24.7705 10.3015 535701.3812 3.2952 3.3038 PRESSURE: 62640 37.9301 -82.8444 53.2672 -174.867 -259.65 46.3927 64.8512 38.642 59.0565 GPRESSURE: 62640 38.2568 -59.4951 49.1958 -140.998 -166.926 15.8587 2.62038 88.8795 70.5632 PRESSAVG: 62640 118.746 -37.6049 2.25911 -99.3021 -118.834 -5.00156 -1.32334 -22.9918 16.0171 GPRESSAVG: 62640 121.432 -38.4946 10.837 -97.0714 -119.877 -0.313304 -9.20136 -20.1524 14.4125 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62640 CPU: 164.069, 0.00254521/step Wall: 164.069, 0.0025452/step, 0.00025452 hours remaining, 201.484375 MB of memory in use. ENERGY: 62640 421.0172 1266.1531 1799.5495 57.5416 -255439.1515 28431.3035 88.9194 0.0000 18573.9656 -204800.7017 160.7962 -223374.6673 -204744.7125 160.3269 -54.2212 -19.3686 535435.9127 5.3099 5.3227 PRESSURE: 62680 136.02 -33.5367 9.94148 -129.503 178.361 -120.702 -5.32962 -99.538 104.425 GPRESSURE: 62680 179.226 -76.2256 -10.734 -123.207 197.557 -103.378 -29.0028 -127.033 152.551 PRESSAVG: 62680 11.1404 -51.1634 16.3988 -155.614 -79.5128 9.07754 15.7688 19.0143 50.3286 GPRESSAVG: 62680 5.60349 -48.6721 17.1957 -148.726 -74.7438 11.9008 15.9072 12.7799 51.4887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62680 CPU: 164.171, 0.00254391/step Wall: 164.171, 0.00254391/step, 0.000226125 hours remaining, 201.496094 MB of memory in use. ENERGY: 62680 388.1688 1255.2088 1790.6955 69.2666 -255606.2360 28657.6716 95.0311 0.0000 18588.5663 -204761.6274 160.9226 -223350.1937 -204703.8988 160.4391 139.6021 176.4446 534939.5917 -6.0146 -5.8839 PRESSURE: 62720 -261.026 -43.9272 56.1493 23.1789 -258.673 20.8982 84.9018 37.8937 -39.1115 GPRESSURE: 62720 -244.25 14.9892 -12.5983 4.71241 -200.836 42.1797 124.233 34.1251 3.29741 PRESSAVG: 62720 -20.6317 -83.106 57.9099 -95.1763 42.3066 -54.074 51.6072 -34.5023 -70.2762 GPRESSAVG: 62720 -16.6412 -86.963 51.1455 -97.2495 40.0211 -55.0217 51.0661 -35.614 -72.2034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62720 CPU: 164.272, 0.0025317/step Wall: 164.272, 0.0025317/step, 0.00019691 hours remaining, 201.496094 MB of memory in use. ENERGY: 62720 425.5561 1277.2951 1798.5684 61.7310 -255274.1288 28302.5677 89.5855 0.0000 18555.3767 -204763.4484 160.6353 -223318.8251 -204704.3679 160.6573 -186.2703 -147.2630 535516.2664 -16.2004 -16.2745 PRESSURE: 62760 187.431 -42.134 -60.0746 74.1049 53.4667 10.6569 -0.345573 -7.21478 -33.4817 GPRESSURE: 62760 265.599 -66.4163 -43.3042 68.2496 77.557 -31.4215 5.36561 4.14663 -34.1079 PRESSAVG: 62760 34.5382 -87.7279 -38.6597 20.7262 -34.4858 -124.248 20.4863 -126.884 17.522 GPRESSAVG: 62760 37.0001 -87.2196 -26.7941 18.6011 -39.7817 -123.012 19.7617 -126.075 19.7908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62760 CPU: 164.374, 0.00254986/step Wall: 164.374, 0.00254986/step, 0.000169991 hours remaining, 201.496094 MB of memory in use. ENERGY: 62760 411.3836 1260.6544 1796.6256 76.3902 -255523.8345 28593.5540 86.7563 0.0000 18570.8956 -204727.5747 160.7697 -223298.4703 -204666.7435 160.8490 69.1385 103.0159 534913.4599 5.8582 5.6697 PRESSURE: 62800 119.511 -98.5611 -65.2367 -11.4499 9.92032 73.9013 -31.7522 48.2778 -300.875 GPRESSURE: 62800 152.403 -36.9157 -136.904 -23.9248 56.6919 44.8693 -17.1669 106.234 -276.131 PRESSAVG: 62800 127.798 -21.5638 -33.7075 76.358 10.2981 19.3992 10.5002 -9.46577 -136.355 GPRESSAVG: 62800 128.558 -23.7763 -50.8464 72.4309 14.153 14.9015 11.2856 -3.99228 -141.031 TIMING: 62800 CPU: 164.476, 0.00254593/step Wall: 164.476, 0.00254593/step, 0.000141441 hours remaining, 201.496094 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: 62800 430.2319 1256.6060 1789.4038 64.0432 -255352.2567 28356.7899 82.4667 0.0000 18695.9172 -204676.7980 161.8520 -223372.7152 -204620.5704 161.1617 -57.1479 -22.3454 535612.6168 0.5804 0.5599 PRESSURE: 62840 53.5821 -38.2592 -29.814 18.9616 -228.398 143.433 -32.156 154.706 -151.106 GPRESSURE: 62840 85.5323 -76.3823 -7.21892 -16.3432 -150.802 125.439 -31.7636 123.28 -153.123 PRESSAVG: 62840 139.653 6.62495 -46.423 82.1416 -76.837 62.3969 -24.1047 53.2139 -37.2217 GPRESSAVG: 62840 138.588 13.6582 -36.7246 87.3183 -73.1943 63.1188 -21.8273 50.7179 -39.4282 TIMING: 62840 CPU: 164.578, 0.00254811/step Wall: 164.578, 0.00254811/step, 0.000113249 hours remaining, 201.496094 MB of memory in use. ENERGY: 62840 419.0766 1263.4632 1780.2462 63.1477 -255198.7012 28289.5553 75.5283 0.0000 18628.0676 -204679.6162 161.2646 -223307.6839 -204618.1060 160.9631 -108.6405 -72.7976 535612.1487 8.5315 8.6551 PRESSURE: 62880 -32.2441 -58.6996 5.27826 11.3336 -119.098 85.8542 -10.6368 120.908 -232.705 GPRESSURE: 62880 -5.24288 -90.4348 -53.187 50.121 -98.8568 120.81 18.3055 80.8498 -169.214 PRESSAVG: 62880 124.83 -48.6656 -18.1963 7.62355 7.39698 10.2749 -33.7204 38.4385 -96.1412 GPRESSAVG: 62880 125.343 -52.6365 -20.3867 -0.321231 1.97005 13.9739 -35.4789 30.7191 -90.5278 TIMING: 62880 CPU: 164.68, 0.00254249/step Wall: 164.68, 0.00254249/step, 8.47496e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 62880 432.3471 1267.1015 1812.8445 63.9108 -255239.1013 28401.7718 82.4605 0.0000 18524.7522 -204653.9129 160.3702 -223178.6651 -204595.7608 160.8991 -128.0155 -91.1045 535649.9327 12.0287 12.2618 PRESSURE: 62920 -146.553 -128.138 -104.53 -64.5657 -87.3246 73.9456 -147.789 91.8017 251.34 GPRESSURE: 62920 -111.533 -132.088 -116.116 -36.3556 -63.4043 116.159 -106.749 74.028 286.194 PRESSAVG: 62920 35.859 -20.1971 -136.238 51.1626 -43.7701 98.0357 -158.493 120.735 -50.0533 GPRESSAVG: 62920 37.8254 -26.3243 -133.995 66.5746 -43.2652 99.5917 -157.796 123.234 -51.4842 TIMING: 62920 CPU: 164.781, 0.00253195/step Wall: 164.781, 0.00253195/step, 5.62655e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 62920 391.1179 1289.4080 1796.9534 64.7095 -255324.7924 28485.8532 87.8077 0.0000 18529.5416 -204679.4010 160.4117 -223208.9426 -204620.1387 160.7476 5.8208 37.0856 535273.4469 -19.3215 -18.9747 PRESSURE: 62960 52.3798 -45.0453 -25.2567 32.9831 -207.777 36.8075 -59.7992 52.1558 -293.539 GPRESSURE: 62960 96.5793 -37.6609 -23.8184 30.2184 -197.87 52.2201 -38.8358 82.6282 -245.237 PRESSAVG: 62960 -27.823 -84.9892 -14.1594 -20.2925 -51.4237 64.3815 -73.0774 76.9872 163.799 GPRESSAVG: 62960 -29.5367 -80.5192 -20.562 -29.2821 -48.48 64.5802 -81.5166 75.949 162.21 TIMING: 62960 CPU: 164.882, 0.00253318/step Wall: 164.882, 0.00253318/step, 2.81464e-05 hours remaining, 201.496094 MB of memory in use. ENERGY: 62960 402.5906 1291.6374 1799.9470 60.0256 -255045.2852 28139.0461 83.3122 0.0000 18604.4002 -204664.3262 161.0597 -223268.7264 -204609.9472 160.9372 -149.6453 -115.5095 536039.3842 28.1843 28.0643 PRESSURE: 63000 -1.94213 -157.761 31.6154 -37.0095 -110.3 -99.8291 59.12 -28.2618 312.003 GPRESSURE: 63000 22.3563 -244.189 37.7725 -27.1775 -32.2888 -135.272 93.7624 13.121 325.213 PRESSAVG: 63000 12.0126 -154.495 24.8096 -39.7468 -24.7208 -105.797 40.4134 -59.5968 10.0314 GPRESSAVG: 63000 14.8143 -153.676 25.1421 -42.5527 -26.3653 -103.369 46.2722 -59.7866 8.98132 TIMING: 63000 CPU: 164.986, 0.00257947/step Wall: 164.986, 0.00257947/step, 0 hours remaining, 201.496094 MB of memory in use. ENERGY: 63000 424.3694 1248.7441 1790.5213 67.5795 -255511.2296 28594.6436 79.5934 0.0000 18654.2766 -204651.5017 161.4915 -223305.7783 -204592.4003 161.0709 66.5869 105.0936 535242.1201 -0.8923 -0.8565 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 1.62511 -158.326 32.74 -37.5742 -108.851 -100.885 60.2444 -29.3179 314.126 GPRESSURE: 63000 22.33 -244.091 37.5875 -27.0796 -31.7801 -134.853 93.5773 13.5399 325.182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 63000 424.3694 1248.7441 1790.5213 67.5795 -255511.2276 28594.6435 79.5934 0.0000 18653.7211 -204652.0553 161.4867 -223305.7764 -204595.8687 161.4867 68.9669 105.2441 535242.1201 68.9669 105.2441 PRESSURE: 63040 199.423 -42.9757 59.5479 11.5973 3.75892 24.2079 99.7415 87.4227 -64.9718 GPRESSURE: 63040 224.258 -83.6516 32.4845 -18.3535 68.4605 -8.38661 151.514 61.3952 -50.2369 PRESSAVG: 63040 54.8281 -35.0149 -37.4823 57.067 -141.276 -37.2068 -3.97284 35.7095 91.2957 GPRESSAVG: 63040 51.0868 -36.5191 -37.4178 54.0213 -137.086 -42.7773 -5.59075 43.2714 89.4243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63040 CPU: 165.208, 0.00254209/step Wall: 165.208, 0.00254209/step, 0.000395436 hours remaining, 201.621094 MB of memory in use. ENERGY: 63040 402.8416 1284.1000 1786.1518 63.4240 -255276.9951 28366.5255 84.8927 0.0000 18620.2345 -204668.8251 161.1968 -223289.0595 -204614.2147 161.3657 46.0702 80.8272 535593.8734 1.6160 1.1417 PRESSURE: 63080 -371.919 -168.575 -2.93742 -221.028 30.4402 -149.822 52.911 -99.7739 -17.1577 GPRESSURE: 63080 -277.488 -170.227 -26.7773 -222.023 31.1079 -134.566 118.302 -32.6605 -7.38259 PRESSAVG: 63080 -6.1482 -166.955 30.7133 -173.055 -23.442 -26.132 67.2736 27.6341 18.2428 GPRESSAVG: 63080 -4.51811 -173.723 31.6292 -162.249 -32.1371 -32.9839 70.6043 24.9792 24.899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63080 CPU: 165.31, 0.00255368/step Wall: 165.31, 0.00255368/step, 0.000368865 hours remaining, 201.621094 MB of memory in use. ENERGY: 63080 409.1242 1274.2740 1788.5476 72.5101 -255236.4994 28341.9049 85.8900 0.0000 18590.6718 -204673.5770 160.9409 -223264.2488 -204614.6665 160.7237 -119.5454 -84.5877 535560.9403 -3.7825 -3.9187 PRESSURE: 63120 -2.97513 63.5747 -56.9779 -11.07 259.468 65.0467 53.7645 123.323 126.976 GPRESSURE: 63120 12.127 117.501 -25.8828 10.7764 311.25 101.378 28.496 105.946 158.803 PRESSAVG: 63120 -51.497 -32.6587 -17.4894 -93.636 -22.4057 7.9153 77.2332 66.0274 21.5941 GPRESSAVG: 63120 -53.5587 -30.5867 -19.0344 -94.5482 -19.5969 10.7813 78.5111 64.7858 21.5433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63120 CPU: 165.412, 0.00254559/step Wall: 165.412, 0.00254558/step, 0.000339411 hours remaining, 201.621094 MB of memory in use. ENERGY: 63120 402.2428 1228.9844 1793.7283 73.4465 -255539.1538 28643.0722 84.3655 0.0000 18622.6705 -204690.6436 161.2179 -223313.3141 -204633.1274 160.7737 127.8230 160.7267 534817.9770 -17.4362 -17.2041 PRESSURE: 63160 64.7602 2.78393 22.0061 -74.163 15.9736 -118.446 81.1075 -66.8538 295.777 GPRESSURE: 63160 143.572 -60.2534 78.0623 -30.8144 53.8294 -171.924 16.4048 30.6394 286.213 PRESSAVG: 63160 -61.175 4.41729 -58.9725 -80.4109 8.27276 -51.7402 27.4483 8.65205 69.5459 GPRESSAVG: 63160 -58.0022 12.7986 -50.5582 -85.2025 9.31269 -48.133 20.3065 7.0309 64.6912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63160 CPU: 165.514, 0.0025504/step Wall: 165.514, 0.00255041/step, 0.000311716 hours remaining, 201.621094 MB of memory in use. ENERGY: 63160 422.8593 1296.8069 1798.5891 70.5007 -255438.7573 28556.5395 88.8249 0.0000 18529.2138 -204675.4232 160.4088 -223204.6370 -204615.4198 160.6162 125.5037 161.2048 535202.5392 5.5479 5.3339 PRESSURE: 63200 -28.012 -133.612 16.5561 -155.495 -222.074 120.366 3.03791 112.043 -140.106 GPRESSURE: 63200 43.6359 -124.545 -1.26564 -80.8039 -209.773 120.309 -7.13641 141.717 -114.199 PRESSAVG: 63200 40.4411 -70.303 39.8324 -121.622 -36.011 29.5144 57.5839 49.1563 32.5798 GPRESSAVG: 63200 36.9307 -70.6097 37.9806 -120.992 -31.9781 27.606 57.1041 45.2544 32.2956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63200 CPU: 165.616, 0.00255306/step Wall: 165.616, 0.00255306/step, 0.000283673 hours remaining, 201.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63200 410.1522 1254.5825 1804.4015 64.5133 -255173.1948 28354.5226 83.0217 0.0000 18586.1166 -204615.8844 160.9014 -223202.0010 -204553.5964 160.8746 -130.0640 -93.4453 535655.0895 12.3366 12.4161 PRESSURE: 63240 -18.5876 63.6789 31.556 70.5385 -20.7459 -26.293 -18.5754 -24.5557 -23.4555 GPRESSURE: 63240 13.0842 57.2499 -15.0822 57.1087 4.2081 -12.5074 30.8563 36.5219 27.9876 PRESSAVG: 63240 -1.55306 10.4021 11.3194 6.0484 -152.458 44.7176 -13.6546 34.4042 34.464 GPRESSAVG: 63240 0.00429368 7.21167 8.54619 7.8786 -158.732 42.8077 -9.98179 43.6429 39.3976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63240 CPU: 165.718, 0.00256424/step Wall: 165.718, 0.00256424/step, 0.000256424 hours remaining, 201.621094 MB of memory in use. ENERGY: 63240 418.3779 1247.4642 1799.4186 68.4390 -255586.0572 28583.7990 82.4115 0.0000 18792.0809 -204594.0661 162.6845 -223386.1469 -204539.4717 161.6764 -20.9297 15.0933 535580.6597 -39.8491 -39.7768 PRESSURE: 63280 -206.436 -171.028 134.396 -136.865 -164.601 31.2358 44.1308 36.9354 -209.108 GPRESSURE: 63280 -172.085 -149.216 147.58 -154.405 -116.638 48.2883 31.649 -36.6908 -188.843 PRESSAVG: 63280 3.07564 -67.1476 69.8253 -41.4073 -25.1699 2.33651 -8.36367 16.3653 59.7546 GPRESSAVG: 63280 4.0316 -66.7554 69.0256 -36.81 -23.4819 5.18627 -5.91289 13.1956 57.7626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63280 CPU: 165.82, 0.00255114/step Wall: 165.82, 0.00255114/step, 0.000226768 hours remaining, 201.621094 MB of memory in use. ENERGY: 63280 440.5241 1287.3429 1804.2803 65.7221 -255196.1696 28301.2528 86.3918 0.0000 18632.3927 -204578.2627 161.3021 -223210.6554 -204522.3917 161.6592 -193.3813 -159.1885 536072.6358 12.5534 12.7708 PRESSURE: 63320 94.0129 52.816 -10.5985 99.3631 115.971 -96.5207 33.2358 -98.5676 50.2264 GPRESSURE: 63320 143.477 68.4774 -26.4696 61.0945 136.685 -111.099 69.8514 -150.465 99.4817 PRESSAVG: 63320 0.852517 -27.5496 1.38618 9.92306 -4.65501 1.78473 -20.0054 0.694887 -27.2089 GPRESSAVG: 63320 2.67852 -23.9811 1.93702 -2.0877 -4.70469 3.24395 -14.7559 1.60935 -29.2543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63320 CPU: 165.922, 0.00254785/step Wall: 165.922, 0.00254785/step, 0.000198166 hours remaining, 201.621094 MB of memory in use. ENERGY: 63320 416.2932 1298.8775 1806.2244 61.0268 -255424.4259 28554.9996 79.3419 0.0000 18702.5834 -204505.0790 161.9097 -223207.6624 -204444.1949 161.0848 86.7369 126.5481 534982.1763 -10.3371 -10.4268 PRESSURE: 63360 1.10198 -79.9278 -197.517 -11.6382 -157.043 69.2509 -100.444 66.578 -285.943 GPRESSURE: 63360 41.1196 -56.1646 -167.783 -17.358 -125.902 134.741 -96.2802 46.4761 -245.556 PRESSAVG: 63360 14.0299 -66.8511 20.261 -3.87603 2.18474 11.658 94.6268 6.18839 -32.7007 GPRESSAVG: 63360 15.4514 -74.8006 18.8916 -4.69505 3.41485 15.4075 89.0703 0.894876 -34.328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63360 CPU: 166.025, 0.00255514/step Wall: 166.025, 0.00255514/step, 0.000170343 hours remaining, 201.621094 MB of memory in use. ENERGY: 63360 413.4039 1279.6763 1788.4576 69.9369 -255041.3576 28274.0072 87.4656 0.0000 18626.5871 -204501.8230 161.2518 -223128.4101 -204446.0034 161.9708 -147.2944 -110.1128 535301.2120 -5.4953 -5.1539 PRESSURE: 63400 174.947 32.6797 -61.0921 45.8909 -26.6884 43.6195 -16.4566 92.6625 192.102 GPRESSURE: 63400 210.856 18.1907 -97.5491 40.3867 -20.02 55.1873 -34.7787 100.637 252.972 PRESSAVG: 63400 80.3955 -7.64131 -81.376 26.1702 -78.5153 88.9981 0.0757874 111.564 12.7691 GPRESSAVG: 63400 76.3449 -10.5795 -76.7587 26.8588 -74.5117 80.5644 -3.19974 115.617 14.3474 TIMING: 63400 CPU: 166.127, 0.00255055/step Wall: 166.127, 0.00255055/step, 0.000141697 hours remaining, 201.621094 MB of memory in use. ENERGY: 63400 435.9627 1261.0766 1790.4064 67.3856 -255362.9794 28581.3889 87.2700 0.0000 18664.9598 -204474.5293 161.5840 -223139.4891 -204414.1977 161.8899 113.4536 147.9361 534703.7636 4.8831 5.3936 PRESSURE: 63440 19.8702 -26.3468 -11.11 26.0264 -133.613 -98.5184 -38.8391 -28.5494 -230.993 GPRESSURE: 63440 41.0103 -34.0431 -8.75192 66.8476 -95.264 -110.875 -25.3189 -30.0914 -189.177 PRESSAVG: 63440 20.8137 11.0891 -81.1111 40.1531 -77.6592 -63.6513 -82.4956 -9.12507 -31.1899 GPRESSAVG: 63440 23.7032 21.39 -98.3083 42.7885 -81.5281 -62.2711 -75.8467 -8.98237 -31.1766 TIMING: 63440 CPU: 166.229, 0.00255791/step Wall: 166.229, 0.00255791/step, 0.000113685 hours remaining, 201.621094 MB of memory in use. ENERGY: 63440 418.3969 1282.5473 1780.2127 59.8226 -254994.2550 28237.0569 85.0692 0.0000 18684.9668 -204446.1826 161.7572 -223131.1495 -204389.0836 162.0088 -114.9120 -81.1437 535628.5603 -29.3451 -29.6672 PRESSURE: 63480 177.777 24.0559 140.789 49.9111 -162.394 -8.17832 100.734 46.3919 -48.9383 GPRESSURE: 63480 233.462 -32.1539 148.592 47.4658 -90.5309 12.1126 160.719 39.6506 -66.9681 PRESSAVG: 63480 121.813 -3.00397 91.4396 41.3537 -66.9956 -12.3596 56.2885 63.4963 -18.6246 GPRESSAVG: 63480 123.396 -5.89057 104.955 43.2897 -63.2461 -4.85949 51.358 59.8489 -24.3453 TIMING: 63480 CPU: 166.331, 0.0025456/step Wall: 166.331, 0.0025456/step, 8.48532e-05 hours remaining, 201.621094 MB of memory in use. ENERGY: 63480 424.0020 1285.5178 1817.8721 61.5111 -255040.1990 28295.2200 85.1557 0.0000 18612.8519 -204458.0683 161.1329 -223070.9203 -204397.7363 161.9096 -11.1850 25.3209 534772.0823 12.0644 11.9349 PRESSURE: 63520 -135.912 80.3579 71.6174 64.3445 -186.005 -1.43942 48.7966 -18.2881 -225.003 GPRESSURE: 63520 -105.482 117.594 124.713 -9.3303 -149.965 -31.0635 4.25795 -38.8162 -180.294 PRESSAVG: 63520 63.3996 20.2261 50.6846 10.4408 -31.7095 -6.76287 11.2845 9.52647 -54.2337 GPRESSAVG: 63520 60.9747 17.2051 47.9712 10.9671 -34.6011 -18.9506 13.9854 16.5687 -48.7189 TIMING: 63520 CPU: 166.433, 0.00256406/step Wall: 166.433, 0.00256406/step, 5.69791e-05 hours remaining, 201.621094 MB of memory in use. ENERGY: 63520 407.6975 1273.1085 1800.4832 60.8859 -254839.8733 28060.8521 86.2805 0.0000 18677.7093 -204472.8563 161.6944 -223150.5655 -204409.7466 161.5313 -182.3069 -145.2470 535137.7728 -7.5145 -7.4484 PRESSURE: 63560 22.6902 -49.6751 -159.152 34.5653 -57.522 -63.2005 -119.501 -122.376 -156.76 GPRESSURE: 63560 46.2665 -16.3088 -143.393 -2.74475 -12.7239 -79.7018 -134.873 -123.434 -116.628 PRESSAVG: 63560 97.4178 -34.1341 -20.7598 -4.0133 -3.63775 4.43088 -13.5917 -37.9038 -37.6862 GPRESSAVG: 63560 94.3593 -32.7173 -20.4563 -3.88357 -2.5214 11.042 -16.8118 -48.6416 -34.5626 TIMING: 63560 CPU: 166.536, 0.00257461/step Wall: 166.536, 0.00257461/step, 2.86068e-05 hours remaining, 201.621094 MB of memory in use. ENERGY: 63560 431.3323 1292.1496 1796.5046 68.0728 -255170.3962 28369.6691 92.8010 0.0000 18704.3926 -204415.4741 161.9254 -223119.8668 -204354.9634 161.8836 -63.8639 -27.6953 535007.4561 18.6980 19.0918 PRESSURE: 63600 -105.555 -117.379 40.9815 -40.8875 -136.189 17.2261 125.19 -64.3691 -312.134 GPRESSURE: 63600 -88.1113 -123.03 34.8914 -0.760941 -100.6 22.4522 122.964 -147.546 -261.504 PRESSAVG: 63600 83.5158 -71.8663 4.58276 29.1025 -112.368 16.1617 68.4187 -52.6511 -76.6026 GPRESSAVG: 63600 87.7824 -72.3013 7.39845 22.1152 -109.201 20.1316 68.811 -50.1605 -84.5361 TIMING: 63600 CPU: 166.638, 0.00254192/step Wall: 166.638, 0.00254192/step, 0 hours remaining, 201.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63600 409.0079 1288.0142 1789.2946 74.8104 -254854.4825 28165.7852 87.4558 0.0000 18669.8870 -204370.2275 161.6266 -223040.1145 -204308.1460 161.7959 -184.6263 -150.0717 535564.9095 -35.1515 -35.3181 TCL: Setting parameter langevintemp to 165 TCL: Setting parameter langevinpistontemp to 165 TCL: Running for 600 steps PRESSURE: 63600 -103.596 -113.936 41.8055 -37.4447 -134.084 14.748 126.014 -66.8471 -312.301 GPRESSURE: 63600 -87.377 -123.291 34.9565 -1.02158 -100.105 22.3474 123.029 -147.65 -261.99 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 409.0079 1288.0142 1789.2946 74.8104 -254854.4830 28165.7851 87.4558 0.0000 18669.3255 -204370.7895 161.6218 -223040.1150 -204312.5053 161.6218 -183.3268 -149.8240 535564.9095 -183.3268 -149.8240 PRESSURE: 63640 -231.622 -2.39319 -67.0627 -1.06911 -171.397 75.9093 20.7555 48.0286 -332.097 GPRESSURE: 63640 -169.26 6.21613 -101.745 -7.62589 -147.241 59.985 23.4848 15.5403 -319.763 PRESSAVG: 63640 18.3589 -7.48222 -40.171 35.9465 88.8408 3.19884 53.4813 -58.5593 -71.5117 GPRESSAVG: 63640 20.7607 -3.31977 -43.8003 44.7353 83.4508 8.80858 58.6818 -61.724 -68.319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63640 CPU: 166.746, 0.00254951/step Wall: 166.746, 0.00254951/step, 0.00039659 hours remaining, 201.621094 MB of memory in use. ENERGY: 63640 411.9163 1273.5324 1788.8058 68.0776 -254734.7945 27935.5236 80.9756 0.0000 18806.1978 -204369.7653 162.8067 -223175.9631 -204307.1504 162.3135 -245.0388 -212.0881 535398.9181 11.8960 11.9642 PRESSURE: 63680 237.833 -59.9641 100.081 -91.5456 97.1563 -16.9788 193.521 -50.4655 -62.5228 GPRESSURE: 63680 252.187 -20.7091 60.4508 -160.906 127.577 -13.5145 249.723 -63.2219 -4.699 PRESSAVG: 63680 155.188 -100.55 -44.3865 -121.434 -28.4463 20.6146 50.3363 -10.4787 -84.1724 GPRESSAVG: 63680 150.319 -99.9432 -38.4229 -125.065 -25.0671 3.77652 45.8597 -5.39988 -82.8413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63680 CPU: 166.848, 0.00255658/step Wall: 166.848, 0.00255658/step, 0.000369284 hours remaining, 201.621094 MB of memory in use. ENERGY: 63680 424.6451 1249.0320 1786.3702 68.8396 -255226.4885 28456.4595 92.4977 0.0000 18791.6060 -204357.0384 162.6804 -223148.6444 -204300.7132 162.1311 90.8221 125.0216 534698.7372 14.1897 14.1367 PRESSURE: 63720 -36.8869 -23.2881 -197.248 -39.4617 -143.079 -5.68765 -206.545 10.7686 -104.268 GPRESSURE: 63720 -43.0832 67.6524 -210.844 -107.745 -86.2437 19.333 -218.934 13.1925 -40.4877 PRESSAVG: 63720 26.1864 -16.2061 -112.896 -31.7244 0.870505 13.1816 -64.7564 10.8823 -147.383 GPRESSAVG: 63720 25.9683 -19.7238 -114.458 -21.4725 -3.35467 22.6825 -60.7529 16.3097 -141.734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63720 CPU: 166.95, 0.00254518/step Wall: 166.95, 0.00254517/step, 0.000339357 hours remaining, 201.621094 MB of memory in use. ENERGY: 63720 414.3314 1309.7398 1785.9979 72.2544 -254827.4792 28114.0332 88.3007 0.0000 18736.6146 -204306.2072 162.2043 -223042.8218 -204249.1684 162.5827 -94.7446 -56.6049 535556.7812 -40.1088 -39.7069 PRESSURE: 63760 52.7515 -93.1433 -139.147 -63.3677 -57.1736 10.8972 -146.634 27.8405 -159.39 GPRESSURE: 63760 132.855 -171.852 -103.933 18.7377 -36.4189 -39.7691 -169.397 77.8669 -150.61 PRESSAVG: 63760 74.709 -62.9774 -84.5729 -67.1171 -31.7618 -25.9171 -102.383 -7.24603 -33.773 GPRESSAVG: 63760 76.8761 -59.694 -88.4109 -77.4656 -26.1721 -27.8443 -103.546 -6.81013 -41.9849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63760 CPU: 167.051, 0.00254106/step Wall: 167.051, 0.00254106/step, 0.000310574 hours remaining, 201.621094 MB of memory in use. ENERGY: 63760 416.5645 1245.2640 1802.7860 69.6311 -255047.5580 28292.4407 88.4578 0.0000 18863.9870 -204268.4267 163.3070 -223132.4138 -204209.9939 162.8062 -54.6040 -18.0578 535627.3823 3.0580 2.9064 PRESSURE: 63800 -98.886 -148.057 -58.6034 -60.1986 -255.378 23.6097 -7.38421 32.2902 60.3494 GPRESSURE: 63800 -57.6395 -188.701 -26.42 -42.4886 -194.389 28.3761 -49.8228 14.9714 68.3268 PRESSAVG: 63800 25.0419 -74.3917 -138.247 -12.4971 -66.719 -56.7112 -126.325 -39.2164 47.1238 GPRESSAVG: 63800 23.2541 -74.8262 -134.446 -11.4726 -69.3089 -56.1954 -131.976 -48.5517 52.5851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63800 CPU: 167.153, 0.00254942/step Wall: 167.153, 0.00254943/step, 0.00028327 hours remaining, 201.621094 MB of memory in use. ENERGY: 63800 422.6203 1254.9613 1800.1839 66.3779 -254677.8054 28101.2077 85.7801 0.0000 18751.8514 -204194.8229 162.3362 -222946.6743 -204138.1870 162.5035 -97.9714 -61.2339 535555.8127 1.8156 2.1767 PRESSURE: 63840 190.472 -86.9135 -9.50019 -51.8333 80.1343 -59.5024 -13.332 -57.2052 -110.36 GPRESSURE: 63840 251.197 11.6307 -4.83232 -46.7033 111.478 -28.9603 -35.8961 -138.921 -107.356 PRESSAVG: 63840 56.616 -134.187 -41.2298 -83.0922 -14.5513 -45.1022 -2.03298 -43.3633 -78.1933 GPRESSAVG: 63840 59.9844 -139.885 -43.6181 -82.7985 -14.569 -52.1973 -0.575558 -38.4619 -82.0204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63840 CPU: 167.255, 0.00255178/step Wall: 167.255, 0.00255178/step, 0.000255178 hours remaining, 201.621094 MB of memory in use. ENERGY: 63840 424.6685 1294.6613 1790.1767 65.9516 -255203.4899 28482.8822 78.3967 0.0000 18848.3408 -204218.4121 163.1715 -223066.7529 -204163.6735 162.5613 53.4156 85.1063 534934.1856 -12.0429 -12.2016 PRESSURE: 63880 -137.009 -178.022 -93.7627 -167.929 -152.146 -139.877 -89.8554 -126.452 -216.004 GPRESSURE: 63880 -151.152 -162.964 -121.681 -129.741 -130.652 -80.4707 -42.2469 -126.107 -115.185 PRESSAVG: 63880 -7.0504 -0.0803441 -11.2461 27.2325 76.6347 -19.042 -11.5925 -9.18947 -3.30119 GPRESSAVG: 63880 -5.46714 6.49607 -10.9315 28.5486 72.5819 -7.90157 -14.0463 -15.8252 -0.545944 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63880 CPU: 167.357, 0.00255261/step Wall: 167.357, 0.00255262/step, 0.000226899 hours remaining, 201.621094 MB of memory in use. ENERGY: 63880 412.8002 1262.2199 1806.1024 65.1557 -254704.1825 28079.8605 82.6813 0.0000 18821.9679 -204173.3946 162.9432 -222995.3625 -204114.6511 163.0645 -168.3862 -132.3294 536064.3871 22.0944 22.1896 PRESSURE: 63920 4.13008 -35.9036 -96.1256 -37.4636 60.4842 -79.7373 -72.9144 -76.8215 86.7797 GPRESSURE: 63920 16.2241 -7.76108 -79.315 5.39083 139.982 -58.7183 -93.4783 -48.8143 92.2839 PRESSAVG: 63920 -32.6771 -27.0463 -60.623 -33.1178 -69.0232 -149.709 -55.2665 -144.616 5.78323 GPRESSAVG: 63920 -37.4726 -30.6165 -63.1287 -33.0925 -64.1105 -155.18 -53.4562 -131.389 5.1605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63920 CPU: 167.459, 0.00254878/step Wall: 167.459, 0.00254878/step, 0.000198238 hours remaining, 201.621094 MB of memory in use. ENERGY: 63920 399.1986 1274.8575 1787.2290 62.8907 -255002.7232 28416.5683 93.2858 0.0000 18845.8056 -204122.8878 163.1496 -222968.6934 -204067.9182 162.8532 50.4646 82.8301 535687.9006 -31.9724 -32.1409 PRESSURE: 63960 -322.703 41.3078 73.7487 37.9438 -218.907 -118.142 131.949 -105.257 -265.197 GPRESSURE: 63960 -301.375 31.4916 148.723 58.623 -182.361 -77.6013 60.3158 -65.2451 -211.61 PRESSAVG: 63960 -23.5528 37.291 -75.9507 32.2112 -30.2158 -59.1641 -35.1192 -52.4495 11.664 GPRESSAVG: 63960 -24.4797 33.1645 -73.2341 35.992 -30.8745 -52.1125 -36.1393 -56.4566 11.9879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63960 CPU: 167.562, 0.00255383/step Wall: 167.562, 0.00255383/step, 0.000170256 hours remaining, 201.621094 MB of memory in use. ENERGY: 63960 432.6051 1255.2683 1795.8176 68.2472 -254698.0441 28071.7864 95.6647 0.0000 18875.6680 -204102.9868 163.4081 -222978.6548 -204042.7245 163.1114 -268.9357 -231.7820 536112.3767 -14.0349 -14.4554 PRESSURE: 64000 146.095 -59.2005 -85.5887 56.5341 -63.8601 -64.378 30.3375 -45.4423 4.90694 GPRESSURE: 64000 174.148 -126.117 -40.1968 113.772 8.2659 -63.9822 0.542192 76.6133 9.38272 PRESSAVG: 64000 71.3439 24.2242 -0.128812 71.0107 15.1695 -60.7956 93.0223 -43.5796 -4.74685 GPRESSAVG: 64000 73.5385 31.6197 7.18362 63.4927 16.6596 -65.3654 89.9247 -45.0209 -8.62582 TIMING: 64000 CPU: 167.666, 0.00259986/step Wall: 167.666, 0.00259986/step, 0.000144437 hours remaining, 201.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 412.3920 1279.1259 1788.5909 66.9625 -255099.2931 28522.1441 95.6061 0.0000 18786.9843 -204147.4872 162.6404 -222934.4715 -204089.9949 163.3489 29.0473 63.9323 535635.7777 27.2555 27.1908 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 -135.46 -113.135 -59.209 55.9321 -165.578 -34.5303 36.5809 -3.77748 -100.985 GPRESSURE: 64040 -98.4066 -143.999 -78.5559 88.2501 -113.279 32.2934 32.3138 -4.28087 -85.6187 PRESSAVG: 64040 -58.641 -136.23 -118.647 12.4476 62.3834 -36.8715 4.74929 -17.9022 -39.0372 GPRESSAVG: 64040 -55.0097 -139.822 -130.62 21.8702 58.5648 -35.4473 10.5393 -20.5763 -39.1435 TIMING: 64040 CPU: 167.786, 0.00301152/step Wall: 167.786, 0.00301152/step, 0.000133845 hours remaining, 201.621094 MB of memory in use. ENERGY: 64040 402.5442 1272.6609 1807.4241 67.9414 -254839.9508 28185.6406 87.8445 0.0000 18854.5270 -204161.3681 163.2251 -223015.8951 -204101.6352 162.9606 -134.0075 -99.1015 535385.3776 -11.7650 -11.8628 PRESSURE: 64080 252.523 -148.54 -62.5433 -21.2019 32.7139 -22.6177 -0.189262 25.2254 36.6733 GPRESSURE: 64080 274.88 -122.986 -46.2243 -82.6777 56.3754 -65.3521 51.2246 61.3248 103.493 PRESSAVG: 64080 52.5029 -97.3564 -101.125 61.8061 -4.57201 1.64167 -26.696 42.6092 -30.7094 GPRESSAVG: 64080 45.1738 -96.379 -104.426 58.2101 2.77514 9.45418 -18.3464 38.7243 -30.7333 TIMING: 64080 CPU: 167.888, 0.00254516/step Wall: 167.888, 0.00254517/step, 8.48388e-05 hours remaining, 201.621094 MB of memory in use. ENERGY: 64080 388.9036 1278.2937 1801.0239 66.2163 -254971.9750 28398.5000 89.6703 0.0000 18792.8788 -204156.4884 162.6914 -222949.3672 -204093.8038 162.7969 107.3034 144.9159 534908.1595 5.7405 5.7385 PRESSURE: 64120 91.5143 -150.319 -101.379 -30.1892 5.6202 -132.156 -77.0878 -98.5281 -139.658 GPRESSURE: 64120 135.424 -132.67 -105.675 -15.8532 -7.27855 -146.147 -37.791 -125.66 -72.6471 PRESSAVG: 64120 86.0421 -147.634 32.469 -19.7867 -7.6356 -38.986 75.846 5.39113 -106.021 GPRESSAVG: 64120 97.0339 -147.048 43.6637 -24.8596 -12.7649 -48.3584 61.2774 3.58678 -112.153 TIMING: 64120 CPU: 167.99, 0.00255445/step Wall: 167.99, 0.00255445/step, 5.67655e-05 hours remaining, 201.609375 MB of memory in use. ENERGY: 64120 424.2140 1246.9221 1800.1795 74.7203 -255001.2291 28313.6310 92.6872 0.0000 18878.1724 -204170.7026 163.4298 -223048.8750 -204111.7406 163.1543 -14.1746 18.4994 534885.4447 -9.2048 -9.2948 PRESSURE: 64160 222.191 -88.3021 126.972 -57.8762 77.1359 16.0293 73.5354 -30.3384 25.7293 GPRESSURE: 64160 298.244 -101.596 70.8163 -85.283 78.0281 21.3889 98.6498 -49.754 60.3165 PRESSAVG: 64160 130.177 -143.765 62.5877 -54.9771 -142.942 -55.0944 43.0912 -60.7025 -44.4827 GPRESSAVG: 64160 123.749 -145.487 61.7773 -47.3492 -147.861 -58.3338 49.904 -55.797 -33.3079 TIMING: 64160 CPU: 168.092, 0.00255881/step Wall: 168.092, 0.00255881/step, 2.84313e-05 hours remaining, 201.609375 MB of memory in use. ENERGY: 64160 408.8830 1266.0642 1790.5750 69.4048 -254891.9562 28291.2881 86.8320 0.0000 18790.6103 -204188.2987 162.6718 -222978.9091 -204128.9991 163.0268 108.3521 145.5294 534983.0349 -19.0826 -19.1400 LDB: ============= START OF LOAD BALANCING ============== 171.738 LDB: ============== END OF LOAD BALANCING =============== 171.738 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 171.74 PRESSURE: 64200 -8.08334 -58.6655 -84.9148 -89.1865 -234.713 -36.7331 -201.498 -112.577 -70.5542 GPRESSURE: 64200 -16.3974 -21.5236 -86.1552 -17.0367 -198.848 6.58675 -176.147 -115.961 6.37102 PRESSAVG: 64200 124.964 39.2195 83.3857 38.293 12.8561 48.3625 -5.56134 -21.1624 -81.4967 GPRESSAVG: 64200 126.486 43.0119 81.4008 36.9182 15.7909 52.8108 -1.71873 -23.3563 -85.8993 TIMING: 64200 CPU: 168.197, 0.00261039/step Wall: 168.197, 0.00261039/step, 0 hours remaining, 199.738281 MB of memory in use. ENERGY: 64200 404.8065 1279.9531 1789.7712 66.9034 -254577.0745 28002.2414 90.1698 0.0000 18757.1360 -204186.0932 162.3820 -222943.2292 -204123.6572 162.5430 -104.4502 -69.6247 535185.5819 18.7746 18.7924 TCL: Setting parameter langevintemp to 166 TCL: Setting parameter langevinpistontemp to 166 TCL: Running for 600 steps PRESSURE: 64200 -8.09703 -59.7586 -83.5148 -90.2792 -235.141 -35.8468 -200.097 -111.691 -70.4756 GPRESSURE: 64200 -16.275 -21.3178 -86.085 -16.8305 -197.797 6.82287 -176.076 -115.725 6.48102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 64200 404.8065 1279.9531 1789.7712 66.9034 -254577.0745 28002.2414 90.1698 0.0000 18756.5728 -204186.6563 162.3771 -222943.2291 -204128.6729 162.3771 -104.5713 -69.1969 535185.5819 -104.5713 -69.1969 PRESSURE: 64240 147.62 134.523 62.9793 57.9215 13.3286 41.4493 13.2944 -18.8383 -58.8378 GPRESSURE: 64240 157.512 83.9919 34.6939 119.962 55.8158 53.7888 19.3942 -112.683 0.0953398 PRESSAVG: 64240 99.3507 -9.26149 -2.15558 -79.2183 -75.7426 -47.1737 -90.1081 -124.436 -50.0828 GPRESSAVG: 64240 94.3845 -12.108 -8.67575 -79.2951 -74.322 -45.999 -92.7901 -119.933 -45.8286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64240 CPU: 168.305, 0.00255337/step Wall: 168.305, 0.00255336/step, 0.00039719 hours remaining, 199.937500 MB of memory in use. ENERGY: 64240 419.8432 1244.8053 1797.6549 70.6281 -255023.6583 28394.6363 88.1065 0.0000 18845.6033 -204162.3806 163.1478 -223007.9839 -204099.4562 162.6341 34.0371 71.1410 535148.8351 -8.8249 -8.5887 PRESSURE: 64280 -50.9429 -79.8611 21.1567 -86.0887 -18.9506 10.4283 84.2928 2.69988 -6.95024 GPRESSURE: 64280 -59.427 -36.513 -4.79132 -84.2603 53.4521 -18.9787 89.1794 99.5198 33.1649 PRESSAVG: 64280 -25.2873 -4.89734 32.8842 -37.5896 19.4029 -11.76 42.9494 -37.8599 0.17889 GPRESSAVG: 64280 -22.0948 -7.73211 43.9597 -32.7574 21.2556 -14.3607 36.2791 -34.7936 -6.25493 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64280 CPU: 168.407, 0.0025622/step Wall: 168.407, 0.0025622/step, 0.000370095 hours remaining, 199.937500 MB of memory in use. ENERGY: 64280 411.3511 1284.5734 1790.3206 67.2278 -254860.9239 28273.6935 90.8472 0.0000 18780.7433 -204162.1669 162.5863 -222942.9102 -204109.1067 163.0799 -25.6146 9.0633 535599.9052 -1.9018 -2.3647 LDB: ============= START OF LOAD BALANCING ============== 172 LDB: Largest compute 5788 load 0.018667 is 15.5% of average load 0.120569 LDB: Average compute 0.001366 is 1.1% of average load 0.120569 LDB: TIME 172.004 LOAD: AVG 0.120569 MAX 0.170334 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 199.938 MB LDB: TIME 172.004 LOAD: AVG 0.120569 MAX 0.170334 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.016 MB LDB: TIME 172.004 LOAD: AVG 0.120569 MAX 0.170334 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 172.006 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.01 PRESSURE: 64320 141.211 -46.37 78.2703 -46.426 -48.4814 42.4099 179.209 52.6492 214.783 GPRESSURE: 64320 161.971 -39.7183 92.6054 -60.8167 9.58609 -12.9659 162.631 3.9913 242.225 PRESSAVG: 64320 -26.9525 -35.7707 -15.1449 -43.3108 32.909 -22.2898 78.5018 -21.6986 17.0228 GPRESSAVG: 64320 -24.145 -30.2932 -18.7428 -49.7766 28.2903 -24.2702 81.1652 -20.3499 19.6792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64320 CPU: 168.521, 0.00284594/step Wall: 168.521, 0.00284594/step, 0.000379458 hours remaining, 200.816406 MB of memory in use. ENERGY: 64320 421.5606 1277.6306 1785.4347 65.4283 -255152.3294 28481.1934 89.5427 0.0000 18868.9896 -204162.5495 163.3503 -223031.5391 -204100.7765 162.9980 102.5042 137.9275 535161.3568 7.6597 7.9415 PRESSURE: 64360 -8.86439 23.3206 46.0736 7.22341 -99.2195 75.4038 82.5328 79.928 -73.7396 GPRESSURE: 64360 53.3553 87.9131 67.7675 -68.2421 -92.6419 -0.82771 99.9103 145.998 -32.6166 PRESSAVG: 64360 17.5908 23.5483 -6.6035 16.904 -61.4468 -64.8553 59.0306 -49.5881 80.8647 GPRESSAVG: 64360 14.4736 24.2349 -5.70967 16.5971 -58.7403 -62.2186 56.23 -53.5995 80.7692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64360 CPU: 168.623, 0.00255654/step Wall: 168.623, 0.00255654/step, 0.000312466 hours remaining, 201.019531 MB of memory in use. ENERGY: 64360 406.4146 1220.7546 1784.3093 59.3077 -254802.5200 28205.3065 86.9996 0.0000 18906.1828 -204133.2448 163.6723 -223039.4277 -204070.6061 162.6174 -60.6078 -23.9677 535507.7635 12.3362 12.1675 PRESSURE: 64400 -36.8999 100.739 -188.223 62.8506 -311.774 101.401 -183.696 44.3436 -218.06 GPRESSURE: 64400 18.7171 111.538 -180.579 -2.71187 -274.943 159.254 -143.806 25.9935 -207.549 PRESSAVG: 64400 210.737 19.8781 -15.3808 -5.93208 -157.027 109.093 13.2808 76.7207 -40.39 GPRESSAVG: 64400 211.545 19.5559 -19.0933 -3.57879 -155.56 111.775 17.3452 76.0489 -42.1057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64400 CPU: 168.725, 0.00253778/step Wall: 168.725, 0.00253778/step, 0.000281975 hours remaining, 201.019531 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: 64400 411.0198 1249.9887 1799.1774 64.4524 -254615.0082 28038.9101 91.9393 0.0000 18863.0794 -204096.4412 163.2991 -222959.5206 -204032.7032 163.1349 -188.9114 -154.5914 535737.8443 4.4398 4.6265 PRESSURE: 64440 50.6664 -71.3632 -42.2088 -20.5874 -111.279 38.1962 -39.4515 -1.04152 -110.906 GPRESSURE: 64440 85.6816 -58.7082 -66.4143 -33.548 -67.2173 30.4148 0.746141 -49.9066 -71.4944 PRESSAVG: 64440 84.4877 45.8794 -80.9267 53.807 -85.6123 -4.70391 -73.4214 -58.3516 -15.0185 GPRESSAVG: 64440 82.4635 45.3973 -77.3356 48.3858 -84.0419 -13.0054 -79.6141 -57.0127 -13.0801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64440 CPU: 168.827, 0.00254325/step Wall: 168.827, 0.00254325/step, 0.000254325 hours remaining, 201.019531 MB of memory in use. ENERGY: 64440 416.3763 1286.2284 1796.9913 61.0903 -254623.0140 28052.6888 89.5805 0.0000 18843.2917 -204076.7666 163.1278 -222920.0583 -204017.6015 163.0615 -57.1729 -17.6767 535240.5059 -5.3810 -4.8862 PRESSURE: 64480 -71.9172 43.6335 -16.5099 127.56 33.5519 -97.8847 -23.518 -72.5908 35.8209 GPRESSURE: 64480 -15.0374 82.6854 28.4708 59.5234 77.4434 -52.4357 -74.4271 -130.215 38.76 PRESSAVG: 64480 12.1067 -42.8522 -28.8693 39.6212 42.2734 -43.5374 -35.4108 -56.5618 -81.073 GPRESSAVG: 64480 19.2556 -44.5645 -22.1285 38.8493 38.8257 -39.5593 -34.6149 -62.6887 -84.8912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64480 CPU: 168.929, 0.00256083/step Wall: 168.929, 0.00256083/step, 0.000227629 hours remaining, 201.019531 MB of memory in use. ENERGY: 64480 389.7558 1231.5317 1800.0537 63.6931 -254709.1861 28128.8496 92.4699 0.0000 18891.4456 -204111.3866 163.5447 -223002.8322 -204051.9157 162.7663 -0.8481 33.7220 535011.1707 -8.8976 -8.9366 PRESSURE: 64520 89.1867 -77.9227 65.4328 -0.699942 100.65 71.0656 106.932 121.971 37.6592 GPRESSURE: 64520 108.596 -2.86158 118.725 4.97464 152.425 56.2466 84.0451 148.099 74.388 PRESSAVG: 64520 -4.57302 9.16346 -57.6421 81.8521 -6.9708 -70.8626 -40.6761 -21.0629 -33.7696 GPRESSAVG: 64520 -12.9692 13.2882 -68.197 86.9924 -4.59838 -72.559 -34.7295 -13.3099 -28.6823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64520 CPU: 169.031, 0.00255329/step Wall: 169.031, 0.00255329/step, 0.000198589 hours remaining, 201.019531 MB of memory in use. ENERGY: 64520 399.0630 1241.6201 1795.6502 62.9440 -254675.3769 28202.4503 90.6337 0.0000 18797.9908 -204085.0247 162.7357 -222883.0155 -204032.6590 162.9481 75.8319 111.8029 535230.0272 -15.1045 -15.4166 PRESSURE: 64560 -131.931 -59.5464 -226.356 -25.6948 30.9399 27.1477 -156.263 40.1696 38.6383 GPRESSURE: 64560 -65.4848 -73.6273 -189.471 -57.8252 25.4257 6.73877 -162.014 42.7688 90.2061 PRESSAVG: 64560 -65.6557 -75.5728 -23.9447 -10.5643 97.4089 -7.27971 34.595 31.8008 29.5538 GPRESSAVG: 64560 -63.2122 -80.4326 -21.3349 -19.3944 98.3922 -7.26911 35.575 27.7588 26.8273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64560 CPU: 169.133, 0.00253971/step Wall: 169.133, 0.00253971/step, 0.000169314 hours remaining, 201.019531 MB of memory in use. ENERGY: 64560 418.6850 1248.5025 1783.8978 75.0882 -254911.9830 28294.1513 85.1229 0.0000 18917.7809 -204088.7544 163.7727 -223006.5353 -204028.2363 163.2224 -20.7844 16.7156 535341.7549 20.4357 20.6691 PRESSURE: 64600 209.485 -156.635 43.1812 -168.019 178.506 198.942 184.352 160.721 -76.6319 GPRESSURE: 64600 242.922 -166.205 2.31729 -187.331 261.315 217.475 291.659 120.241 -87.4561 PRESSAVG: 64600 42.3389 -107.889 -81.1923 -98.6997 -48.709 9.36867 18.738 -9.51976 16.9018 GPRESSAVG: 64600 38.6359 -104.704 -79.2214 -90.3868 -49.5836 9.77185 15.124 -2.84319 20.7333 TIMING: 64600 CPU: 169.234, 0.00253807/step Wall: 169.234, 0.00253807/step, 0.000141004 hours remaining, 201.019531 MB of memory in use. ENERGY: 64600 403.5550 1267.0918 1795.7350 63.8576 -255055.7982 28517.3063 84.7812 0.0000 18820.9312 -204102.5401 162.9342 -222923.4713 -204042.9579 163.1627 103.7864 138.9272 535291.9344 3.5106 3.2618 PRESSURE: 64640 -21.843 -66.7912 -77.7865 -104.249 5.22774 -83.84 99.6071 -109.264 -47.5752 GPRESSURE: 64640 37.6647 -84.0342 -60.3099 -88.0737 22.0677 -58.7595 158.971 -143.821 -15.4754 PRESSAVG: 64640 -16.043 -130.099 -2.54796 -163.861 13.125 12.9295 165.639 -25.5984 -62.0037 GPRESSAVG: 64640 -11.8888 -134.524 -0.178271 -166.496 12.9415 17.7926 170.877 -28.9111 -66.1516 TIMING: 64640 CPU: 169.336, 0.00255165/step Wall: 169.336, 0.00255165/step, 0.000113407 hours remaining, 201.019531 MB of memory in use. ENERGY: 64640 419.0661 1253.6309 1792.2449 75.0221 -255001.0691 28390.8023 86.0596 0.0000 18890.1420 -204094.1013 163.5334 -222984.2433 -204034.6172 163.2889 -21.3968 14.7523 535383.8695 -21.6405 -21.6996 PRESSURE: 64680 257.399 -2.44217 -177.952 17.7365 137.311 141.27 -162.988 141.426 -4.58258 GPRESSURE: 64680 333.936 19.0196 -144.233 51.0066 164.238 125.928 -209.13 112.955 2.3115 PRESSAVG: 64680 88.3893 -25.6619 -78.4533 -40.1965 -45.2555 -6.9125 28.6861 -18.7352 -83.0288 GPRESSAVG: 64680 88.4077 -25.702 -81.8094 -36.639 -48.0106 -9.50987 25.3994 -13.2346 -79.4986 TIMING: 64680 CPU: 169.438, 0.00254853/step Wall: 169.438, 0.00254853/step, 8.49509e-05 hours remaining, 201.019531 MB of memory in use. ENERGY: 64680 396.6072 1235.4161 1793.5754 62.1642 -255015.9827 28455.6622 90.8188 0.0000 18884.0991 -204097.6396 163.4811 -222981.7388 -204037.5618 163.7085 130.0425 166.8286 535083.0373 -13.2983 -13.0338 PRESSURE: 64720 -333.391 41.5805 72.2239 113.242 -283.413 -84.0122 -82.4729 -81.9712 -349.901 GPRESSURE: 64720 -269.257 -8.30709 98.3159 133.429 -257.67 -144.328 -110.052 -100.066 -340.293 PRESSAVG: 64720 3.49984 -55.5099 -1.47982 -14.1388 -28.4916 -0.98894 -84.0672 4.76006 -56.3873 GPRESSAVG: 64720 2.37453 -49.0833 1.42423 -14.9133 -26.755 -2.75027 -89.576 -4.56201 -56.4404 TIMING: 64720 CPU: 169.541, 0.00256056/step Wall: 169.541, 0.00256056/step, 5.69013e-05 hours remaining, 201.019531 MB of memory in use. ENERGY: 64720 423.8726 1269.7483 1795.1153 68.6910 -254612.6485 27910.1954 94.8231 0.0000 18962.3803 -204087.8223 164.1588 -223050.2026 -204024.0878 163.4129 -322.2351 -289.0732 536199.5913 -27.1264 -26.9403 PRESSURE: 64760 73.4423 -125.356 -74.1433 -84.7922 119.73 48.6809 -280.766 43.0076 -203.584 GPRESSURE: 64760 118.28 -89.7358 -64.4316 -143.584 175.435 7.16493 -292.475 55.1061 -198.833 PRESSAVG: 64760 91.6559 -92.4119 11.4425 -35.6121 64.3653 46.3551 -180.055 36.414 -99.1932 GPRESSAVG: 64760 91.0692 -93.6293 7.01834 -35.8822 65.1386 41.4439 -173.533 46.1472 -98.7686 TIMING: 64760 CPU: 169.643, 0.00254919/step Wall: 169.643, 0.00254919/step, 2.83243e-05 hours remaining, 201.019531 MB of memory in use. ENERGY: 64760 405.1121 1255.8051 1814.0711 65.3138 -254905.5187 28294.4519 90.7042 0.0000 18981.2728 -203998.7878 164.3223 -222980.0606 -203934.3985 163.7732 -3.4707 31.6270 535444.7711 18.9427 19.1464 PRESSURE: 64800 236.987 -4.41339 -153.051 44.4635 158.268 8.74631 -283.831 -8.26154 -42.6327 GPRESSURE: 64800 290.865 -57.3032 -116.252 45.2914 172.823 -23.399 -314.459 9.08382 -3.58617 PRESSAVG: 64800 134.632 -69.7364 -45.7004 -32.3604 -15.1893 -5.17044 -222.282 -11.6563 -56.2312 GPRESSAVG: 64800 136.818 -74.1113 -52.0136 -33.5512 -16.4586 -4.45508 -218.407 -20.4313 -57.3962 TIMING: 64800 CPU: 169.744, 0.00253738/step Wall: 169.744, 0.00253738/step, 0 hours remaining, 201.019531 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: 64800 393.1713 1245.0210 1791.4019 69.0486 -255009.0879 28527.3359 89.8918 0.0000 18901.6320 -203991.5852 163.6329 -222893.2172 -203933.8284 163.5364 117.5406 153.3675 535168.2522 21.0704 20.9877 TCL: Setting parameter langevintemp to 167 TCL: Setting parameter langevinpistontemp to 167 TCL: Running for 600 steps PRESSURE: 64800 238.922 0.0912978 -156.761 48.9687 156.224 8.24866 -287.541 -8.759 -42.4426 GPRESSURE: 64800 290.335 -57.427 -116.334 45.168 172.886 -23.6226 -314.542 8.86043 -3.46306 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 393.1713 1245.0210 1791.4019 69.0486 -255009.0873 28527.3358 89.8918 0.0000 18901.0626 -203992.1542 163.6280 -222893.2168 -203932.9002 163.6280 117.5678 153.2525 535168.2522 117.5678 153.2525 PRESSURE: 64840 -9.73628 -194.476 -33.4079 -148.08 -305.446 3.78223 -76.9154 -39.7287 -289.386 GPRESSURE: 64840 0.86678 -142.855 2.15751 -150.904 -231.896 -6.74003 -135.581 0.117097 -275.196 PRESSAVG: 64840 151.884 -139.498 -90.9129 -77.1107 -48.3505 -16.4013 -168.981 -43.0234 -109.015 GPRESSAVG: 64840 149.102 -138.714 -89.7076 -74.6964 -46.6389 -14.2673 -169.962 -39.6072 -106.77 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64840 CPU: 169.852, 0.00254503/step Wall: 169.852, 0.00254503/step, 0.000395894 hours remaining, 201.019531 MB of memory in use. ENERGY: 64840 403.0544 1284.1195 1803.2512 71.2972 -254478.9390 27975.3819 97.1395 0.0000 18926.3862 -203918.3090 163.8472 -222844.6952 -203858.9754 163.8842 -201.5225 -168.7417 535866.7047 -1.8271 -1.4356 PRESSURE: 64880 119.216 -150.583 -62.6334 -122.651 -41.4437 54.8466 -42.1015 43.8194 -18.6487 GPRESSURE: 64880 168.941 -217.947 -52.5019 -61.6727 -19.9918 88.2012 -65.8785 23.6422 23.8961 PRESSAVG: 64880 191.049 -88.1216 -11.3812 -57.8267 -105.734 28.2883 -28.6917 -0.661571 -141.632 GPRESSAVG: 64880 190.673 -89.2539 -9.49785 -57.6869 -106.234 24.3142 -28.8069 2.68803 -141.721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64880 CPU: 169.954, 0.00254726/step Wall: 169.954, 0.00254726/step, 0.000367937 hours remaining, 201.019531 MB of memory in use. ENERGY: 64880 427.0572 1253.8246 1799.9531 67.4263 -254854.3490 28371.6551 93.2346 0.0000 18953.3691 -203887.8289 164.0808 -222841.1980 -203832.9774 164.0764 19.7077 57.6152 534483.9553 -18.7723 -19.0941 PRESSURE: 64920 -68.7341 -97.9395 -120.382 -97.6955 -202.784 98.1351 -64.9605 86.7605 -5.86726 GPRESSURE: 64920 -33.3438 -113.818 -135.439 -107.308 -161.996 34.0905 -74.9401 134.69 22.5188 PRESSAVG: 64920 75.1357 -55.3114 -21.8179 -39.811 -68.766 3.19903 18.6778 -6.9492 57.4575 GPRESSAVG: 64920 79.0856 -56.6746 -17.1596 -37.2307 -70.8145 8.7993 13.2466 -13.3645 54.427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64920 CPU: 170.055, 0.00253732/step Wall: 170.055, 0.00253732/step, 0.000338309 hours remaining, 201.019531 MB of memory in use. ENERGY: 64920 428.4135 1287.6761 1793.5364 66.3454 -254569.7779 28148.6253 86.1165 0.0000 18896.8763 -203862.1885 163.5917 -222759.0648 -203803.5182 163.9687 -92.4616 -57.6070 535195.4006 21.2757 20.8994 PRESSURE: 64960 108.616 89.9481 109 96.3379 224.053 -82.6609 153.821 -119.316 64.2788 GPRESSURE: 64960 170.379 108.511 234.616 55.12 225.766 -132.958 111.518 -113.995 96.9397 PRESSAVG: 64960 10.3545 -39.148 -82.8291 -41.6345 9.33772 -53.5143 -35.4234 -73.9756 18.3895 GPRESSAVG: 64960 13.5394 -41.2836 -80.1419 -41.6598 11.8133 -60.687 -34.7665 -70.5769 13.5978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64960 CPU: 170.156, 0.00253419/step Wall: 170.156, 0.00253418/step, 0.000309734 hours remaining, 201.019531 MB of memory in use. ENERGY: 64960 409.2516 1243.8064 1807.9001 76.2365 -255012.8277 28542.2539 91.2936 0.0000 19059.4571 -203782.6286 164.9992 -222842.0856 -203726.4736 164.3169 132.3161 164.3613 534350.1693 12.6939 12.9835 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES PRESSURE: 65000 -113.097 -22.7633 -157.463 17.2919 -76.1665 20.0757 -74.1672 -19.4168 84.4362 GPRESSURE: 65000 -57.3267 -34.8112 -147.306 33.1631 -49.2219 71.4715 -63.2996 -14.4862 115.64 PRESSAVG: 65000 -5.0262 -37.1522 101.789 -15.4074 -98.6596 -12.9143 162.463 -55.2783 75.7114 GPRESSAVG: 65000 -8.42289 -27.5141 99.0463 -22.6098 -99.5455 -7.0106 162.853 -60.6504 79.7101 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65000 CPU: 170.382, 0.00564493/step Wall: 170.382, 0.00564493/step, 0.000627215 hours remaining, 201.144531 MB of memory in use. ENERGY: 65000 416.3927 1282.3304 1804.6899 77.5519 -254514.9007 28103.1227 85.3812 0.0000 19033.7579 -203711.6741 164.7767 -222745.4320 -203655.4646 164.7944 -34.9425 3.0304 535068.9780 -9.3248 -9.4194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65040 62.9448 -97.8938 22.0919 -26.5242 -73.5092 0.297684 141.478 -30.1868 -152.576 GPRESSURE: 65040 145.408 -8.00429 34.1268 -115.861 -64.2235 -29.0169 191.961 -22.7095 -134.116 PRESSAVG: 65040 127.311 -152.123 -13.1508 -98.8981 -106.645 -58.6616 88.556 -97.2768 -43.9279 GPRESSAVG: 65040 128.839 -155.364 -17.1787 -102.342 -111.737 -54.0144 89.3682 -96.1565 -40.7768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65040 CPU: 170.491, 0.00270921/step Wall: 170.491, 0.00270921/step, 0.000270921 hours remaining, 201.144531 MB of memory in use. ENERGY: 65040 408.0501 1283.3149 1802.9497 68.3776 -254446.2062 28067.2266 84.5155 0.0000 19038.7047 -203693.0671 164.8195 -222731.7718 -203635.1035 164.4330 -54.3802 -17.6441 535453.4021 -7.7539 -7.8917 PRESSURE: 65080 176.284 -70.3266 -20.3179 26.9619 -183.491 -11.256 109.359 -3.06364 -50.538 GPRESSURE: 65080 200.491 -23.1624 13.3149 -32.4821 -149.533 -49.5264 127.449 23.0833 -6.2834 PRESSAVG: 65080 145.876 -8.83843 34.7627 81.5308 -108.905 -16.6777 164.125 -24.2751 5.79419 GPRESSAVG: 65080 146.339 -9.62153 36.0445 86.5291 -102.951 -18.6735 166.519 -30.5646 -1.91369 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65080 CPU: 170.592, 0.00254091/step Wall: 170.592, 0.00254091/step, 0.000225858 hours remaining, 201.347656 MB of memory in use. ENERGY: 65080 420.6505 1279.1287 1806.6431 67.6783 -254516.7022 28082.7180 89.1565 0.0000 19061.6017 -203709.1254 165.0178 -222770.7272 -203651.4768 164.8990 -19.2483 14.8917 535015.9706 14.2551 13.8246 PRESSURE: 65120 196.834 -47.2144 -41.8785 53.2652 6.96459 -94.4894 51.4322 -68.9236 139.794 GPRESSURE: 65120 221.41 -120.716 7.12544 42.2814 82.9021 -104.783 72.2263 -103.674 141.001 PRESSAVG: 65120 144.207 -110.627 36.2591 -7.34778 -158.31 -19.4824 157.621 -3.42527 1.0822 GPRESSAVG: 65120 138.783 -114.951 33.3658 -3.26548 -157.807 -17.9323 164.1 5.97598 5.25457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65120 CPU: 170.694, 0.00255556/step Wall: 170.694, 0.00255556/step, 0.000198766 hours remaining, 201.347656 MB of memory in use. ENERGY: 65120 417.4872 1292.4015 1782.2477 68.3940 -254770.3160 28361.8574 84.2883 0.0000 19071.8623 -203691.7774 165.1066 -222763.6397 -203634.4859 164.5543 114.5309 148.4377 534260.3872 -4.3401 -4.5897 PRESSURE: 65160 83.5184 -126.947 -2.02088 -72.3142 30.3472 33.707 -0.215413 94.6541 -92.9668 GPRESSURE: 65160 122.309 -200.682 45.4759 -3.69014 90.332 8.47585 -58.7818 96.1851 -76.1362 PRESSAVG: 65160 139.504 -47.3922 11.9539 27.9996 4.05391 70.5794 61.0127 119.003 -86.0845 GPRESSAVG: 65160 143.538 -45.4963 15.4743 25.8193 2.86403 65.4115 47.242 115.372 -89.2424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65160 CPU: 170.796, 0.00254024/step Wall: 170.796, 0.00254024/step, 0.000169349 hours remaining, 201.347656 MB of memory in use. ENERGY: 65160 411.3433 1274.5112 1794.6034 75.2973 -254634.5491 28206.7027 80.8732 0.0000 19116.6629 -203674.5551 165.4944 -222791.2180 -203613.6876 165.1237 6.9663 45.5015 534698.2320 19.1578 19.0532 PRESSURE: 65200 -149.517 -63.6329 -52.6647 -30.465 -225.285 170.592 -45.3263 202.537 -25.5249 GPRESSURE: 65200 -115.005 -125.572 38.6274 38.1556 -181.206 209.001 -5.10829 240.901 -8.60366 PRESSAVG: 65200 78.9169 -37.4974 62.8609 6.667 -12.5347 4.91589 55.5683 60.413 50.3383 GPRESSAVG: 65200 73.0155 -34.3848 68.5763 5.00778 -12.9469 7.88624 60.7419 65.3008 56.5524 TIMING: 65200 CPU: 170.898, 0.00254537/step Wall: 170.898, 0.00254537/step, 0.000141409 hours remaining, 201.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65200 387.9269 1300.1539 1793.2701 63.6622 -254238.5960 27973.6743 86.2762 0.0000 18997.1164 -203636.5160 164.4595 -222633.6324 -203577.3475 164.6419 -133.4426 -101.6048 535035.2689 38.9068 38.8737 PRESSURE: 65240 27.2004 64.3777 20.0566 81.3983 -96.5427 53.1372 56.1806 52.1147 -209.716 GPRESSURE: 65240 95.7834 11.7491 -26.5624 89.5903 -108.983 7.68391 28.3287 109.99 -153.949 PRESSAVG: 65240 36.1191 -9.02953 16.5598 6.24354 -33.6003 80.3712 40.6613 82.2086 -60.1833 GPRESSAVG: 65240 38.1153 -13.1297 11.5773 10.901 -33.4427 76.2455 39.9911 83.86 -61.7779 TIMING: 65240 CPU: 171, 0.00255015/step Wall: 171, 0.00255015/step, 0.00011334 hours remaining, 201.347656 MB of memory in use. ENERGY: 65240 417.1736 1282.5269 1781.3506 69.1404 -254187.9114 27979.2791 86.7559 0.0000 18973.3220 -203598.3627 164.2535 -222571.6847 -203539.0024 164.5429 -93.0195 -55.7161 534963.3902 -19.2215 -19.0351 PRESSURE: 65280 -67.306 -110.634 -117.871 5.10019 -159.625 3.57603 -93.5255 47.554 -112.303 GPRESSURE: 65280 -2.82324 -158.329 -108.336 -48.8305 -124.65 12.9378 -6.47329 48.0257 -110.893 PRESSAVG: 65280 25.3672 -69.1118 -18.9572 9.35168 8.24292 119.026 11.2312 143.602 -15.3501 GPRESSAVG: 65280 29.5249 -66.9437 -13.1695 9.44286 4.29728 123.362 13.8636 138.338 -15.9741 TIMING: 65280 CPU: 171.102, 0.00256545/step Wall: 171.102, 0.00256545/step, 8.55151e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 65280 427.6717 1285.9695 1790.7689 68.8226 -254258.7304 27943.6370 89.4187 0.0000 19051.0195 -203601.4225 164.9261 -222652.4420 -203541.7750 165.3300 -113.0779 -79.4553 535805.1290 6.0867 5.9493 PRESSURE: 65320 161.774 -18.3596 82.5926 27.7921 -118.155 92.3477 72.5255 101.616 245.49 GPRESSURE: 65320 207.54 -35.1737 2.59753 56.4015 -42.5545 -6.18651 92.5348 156.561 237.429 PRESSAVG: 65320 82.8393 -38.3065 2.01069 47.4343 -123.221 -6.32466 9.34585 30.2968 47.2448 GPRESSAVG: 65320 88.0048 -34.5224 -0.783076 42.2043 -126.226 -9.83086 10.0926 25.8413 45.4085 TIMING: 65320 CPU: 171.204, 0.00254691/step Wall: 171.204, 0.00254691/step, 5.65979e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 65320 406.6103 1294.8421 1786.9664 63.0387 -254471.4160 28232.9669 93.1742 0.0000 18992.4341 -203601.3834 164.4190 -222593.8175 -203542.5218 165.2743 96.3697 134.1384 535350.7750 2.2877 2.3958 PRESSURE: 65360 230.074 -8.64516 129.628 -90.9534 13.7984 87.64 166.696 35.2261 -97.5452 GPRESSURE: 65360 263.866 -45.4953 92.2731 -62.3594 45.7437 115.839 212.709 51.5619 -60.9863 PRESSAVG: 65360 125.773 -24.6174 5.10273 -48.0747 -94.1797 17.7883 24.5352 -7.21745 -83.7725 GPRESSAVG: 65360 124.853 -28.8315 -0.296464 -46.6346 -87.7285 21.6907 14.4471 5.63114 -90.1432 TIMING: 65360 CPU: 171.306, 0.00254263/step Wall: 171.306, 0.00254263/step, 2.82514e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 65360 427.6693 1274.2932 1787.5024 57.9474 -254520.2999 28231.4160 90.7753 0.0000 19040.8157 -203609.8805 164.8378 -222650.6962 -203555.0176 165.2976 48.7758 82.8745 535212.1631 -17.3931 -17.6730 PRESSURE: 65400 -186.151 -40.4456 23.8515 -171.243 -390.336 186.021 58.1243 123.152 -66.427 GPRESSURE: 65400 -154.008 -21.9627 42.1631 -230.754 -386.913 214.348 29.5425 70.4907 7.9188 PRESSAVG: 65400 207.774 -45.5297 8.69785 -156.664 -164.074 39.8194 40.02 -22.2423 30.4316 GPRESSAVG: 65400 199.743 -46.4365 15.0621 -149.32 -165.067 40.9287 40.2792 -25.8043 39.2614 TIMING: 65400 CPU: 171.408, 0.0025431/step Wall: 171.408, 0.0025431/step, 0 hours remaining, 201.347656 MB of memory in use. ENERGY: 65400 401.9150 1276.2402 1806.7540 68.4312 -254254.9689 27936.0014 87.7599 0.0000 19107.8526 -203570.0147 165.4181 -222677.8673 -203504.4701 164.9210 -214.3047 -177.6673 536023.7654 24.7105 24.6460 TCL: Setting parameter langevintemp to 168 TCL: Setting parameter langevinpistontemp to 168 TCL: Running for 600 steps PRESSURE: 65400 -185.199 -40.17 22.242 -170.968 -386.697 189.03 56.5148 126.161 -66.7253 GPRESSURE: 65400 -153.469 -22.0911 41.9566 -230.882 -386.778 214.508 29.3359 70.6502 8.26731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 65400 401.9150 1276.2402 1806.7540 68.4312 -254254.9691 27936.0013 87.7599 0.0000 19107.2804 -203570.5873 165.4132 -222677.8677 -203510.8176 165.4132 -212.8739 -177.3268 536023.7654 -212.8739 -177.3268 PRESSURE: 65440 -21.8098 -153.323 74.5676 -279.83 -95.7652 -120.494 145.22 -171.717 38.549 GPRESSURE: 65440 28.2436 -128.718 -30.3221 -258.261 -82.9365 -113.763 227.943 -128.843 84.9652 PRESSAVG: 65440 11.9965 -78.8564 10.0415 -199.652 -28.0873 -37.6877 63.9713 -90.0161 -24.2614 GPRESSAVG: 65440 13.2479 -76.2195 5.48822 -202.808 -25.5102 -42.1195 66.4084 -83.607 -28.3652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65440 CPU: 171.516, 0.00254939/step Wall: 171.516, 0.00254939/step, 0.000396572 hours remaining, 201.347656 MB of memory in use. ENERGY: 65440 419.1693 1268.3942 1788.8579 63.6384 -254414.2159 28171.4402 87.0850 0.0000 19043.4305 -203572.2005 164.8604 -222615.6309 -203513.0866 165.1602 -26.3420 10.0908 534997.4542 -13.4507 -13.5425 PRESSURE: 65480 175.619 43.3864 89.9004 -48.7224 146.957 32.9174 160.977 -17.4355 -24.3896 GPRESSURE: 65480 269.774 53.2941 67.2714 -43.2094 145.616 28.526 137.851 -13.5153 -14.8724 PRESSAVG: 65480 30.934 -58.8567 17.9351 -175.857 58.3154 6.20426 93.7191 -46.8568 -54.5035 GPRESSAVG: 65480 34.4521 -59.1082 18.2381 -179.468 55.5035 9.74359 97.7295 -58.0272 -55.7309 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65480 CPU: 171.617, 0.00254016/step Wall: 171.617, 0.00254016/step, 0.000366911 hours remaining, 201.347656 MB of memory in use. ENERGY: 65480 407.9640 1283.0870 1773.0603 68.3257 -254330.4427 28112.9451 87.0599 0.0000 19088.5317 -203509.4690 165.2509 -222598.0007 -203454.5286 164.9638 99.3956 133.5059 534714.4157 11.5820 11.4082 PRESSURE: 65520 -51.1212 -186.59 -43.2564 -199.692 -27.1984 -0.441522 62.921 16.2489 -143.493 GPRESSURE: 65520 -9.18638 -208.17 -54.1426 -143.312 23.1279 -20.2296 78.4754 5.59108 -123.032 PRESSAVG: 65520 113.04 -132.145 -15.1997 -190.32 -5.29791 36.5139 65.5181 11.8501 -91.1286 GPRESSAVG: 65520 108.931 -133.352 -16.4376 -196.389 -1.02969 30.5227 59.4004 14.6889 -91.1585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65520 CPU: 171.719, 0.00255091/step Wall: 171.719, 0.00255091/step, 0.000340121 hours remaining, 201.347656 MB of memory in use. ENERGY: 65520 405.9095 1252.3855 1802.9804 66.7964 -254209.7878 27970.0765 83.3573 0.0000 19123.7665 -203504.5158 165.5559 -222628.2823 -203442.6595 165.1700 -73.9376 -36.3634 534951.3007 5.5378 5.5808 PRESSURE: 65560 215.168 102.654 -76.6137 144.707 -30.6661 115.334 37.5272 142.646 37.3565 GPRESSURE: 65560 234.455 86.3568 -75.0572 91.5443 -13.1736 141.069 21.3328 164.494 102.354 PRESSAVG: 65560 116.974 -4.29869 -34.0816 25.5909 -2.30918 -6.71619 80.2944 25.6162 -89.005 GPRESSAVG: 65560 113.697 -3.52646 -28.0764 28.7987 -0.287746 0.300528 82.3755 23.948 -88.0155 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65560 CPU: 171.821, 0.00255259/step Wall: 171.821, 0.00255259/step, 0.000311983 hours remaining, 201.347656 MB of memory in use. ENERGY: 65560 428.9557 1236.3325 1797.0121 62.8247 -254430.7443 28203.2522 78.0539 0.0000 19126.4239 -203497.8892 165.5789 -222624.3131 -203436.2558 165.3490 73.9529 107.8787 534677.8319 8.5531 8.4645 PRESSURE: 65600 13.2159 -67.8613 47.9567 -46.338 -154.738 -87.6324 137.024 -29.39 -235.631 GPRESSURE: 65600 35.1041 -152.295 18.6846 80.6641 -83.6822 -108.395 116.776 -0.148 -220.893 PRESSAVG: 65600 67.2784 -4.40925 -28.9763 22.6524 -70.7242 -34.334 71.324 6.81 -16.5682 GPRESSAVG: 65600 70.1466 -10.4061 -33.492 28.7549 -74.3315 -33.9013 71.8792 7.42649 -15.6291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65600 CPU: 171.923, 0.00255033/step Wall: 171.923, 0.00255033/step, 0.00028337 hours remaining, 201.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65600 404.2672 1260.1747 1792.2972 65.8985 -254385.7242 28014.0347 82.7393 0.0000 19310.1334 -203456.1792 167.1693 -222766.3125 -203397.9006 166.0367 -125.7174 -89.8238 535324.6421 -6.6714 -6.6047 PRESSURE: 65640 82.9459 -10.2449 -56.0576 12.4684 -101.716 44.0325 -10.4613 97.6092 -216.269 GPRESSURE: 65640 121.071 -4.24373 -31.8345 -21.8183 -97.198 39.1405 8.27218 74.042 -146.929 PRESSAVG: 65640 141.217 -71.0844 -34.7094 -58.7269 4.57046 19.8587 32.5267 86.6999 -123.244 GPRESSAVG: 65640 139.381 -63.3563 -28.8167 -61.9486 1.94159 9.48935 27.1362 91.8269 -118.553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65640 CPU: 172.025, 0.00254219/step Wall: 172.025, 0.00254219/step, 0.000254219 hours remaining, 201.347656 MB of memory in use. ENERGY: 65640 404.2252 1289.4871 1799.0199 70.5346 -254354.2100 28142.2747 86.9184 0.0000 19106.7429 -203455.0072 165.4085 -222561.7501 -203395.8622 165.7795 -78.3464 -41.0187 535898.5777 7.5143 7.5898 PRESSURE: 65680 239.147 -91.5517 -65.1016 -44.0066 -76.0829 -101.125 -69.2439 -101.122 52.6215 GPRESSURE: 65680 309.29 -49.4617 -48.9935 -79.2157 -66.6572 -157.335 -45.8072 -143.606 74.051 PRESSAVG: 65680 109.78 -62.0157 -1.12385 -34.9072 -43.1403 -65.2769 20.9113 -40.6413 -102.096 GPRESSAVG: 65680 111.55 -57.2273 -6.05834 -41.3392 -44.9194 -62.62 29.231 -44.0519 -102.173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65680 CPU: 172.126, 0.00253734/step Wall: 172.126, 0.00253734/step, 0.000225541 hours remaining, 201.347656 MB of memory in use. ENERGY: 65680 417.7294 1242.1352 1788.6783 66.6716 -254600.5645 28293.3579 85.9904 0.0000 19192.3868 -203513.6148 166.1500 -222706.0016 -203453.4314 165.7213 71.8951 105.5614 535138.4034 -11.8187 -11.8473 PRESSURE: 65720 -98.1598 -92.8525 -13.8362 -4.89699 -298.879 17.5163 -75.6349 -35.024 -269.377 GPRESSURE: 65720 -57.4976 -98.5085 30.5137 -7.9642 -259.708 66.4922 -149.147 -44.9979 -239.82 PRESSAVG: 65720 247.615 -65.6966 -49.629 0.391687 -102.749 8.95636 -75.3648 -21.9337 -196.987 GPRESSAVG: 65720 247.828 -75.4483 -51.1938 8.92723 -98.5002 5.04744 -79.6915 -21.7318 -200.665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65720 CPU: 172.228, 0.00254055/step Wall: 172.228, 0.00254055/step, 0.000197598 hours remaining, 201.347656 MB of memory in use. ENERGY: 65720 415.8154 1258.5826 1792.3657 68.6877 -253833.6506 27640.2423 84.2537 0.0000 19108.7313 -203464.9718 165.4258 -222573.7031 -203409.7856 165.2645 -222.1385 -185.6754 536147.0321 -17.3734 -17.1123 PRESSURE: 65760 92.0718 -100.171 -12.3084 -28.8512 -24.0612 95.0204 -43.8698 62.7013 1.1874 GPRESSURE: 65760 115.02 -100.302 6.79106 32.8459 20.2898 105.069 12.1266 120.271 35.9569 PRESSAVG: 65760 224.799 -91.4323 -26.6553 6.48177 -123.947 48.457 -78.6901 8.85819 -73.9355 GPRESSAVG: 65760 224.149 -89.8215 -30.9355 3.36951 -122.015 49.7236 -73.5583 11.6741 -74.9997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65760 CPU: 172.33, 0.00254575/step Wall: 172.33, 0.00254575/step, 0.000169717 hours remaining, 201.347656 MB of memory in use. ENERGY: 65760 417.0089 1257.6485 1792.8732 65.7465 -254289.3708 28117.8593 90.2143 0.0000 19151.2808 -203396.7392 165.7941 -222548.0200 -203340.9510 165.6570 23.0660 57.0888 534964.4476 8.9722 9.0448 PRESSURE: 65800 -165.919 -60.1635 149.177 -72.334 -331.957 -2.62446 79.8313 -9.92263 -221.597 GPRESSURE: 65800 -158.635 -7.98073 98.9591 -59.0269 -248.931 -75.2478 70.4953 6.0177 -199.91 PRESSAVG: 65800 74.0816 -36.3521 11.823 -20.935 -8.81711 4.49345 -41.1924 -19.4832 -71.1395 GPRESSAVG: 65800 70.1658 -39.1112 18.5458 -20.6688 -6.14033 13.1794 -49.025 -21.3882 -69.5474 TIMING: 65800 CPU: 172.432, 0.00254707/step Wall: 172.432, 0.00254707/step, 0.000141504 hours remaining, 201.347656 MB of memory in use. ENERGY: 65800 437.6943 1267.2645 1793.3016 67.6057 -254050.6538 27856.5473 91.5042 0.0000 19158.9843 -203377.7518 165.8608 -222536.7361 -203319.5275 165.8892 -239.8242 -202.4920 535689.5125 -1.9583 -1.8406 PRESSURE: 65840 146.581 -105.272 50.9732 -117.059 -211.074 -91.4294 16.9461 -88.0456 -109.949 GPRESSURE: 65840 194.682 -138.979 60.9768 -155.415 -181.334 -142.415 14.2708 -109.108 -83.4675 PRESSAVG: 65840 89.6237 -4.9061 38.6367 -19.3944 -164.985 -73.0888 -14.8641 -70.0635 55.7707 GPRESSAVG: 65840 91.3122 -7.65865 34.6739 -16.8494 -167.698 -75.1409 -9.67864 -70.1091 56.8515 TIMING: 65840 CPU: 172.534, 0.00255218/step Wall: 172.534, 0.00255218/step, 0.00011343 hours remaining, 201.347656 MB of memory in use. ENERGY: 65840 402.2154 1297.9041 1779.3469 62.7733 -254321.8885 28147.8513 90.2426 0.0000 19169.5795 -203371.9755 165.9525 -222541.5549 -203312.2976 166.2298 -58.1474 -23.3732 535379.6490 -6.5300 -6.5113 PRESSURE: 65880 -82.672 149.664 165.032 123.15 9.01585 51.742 203.84 0.957126 13.7768 GPRESSURE: 65880 -12.7427 132.361 165.108 176.311 33.9629 39.4965 186.704 -8.63404 28.8123 PRESSAVG: 65880 133.695 -50.0198 91.6396 -72.0685 -93.9383 -23.7954 99.2512 -44.6947 -17.2149 GPRESSAVG: 65880 137.265 -44.4165 98.7754 -73.8734 -99.4568 -21.4998 96.5569 -49.2423 -16.1734 TIMING: 65880 CPU: 172.636, 0.00255194/step Wall: 172.636, 0.00255194/step, 8.50646e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 65880 411.6054 1316.1037 1792.3823 69.2240 -254481.1924 28192.7753 86.3898 0.0000 19226.4282 -203386.2836 166.4447 -222612.7118 -203328.3837 166.1640 -19.9598 16.6775 535422.4795 7.5138 7.2116 PRESSURE: 65920 25.4451 70.8246 -64.252 110.742 -12.7939 -30.8429 -27.3438 -51.2815 11.993 GPRESSURE: 65920 61.7513 88.6958 -6.67217 88.0939 6.11656 -81.2037 -12.2295 -12.204 50.2283 PRESSAVG: 65920 -47.8855 10.1178 38.6324 16.9954 -39.9025 37.466 76.7989 -2.22742 49.7898 GPRESSAVG: 65920 -48.4344 10.7557 25.1278 9.25862 -36.2162 34.7801 85.2175 4.21323 47.7468 TIMING: 65920 CPU: 172.738, 0.00254945/step Wall: 172.738, 0.00254945/step, 5.66546e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 65920 402.7363 1305.0182 1784.3653 65.4001 -254131.3885 27938.7475 95.8696 0.0000 19178.5703 -203360.6812 166.0304 -222539.2515 -203298.0983 166.3158 8.2147 39.3654 535259.7679 -12.6661 -12.3012 PRESSURE: 65960 194.121 -64.3473 44.3686 1.30598 79.3728 96.6708 59.2755 104.211 89.5206 GPRESSURE: 65960 211.528 -77.4079 19.5394 90.1619 140.532 67.9581 85.6351 140.415 126.466 PRESSAVG: 65960 -15.9171 5.41231 75.6371 67.7581 -6.91779 44.4478 98.69 41.3356 -28.5336 GPRESSAVG: 65960 -14.7745 -1.33219 89.1842 71.765 -7.16967 53.619 89.3327 31.3007 -30.4112 TIMING: 65960 CPU: 172.84, 0.00254129/step Wall: 172.84, 0.00254129/step, 2.82366e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 65960 437.8646 1259.8949 1801.4299 71.8902 -254424.9899 28304.4747 85.6856 0.0000 19188.2415 -203275.5086 166.1141 -222463.7501 -203217.2314 165.9199 121.0047 159.5087 534469.4183 -17.1228 -17.4518 PRESSURE: 66000 -113.659 -78.7067 -49.1388 -42.2838 -256.888 11.8089 3.22144 27.7997 -57.8206 GPRESSURE: 66000 -76.9287 -61.3957 -83.7418 -67.662 -205.567 -9.96105 11.6707 98.3154 -39.6038 PRESSAVG: 66000 108.068 -136.755 -29.8133 -83.9737 -77.9986 9.36131 3.51731 23.1067 -6.58783 GPRESSAVG: 66000 107.889 -136.288 -31.2717 -78.9548 -76.8301 4.984 12.0195 32.3505 -7.34726 TIMING: 66000 CPU: 172.943, 0.00257852/step Wall: 172.943, 0.00257852/step, 0 hours remaining, 201.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66000 422.4429 1282.3900 1806.7239 71.0963 -253930.8978 27781.4826 83.6802 0.0000 19219.9828 -203263.0991 166.3889 -222483.0819 -203203.1936 166.6831 -142.7894 -107.3663 535365.8403 7.8272 7.9038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES 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 -112.702 -78.6387 -50.4634 -42.2161 -255.952 9.93093 1.89668 25.9214 -54.2424 GPRESSURE: 66000 -76.4489 -61.6589 -84.3045 -67.9255 -205.788 -9.95071 11.1079 98.3254 -39.2957 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 422.4429 1282.3900 1806.7239 71.0963 -253930.8982 27781.4825 83.6802 0.0000 19219.4126 -203263.6698 166.3839 -222483.0824 -203205.8701 166.3839 -140.9652 -107.1776 535365.8403 -140.9652 -107.1776 PRESSURE: 66040 187.142 15.2084 98.6615 14.428 14.2979 2.70516 192.181 16.8512 138.938 GPRESSURE: 66040 281.648 18.0675 34.4252 46.9048 -15.0916 -87.2522 134.898 63.1048 176.647 PRESSAVG: 66040 99.7384 -92.4904 44.6047 -67.8211 -79.133 -3.3437 115.291 8.73372 0.591956 GPRESSAVG: 66040 97.3746 -91.4606 34.8297 -69.9293 -77.0091 -10.4557 113.113 6.53312 -0.92449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66040 CPU: 173.112, 0.00254232/step Wall: 173.112, 0.00254233/step, 0.000395473 hours remaining, 201.347656 MB of memory in use. ENERGY: 66040 426.3959 1287.4677 1794.8157 68.2876 -254501.7082 28376.4504 83.8236 0.0000 19212.0021 -203252.4651 166.3198 -222464.4672 -203194.3602 166.6485 113.4591 147.7345 534682.4306 7.0658 6.4803 PRESSURE: 66080 -52.6326 -21.2818 -76.9653 -45.5635 -131.962 -104.116 30.6755 -107.928 6.88556 GPRESSURE: 66080 -46.1664 -26.1979 -117.258 -31.6796 -78.407 -48.5129 39.8842 -85.338 49.0911 PRESSAVG: 66080 13.0432 -39.8992 38.6744 -50.4376 -55.9241 -63.2504 154.911 -51.801 20.4686 GPRESSAVG: 66080 12.9898 -35.0097 36.0555 -41.4209 -58.3616 -61.8369 153.348 -48.7963 23.1916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66080 CPU: 173.213, 0.00253688/step Wall: 173.213, 0.00253688/step, 0.000366438 hours remaining, 201.347656 MB of memory in use. ENERGY: 66080 391.9342 1306.5628 1793.7329 69.0871 -254118.6874 28048.2695 90.5779 0.0000 19175.1641 -203243.3589 166.0009 -222418.5230 -203182.0868 166.7082 -59.2362 -25.1608 536073.2006 -7.4708 -7.3934 PRESSURE: 66120 -68.7592 36.1584 71.0256 1.25979 -206.819 62.9994 104.611 24.7467 -6.34296 GPRESSURE: 66120 -28.7493 85.9215 159.462 -19.0898 -190.132 20.5581 104.171 -2.85611 29.2161 PRESSAVG: 66120 37.7252 -23.9655 -16.5685 -59.5271 -95.3389 -23.9046 59.6963 -46.2803 -15.652 GPRESSAVG: 66120 36.2845 -30.2213 -7.28461 -68.8044 -93.7457 -23.7445 57.1519 -49.6102 -15.82 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66120 CPU: 173.315, 0.00254816/step Wall: 173.315, 0.00254816/step, 0.000339755 hours remaining, 201.347656 MB of memory in use. ENERGY: 66120 407.1420 1276.7450 1793.9272 62.0273 -254141.0876 28062.7299 95.5189 0.0000 19213.0267 -203229.9705 166.3286 -222442.9973 -203172.0502 166.4906 -93.9736 -63.2217 535676.3531 -24.4219 -24.4271 PRESSURE: 66160 -285.782 -60.7994 77.8919 -120.054 -143.522 -110.975 47.7302 -140.375 -127.721 GPRESSURE: 66160 -201.473 -62.6604 54.8445 -169.491 -111.572 -161.498 57.1928 -74.5868 -135.586 PRESSAVG: 66160 115.73 -35.7138 -44.7838 -84.6344 -49.8988 -2.17889 -52.0885 -41.8292 -39.0788 GPRESSAVG: 66160 117.683 -32.8103 -49.5515 -87.6219 -53.6371 -2.43579 -54.0498 -44.578 -36.1886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66160 CPU: 173.417, 0.00254443/step Wall: 173.417, 0.00254442/step, 0.000310985 hours remaining, 201.347656 MB of memory in use. ENERGY: 66160 422.1328 1274.3018 1780.4611 71.5338 -253842.4741 27761.8988 90.7347 0.0000 19208.8167 -203232.5944 166.2922 -222441.4110 -203174.4397 166.5075 -185.6749 -149.5438 535888.9469 8.9173 9.2856 PRESSURE: 66200 -174.212 -69.612 -96.79 -108.772 -128.915 48.9099 -116.069 10.82 -203.177 GPRESSURE: 66200 -135.556 -155.87 -143.895 -32.8517 -107.075 72.6842 -127.032 2.39085 -176.381 PRESSAVG: 66200 -116.036 -63.6657 -13.5017 -107.137 72.0349 -12.4625 -38.4095 -44.3849 28.2769 GPRESSAVG: 66200 -112.751 -59.5836 -10.5721 -110.74 73.2423 -15.2984 -31.5584 -34.0864 23.1129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66200 CPU: 173.518, 0.00253767/step Wall: 173.518, 0.00253767/step, 0.000281963 hours remaining, 201.347656 MB of memory in use. ENERGY: 66200 425.8434 1296.3220 1805.2286 61.9522 -254102.6515 27895.8419 88.8000 0.0000 19273.4760 -203255.1875 166.8520 -222528.6635 -203197.2566 166.7385 -168.7679 -139.6708 535471.6975 -5.2413 -5.4654 PRESSURE: 66240 202.651 -81.0495 -76.4494 -99.954 72.0233 -6.16652 -56.5455 -60.0566 -9.44845 GPRESSURE: 66240 195.95 -68.774 -76.1774 -76.4449 114.149 -67.4428 -102.844 -63.9309 62.2717 PRESSAVG: 66240 37.2386 -68.3576 -16.4762 -96.9302 -12.1016 -25.0057 -22.9544 -70.5162 18.1957 GPRESSAVG: 66240 30.8422 -76.0685 -15.4129 -85.6811 -10.7503 -20.3414 -22.4598 -82.4643 23.4025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66240 CPU: 173.62, 0.00254784/step Wall: 173.62, 0.00254784/step, 0.000254784 hours remaining, 201.347656 MB of memory in use. ENERGY: 66240 401.4605 1291.1858 1791.1294 73.4300 -254372.8068 28197.3426 83.9564 0.0000 19313.9531 -203220.3490 167.2024 -222534.3021 -203164.0428 167.1599 88.4085 124.1233 535217.3794 14.4442 14.4981 PRESSURE: 66280 97.045 38.5267 -47.3813 -9.75037 22.5229 -64.1753 72.4802 -60.3998 29.4758 GPRESSURE: 66280 99.6272 73.0951 -95.4821 4.43476 56.3341 -49.5889 88.7621 -108.805 88.4252 PRESSAVG: 66280 167.585 -69.5526 -48.153 -100.929 -71.1296 17.2382 24.2302 -4.16491 -111.857 GPRESSAVG: 66280 169.188 -63.6938 -39.7899 -102.13 -68.012 4.87688 17.0458 7.86239 -116.715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66280 CPU: 173.723, 0.00255945/step Wall: 173.723, 0.00255944/step, 0.000227506 hours remaining, 201.347656 MB of memory in use. ENERGY: 66280 402.8459 1292.6391 1810.2810 60.9285 -254078.1158 27970.1370 91.0044 0.0000 19258.3366 -203191.9433 166.7209 -222450.2799 -203131.9963 166.5937 49.6812 81.4622 535338.8629 -5.1337 -5.1797 PRESSURE: 66320 212.353 37.052 62.8246 1.82089 -225.937 -160.364 198.523 -137.206 -192.621 GPRESSURE: 66320 218.65 12.8278 79.1308 42.8038 -170.353 -101.725 196.844 -70.6021 -148.294 PRESSAVG: 66320 216.48 25.5186 -6.71214 -24.4137 -101.013 -38.7059 132.303 -24.5523 -98.0254 GPRESSAVG: 66320 218.125 20.2378 -16.7821 -25.7255 -103.667 -28.1577 144.786 -25.9568 -97.3971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66320 CPU: 173.824, 0.00254146/step Wall: 173.824, 0.00254147/step, 0.00019767 hours remaining, 201.347656 MB of memory in use. ENERGY: 66320 426.4787 1272.5764 1811.7561 67.6022 -254102.8071 28020.8778 92.3648 0.0000 19228.1557 -203182.9954 166.4596 -222411.1511 -203125.0670 166.5989 -68.7349 -33.3324 535377.6869 5.8136 5.6869 PRESSURE: 66360 25.5456 -5.71301 -85.1256 14.7622 -318.598 -88.83 30.0643 -44.2827 82.78 GPRESSURE: 66360 26.7103 9.17115 -60.9613 -33.7276 -264.818 -91.0886 48.9117 -15.6693 117.59 PRESSAVG: 66360 52.5015 -19.2629 -33.9885 -23.2932 -71.6251 -105.442 93.4081 -72.209 -91.5175 GPRESSAVG: 66360 53.1517 -13.9401 -33.4664 -24.9883 -70.6381 -102.099 90.2278 -80.7895 -93.37 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66360 CPU: 173.926, 0.00253886/step Wall: 173.926, 0.00253886/step, 0.000169257 hours remaining, 201.347656 MB of memory in use. ENERGY: 66360 427.9024 1278.9936 1795.0284 65.3641 -253995.7360 27912.8702 88.6877 0.0000 19234.5502 -203192.3394 166.5150 -222426.8896 -203131.2807 166.5049 -70.0907 -40.1724 535368.1293 -36.8804 -36.9521 PRESSURE: 66400 203.511 23.3158 41.5768 41.686 22.4551 -66.2362 189.327 -48.9456 -113.872 GPRESSURE: 66400 199.61 1.81393 45.2128 96.8964 86.1867 -89.1118 245.615 -23.5315 -78.5145 PRESSAVG: 66400 153.455 -9.08543 -53.5117 16.0708 -92.5975 -31.6921 80.7679 -2.59126 -45.8585 GPRESSAVG: 66400 151.954 -11.9983 -47.0072 21.704 -95.4157 -37.1443 78.3077 0.318734 -40.8093 TIMING: 66400 CPU: 174.027, 0.00253231/step Wall: 174.027, 0.00253231/step, 0.000140684 hours remaining, 201.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66400 409.1800 1264.4704 1805.1121 71.7255 -254138.8934 28036.5047 83.7488 0.0000 19283.0320 -203185.1198 166.9347 -222468.1518 -203127.3254 166.8418 37.3646 69.0941 535000.6166 4.9997 5.2430 PRESSURE: 66440 34.715 42.7221 -94.1792 74.883 -69.7352 -43.7035 -17.3465 -27.1818 -88.3615 GPRESSURE: 66440 79.2479 -82.8793 -93.869 108.766 -36.4843 -52.8297 -73.5649 -8.74596 -54.1463 PRESSAVG: 66440 86.3589 55.2546 -2.78018 82.3577 -60.3981 -22.9157 108.452 -6.29017 -40.1588 GPRESSAVG: 66440 86.7614 56.9299 -6.99962 72.5526 -62.0907 -21.3091 105.303 -11.8304 -39.0842 TIMING: 66440 CPU: 174.129, 0.00255477/step Wall: 174.129, 0.00255477/step, 0.000113545 hours remaining, 201.347656 MB of memory in use. ENERGY: 66440 407.6850 1279.5118 1799.4056 64.0232 -253913.8277 27885.5361 84.5570 0.0000 19238.3967 -203154.7122 166.5483 -222393.1089 -203091.3510 166.7245 -41.1272 -3.7942 535127.0600 -4.7327 -4.8045 PRESSURE: 66480 -27.1764 -165.288 1.60021 -161.937 38.2345 -30.7369 23.2446 -32.7591 -118.929 GPRESSURE: 66480 -51.0624 -36.3905 25.5821 -236.012 79.1728 -23.259 -18.7162 -20.1077 -52.4204 PRESSAVG: 66480 26.4406 -51.4399 10.5523 -34.762 -27.319 -37.1464 59.6989 -31.9263 -21.1348 GPRESSAVG: 66480 26.6155 -47.8147 16.6389 -34.2424 -27.7546 -39.9537 58.8684 -27.0575 -21.6022 TIMING: 66480 CPU: 174.231, 0.0025515/step Wall: 174.231, 0.0025515/step, 8.50499e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 66480 406.1924 1293.4319 1789.9627 58.6370 -253929.2608 27946.7688 80.8928 0.0000 19240.9650 -203112.4101 166.5705 -222353.3752 -203056.0899 166.1866 -35.9571 -8.1033 535238.2992 -7.3377 -7.5804 PRESSURE: 66520 0.836217 -107.031 80.273 -106.552 -287.805 -56.684 15.5563 -82.0471 -91.056 GPRESSURE: 66520 44.2738 -70.0374 98.5575 -62.7846 -251.715 -135.255 -1.44207 -42.9378 -59.9447 PRESSAVG: 66520 7.39216 -70.8635 -33.9367 -69.4441 18.0695 -32.748 -49.677 -40.6322 -15.9871 GPRESSAVG: 66520 4.81174 -77.8611 -46.1316 -62.7245 24.9544 -25.8297 -45.2437 -49.0721 -20.0462 TIMING: 66520 CPU: 174.333, 0.00254741/step Wall: 174.333, 0.00254741/step, 5.66092e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 66520 423.3342 1268.5847 1796.8813 66.5438 -253786.5812 27864.6698 88.1195 0.0000 19205.6447 -203072.8033 166.2647 -222278.4480 -203007.8952 166.6220 -126.0083 -89.1285 534892.2696 3.1582 3.2400 PRESSURE: 66560 -51.1594 -84.5723 93.7391 -94.9657 99.7179 -97.6268 15.0661 -121.566 -65.8011 GPRESSURE: 66560 -62.5614 -70.5086 130.537 -24.7908 161.211 -185.876 -42.8266 -42.4044 -19.8593 PRESSAVG: 66560 -6.90212 -48.4391 27.5367 -55.0996 -48.4751 11.9192 -55.1382 -15.1977 40.8168 GPRESSAVG: 66560 -4.41679 -41.2952 32.6667 -60.3206 -54.0737 6.19598 -56.2889 -5.01928 43.3246 TIMING: 66560 CPU: 174.435, 0.00254922/step Wall: 174.435, 0.00254922/step, 2.83247e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 66560 404.5165 1300.3626 1801.4446 71.5240 -253945.4957 28054.8481 91.6718 0.0000 19125.6817 -203095.4465 165.5725 -222221.1282 -203034.4621 166.3521 -5.7475 26.2634 535272.3357 -4.8535 -5.0553 PRESSURE: 66600 -62.5247 -116.558 94.1754 -52.4962 -120.676 72.5203 -10.8855 41.1138 -75.2514 GPRESSURE: 66600 -31.2257 -124.668 79.8679 -33.7078 -99.0398 -7.24525 -20.9271 81.108 -20.4836 PRESSAVG: 66600 19.0303 -158.855 47.4048 -139.019 -59.5704 -22.4251 -52.8747 -52.7314 77.7376 GPRESSAVG: 66600 16.8187 -163.981 38.9536 -132.145 -55.2407 -23.5214 -53.5855 -56.7555 75.2319 TIMING: 66600 CPU: 174.537, 0.00253349/step Wall: 174.537, 0.00253349/step, 0 hours remaining, 201.347656 MB of memory in use. ENERGY: 66600 417.9434 1273.8157 1795.8025 63.9877 -253761.8065 27935.8412 85.1335 0.0000 19135.4341 -203053.8484 165.6569 -222189.2826 -202997.2322 166.2967 -86.1506 -50.2497 535497.1876 12.3992 12.2700 TCL: Setting parameter langevintemp to 170 TCL: Setting parameter langevinpistontemp to 170 TCL: Running for 600 steps PRESSURE: 66600 -62.1558 -116.703 94.5818 -52.6407 -124.749 73.4753 -10.479 42.069 -74.6339 GPRESSURE: 66600 -31.3672 -124.474 79.4496 -33.5136 -99.7336 -7.6175 -21.3452 80.736 -19.9922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 66600 417.9434 1273.8157 1795.8025 63.9877 -253761.8064 27935.8412 85.1335 0.0000 19134.8582 -203054.4243 165.6519 -222189.2824 -202996.5575 165.6519 -87.1795 -50.3643 535497.1876 -87.1795 -50.3643 PRESSURE: 66640 162.453 60.0427 23.8221 125.753 51.65 -60.9805 -4.50637 -45.6796 -156.479 GPRESSURE: 66640 197.56 104.447 31.4288 91.1493 79.2884 -73.6692 7.5552 -36.445 -111.579 PRESSAVG: 66640 10.2729 -64.4682 67.52 1.5111 42.462 -62.0159 -0.0165319 -65.706 -27.2325 GPRESSAVG: 66640 13.4718 -65.1451 72.7388 0.733572 41.7561 -65.5678 0.747044 -59.4301 -31.2176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66640 CPU: 174.644, 0.00253561/step Wall: 174.644, 0.00253561/step, 0.000394429 hours remaining, 201.347656 MB of memory in use. ENERGY: 66640 409.7080 1276.5694 1788.7084 73.4373 -253977.9125 27994.7937 85.8247 0.0000 19248.2151 -203100.6558 166.6333 -222348.8709 -203039.8703 166.2851 19.2080 55.0898 535354.6330 8.5008 8.0034 PRESSURE: 66680 -58.9015 -199.368 -48.1939 -127.704 -185.449 -129.199 -15.1632 -101.016 -386.439 GPRESSURE: 66680 -101.49 -132.764 -26.1005 -184.621 -56.8591 -47.7045 -3.2828 -187.405 -374.586 PRESSAVG: 66680 70.8278 -20.5707 -8.51613 53.7246 -43.6717 -68.0827 -3.54492 -49.4106 -133.945 GPRESSAVG: 66680 62.0837 -15.2884 -9.91154 51.2075 -45.3383 -57.884 -1.02582 -52.829 -122.253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66680 CPU: 174.745, 0.00253901/step Wall: 174.745, 0.00253901/step, 0.000366746 hours remaining, 201.347656 MB of memory in use. ENERGY: 66680 421.7135 1261.5700 1800.3572 69.2635 -253686.4362 27720.2889 90.4882 0.0000 19311.0646 -203011.6903 167.1774 -222322.7549 -202956.7431 166.8654 -210.2634 -177.6451 536099.9931 -35.5962 -35.1691 PRESSURE: 66720 174.087 -47.7356 14.2355 8.5478 -147.971 -206.726 90.9888 -154.459 5.93014 GPRESSURE: 66720 213.713 -32.6799 56.1881 -33.8971 -106.613 -201.958 55.7336 -151.8 36.3214 PRESSAVG: 66720 127.144 -63.4604 20.3579 9.22828 -70.1696 -105.319 79.5125 -62.0729 10.5569 GPRESSAVG: 66720 130.879 -62.7643 20.1646 10.8373 -67.3923 -106.969 77.8397 -61.524 4.97433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66720 CPU: 174.847, 0.00253843/step Wall: 174.847, 0.00253843/step, 0.000338458 hours remaining, 201.347656 MB of memory in use. ENERGY: 66720 410.2592 1284.9327 1782.2861 70.6966 -254005.3677 28103.9380 96.0134 0.0000 19256.4782 -203000.7634 166.7048 -222257.2417 -202945.7251 166.9178 10.6821 47.8071 535705.3635 22.5104 22.8204 PRESSURE: 66760 70.9747 -29.3244 -92.7371 -26.6362 -82.6889 -105.509 -18.2326 -50.2324 -183.599 GPRESSURE: 66760 76.6905 -23.7027 -47.1048 -46.3091 -18.0266 -134.714 -68.8258 -16.6149 -151.17 PRESSAVG: 66760 132.577 -31.8164 -101.628 -5.13587 -88.5094 -40.7709 -15.2752 9.44367 -88.4139 GPRESSAVG: 66760 130.699 -36.6978 -93.7142 -10.9218 -87.9541 -45.0241 -21.6558 9.23742 -86.8969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66760 CPU: 174.948, 0.00253835/step Wall: 174.948, 0.00253835/step, 0.000310243 hours remaining, 201.347656 MB of memory in use. ENERGY: 66760 421.3759 1253.5675 1800.9649 68.5554 -253734.2995 27836.4053 87.9394 0.0000 19280.8394 -202984.6515 166.9157 -222265.4909 -202923.8474 167.3828 -65.1046 -30.8353 535289.1752 -14.7821 -14.7172 PRESSURE: 66800 200.741 -108.681 -4.88654 -119.137 -260.084 44.198 37.2319 30.9398 -23.2365 GPRESSURE: 66800 271.833 -109.133 -58.5716 -65.6221 -219.307 -0.329657 69.3711 110.725 -26.8552 PRESSAVG: 66800 221.418 -42.7324 -13.1632 -47.9258 -97.1287 -68.0799 37.6271 -38.256 -157.277 GPRESSAVG: 66800 223.463 -37.5338 -22.8605 -49.6866 -97.8882 -72.7628 46.51 -35.0968 -157.667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66800 CPU: 175.05, 0.00254961/step Wall: 175.05, 0.00254961/step, 0.00028329 hours remaining, 201.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66800 423.6762 1235.2870 1805.8177 60.8516 -253913.1158 27947.5456 81.7861 0.0000 19383.2353 -202974.9163 167.8022 -222358.1516 -202910.6604 166.8126 -27.5265 8.5569 535010.4793 -10.9958 -10.6974 PRESSURE: 66840 202.231 -30.513 -112.769 -76.3716 -126.686 37.9969 -59.7611 -40.6323 -203.829 GPRESSURE: 66840 274.002 -23.7922 -135.807 -24.0032 -95.2709 28.7254 -49.0542 -84.8095 -204.213 PRESSAVG: 66840 209.797 -103.756 -71.7638 -132.305 -134.385 -37.3425 -20.4658 -89.1989 -67.4505 GPRESSAVG: 66840 209.502 -111.149 -65.5145 -132.011 -134.976 -34.5052 -28.4659 -97.4725 -67.1072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66840 CPU: 175.152, 0.0025492/step Wall: 175.152, 0.0025492/step, 0.00025492 hours remaining, 201.347656 MB of memory in use. ENERGY: 66840 420.6921 1271.2359 1804.7495 65.3942 -253900.1464 27898.0917 81.8047 0.0000 19387.7157 -202970.4625 167.8409 -222358.1783 -202913.2140 167.4582 -42.7614 -8.4940 535411.1305 2.6538 2.4728 PRESSURE: 66880 33.3654 56.603 -17.2826 22.2154 -134.426 -2.8057 -20.1024 -42.3203 -175.563 GPRESSURE: 66880 94.184 0.018209 -31.6797 88.8211 -121.798 9.2082 -16.0002 -32.0647 -147.697 PRESSAVG: 66880 125.16 -87.6478 -27.4608 -126.517 -14.4417 -7.71168 6.20486 -71.8747 -115.039 GPRESSAVG: 66880 127.707 -82.4979 -23.3459 -119.191 -13.6102 -0.348299 6.24187 -68.9896 -117.516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66880 CPU: 175.254, 0.00253858/step Wall: 175.254, 0.00253859/step, 0.000225652 hours remaining, 201.347656 MB of memory in use. ENERGY: 66880 433.7443 1260.6499 1813.6107 60.7187 -253687.1560 27821.5971 83.9073 0.0000 19258.2292 -202954.6989 166.7200 -222212.9281 -202895.3935 166.9335 -92.2078 -58.4367 535464.7429 -1.4403 -1.1396 PRESSURE: 66920 140.553 56.5707 71.4368 -31.3282 -108.503 66.6741 3.49224 85.5199 39.641 GPRESSURE: 66920 165.865 48.8214 -5.97199 -38.233 -28.2945 83.0883 29.2648 164.185 48.2146 PRESSAVG: 66920 14.9237 71.7979 23.7082 1.06885 -49.3415 30.2715 -18.1893 18.7431 -40.8041 GPRESSAVG: 66920 15.5677 77.1297 18.5403 -7.23287 -50.9268 34.0607 -15.7959 13.3742 -38.6934 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66920 CPU: 175.356, 0.00255782/step Wall: 175.356, 0.00255782/step, 0.000198942 hours remaining, 201.347656 MB of memory in use. ENERGY: 66920 412.3492 1280.0762 1811.4609 68.7102 -254158.8550 28189.5345 84.4352 0.0000 19403.2913 -202908.9975 167.9758 -222312.2888 -202847.0041 167.2836 23.8972 61.9284 534415.3314 -25.0739 -24.6842 PRESSURE: 66960 -34.619 -10.7387 20.9365 -84.8975 -179.698 -70.5506 -43.0139 27.6061 1.39204 GPRESSURE: 66960 -19.6602 -72.6087 33.2036 29.1602 -99.7844 -112.417 -63.5052 46.302 12.1774 PRESSAVG: 66960 52.5848 31.1295 30.5228 -51.473 -44.7876 7.66345 -42.7149 69.9053 -58.4692 GPRESSAVG: 66960 54.2592 18.967 35.1331 -42.625 -43.071 1.23189 -40.937 80.3414 -60.421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66960 CPU: 175.458, 0.00254447/step Wall: 175.458, 0.00254447/step, 0.000169631 hours remaining, 201.347656 MB of memory in use. ENERGY: 66960 402.4171 1271.7480 1814.8618 67.7141 -253653.5690 27804.2761 82.3483 0.0000 19334.5428 -202875.6609 167.3806 -222210.2037 -202816.6437 167.4352 -70.9750 -35.7558 534979.5118 -16.8906 -16.4109 PRESSURE: 67000 -65.0717 25.3877 42.1088 -29.5114 -26.3095 -57.6876 27.912 30.5279 25.5005 GPRESSURE: 67000 -55.8094 -32.2544 46.2027 7.10141 33.3314 -52.6633 55.7981 -20.7825 64.7505 PRESSAVG: 67000 52.1521 -4.80732 38.0083 -73.2888 -14.348 -84.6577 -0.900772 20.4719 -28.6635 GPRESSAVG: 67000 47.4534 8.26423 33.77 -83.6367 -13.1533 -84.9077 -4.33879 12.814 -24.8673 TIMING: 67000 CPU: 175.562, 0.00259388/step Wall: 175.562, 0.00259388/step, 0.000144104 hours remaining, 201.347656 MB of memory in use. ENERGY: 67000 415.5580 1278.4794 1796.0494 72.0678 -253840.7367 28031.6055 90.3158 0.0000 19290.3373 -202866.3236 166.9979 -222156.6609 -202804.3246 167.3151 -21.9603 14.0908 534722.5275 3.0469 3.1443 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 WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67040 63.0884 -55.4775 -24.4435 -37.5728 -37.0198 -16.0801 -11.9033 12.7199 109.617 GPRESSURE: 67040 110.697 -139.788 -80.3139 5.74837 -11.771 28.2393 9.2274 -116.48 136.729 PRESSAVG: 67040 -33.4314 -85.8757 -14.3753 -104.26 -46.8683 -98.8831 -0.453969 -44.9285 123.435 GPRESSAVG: 67040 -31.0818 -96.955 -6.77756 -90.7673 -47.5141 -90.3844 -4.76196 -49.5216 121.037 TIMING: 67040 CPU: 175.683, 0.00302451/step Wall: 175.683, 0.00302451/step, 0.000134423 hours remaining, 201.347656 MB of memory in use. ENERGY: 67040 408.4460 1258.9639 1797.5110 67.0531 -253910.2218 27969.1975 85.8811 0.0000 19447.7385 -202875.4307 168.3606 -222323.1691 -202815.1961 167.7092 45.2284 78.5517 534609.4695 14.3785 14.1470 PRESSURE: 67080 -210.77 -92.8902 -25.0869 -75.8943 -164.016 -208.144 9.25549 -210.26 -96.2697 GPRESSURE: 67080 -211.935 -189.085 -85.4518 -47.6171 -89.0775 -198.745 61.5574 -225.671 -61.4927 PRESSAVG: 67080 66.5763 9.50476 26.4705 33.4988 -39.4875 -83.1884 50.011 -81.2211 -31.2223 GPRESSAVG: 67080 65.7501 7.82763 15.8601 28.1539 -40.5195 -89.7756 60.5435 -76.3512 -29.0845 TIMING: 67080 CPU: 175.785, 0.00254594/step Wall: 175.785, 0.00254594/step, 8.48648e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 67080 430.8778 1278.6727 1780.5694 69.1632 -253601.8353 27743.8768 85.2661 0.0000 19390.6050 -202822.8043 167.8660 -222213.4093 -202760.4170 167.8562 -157.0185 -120.8349 535894.0101 -1.3778 -1.2846 PRESSURE: 67120 115.989 -141.579 113.337 -195.265 -345.153 -134.287 183.689 -119.979 -239.176 GPRESSURE: 67120 119.904 -178.413 122.354 -224.685 -310.357 -107.776 233.702 -151.494 -181.006 PRESSAVG: 67120 70.2966 -109.48 2.64301 -128.782 -30.7867 -110.414 51.6811 -103.93 -5.62855 GPRESSAVG: 67120 73.8702 -102.894 -2.15288 -132.914 -31.0829 -109.309 51.9492 -102.024 -8.76249 TIMING: 67120 CPU: 175.887, 0.0025501/step Wall: 175.887, 0.0025501/step, 5.66689e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 67120 433.9712 1262.8816 1779.3987 67.3279 -253646.6504 27817.4194 88.0476 0.0000 19391.2781 -202806.3259 167.8718 -222197.6040 -202746.9711 167.8242 -156.1133 -123.8196 535658.8709 11.2938 11.3416 PRESSURE: 67160 106.387 -75.3696 19.7774 -123.63 97.4458 -104.112 193.648 -57.8251 71.1683 GPRESSURE: 67160 167.511 4.43711 -2.02672 -92.3175 112.957 -124.136 251.583 -7.80529 96.5038 PRESSAVG: 67160 29.6736 -99.6997 26.3031 -152.995 -41.9143 -82.3627 150.597 -56.5374 -3.32697 GPRESSAVG: 67160 26.5303 -102.968 32.5305 -148.066 -40.4944 -84.1796 145.216 -59.2641 -1.52327 TIMING: 67160 CPU: 175.988, 0.0025458/step Wall: 175.988, 0.0025458/step, 2.82867e-05 hours remaining, 201.347656 MB of memory in use. ENERGY: 67160 403.8483 1303.5556 1787.6530 63.9797 -253845.9101 28066.1349 92.2562 0.0000 19325.3517 -202803.1306 167.3011 -222128.4824 -202742.0887 167.9646 91.6669 125.6572 534851.0423 -5.1892 -5.1625 PRESSURE: 67200 -116.703 -120.477 76.6477 -175.891 -166.416 -3.48152 257.604 76.0876 215.17 GPRESSURE: 67200 -32.8626 -130.531 85.8179 -188.248 -169.039 10.941 245.617 45.8332 234.686 PRESSAVG: 67200 -79.0256 33.1862 3.4332 -16.0305 -0.259248 18.0743 190.541 84.2788 96.3369 GPRESSAVG: 67200 -73.8037 39.0014 3.20321 -18.7173 -4.59647 18.0066 192.585 86.7012 95.628 TIMING: 67200 CPU: 176.09, 0.00254382/step Wall: 176.09, 0.00254382/step, 0 hours remaining, 201.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67200 404.7623 1264.5503 1807.3651 69.3159 -253439.6565 27763.4060 95.1750 0.0000 19231.9747 -202803.1073 166.4927 -222035.0820 -202742.9965 167.4142 -22.6499 10.9283 535164.0498 5.6840 5.7426 TCL: Setting parameter langevintemp to 171 TCL: Setting parameter langevinpistontemp to 171 TCL: Running for 600 steps PRESSURE: 67200 -114.608 -118.805 74.2334 -174.219 -172.214 -3.91775 255.189 75.6514 214.937 GPRESSURE: 67200 -32.5558 -130.192 85.7534 -187.909 -169.16 10.7791 245.552 45.6713 234.653 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 404.7623 1264.5503 1807.3651 69.3159 -253439.6566 27763.4059 95.1750 0.0000 19231.4005 -202803.6817 166.4877 -222035.0822 -202745.3171 166.4877 -23.9615 10.9793 535164.0498 -23.9615 10.9793 PRESSURE: 67240 65.7153 122.568 -14.9659 72.371 184.128 6.67941 56.9658 86.462 52.3577 GPRESSURE: 67240 111.258 78.1461 26.0834 185.119 240.14 -151.983 0.23591 195.239 58.8125 PRESSAVG: 67240 -62.0927 -9.26701 36.7403 -50.7616 -69.0749 -99.1387 182.348 -16.8665 63.0497 GPRESSAVG: 67240 -63.9922 -19.4833 40.5667 -44.9782 -65.496 -111.301 178.786 -9.91693 62.9249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67240 CPU: 176.197, 0.00253721/step Wall: 176.197, 0.00253721/step, 0.000394678 hours remaining, 201.347656 MB of memory in use. ENERGY: 67240 410.6090 1243.2394 1797.3856 68.6297 -254048.9381 28167.2862 87.8833 0.0000 19458.9454 -202814.9595 168.4576 -222273.9049 -202755.9226 167.4385 100.7338 136.7370 534578.0838 -22.7060 -22.1878 PRESSURE: 67280 -115.588 -8.30293 203.294 -90.2436 -128.799 -128.798 104.338 -42.186 -13.4906 GPRESSURE: 67280 -31.8934 -21.8497 234.241 -76.2742 -152.85 -123.224 129.807 -49.8957 44.9708 PRESSAVG: 67280 -84.5753 47.7221 125.995 -16.7885 27.0148 -112.041 103.632 -25.6982 -1.08349 GPRESSAVG: 67280 -88.462 50.982 123.4 -21.3584 28.1264 -106.055 109.589 -26.709 1.42836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67280 CPU: 176.299, 0.00254693/step Wall: 176.299, 0.00254693/step, 0.000367889 hours remaining, 201.347656 MB of memory in use. ENERGY: 67280 417.9637 1245.7243 1790.8579 64.2005 -253711.1610 27877.3019 83.7407 0.0000 19431.4283 -202799.9437 168.2194 -222231.3720 -202742.4308 168.0279 -85.9589 -46.5907 535648.3119 -19.5480 -19.6357 PRESSURE: 67320 298.157 25.2976 -176.598 -21.3277 70.1855 -252.525 -237.925 -186.856 146.475 GPRESSURE: 67320 346.282 70.3616 -144.186 -84.0831 118.264 -189.58 -239.324 -233.901 154.574 PRESSAVG: 67320 60.9759 -43.4622 9.37571 -114.24 -112.02 -135.518 -91.1237 -62.9407 75.0832 GPRESSAVG: 67320 65.0579 -38.7238 14.2067 -118.196 -114.744 -129.221 -94.6222 -67.0833 73.0703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67320 CPU: 176.402, 0.00255944/step Wall: 176.402, 0.00255944/step, 0.000341259 hours remaining, 201.347656 MB of memory in use. ENERGY: 67320 407.4946 1298.4492 1780.9958 65.2810 -254171.2707 28235.0498 81.2221 0.0000 19533.7422 -202769.0360 169.1051 -222302.7782 -202707.9440 168.2225 171.6059 206.3737 534093.2693 8.0129 7.7946 PRESSURE: 67360 33.3659 23.1584 23.9133 -21.0938 -138.22 -122.174 -26.6223 -58.289 -214.956 GPRESSURE: 67360 55.3381 91.4788 -49.6812 -9.92485 -124.552 -145.039 -40.032 18.0909 -144.966 PRESSAVG: 67360 18.8232 -13.3606 -65.8249 -63.1639 -33.9389 -131.387 -114.754 -56.0423 39.4112 GPRESSAVG: 67360 16.0584 -15.3167 -74.3432 -55.7986 -31.0292 -128.839 -112.601 -54.0812 39.8009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67360 CPU: 176.503, 0.00254607/step Wall: 176.503, 0.00254606/step, 0.000311186 hours remaining, 201.347656 MB of memory in use. ENERGY: 67360 432.2926 1281.6062 1791.0456 64.8389 -253747.7337 27855.6850 84.5236 0.0000 19460.6183 -202777.1236 168.4721 -222237.7419 -202723.1415 168.0016 -106.6035 -71.3934 535150.2111 8.0985 8.2767 PRESSURE: 67400 172.195 -137.485 24.129 -148.721 10.2582 -117.287 -2.95908 -70.9137 -8.31953 GPRESSURE: 67400 210.601 -183.478 62.0984 -149.94 47.1635 -146.041 -63.4369 10.0161 33.8697 PRESSAVG: 67400 108.295 -35.3104 -76.9661 -59.3899 -108.691 -59.6312 -117.252 -8.34921 -85.9866 GPRESSAVG: 67400 108.214 -42.1639 -72.171 -52.0093 -108.404 -64.2845 -120.963 -10.625 -85.6985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67400 CPU: 176.605, 0.00255149/step Wall: 176.605, 0.00255149/step, 0.000283499 hours remaining, 201.347656 MB of memory in use. ENERGY: 67400 416.9833 1259.0834 1789.3324 62.4201 -253999.0234 28126.4675 84.3423 0.0000 19533.5344 -202726.8601 169.1033 -222260.3945 -202671.5913 168.5414 58.0446 97.2115 534739.0859 -28.7942 -28.6297 PRESSURE: 67440 -110.643 57.2932 80.3242 66.3825 -231.507 -246.561 70.123 -244.75 -193.377 GPRESSURE: 67440 -66.1607 145.263 61.7785 17.0085 -154.294 -320.055 66.1715 -187.378 -197.808 PRESSAVG: 67440 91.103 -13.21 4.61104 -19.7976 -71.4522 -184.571 -14.4951 -160.293 -63.1187 GPRESSAVG: 67440 90.7272 -9.79372 2.04569 -26.9409 -70.19 -191.032 -11.9849 -154.269 -62.7587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67440 CPU: 176.707, 0.00254974/step Wall: 176.707, 0.00254974/step, 0.000254974 hours remaining, 201.347656 MB of memory in use. ENERGY: 67440 426.5043 1277.3911 1779.7053 66.3125 -253262.5722 27589.7739 80.9894 0.0000 19343.8274 -202698.0683 167.4610 -222041.8957 -202639.7524 168.1308 -178.5089 -139.4209 535776.2323 -14.4893 -14.0738 PRESSURE: 67480 -16.8972 71.7061 29.6098 120.583 -124.01 90.0303 56.2544 74.0413 -229.168 GPRESSURE: 67480 7.00221 -3.68261 90.3361 147.347 -75.216 69.1105 0.839446 68.3701 -193.254 PRESSAVG: 67480 52.385 -58.2174 55.8561 -29.6533 -29.4559 -71.9831 48.2376 -81.8074 -37.8681 GPRESSAVG: 67480 51.7935 -60.1932 63.9468 -33.9082 -29.575 -66.078 37.5203 -87.3048 -37.55 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67480 CPU: 176.809, 0.00254293/step Wall: 176.809, 0.00254293/step, 0.000226039 hours remaining, 201.347656 MB of memory in use. ENERGY: 67480 415.8272 1279.3459 1790.6091 64.7151 -253246.8734 27630.5278 81.1432 0.0000 19340.8223 -202643.8829 167.4350 -221984.7052 -202584.9768 168.1164 -123.3584 -87.1560 535849.7511 -4.9797 -5.1105 PRESSURE: 67520 78.4549 -207.132 147.604 -189.653 -28.0908 -101.516 286.296 -75.9981 95.081 GPRESSURE: 67520 108.354 -123.172 151.766 -239.904 45.2963 -188.834 293.422 -53.3411 106.325 PRESSAVG: 67520 64.7939 -20.6024 5.08253 12.8319 -54.4375 -69.4357 97.0616 -66.7648 -77.4592 GPRESSAVG: 67520 65.1279 -14.9584 -1.90557 9.82457 -56.5203 -68.3292 106.384 -69.4296 -75.5713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67520 CPU: 176.911, 0.00253403/step Wall: 176.911, 0.00253403/step, 0.000197091 hours remaining, 201.347656 MB of memory in use. ENERGY: 67520 420.4148 1281.7309 1795.7495 59.2101 -253899.6803 28097.8562 89.5724 0.0000 19479.0646 -202676.0819 168.6318 -222155.1465 -202614.4788 168.3027 48.4817 86.6584 535241.9196 -22.3676 -22.3213 PRESSURE: 67560 -244.808 46.5035 43.8091 50.2552 70.3463 -25.7748 230.258 -12.0724 66.6232 GPRESSURE: 67560 -267.888 3.51962 95.8349 83.3555 120.922 -82.6492 249.264 -3.89069 159.552 PRESSAVG: 67560 -85.5043 -102.879 33.7455 -89.7932 10.3115 -119.135 204.811 -92.0708 69.1316 GPRESSAVG: 67560 -87.1007 -102.313 33.3076 -89.5689 13.6372 -124.123 206.136 -92.4471 66.7466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67560 CPU: 177.012, 0.00253608/step Wall: 177.012, 0.00253609/step, 0.000169072 hours remaining, 201.347656 MB of memory in use. ENERGY: 67560 411.0466 1268.0103 1787.2272 62.1181 -253638.9910 27935.9116 93.9995 0.0000 19381.4908 -202699.1869 167.7871 -222080.6777 -202642.8993 168.6100 -35.9462 4.1955 535224.7001 -2.0204 -2.2390 PRESSURE: 67600 -172.967 46.0587 -88.8515 81.5837 38.001 -28.9835 -32.2444 -75.5253 -153.264 GPRESSURE: 67600 -165.997 45.5053 -114.604 96.458 105.877 11.8691 -41.3924 -65.175 -115.438 PRESSAVG: 67600 -25.7291 -13.2121 40.8983 7.9703 112.997 -36.3238 170.165 -49.0416 -14.3504 GPRESSAVG: 67600 -21.0415 -14.8681 43.9895 9.7487 109.483 -33.3931 167.524 -47.8543 -16.3502 TIMING: 67600 CPU: 177.114, 0.00254215/step Wall: 177.114, 0.00254215/step, 0.000141231 hours remaining, 201.335938 MB of memory 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 418.6340 1292.0159 1784.1140 65.8499 -253716.8782 27853.7379 82.4433 0.0000 19509.2456 -202710.8376 168.8930 -222220.0832 -202648.0087 167.9755 -96.0767 -58.5196 535102.5072 24.3060 24.0305 PRESSURE: 67640 29.245 26.9411 -40.8875 57.3784 30.6873 133.916 -83.5752 56.9426 -34.1604 GPRESSURE: 67640 78.1739 -16.3099 -27.1548 63.6322 48.6622 150.647 -159.978 36.3148 14.7504 PRESSAVG: 67640 -46.7407 -25.2358 -77.0459 4.27741 -46.9918 20.8375 -81.1532 -43.5755 74.5594 GPRESSAVG: 67640 -50.4619 -30.1587 -81.8017 3.25811 -44.2143 17.5436 -71.1963 -31.6468 76.2776 TIMING: 67640 CPU: 177.215, 0.00254264/step Wall: 177.215, 0.00254264/step, 0.000113006 hours remaining, 201.335938 MB of memory in use. ENERGY: 67640 392.2974 1289.2013 1795.5932 66.1563 -253799.1253 28066.4146 85.5641 0.0000 19424.2760 -202679.6223 168.1575 -222103.8984 -202622.3529 168.5225 8.5906 47.1955 535140.3993 -6.3911 -6.1328 PRESSURE: 67680 5.62549 -118.79 -22.4623 -98.4967 235.163 -12.6362 -52.8071 -92.7075 -58.1155 GPRESSURE: 67680 60.1476 -71.6645 -75.2641 -109.384 273.807 -36.5301 -31.0924 -107.839 -37.9158 PRESSAVG: 67680 4.21431 -15.3215 73.5133 9.36922 68.1763 27.1289 31.1358 -56.5848 -77.3785 GPRESSAVG: 67680 5.09508 -13.9768 74.4606 13.7511 66.4976 35.5932 27.361 -72.9128 -78.0473 TIMING: 67680 CPU: 177.317, 0.00254544/step Wall: 177.317, 0.00254544/step, 8.4848e-05 hours remaining, 201.335938 MB of memory in use. ENERGY: 67680 419.0494 1254.9551 1795.6677 71.3570 -253877.0387 28163.1011 86.3638 0.0000 19379.0778 -202707.4668 167.7662 -222086.5446 -202645.7073 168.4237 60.8909 98.6796 534942.6010 -1.6626 -2.1515 PRESSURE: 67720 -71.4323 -19.2224 -43.8545 40.8972 -210.092 98.547 -50.9496 31.4681 -97.1524 GPRESSURE: 67720 -21.1153 -24.5361 -52.9078 31.8395 -174.898 102.152 -0.948679 52.8025 -71.0702 PRESSAVG: 67720 -18.5029 -40.4933 -16.7724 3.6668 -13.9817 29.2894 -36.1683 -39.5998 -12.4046 GPRESSAVG: 67720 -17.8675 -39.5595 -13.1265 6.22592 -12.8422 33.4543 -43.2464 -38.733 -15.5419 TIMING: 67720 CPU: 177.419, 0.00255486/step Wall: 177.419, 0.00255486/step, 5.67747e-05 hours remaining, 201.335938 MB of memory in use. ENERGY: 67720 435.6069 1280.0752 1777.8833 74.4827 -253461.0336 27651.6128 84.9440 0.0000 19482.3864 -202674.0424 168.6605 -222156.4288 -202618.6081 168.4722 -126.2257 -89.0278 535192.1873 -14.9630 -15.4172 PRESSURE: 67760 -33.1225 -21.3482 127.244 19.7222 67.5716 3.11698 142.031 -53.6049 -185.591 GPRESSURE: 67760 -21.9781 -57.6253 52.4123 36.7377 158.256 -4.96268 130.191 -58.2983 -175.151 PRESSAVG: 67760 75.4635 -111.649 32.0006 -61.973 -1.16635 40.7589 39.5233 -25.2637 -76.6092 GPRESSAVG: 67760 73.0507 -109.484 21.3132 -69.1631 0.842779 28.1443 45.3201 -19.307 -74.4905 TIMING: 67760 CPU: 177.521, 0.00253768/step Wall: 177.521, 0.00253768/step, 2.81965e-05 hours remaining, 201.335938 MB of memory in use. ENERGY: 67760 402.6551 1247.1757 1802.5831 67.6988 -253221.2163 27565.9821 88.3314 0.0000 19389.9117 -202656.8783 167.8600 -222046.7900 -202596.2386 168.1977 -50.3806 -12.9577 535269.4491 -0.7707 -0.1990 PRESSURE: 67800 285.353 32.9655 32.31 29.9776 160.368 -51.3796 12.2705 -79.2833 -296.906 GPRESSURE: 67800 306.048 -19.8159 103.591 83.4023 185.598 34.9342 11.2933 -148.658 -245.726 PRESSAVG: 67800 88.98 18.2234 71.2628 43.2993 -24.7823 64.71 68.6527 28.0764 -172.458 GPRESSAVG: 67800 89.0307 23.318 80.7632 43.9832 -24.344 59.9327 71.0731 30.7321 -173.168 TIMING: 67800 CPU: 177.622, 0.00253749/step Wall: 177.622, 0.00253749/step, 0 hours remaining, 201.335938 MB of memory in use. ENERGY: 67800 409.2101 1288.9350 1790.9371 72.4119 -253688.3650 27928.6029 93.5815 0.0000 19540.5645 -202564.1220 169.1642 -222104.6865 -202501.8884 168.2427 49.6051 81.9734 534230.6004 -36.0869 -36.1603 TCL: Setting parameter langevintemp to 172 TCL: Setting parameter langevinpistontemp to 172 TCL: Running for 600 steps PRESSURE: 67800 287.526 34.2642 32.27 31.2764 160.174 -50.7532 12.2307 -78.6569 -300.961 GPRESSURE: 67800 306.382 -19.4369 103.461 83.7815 186.519 35.1523 11.1641 -148.44 -245.56 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 67800 409.2101 1288.9350 1790.9371 72.4119 -253688.3646 27928.6029 93.5815 0.0000 19539.9822 -202564.7038 169.1591 -222104.6861 -202507.6893 169.1591 48.9132 82.4469 534230.6004 48.9132 82.4469 PRESSURE: 67840 -210.489 44.1114 5.84415 1.51049 -59.671 -21.6579 59.2958 -71.07 -231.323 GPRESSURE: 67840 -145.063 22.5909 -18.3615 -3.38934 -43.2469 -38.5462 7.64922 -52.8029 -208.137 PRESSAVG: 67840 56.8206 -93.0883 39.0591 -118.179 94.6914 -26.526 45.004 -73.2078 -67.7778 GPRESSAVG: 67840 59.5123 -105.448 42.6166 -109.903 90.7587 -13.397 41.8856 -81.01 -66.6812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67840 CPU: 177.73, 0.00255469/step Wall: 177.73, 0.00255469/step, 0.000397396 hours remaining, 201.335938 MB of memory in use. ENERGY: 67840 437.5985 1248.4110 1797.3573 65.1701 -253249.7012 27588.0812 85.8928 0.0000 19496.6632 -202530.5270 168.7841 -222027.1903 -202470.3513 169.0772 -167.1609 -132.1491 535024.2376 27.9114 27.8633 PRESSURE: 67880 -48.4637 -22.2548 106.146 -89.605 4.70808 33.9997 184.173 45.5426 -93.7591 GPRESSURE: 67880 -16.2811 7.82787 52.3222 -129.228 73.9826 86.0318 208.628 65.6831 -95.1187 PRESSAVG: 67880 -33.8006 23.3663 5.29657 -39.0547 107.787 7.19019 84.6494 -5.34011 -67.9309 GPRESSAVG: 67880 -30.6184 27.5622 0.537081 -46.7147 107.359 6.22754 82.1297 -7.44523 -71.5291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67880 CPU: 177.832, 0.00254649/step Wall: 177.832, 0.00254649/step, 0.000367827 hours remaining, 201.335938 MB of memory in use. ENERGY: 67880 400.9806 1267.5993 1797.8102 67.6517 -253275.6183 27737.4133 83.4342 0.0000 19468.8497 -202451.8792 168.5433 -221920.7289 -202394.6520 168.8420 -45.8383 -12.4724 535010.9624 2.0184 1.7371 PRESSURE: 67920 -114.05 97.6092 8.81302 25.8051 -44.8955 -103.389 34.859 -11.4349 -68.1564 GPRESSURE: 67920 -82.9952 39.118 5.52947 78.8752 -29.0912 -112.806 81.004 31.9499 -1.90662 PRESSAVG: 67920 -66.6026 6.22258 -39.72 -67.8472 77.4099 39.1198 14.1893 95.5675 -31.8271 GPRESSAVG: 67920 -67.4846 6.15608 -43.8062 -58.0515 76.4784 32.4132 26.5023 100.991 -30.2467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67920 CPU: 177.934, 0.00254603/step Wall: 177.934, 0.00254603/step, 0.000339471 hours remaining, 201.335938 MB of memory in use. ENERGY: 67920 412.2545 1284.0196 1784.6594 60.2143 -253378.7791 27764.1396 94.6052 0.0000 19515.1155 -202463.7710 168.9439 -221978.8865 -202403.2520 169.0973 -75.7005 -37.9977 534983.4008 -7.0066 -7.0843 PRESSURE: 67960 43.8514 22.0653 104.851 10.9495 -123.363 52.0215 123.001 144.858 25.1663 GPRESSURE: 67960 30.053 -31.402 65.0992 34.7821 -59.8195 82.5232 124.49 119.353 82.7686 PRESSAVG: 67960 -14.3016 131.146 64.3675 87.5237 -59.3952 -60.5526 83.9426 35.7408 75.8685 GPRESSAVG: 67960 -18.8876 139.35 71.7718 82.143 -57.3456 -57.3627 65.5557 29.481 78.1181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67960 CPU: 178.036, 0.00254971/step Wall: 178.036, 0.00254971/step, 0.000311631 hours remaining, 201.335938 MB of memory in use. ENERGY: 67960 407.8782 1282.2848 1799.9002 67.7807 -253517.4297 27870.1452 87.8449 0.0000 19538.7992 -202462.7966 169.1489 -222001.5958 -202399.8221 168.8055 -18.1152 17.6674 534695.5472 0.7239 0.6283 PRESSURE: 68000 43.9441 -86.1464 175.41 -48.4991 -288.083 -27.9432 218.178 29.8563 -83.2808 GPRESSURE: 68000 59.1082 -177.809 144.112 14.9682 -209.751 15.1977 201.593 -13.3594 -74.9561 PRESSAVG: 68000 31.2337 -29.1173 73.2849 -19.3388 -40.9947 -70.2377 106.854 2.90915 37.0303 GPRESSAVG: 68000 33.8622 -37.1349 74.132 -24.8993 -41.6183 -70.5701 117.983 3.54551 34.9248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68000 CPU: 178.139, 0.00257671/step Wall: 178.139, 0.00257671/step, 0.000286301 hours remaining, 201.335938 MB of memory 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 412.5488 1254.9123 1790.6885 65.1961 -253494.9796 27913.2744 85.3134 0.0000 19525.3388 -202447.7073 169.0324 -221973.0461 -202386.8871 169.2041 -109.1400 -75.1997 534844.4715 9.0898 9.0562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68040 -255.966 1.95164 31.9188 70.5735 -166.881 30.8548 118.027 18.8683 -8.02021 GPRESSURE: 68040 -267.22 -3.08524 -49.4993 56.497 -91.3643 3.89429 105.534 29.0411 30.5583 PRESSAVG: 68040 27.3081 -46.2001 158.1 17.9091 -132.883 1.45622 226.601 29.8546 40.5905 GPRESSAVG: 68040 23.6231 -41.816 159.922 13.4603 -131.435 0.782861 221.243 32.4444 42.5974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68040 CPU: 178.321, 0.00454043/step Wall: 178.321, 0.00454043/step, 0.000454043 hours remaining, 201.335938 MB of memory in use. ENERGY: 68040 403.4600 1283.4032 1791.9704 69.3732 -253154.4824 27574.6428 92.3991 0.0000 19464.8227 -202474.4109 168.5085 -221939.2336 -202415.9259 169.0082 -143.6222 -109.3421 535861.4054 -21.6614 -21.7382 PRESSURE: 68080 79.1102 53.7694 14.1347 95.9854 187.145 -77.5862 46.0359 -115.535 34.2188 GPRESSURE: 68080 106.821 7.37485 -37.9358 139.582 257.672 -134.519 98.7153 -35.4753 46.0762 PRESSAVG: 68080 3.95738 24.6424 60.0517 81.4049 52.8759 -5.86228 120.06 -27.7352 -15.7271 GPRESSAVG: 68080 7.80495 24.8624 60.4046 86.6053 50.1751 -8.75383 122.395 -18.9895 -17.025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68080 CPU: 178.422, 0.00253736/step Wall: 178.422, 0.00253736/step, 0.000225543 hours remaining, 201.335938 MB of memory in use. ENERGY: 68080 403.0607 1267.9841 1791.3797 74.7096 -253726.6326 28061.7488 87.5615 0.0000 19596.0445 -202444.1437 169.6445 -222040.1882 -202383.3131 169.1423 100.1580 136.8565 535083.0031 13.7021 13.6517 PRESSURE: 68120 102.25 5.97941 -5.27197 29.943 137.549 -43.8791 23.3647 -67.5476 176.983 GPRESSURE: 68120 114.557 -26.9286 -10.7883 13.853 205.353 -59.3366 47.0146 -133.231 197.016 PRESSAVG: 68120 -8.54776 -63.1932 11.5626 -25.5705 8.38797 -74.2228 39.3922 -109.58 -83.4157 GPRESSAVG: 68120 -10.2679 -62.3978 4.80409 -25.4928 10.1304 -71.7101 44.5378 -120.624 -83.346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68120 CPU: 178.524, 0.00255344/step Wall: 178.524, 0.00255344/step, 0.000198601 hours remaining, 201.335938 MB of memory in use. ENERGY: 68120 386.2239 1257.9550 1804.5948 62.3020 -253517.4218 27941.2366 81.7813 0.0000 19603.3635 -202379.9647 169.7078 -221983.3282 -202314.5175 169.6847 138.9273 172.3087 535281.6332 -27.8585 -27.8278 PRESSURE: 68160 -102.919 -134.47 -14.4838 -153.764 -142.9 19.825 -9.06589 37.1495 -239.736 GPRESSURE: 68160 -67.3439 -19.8787 34.1395 -221.066 -124.298 -16.1526 -68.1582 26.253 -191.228 PRESSAVG: 68160 39.6741 -111.612 5.95126 -112.111 -22.6109 -31.4721 8.62628 -29.4967 -19.785 GPRESSAVG: 68160 40.079 -109.893 16.3711 -118.46 -22.5496 -24.0122 7.86189 -28.9769 -21.1453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68160 CPU: 178.626, 0.00254997/step Wall: 178.626, 0.00254997/step, 0.000169998 hours remaining, 201.335938 MB of memory in use. ENERGY: 68160 421.4083 1278.7710 1795.5591 64.3542 -253081.6640 27553.0044 77.0136 0.0000 19534.3333 -202357.2201 169.1102 -221891.5534 -202295.5696 169.9082 -161.8514 -127.6231 535956.2158 -0.9073 -1.2053 LDB: ============= START OF LOAD BALANCING ============== 182.255 LDB: ============== END OF LOAD BALANCING =============== 182.255 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 182.256 PRESSURE: 68200 258.359 -11.2156 -30.1664 -107.157 180.369 -75.8951 -41.6899 -56.2464 -6.62304 GPRESSURE: 68200 301.903 -35.8486 -41.0893 -93.5952 174.032 -98.7183 -71.7721 -79.2336 58.2623 PRESSAVG: 68200 101.445 23.9249 37.78 -31.1868 53.6564 -67.2011 38.5586 -42.1941 -138.077 GPRESSAVG: 68200 102.668 27.9279 38.923 -32.9328 56.667 -73.7585 34.2061 -39.0179 -141.403 TIMING: 68200 CPU: 178.731, 0.00261695/step Wall: 178.731, 0.00261695/step, 0.000145386 hours remaining, 200.816406 MB of memory in use. ENERGY: 68200 409.9909 1299.8051 1796.2132 66.3006 -253621.5925 28002.8303 85.1215 0.0000 19617.7057 -202343.6251 169.8320 -221961.3309 -202283.2048 169.4735 144.0348 178.0660 535005.3796 5.6746 5.9773 PRESSURE: 68240 137.928 -70.2636 85.4148 -190.41 135.676 -138.647 37.0552 -141.173 138.2 GPRESSURE: 68240 134.437 -107.852 56.4897 -148.994 211.342 -96.0601 46.378 -167.391 178.486 PRESSAVG: 68240 7.03025 -44.3229 -14.07 -155.981 -35.3529 -109.247 -42.9612 -96.1295 0.706399 GPRESSAVG: 68240 4.93656 -47.8301 -19.3843 -152.91 -40.0063 -101.773 -38.0173 -105.803 8.04058 TIMING: 68240 CPU: 178.832, 0.00253841/step Wall: 178.832, 0.00253841/step, 0.000112818 hours remaining, 200.816406 MB of memory in use. ENERGY: 68240 416.7920 1274.5398 1797.6593 65.8273 -253650.6415 28052.8967 89.2835 0.0000 19656.6649 -202296.9780 170.1693 -221953.6429 -202238.1317 169.6493 137.2678 174.7548 534622.8500 -9.2054 -9.0097 PRESSURE: 68280 117.783 -148.124 -32.5568 -183.445 446.409 78.335 -68.2471 70.231 4.66457 GPRESSURE: 68280 203.81 -149.277 12.4618 -124.74 480.68 57.4482 -128.331 40.0604 -11.9745 PRESSAVG: 68280 42.8794 44.9457 64.259 -38.8103 118.375 2.92332 20.5379 -9.78412 -163.111 GPRESSAVG: 68280 41.3811 38.6356 60.6103 -41.5862 123.129 -3.5267 11.5577 -3.83585 -167.044 TIMING: 68280 CPU: 178.934, 0.0025404/step Wall: 178.934, 0.0025404/step, 8.46799e-05 hours remaining, 200.816406 MB of memory in use. ENERGY: 68280 404.9232 1291.5566 1809.9863 69.8495 -253636.7058 28073.9192 87.7250 0.0000 19658.9950 -202239.7509 170.1894 -221898.7460 -202183.2158 170.1337 189.6188 224.1717 534395.7555 -0.6190 -0.8446 LDB: ============= START OF LOAD BALANCING ============== 182.512 LDB: Largest compute 5788 load 0.018658 is 15.7% of average load 0.118537 LDB: Average compute 0.001356 is 1.1% of average load 0.118537 LDB: TIME 182.515 LOAD: AVG 0.118537 MAX 0.165473 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 200.816 MB LDB: TIME 182.516 LOAD: AVG 0.118537 MAX 0.165473 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.816 MB LDB: TIME 182.516 LOAD: AVG 0.118537 MAX 0.165473 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 200.816 MB LDB: ============== END OF LOAD BALANCING =============== 182.517 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 182.522 PRESSURE: 68320 -122.737 -35.5446 34.0157 -8.92768 -81.8772 -34.4505 26.6831 -72.2085 -301.448 GPRESSURE: 68320 -114.756 -62.1188 7.12188 0.246684 -67.9945 -40.9198 35.3299 5.70814 -228.019 PRESSAVG: 68320 -55.4602 -43.2028 -14.5235 -57.1901 122.632 -63.8563 -38.7821 -81.6669 -73.5179 GPRESSAVG: 68320 -52.563 -40.3086 -13.3672 -51.042 122.179 -65.5988 -36.3445 -79.2007 -74.7288 TIMING: 68320 CPU: 179.047, 0.00282947/step Wall: 179.047, 0.00282947/step, 6.28771e-05 hours remaining, 202.812500 MB of memory in use. ENERGY: 68320 454.4666 1290.3982 1826.2702 71.4003 -253388.1426 27757.6135 88.4883 0.0000 19653.7725 -202245.7331 170.1442 -221899.5056 -202186.6574 170.0716 -168.6877 -136.9232 535179.7027 -2.1153 -1.7044 PRESSURE: 68360 -243.499 13.1386 -44.7042 84.2741 -53.6456 -4.48968 -7.56262 -23.7976 -157.452 GPRESSURE: 68360 -181.688 63.2927 -72.2724 24.6357 -64.4035 1.00396 -14.9084 -94.5599 -108.473 PRESSAVG: 68360 34.1675 93.3059 37.742 148.451 25.593 -67.9594 62.0633 -107.105 -24.7487 GPRESSAVG: 68360 34.2811 88.4273 38.1992 147.292 19.599 -72.9279 64.3952 -102.41 -18.265 TIMING: 68360 CPU: 179.149, 0.00253847/step Wall: 179.149, 0.00253847/step, 2.82052e-05 hours remaining, 202.812500 MB of memory in use. ENERGY: 68360 425.1619 1288.1857 1790.5920 68.4351 -253307.7846 27706.9828 90.1592 0.0000 19710.4361 -202227.8318 170.6348 -221938.2679 -202171.5405 170.6655 -151.5324 -118.1882 535002.2136 11.6706 11.8717 PRESSURE: 68400 5.23996 -141.484 -80.3726 -58.0766 52.7535 -112.244 -7.43306 -65.8382 129.226 GPRESSURE: 68400 27.9358 -67.7072 -69.6865 -97.9049 86.5271 -47.0561 21.1645 -83.2863 173.118 PRESSAVG: 68400 -78.0773 18.6247 -19.6737 103.279 46.3765 -39.0019 30.6012 -31.2315 -47.8951 GPRESSAVG: 68400 -79.0694 16.9102 -22.4208 108.124 49.9728 -31.4502 32.9868 -41.7292 -50.8885 TIMING: 68400 CPU: 179.25, 0.00253433/step Wall: 179.25, 0.00253433/step, 0 hours remaining, 202.812500 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: 68400 413.5196 1283.2958 1798.0696 71.5778 -253375.3990 27902.3696 90.2024 0.0000 19565.2379 -202251.1265 169.3778 -221816.3644 -202190.5931 169.7549 62.4065 95.8602 534492.0682 -26.5320 -26.6617 TCL: Setting parameter langevintemp to 173 TCL: Setting parameter langevinpistontemp to 173 TCL: Running for 600 steps PRESSURE: 68400 9.76049 -139.572 -77.9997 -56.1641 52.3202 -112.079 -5.06011 -65.6741 131.615 GPRESSURE: 68400 28.4922 -67.7936 -69.9866 -97.9913 86.5248 -47.2229 20.8645 -83.4531 172.908 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 413.5196 1283.2958 1798.0696 71.5778 -253375.3989 27902.3696 90.2024 0.0000 19564.6460 -202251.7182 169.3726 -221816.3642 -202193.4877 169.3726 64.5652 95.9752 534492.0682 64.5652 95.9752 PRESSURE: 68440 14.7461 106.98 130.705 141.651 -38.577 -82.4567 217.914 14.617 -79.5975 GPRESSURE: 68440 72.082 66.0795 165.798 226.714 -28.4149 -35.3193 97.177 -71.1607 -39.8276 PRESSAVG: 68440 82.9375 -73.7399 71.1823 -16.9739 -40.2526 -110 160.07 -28.8596 39.4554 GPRESSAVG: 68440 84.3539 -67.5595 73.2887 -20.8125 -41.5157 -113.764 157.638 -17.4286 38.9445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68440 CPU: 179.358, 0.00253987/step Wall: 179.358, 0.00253987/step, 0.000395091 hours remaining, 202.812500 MB of memory in use. ENERGY: 68440 437.1981 1311.3579 1793.8499 69.2422 -253389.1390 27834.0827 94.0505 0.0000 19630.3696 -202218.9881 169.9416 -221849.3577 -202163.2531 170.0584 -34.4761 1.2798 535243.7704 27.3801 27.2609 PRESSURE: 68480 133.979 -36.8187 136.385 -29.7425 -12.1552 -79.6663 225.665 -45.1298 -85.3822 GPRESSURE: 68480 181.906 -87.8616 117.725 22.2091 28.1784 -69.883 248.633 -50.1936 -72.0191 PRESSAVG: 68480 101.517 -1.13647 61.5266 24.6455 -13.0351 -40.5876 142.975 31.8991 -95.4598 GPRESSAVG: 68480 102.215 -9.11855 61.2111 25.7397 -11.3578 -34.5951 145.608 22.9194 -95.6013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68480 CPU: 179.459, 0.00254141/step Wall: 179.459, 0.00254141/step, 0.000367093 hours remaining, 202.812500 MB of memory in use. ENERGY: 68480 436.9516 1301.4997 1793.8630 68.2485 -253493.2701 27886.9144 91.0617 0.0000 19648.4428 -202266.2883 170.0981 -221914.7311 -202206.6840 170.1599 12.1473 46.0218 534703.0836 -2.3261 -1.5813 PRESSURE: 68520 -42.5892 -109.245 17.7166 -88.7382 -44.8182 -79.9926 101.415 -39.7168 -174.62 GPRESSURE: 68520 8.1124 -200.063 -33.1606 -41.7193 -24.0334 -59.7855 104.048 -23.7251 -140.528 PRESSAVG: 68520 7.5799 -50.7488 11.3531 -39.9466 -24.4796 -82.3191 94.7214 -55.6135 34.2815 GPRESSAVG: 68520 9.96459 -52.587 10.8036 -37.2569 -25.6498 -82.6023 90.5503 -49.3442 32.3946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68520 CPU: 179.562, 0.0025713/step Wall: 179.562, 0.0025713/step, 0.00034284 hours remaining, 202.812500 MB of memory in use. ENERGY: 68520 442.6660 1287.9458 1798.5023 65.8981 -253319.9198 27791.2443 86.8136 0.0000 19545.7170 -202301.1329 169.2088 -221846.8498 -202241.3151 169.7480 -87.3425 -52.1496 535098.3531 5.7939 5.5698 PRESSURE: 68560 290.534 -76.092 9.29163 -15.6636 -56.1794 -42.9191 90.2817 -3.2011 37.8907 GPRESSURE: 68560 319.599 5.50834 18.5381 5.76059 -49.3119 -32.0015 47.4832 -21.051 104.49 PRESSAVG: 68560 209.9 2.87096 -28.0271 42.4604 -61.8424 -55.0431 63.5753 -8.16315 -41.1807 GPRESSAVG: 68560 207.618 12.2081 -27.7753 33.0025 -59.3848 -52.3049 62.3596 -13.7808 -40.6931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68560 CPU: 179.665, 0.00255914/step Wall: 179.665, 0.00255914/step, 0.000312784 hours remaining, 202.812500 MB of memory in use. ENERGY: 68560 414.3680 1279.4118 1803.4834 63.2487 -253709.8057 27989.3313 85.5006 0.0000 19779.0162 -202295.4456 171.2285 -222074.4619 -202237.7998 170.4502 90.7484 124.9256 534433.0763 35.6255 35.8468 PRESSURE: 68600 -27.5946 -7.70038 -63.3191 -26.1449 2.21 -141.227 -18.6482 -110.546 -171.71 GPRESSURE: 68600 -27.4776 -6.76855 -62.7088 6.53365 45.2361 -61.6802 11.0021 -117.742 -120.946 PRESSAVG: 68600 45.0711 -12.1768 26.4735 9.96408 28.7323 -62.1161 98.7436 -30.3086 -107.894 GPRESSAVG: 68600 47.0522 -11.3126 23.884 13.569 24.299 -58.7087 110.479 -29.5235 -106.306 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68600 CPU: 179.767, 0.002549/step Wall: 179.767, 0.002549/step, 0.000283222 hours remaining, 202.824219 MB of memory in use. ENERGY: 68600 415.2792 1287.3917 1809.7335 63.2566 -253149.1940 27678.7490 92.1074 0.0000 19501.0209 -202301.6558 168.8218 -221802.6767 -202239.3568 169.6935 -65.6981 -34.3959 534755.2284 -11.3636 -11.6515 PRESSURE: 68640 148.34 47.4774 136.164 39.8019 58.1281 59.3278 101.829 70.2032 -116.774 GPRESSURE: 68640 214.605 5.20837 108.102 75.1752 12.607 127.995 108.15 -13.2741 -38.3864 PRESSAVG: 68640 95.4783 13.4688 30.3401 -10.6678 3.49603 -89.5775 30.3078 -61.4345 11.1981 GPRESSAVG: 68640 90.6357 6.39419 36.9722 -7.19912 4.59622 -88.3843 20.1885 -67.5731 14.9197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68640 CPU: 179.868, 0.00254493/step Wall: 179.868, 0.00254493/step, 0.000254493 hours remaining, 202.824219 MB of memory in use. ENERGY: 68640 412.0406 1282.3757 1779.0709 62.0426 -253356.4607 27921.3314 95.2714 0.0000 19540.7645 -202263.5635 169.1659 -221804.3280 -202204.5840 169.4335 29.8980 62.9417 534625.3458 36.7242 36.7172 PRESSURE: 68680 -11.9398 38.7894 -123.321 52.6954 -56.8751 -4.79562 -131.292 -17.2231 128.911 GPRESSURE: 68680 37.5937 43.3886 -80.6511 32.3146 -46.9066 26.5193 -121.545 3.05017 164.445 PRESSAVG: 68680 13.698 21.3342 42.4228 26.6486 57.8028 0.881708 16.2027 4.78949 -130.429 GPRESSAVG: 68680 15.8477 26.84 41.2199 21.8589 58.0518 -6.70765 19.8658 14.2437 -133.218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68680 CPU: 179.97, 0.0025397/step Wall: 179.97, 0.00253969/step, 0.000225751 hours remaining, 202.824219 MB of memory in use. ENERGY: 68680 444.3919 1273.9410 1799.9624 67.7293 -253497.6286 27997.2208 89.9306 0.0000 19572.2327 -202252.2200 169.4383 -221824.4527 -202189.5492 170.1165 20.0320 51.7107 535031.6582 -19.6429 -19.7728 PRESSURE: 68720 13.4757 56.2922 111.891 104.372 -226.901 -39.6189 174.155 -59.5295 -58.8125 GPRESSURE: 68720 50.8308 50.3427 148.347 98.842 -188.164 -38.0618 108.333 -35.8464 -43.493 PRESSAVG: 68720 2.53451 26.2883 -19.2262 58.2599 85.2273 -51.2061 11.8474 -69.6199 44.4757 GPRESSAVG: 68720 3.86576 24.1864 -26.0552 62.9939 85.7669 -50.5761 12.7517 -71.443 42.5574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68720 CPU: 180.072, 0.00255258/step Wall: 180.072, 0.00255258/step, 0.000198534 hours remaining, 202.824219 MB of memory in use. ENERGY: 68720 442.9789 1268.3102 1783.1797 64.4349 -253216.6768 27761.2359 87.5701 0.0000 19608.2260 -202200.7412 169.7499 -221808.9672 -202141.1584 169.7923 -90.7459 -60.2755 535718.4165 44.0792 44.0634 PRESSURE: 68760 -128.355 122.155 -153.077 173.375 60.6411 -101.191 -86.1118 -140.42 -171.609 GPRESSURE: 68760 -76.9613 140.699 -96.3063 93.1144 117.958 -127.85 -40.833 -105.268 -177.496 PRESSAVG: 68760 112.526 7.54274 5.12649 56.0684 -1.49122 -31.2107 69.5134 -62.367 -46.7919 GPRESSAVG: 68760 110.626 8.4647 -0.940117 55.7449 -0.238255 -31.7061 68.6523 -65.4401 -45.4403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68760 CPU: 180.174, 0.00254152/step Wall: 180.174, 0.00254152/step, 0.000169435 hours remaining, 202.824219 MB of memory in use. ENERGY: 68760 415.1216 1274.3897 1793.1527 61.4199 -253180.5443 27727.6824 89.2623 0.0000 19597.9680 -202221.5476 169.6611 -221819.5156 -202162.0878 170.1610 -79.7743 -45.4998 535704.4798 21.4144 21.6492 PRESSURE: 68800 143.242 -4.87183 56.625 54.6107 97.2259 -126.557 106.173 -150.808 -195.177 GPRESSURE: 68800 194.021 3.26706 62.4195 54.9092 104.832 -144.141 76.6136 -190.729 -149.483 PRESSAVG: 68800 -11.5405 -66.4196 31.3183 -1.10346 69.3723 -83.7111 83.0996 -113.264 -32.4314 GPRESSAVG: 68800 -4.75736 -66.6503 42.0717 -9.14471 65.6847 -82.6632 75.5592 -112.872 -35.3691 TIMING: 68800 CPU: 180.275, 0.00254154/step Wall: 180.275, 0.00254154/step, 0.000141197 hours remaining, 202.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68800 423.3174 1283.4189 1788.9011 63.3739 -253453.5159 27929.2627 93.2116 0.0000 19632.4281 -202239.6022 169.9594 -221872.0303 -202182.2593 170.0959 15.0970 49.7901 535145.9852 8.4668 8.5194 PRESSURE: 68840 159.164 -178.637 -134.534 -163.808 193.146 -240.376 -88.3141 -270.67 11.8721 GPRESSURE: 68840 180.879 -151.421 -90.436 -189 226.616 -232.825 -74.658 -260.783 64.5933 PRESSAVG: 68840 100.525 77.8932 -25.8003 112.293 58.6995 -156.239 32.3525 -187.353 -214.168 GPRESSAVG: 68840 94.4977 78.983 -23.1683 114.855 63.7148 -150.943 36.7389 -193.226 -212.529 TIMING: 68840 CPU: 180.377, 0.00254418/step Wall: 180.377, 0.00254417/step, 0.000113074 hours remaining, 202.824219 MB of memory in use. ENERGY: 68840 420.4939 1267.2675 1804.7059 65.0864 -253610.2875 28049.5361 90.7997 0.0000 19689.5968 -202222.8012 170.4544 -221912.3980 -202163.6518 170.0766 121.3941 157.3629 534817.0415 -18.3146 -18.1054 PRESSURE: 68880 178.111 -159.575 9.66593 -95.7069 -85.4728 -76.4077 25.9531 -76.0201 -23.0304 GPRESSURE: 68880 217.506 -212.661 7.76216 -80.1308 -83.0026 -86.4535 -19.3441 -91.4728 38.5234 PRESSAVG: 68880 244.179 -184.973 43.5147 -158.972 -78.1633 -115.897 73.0952 -130.849 -65.3507 GPRESSAVG: 68880 248.674 -183.569 32.0555 -155.93 -84.5341 -125.354 76.0828 -124.008 -63.257 TIMING: 68880 CPU: 180.479, 0.00254418/step Wall: 180.479, 0.00254418/step, 8.4806e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 68880 413.9450 1315.5876 1779.1617 61.3543 -253334.8120 27805.8165 83.8840 0.0000 19673.8609 -202201.2021 170.3181 -221875.0630 -202143.8749 170.1867 23.2027 57.6757 534827.7104 33.5549 33.6276 PRESSURE: 68920 34.0309 -12.4874 74.9291 -4.0137 -132.493 -57.8452 2.45617 -75.9036 -299.316 GPRESSURE: 68920 48.7291 -34.1636 130.616 14.2937 -83.0416 -103.258 -54.5807 -40.3112 -251.331 PRESSAVG: 68920 174.559 -18.5881 49.6404 24.8053 -47.9565 -30.4951 21.073 -38.2493 -150.898 GPRESSAVG: 68920 170.809 -15.9569 60.8125 23.0628 -44.3237 -23.9187 14.9904 -39.2001 -149.466 TIMING: 68920 CPU: 180.581, 0.00256316/step Wall: 180.581, 0.00256316/step, 5.69592e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 68920 431.2083 1270.6974 1791.5412 64.3134 -253054.3392 27587.5326 91.1368 0.0000 19620.8847 -202197.0248 169.8595 -221817.9095 -202137.3743 169.8591 -132.5925 -95.2145 535113.6773 -8.0984 -7.6601 PRESSURE: 68960 267.608 -1.98668 -126.013 -28.8756 85.2499 -72.743 -247.643 -57.9569 95.7671 GPRESSURE: 68960 303.396 -37.0931 -114.416 -15.7496 96.2946 -69.8335 -322.266 -80.4812 146.079 PRESSAVG: 68960 201.916 -28.9971 -116.191 -33.9169 -46.7569 -98.9732 -229.01 -98.7248 -112.971 GPRESSAVG: 68960 202.026 -32.2774 -112.686 -32.3359 -45.4822 -101.492 -233.887 -103.193 -114.95 TIMING: 68960 CPU: 180.684, 0.00255355/step Wall: 180.684, 0.00255354/step, 2.83727e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 68960 405.7619 1274.3837 1801.8156 63.8541 -253506.9630 27925.4523 85.3296 0.0000 19744.8015 -202205.5643 170.9323 -221950.3658 -202148.7665 170.1580 149.5416 181.9232 534358.7308 14.0627 13.8645 PRESSURE: 69000 1.63043 126.11 66.3176 110.417 -73.1671 59.7971 -47.1534 122.311 18.3612 GPRESSURE: 69000 13.7155 102.683 78.7968 99.7682 -57.4916 72.921 -103.963 52.8819 80.5548 PRESSAVG: 69000 67.8565 -25.662 29.3602 -58.754 -57.5734 -11.2436 -89.8931 29.5275 5.74932 GPRESSAVG: 69000 66.3037 -26.4959 8.49128 -53.3301 -58.1092 -18.5664 -78.731 35.3059 8.14609 TIMING: 69000 CPU: 180.787, 0.00257749/step Wall: 180.787, 0.00257749/step, 0 hours remaining, 202.824219 MB of memory in use. ENERGY: 69000 444.5917 1268.1023 1809.3403 65.3078 -253169.2808 27754.1337 82.2244 0.0000 19602.3388 -202143.2419 169.6990 -221745.5807 -202087.2181 170.4209 -17.7252 12.2596 534644.8608 5.3441 5.4468 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 -1.32512 126.443 66.5525 110.751 -76.7296 62.9715 -46.9184 125.485 17.8926 GPRESSURE: 69000 13.217 103.027 78.7801 100.112 -56.9496 73.1058 -103.98 53.0673 80.2494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 69000 444.5917 1268.1023 1809.3403 65.3078 -253169.2826 27754.1337 82.2244 0.0000 19601.7309 -202143.8515 169.6937 -221745.5825 -202087.5254 169.6937 -20.0540 12.1723 534644.8608 -20.0540 12.1723 PRESSURE: 69040 -87.7084 -79.1425 -76.0523 -109.049 -29.1177 -211.214 -152.435 -144.96 46.2006 GPRESSURE: 69040 -18.9522 -108.419 -91.8469 -104.658 -44.5271 -202.15 -129.812 -90.7474 98.3645 PRESSAVG: 69040 9.89008 9.93889 -99.9372 -18.9093 27.4538 -67.9884 -196.548 1.02791 40.6019 GPRESSAVG: 69040 11.965 0.21662 -85.987 -13.6707 28.5932 -65.4176 -202.398 3.22339 37.0446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69040 CPU: 181.103, 0.00254645/step Wall: 181.103, 0.00254645/step, 0.000396114 hours remaining, 202.824219 MB of memory in use. ENERGY: 69040 423.0063 1310.4017 1804.6531 59.1205 -253275.3537 27742.0326 91.6122 0.0000 19675.3647 -202169.1627 170.3311 -221844.5275 -202106.9773 170.0554 -23.5418 11.6284 534828.5275 25.9819 25.8676 PRESSURE: 69080 185.085 -48.3905 73.4669 -12.0929 84.4967 -39.6109 36.597 40.5717 -269.562 GPRESSURE: 69080 243.519 -57.1081 80.7412 -40.3734 39.1313 -6.8702 33.7353 -67.7347 -194.865 PRESSAVG: 69080 50.4975 -66.6729 53.5931 -56.0876 20.5872 -117.485 0.259221 -39.0399 -38.6074 GPRESSAVG: 69080 52.7696 -47.7276 54.7341 -71.6258 16.3863 -110.958 -1.59004 -45.4243 -37.1959 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69080 CPU: 181.205, 0.00255764/step Wall: 181.205, 0.00255764/step, 0.000369437 hours remaining, 202.824219 MB of memory in use. ENERGY: 69080 400.4757 1300.8555 1790.2374 67.7967 -253149.1760 27672.5948 94.6570 0.0000 19668.1310 -202154.4280 170.2685 -221822.5590 -202090.7165 170.2639 0.0067 29.2619 534690.1447 10.8258 10.6533 PRESSURE: 69120 122.44 3.19909 55.3258 41.6535 210.328 -20.8985 76.8526 -1.82499 207.17 GPRESSURE: 69120 145.834 -57.5528 -15.7058 107.795 269.457 55.8717 113.489 -12.7025 229.663 PRESSAVG: 69120 -101.661 14.9108 -111.818 57.6892 53.5883 -106.306 -125.396 -52.3654 36.6013 GPRESSAVG: 69120 -105.088 8.41278 -115.135 61.789 60.8879 -103.754 -116.178 -50.3134 33.6923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69120 CPU: 181.307, 0.00254247/step Wall: 181.307, 0.00254247/step, 0.000338996 hours remaining, 202.824219 MB of memory in use. ENERGY: 69120 413.2197 1257.4507 1792.4367 72.5919 -253534.3569 27997.4616 89.3980 0.0000 19782.7963 -202129.0020 171.2612 -221911.7983 -202066.1157 170.1240 179.9793 214.9848 534150.0649 -3.8237 -3.5027 PRESSURE: 69160 23.2375 -54.7197 -69.8044 -55.4458 159.739 52.9574 16.0559 7.38015 35.6914 GPRESSURE: 69160 84.4801 -45.7649 -135.555 -108.847 186.748 -12.4308 20.4594 17.0898 52.9812 PRESSAVG: 69160 -6.782 -70.2673 33.544 -58.7171 22.1202 21.8056 86.0141 -1.35569 -12.0995 GPRESSAVG: 69160 -6.14263 -67.816 27.8044 -65.2574 17.9738 15.6615 81.4563 -4.44398 -8.50465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69160 CPU: 181.409, 0.00254734/step Wall: 181.409, 0.00254734/step, 0.000311342 hours remaining, 202.824219 MB of memory in use. ENERGY: 69160 424.1333 1262.7121 1784.8481 64.4625 -253324.3366 27856.3854 84.5212 0.0000 19778.7636 -202068.5104 171.2263 -221847.2740 -202006.3866 170.8555 72.8893 108.0697 534743.3484 1.0796 1.1088 PRESSURE: 69200 -134.279 -61.8452 136.347 -36.0979 25.1152 -71.6249 198.616 -136.562 -238.33 GPRESSURE: 69200 -97.7445 -105.451 196.633 -4.89226 75.4808 -70.765 181.402 -84.1985 -214.188 PRESSAVG: 69200 -103.704 -23.0659 -36.1986 -4.92045 96.4269 -56.8015 60.7425 -116.068 30.5036 GPRESSAVG: 69200 -102.04 -27.9144 -32.8606 0.509959 101.451 -65.1185 66.651 -103.32 24.3428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69200 CPU: 181.511, 0.00255646/step Wall: 181.511, 0.00255646/step, 0.000284051 hours remaining, 202.812500 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: 69200 428.1298 1303.4266 1781.7228 74.5381 -253106.6522 27606.6666 85.1669 0.0000 19800.9592 -202026.0421 171.4184 -221827.0013 -201966.6371 170.4933 -115.8315 -78.8174 534912.4196 7.7422 7.9179 PRESSURE: 69240 19.4594 -140.059 -69.7487 -54.9931 174.404 -21.2748 -34.7112 -98.4592 -147.248 GPRESSURE: 69240 78.4268 -204.751 -146.697 -39.7794 222.388 67.4018 27.4811 -82.4786 -156.696 PRESSAVG: 69240 58.5164 -129.081 -43.8549 -70.265 85.3188 5.57806 -3.20265 -64.572 -141.98 GPRESSAVG: 69240 57.7897 -131.206 -43.4368 -64.2865 83.7297 11.2893 -7.16728 -69.2763 -140.021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69240 CPU: 181.613, 0.00255064/step Wall: 181.613, 0.00255064/step, 0.000255064 hours remaining, 202.812500 MB of memory in use. ENERGY: 69240 415.1591 1274.8639 1795.9773 71.5397 -253292.9923 27812.0843 90.5410 0.0000 19809.6695 -202023.1575 171.4938 -221832.8270 -201962.9524 170.6925 15.5383 48.0394 534996.9836 0.6183 0.4994 PRESSURE: 69280 103.403 41.4503 -94.5801 98.8381 99.8927 30.5028 -55.607 -59.1491 -133.864 GPRESSURE: 69280 112.099 14.8113 -49.0084 115.129 142.099 48.9758 -25.1036 -41.3118 -70.5325 PRESSAVG: 69280 2.12314 61.4136 13.9446 140.553 122.368 14.1968 52.6084 -64.4026 -134.275 GPRESSAVG: 69280 3.72462 55.1976 17.8179 142.684 120.479 21.0959 52.6302 -70.7139 -134.622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69280 CPU: 181.715, 0.00255636/step Wall: 181.715, 0.00255636/step, 0.000227232 hours remaining, 202.812500 MB of memory in use. ENERGY: 69280 419.0613 1269.8659 1797.0978 69.8019 -253143.9302 27796.2979 90.3519 0.0000 19711.7116 -201989.7419 170.6458 -221701.4535 -201927.8148 170.8360 23.1440 61.2219 535290.7816 -3.2612 -3.4726 PRESSURE: 69320 -148.761 -47.5363 47.5626 -29.1988 -115.087 -111.643 59.8811 -209.331 -301.891 GPRESSURE: 69320 -149.666 -82.3634 68.4814 -55.2414 -58.7554 -43.5505 -9.15959 -229.422 -251.541 PRESSAVG: 69320 4.59412 -68.3826 35.322 -34.9563 70.404 -16.0833 67.5841 -122.015 -139.746 GPRESSAVG: 69320 6.56061 -53.9059 32.5374 -47.5332 67.6901 -10.0496 62.9421 -118.384 -139.227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69320 CPU: 181.817, 0.00255482/step Wall: 181.817, 0.00255482/step, 0.000198708 hours remaining, 202.812500 MB of memory in use. ENERGY: 69320 401.7676 1310.4714 1793.6221 76.1900 -252870.3428 27550.0915 87.9488 0.0000 19700.7850 -201949.4665 170.5512 -221650.2515 -201889.3740 171.0474 -188.5798 -153.3206 535561.5029 -21.5826 -21.6589 PRESSURE: 69360 -45.2643 -21.7603 128.049 -11.5573 38.9289 -20.0196 111.225 -27.4447 175.716 GPRESSURE: 69360 16.0403 40.0887 282.252 -74.4653 82.2195 12.3645 79.8291 -38.1871 189.222 PRESSAVG: 69360 36.5431 -30.7697 87.9261 -22.8661 43.8357 -4.47999 82.285 -59.0342 -11.0501 GPRESSAVG: 69360 34.1015 -35.8467 91.4126 -17.536 46.1765 -9.9395 86.0976 -56.125 -9.76809 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69360 CPU: 181.919, 0.0025489/step Wall: 181.919, 0.0025489/step, 0.000169927 hours remaining, 202.812500 MB of memory in use. ENERGY: 69360 406.1154 1273.9795 1812.0581 62.6626 -253219.6138 27880.1818 84.9620 0.0000 19808.2219 -201891.4325 171.4813 -221699.6544 -201832.4882 170.9219 56.4603 95.8273 534639.8147 23.1096 23.5033 PRESSURE: 69400 -33.6201 82.5746 -53.2849 134.943 126.856 -78.8705 -13.2458 -23.7141 -259.356 GPRESSURE: 69400 -33.0092 102.794 -29.61 71.0181 156.452 -88.9292 -7.27853 2.85649 -186.947 PRESSAVG: 69400 -38.0212 -19.6794 13.8422 17.9953 38.1826 -71.1581 10.419 -43.8469 -42.3645 GPRESSAVG: 69400 -38.4325 -25.0274 13.0112 19.7086 35.9682 -70.3887 9.70471 -45.2162 -39.5052 TIMING: 69400 CPU: 182.021, 0.00253094/step Wall: 182.021, 0.00253094/step, 0.000140608 hours remaining, 202.812500 MB of memory in use. ENERGY: 69400 418.9155 1277.7639 1801.1449 67.5899 -252959.9594 27689.0264 83.0863 0.0000 19821.4111 -201801.0215 171.5955 -221622.4326 -201736.2727 171.6445 -55.3734 -21.1680 534664.0471 -14.0677 -13.9898 PRESSURE: 69440 89.2951 -59.5819 44.9797 -50.7637 43.3127 -59.5 100.87 9.18922 -57.0127 GPRESSURE: 69440 108.539 -49.8331 101.19 -89.2696 106.628 -127.297 50.0312 5.35918 -33.6801 PRESSAVG: 69440 -28.0888 -19.2547 30.1034 8.07394 143.172 -27.2415 86.41 34.5583 -45.8256 GPRESSAVG: 69440 -26.7951 -11.6995 31.7515 2.66567 145.661 -35.7148 78.1949 36.7843 -49.0934 TIMING: 69440 CPU: 182.122, 0.00254089/step Wall: 182.122, 0.00254089/step, 0.000112928 hours remaining, 202.812500 MB of memory in use. ENERGY: 69440 417.9978 1323.1363 1788.8837 71.2657 -253033.5730 27698.9354 81.3687 0.0000 19854.3431 -201797.6423 171.8806 -221651.9854 -201736.7442 171.7906 25.1983 60.4959 534262.0519 23.0857 23.2575 PRESSURE: 69480 -301.186 -134.715 -42.0072 -96.6673 -190.741 254.525 38.3225 276.461 -174.948 GPRESSURE: 69480 -272.064 -114.174 -3.50379 -115.261 -206.865 269.937 2.97783 303.622 -85.194 PRESSAVG: 69480 6.82673 -93.8196 -54.1144 -73.2838 18.2777 52.4103 4.90474 100.686 -40.9483 GPRESSAVG: 69480 8.80928 -95.515 -61.5126 -63.0741 14.9796 56.7876 11.6319 92.6926 -40.1353 TIMING: 69480 CPU: 182.224, 0.00253981/step Wall: 182.224, 0.00253981/step, 8.46602e-05 hours remaining, 202.812500 MB of memory in use. ENERGY: 69480 429.7182 1308.0303 1802.3510 70.1442 -252951.9740 27576.3075 84.8943 0.0000 19883.3459 -201797.1827 172.1317 -221680.5285 -201732.9953 171.7279 -222.2915 -188.0409 534732.9696 -5.2813 -5.4488 PRESSURE: 69520 -57.5374 -3.47785 23.3631 63.5824 210.482 -37.2846 112.402 -1.43482 -16.3121 GPRESSURE: 69520 -59.6043 -3.16443 2.94077 32.1324 252.721 -69.854 108.06 22.7955 50.4713 PRESSAVG: 69520 -5.96802 -33.5046 -7.08492 28.3115 47.187 29.5906 98.5647 50.7614 -48.0705 GPRESSAVG: 69520 -6.20319 -35.6785 2.36066 27.2633 49.6628 30.5156 99.867 52.3109 -48.8526 TIMING: 69520 CPU: 182.326, 0.00254265/step Wall: 182.326, 0.00254265/step, 5.65033e-05 hours remaining, 202.812500 MB of memory in use. ENERGY: 69520 442.3664 1276.3933 1799.2270 71.3183 -253161.1815 27907.3328 90.7621 0.0000 19786.4384 -201787.3432 171.2927 -221573.7815 -201725.0019 172.1223 45.5441 81.1958 534140.7738 -2.2839 -1.7977 PRESSURE: 69560 -113.972 -56.1571 79.5346 -55.12 -30.8161 -72.6032 73.2701 -26.7691 35.5873 GPRESSURE: 69560 -91.8424 -61.1278 89.6293 6.21944 -16.0002 37.9975 65.4642 -84.7109 113.861 PRESSAVG: 69560 -110.305 -54.1933 40.8923 -20.3776 105.08 -58.0964 75.1971 -13.9415 -0.435757 GPRESSAVG: 69560 -112.094 -51.301 32.182 -23.3584 109.12 -65.2221 76.5117 -9.45517 -2.8355 TIMING: 69560 CPU: 182.427, 0.00253837/step Wall: 182.427, 0.00253837/step, 2.82041e-05 hours remaining, 202.812500 MB of memory in use. ENERGY: 69560 430.4879 1263.2775 1804.7884 70.1492 -252798.1491 27618.2864 88.0716 0.0000 19811.5674 -201711.5207 171.5103 -221523.0881 -201653.0575 172.0779 -36.4004 2.0060 534584.2102 -1.8866 -1.9362 PRESSURE: 69600 139.017 70.9302 -55.8943 40.0705 113.998 -65.9858 -81.9544 -22.9436 -178.04 GPRESSURE: 69600 105.982 27.6727 -54.9667 78.0841 166.134 -45.0674 -136.2 -54.1686 -93.1993 PRESSAVG: 69600 40.999 -47.2093 -95.4686 -63.019 31.443 -13.1127 -112.821 35.1473 -75.4588 GPRESSAVG: 69600 40.568 -54.5636 -94.0676 -56.8368 28.9461 -10.2326 -115.334 36.5685 -73.0639 TIMING: 69600 CPU: 182.528, 0.00252997/step Wall: 182.528, 0.00252997/step, 0 hours remaining, 202.812500 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: 69600 450.1939 1279.0812 1791.6958 65.1340 -253130.7238 27839.4948 90.6110 0.0000 19947.9279 -201666.5852 172.6907 -221614.5131 -201607.1290 172.0107 24.9918 59.6388 533876.8304 -1.0056 -1.1833 TCL: Setting parameter langevintemp to 175 TCL: Setting parameter langevinpistontemp to 175 TCL: Running for 600 steps PRESSURE: 69600 137.785 70.0133 -56.6231 39.1537 112.739 -69.809 -82.6831 -26.7667 -176.04 GPRESSURE: 69600 106.221 27.3776 -54.3517 77.789 165.996 -44.8817 -135.584 -53.9828 -93.1994 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 450.1939 1279.0812 1791.6958 65.1340 -253130.7237 27839.4949 90.6110 0.0000 19947.3339 -201667.1790 172.6856 -221614.5129 -201608.2618 172.6856 24.8281 59.6728 533876.8304 24.8281 59.6728 PRESSURE: 69640 42.5235 61.621 -22.693 -4.19471 -87.9616 -118.424 -77.2172 -93.5909 -365.103 GPRESSURE: 69640 57.5305 41.027 66.9245 3.1538 -31.1536 -84.9907 -108.399 -69.1961 -337.34 PRESSAVG: 69640 123.004 50.6848 28.7872 3.1611 77.568 -77.6008 -17.1603 -43.8982 -106.708 GPRESSAVG: 69640 125.435 52.2013 35.206 1.39968 73.8002 -77.5368 -19.8733 -45.7967 -105.646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69640 CPU: 182.636, 0.0025435/step Wall: 182.636, 0.0025435/step, 0.000395655 hours remaining, 202.812500 MB of memory in use. ENERGY: 69640 428.8687 1301.7529 1802.0880 64.7323 -252873.6267 27573.7881 99.5125 0.0000 19954.1374 -201648.7467 172.7445 -221602.8841 -201585.4639 172.4716 -136.8469 -103.6542 534667.4767 31.2880 31.1963 PRESSURE: 69680 212.843 64.3219 -138.556 -5.70628 35.0837 36.372 -159.285 44.1077 -161.148 GPRESSURE: 69680 238.525 52.7688 -199.649 12.74 52.0983 4.45373 -158.78 44.5398 -106.242 PRESSAVG: 69680 -13.5471 -9.51063 -170.111 -82.3088 60.2675 -50.6736 -207.81 -31.1712 -171.305 GPRESSAVG: 69680 -17.8897 -4.62713 -177.971 -88.1953 64.4851 -51.9977 -202.234 -31.0722 -171.722 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69680 CPU: 182.738, 0.00254579/step Wall: 182.738, 0.00254579/step, 0.000367725 hours remaining, 202.812500 MB of memory in use. ENERGY: 69680 432.0364 1313.9811 1784.1423 63.2929 -253130.3166 27868.4816 94.4407 0.0000 19965.7564 -201608.1854 172.8451 -221573.9417 -201546.0103 172.0822 28.9265 61.4603 534322.2331 -41.5280 -41.7090 PRESSURE: 69720 -169.028 -116.914 -62.8785 -214.048 -40.9052 -62.3641 -64.2152 -46.1796 -150.36 GPRESSURE: 69720 -128.266 -21.8683 -54.5867 -298.051 -23.5893 -27.7986 -83.0439 -95.3114 -112.943 PRESSAVG: 69720 -1.75159 -61.1503 -77.3285 -146.446 29.0869 -29.3186 -88.2864 -19.5801 -5.06673 GPRESSAVG: 69720 0.697555 -62.5425 -72.4389 -145.046 29.6754 -26.7007 -95.0972 -19.2687 -8.29069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69720 CPU: 182.839, 0.00254429/step Wall: 182.839, 0.00254429/step, 0.000339239 hours remaining, 202.812500 MB of memory in use. ENERGY: 69720 432.7753 1359.6094 1794.2509 65.1850 -252835.1865 27540.7332 84.8570 0.0000 19946.0813 -201611.6944 172.6748 -221557.7757 -201548.1759 172.6735 -120.0976 -88.2660 535298.9602 7.4229 7.3608 PRESSURE: 69760 31.6172 -22.9301 53.1211 -160.34 139.619 -73.2842 57.0724 -53.4112 18.1072 GPRESSURE: 69760 90.4693 -70.0526 44.2137 -163.807 158.31 6.48011 8.97778 -113.527 50.7718 PRESSAVG: 69760 50.8863 2.95422 -8.00268 -110.136 50.4519 -36.6309 -8.45949 -18.0446 -100.439 GPRESSAVG: 69760 54.8233 4.82535 -15.309 -113.944 45.4309 -29.4265 -4.09104 -26.4568 -99.2332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69760 CPU: 182.941, 0.00254814/step Wall: 182.941, 0.00254815/step, 0.00031144 hours remaining, 202.800781 MB of memory in use. ENERGY: 69760 414.6812 1277.5815 1804.6984 67.7943 -252956.6850 27745.2111 82.3736 0.0000 19981.4122 -201582.9326 172.9806 -221564.3448 -201521.1583 172.8325 63.1143 99.8502 534245.3600 0.2998 0.3403 PRESSURE: 69800 98.9374 -69.0099 16.6155 -183.204 69.9492 -138.855 97.2014 -93.0579 4.37475 GPRESSURE: 69800 135.222 -82.3277 101.64 -137.151 111.184 -77.2952 79.8135 -124.634 33.3602 PRESSAVG: 69800 20.5988 -35.224 78.264 -173.03 75.0269 -93.9483 113.525 -57.5619 -67.9684 GPRESSAVG: 69800 15.2648 -37.5228 80.6596 -175.777 79.0646 -102.726 112.677 -54.4487 -67.1566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69800 CPU: 183.043, 0.00255156/step Wall: 183.043, 0.00255156/step, 0.000283507 hours remaining, 202.812500 MB of memory in use. ENERGY: 69800 412.4704 1332.0841 1792.0174 66.1767 -252892.5001 27852.7246 85.3793 0.0000 19785.7836 -201565.8641 171.2870 -221351.6476 -201506.1684 172.3573 57.7538 93.2554 534544.9145 9.2191 9.0576 PRESSURE: 69840 -194.284 -1.73939 70.9085 -32.1891 -43.4379 -116.48 206.011 -89.9649 -108.205 GPRESSURE: 69840 -154.266 20.2926 6.48967 -66.7535 -54.6494 -90.0979 162.923 -67.1393 -34.4716 PRESSAVG: 69840 -17.7393 -82.5062 -81.658 -154.904 92.0749 -76.2259 23.1487 -36.7163 -42.9746 GPRESSAVG: 69840 -16.5144 -80.1807 -84.4721 -156.846 92.9376 -74.2008 26.0508 -30.9151 -46.59 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69840 CPU: 183.146, 0.0025595/step Wall: 183.146, 0.0025595/step, 0.00025595 hours remaining, 202.812500 MB of memory in use. ENERGY: 69840 425.1089 1297.4478 1779.2511 60.8707 -252767.0327 27589.7015 88.6276 0.0000 20045.9720 -201480.0530 173.5395 -221526.0251 -201416.3436 172.6195 -115.3086 -81.1289 535127.2418 10.4537 9.9444 PRESSURE: 69880 206.301 -98.774 -45.9038 -84.3548 72.637 140.004 64.3708 107.168 -109.823 GPRESSURE: 69880 225.213 -92.7208 -77.7488 -28.3801 93.8093 95.8717 63.9173 46.9041 -40.019 PRESSAVG: 69880 -61.0123 -54.454 -49.8543 -51.6358 -5.51407 -76.6207 84.2846 -87.0768 -8.1172 GPRESSAVG: 69880 -61.2321 -59.9065 -47.4143 -45.1055 -4.2365 -83.0947 85.2105 -84.8151 -7.6953 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69880 CPU: 183.248, 0.00255964/step Wall: 183.248, 0.00255964/step, 0.000227524 hours remaining, 202.812500 MB of memory in use. ENERGY: 69880 430.8857 1285.0960 1801.3093 71.0423 -252962.3448 27812.6633 92.0463 0.0000 20008.4741 -201460.8277 173.2149 -221469.3018 -201399.2971 172.9837 56.3715 93.0010 534808.9170 -24.8812 -24.3880 PRESSURE: 69920 -144.319 -172.365 -28.9485 -185.487 52.8792 70.8613 55.0745 19.1619 -100.117 GPRESSURE: 69920 -70.6963 -229.081 -51.6492 -173.158 48.0313 66.2521 120.505 32.1823 -69.3488 PRESSAVG: 69920 34.8244 -144.603 65.1912 -153.499 118.874 35.4348 175.293 -19.862 -39.8702 GPRESSAVG: 69920 35.0928 -141.649 68.0854 -158.697 115.004 37.7872 171.624 -30.5233 -37.5436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69920 CPU: 183.35, 0.00254686/step Wall: 183.35, 0.00254686/step, 0.000198089 hours remaining, 202.812500 MB of memory in use. ENERGY: 69920 416.7023 1303.6758 1785.5511 77.9783 -252726.9367 27596.3592 96.7918 0.0000 19956.6801 -201493.1979 172.7665 -221449.8780 -201427.6457 172.7416 -63.8523 -30.6712 535303.2554 37.9427 37.5177 PRESSURE: 69960 -153.073 -96.3349 -30.8795 -84.9071 99.7796 -89.0916 -21.4897 -147.976 -369.567 GPRESSURE: 69960 -121.78 -104.54 -37.5543 -82.8029 131.267 -131.299 8.88847 -172.435 -331.657 PRESSAVG: 69960 -84.8786 -95.0755 -40.8811 -86.9391 171.365 15.5119 8.19628 -25.8053 -92.6028 GPRESSAVG: 69960 -84.2978 -96.4543 -44.5918 -81.7418 170.633 19.1538 14.6062 -20.1653 -92.4338 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69960 CPU: 183.452, 0.00254348/step Wall: 183.452, 0.00254348/step, 0.000169566 hours remaining, 202.812500 MB of memory in use. ENERGY: 69960 429.0704 1295.3385 1808.3836 65.7911 -252460.4903 27462.5471 98.9304 0.0000 19861.6999 -201438.7292 171.9443 -221300.4291 -201379.7120 172.7516 -140.9534 -107.3899 535061.7098 -2.0387 -2.0330 PRESSURE: 70000 -32.4529 -18.5116 75.7343 -7.39732 132.678 301.942 34.7284 225.596 -193.792 GPRESSURE: 70000 -7.81905 -54.5338 -5.23752 1.64596 159.55 310.931 54.6068 283.829 -132.72 PRESSAVG: 70000 38.9671 -125.667 90.7839 -120.689 261.448 108.397 61.5591 30.4843 -179.478 GPRESSAVG: 70000 42.9004 -127.078 94.0983 -115.491 257.074 108.185 61.3447 37.0904 -178.62 TIMING: 70000 CPU: 183.555, 0.00258081/step Wall: 183.555, 0.00258081/step, 0.000143378 hours remaining, 202.812500 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: 70000 427.7395 1295.8351 1817.5432 58.4462 -252668.2415 27689.0628 92.7077 0.0000 19902.6403 -201384.2667 172.2987 -221286.9070 -201323.5106 172.1980 -31.1889 6.3369 535099.9670 40.3123 40.4512 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 47.2307 -8.10903 63.6384 30.7654 97.7362 47.7213 -11.9289 2.29414 -76.5177 GPRESSURE: 70040 62.7835 4.4402 -10.4357 47.2593 130.658 60.3715 3.25562 -16.6323 -13.583 PRESSAVG: 70040 -17.5674 -72.4913 83.2839 -51.2751 72.9654 88.013 27.6877 20.1519 -123.008 GPRESSAVG: 70040 -21.1704 -73.3078 81.4867 -58.7431 78.8522 89.6021 24.2462 12.1475 -124.903 TIMING: 70040 CPU: 183.675, 0.00299748/step Wall: 183.675, 0.00299748/step, 0.000133221 hours remaining, 202.812500 MB of memory in use. ENERGY: 70040 411.9632 1296.2795 1801.4168 63.3749 -252848.1196 27882.1543 85.7342 0.0000 19935.1439 -201372.0529 172.5801 -221307.1968 -201312.9775 172.4160 22.8164 59.9528 535269.8687 -22.5368 -22.4072 PRESSURE: 70080 20.9888 163.442 -36.3212 152.119 -179.495 -111.678 -133.175 -91.0909 -257.023 GPRESSURE: 70080 51.5109 157.895 -3.49267 76.1233 -182.056 -127.786 -150.939 -53.8612 -181.793 PRESSAVG: 70080 94.0097 -35.7671 40.3851 -17.4323 63.0716 24.4179 -46.7571 19.1887 -126.269 GPRESSAVG: 70080 93.191 -27.7961 39.868 -18.261 62.4829 13.4389 -48.5271 26.5255 -124.984 TIMING: 70080 CPU: 183.778, 0.00257256/step Wall: 183.778, 0.00257256/step, 8.57519e-05 hours remaining, 202.812500 MB of memory in use. ENERGY: 70080 400.0165 1283.9638 1806.3809 62.3276 -252225.6604 27383.5642 89.9221 0.0000 19835.3081 -201364.1770 171.7158 -221199.4852 -201302.9013 172.6923 -138.5096 -104.1128 535927.5326 10.2707 10.2298 PRESSURE: 70120 139.597 30.231 -14.9774 8.46068 114.739 -74.5846 -119.692 -48.4853 -125.802 GPRESSURE: 70120 167.754 11.9772 0.354106 28.6372 143.84 -76.4338 -75.5081 -10.1062 -69.9494 PRESSAVG: 70120 155.031 13.8061 -57.1051 1.94618 -115.244 -92.5659 -153.771 -66.0813 -60.4461 GPRESSAVG: 70120 157.153 9.4058 -52.9782 0.303648 -114.454 -85.5872 -155.132 -64.2208 -62.8312 TIMING: 70120 CPU: 183.88, 0.00255244/step Wall: 183.88, 0.00255244/step, 5.67208e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 70120 420.5885 1270.4836 1787.2600 61.4634 -252627.8549 27674.5163 88.7605 0.0000 19930.5149 -201394.2677 172.5400 -221324.7826 -201332.3391 172.6139 42.8448 80.5479 535191.3962 -6.8863 -6.7105 PRESSURE: 70160 -156.56 -7.36916 -12.9933 -40.8476 -156.366 -14.8777 -48.1214 45.506 -171.986 GPRESSURE: 70160 -128.258 19.5695 -60.8639 32.7275 -119.546 34.3837 -1.59761 14.5 -135.768 PRESSAVG: 70160 -16.2344 -71.7375 -64.7526 -94.0535 35.7533 -41.8232 -134.876 -2.16192 -43.7453 GPRESSAVG: 70160 -18.9619 -67.941 -70.9537 -86.8034 33.3851 -37.3882 -133.609 -14.6443 -39.3667 TIMING: 70160 CPU: 183.982, 0.0025538/step Wall: 183.982, 0.0025538/step, 2.83755e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 70160 435.2240 1283.7930 1802.5213 62.5390 -252427.5680 27323.5985 88.1670 0.0000 20038.0947 -201393.6305 173.4713 -221431.7252 -201330.5780 173.3201 -161.6371 -127.8571 535199.6750 -8.0755 -8.3145 PRESSURE: 70200 55.0907 -150.865 -52.0806 -161.994 10.1121 -70.8167 -36.8243 17.3644 -234.611 GPRESSURE: 70200 118.587 -121.87 -51.0533 -205.421 44.5925 -45.0134 -3.92477 -2.6006 -227.627 PRESSAVG: 70200 8.72317 -91.0206 70.7484 -115.312 14.962 -55.0229 54.7453 22.3398 -64.7769 GPRESSAVG: 70200 9.6639 -88.7782 69.8989 -120.37 17.9872 -57.9368 58.4412 29.6794 -69.0179 TIMING: 70200 CPU: 184.083, 0.00253175/step Wall: 184.083, 0.00253175/step, 0 hours remaining, 202.824219 MB of memory in use. ENERGY: 70200 435.5141 1273.0354 1811.7389 68.5622 -252614.9746 27617.2354 88.6579 0.0000 19889.3448 -201430.8858 172.1836 -221320.2307 -201374.0300 172.8565 -56.4695 -21.4827 534770.7017 -13.6972 -13.7889 TCL: Setting parameter langevintemp to 176 TCL: Setting parameter langevinpistontemp to 176 TCL: Running for 600 steps PRESSURE: 70200 56.803 -150.624 -51.6479 -161.752 10.1892 -70.8051 -36.3918 17.3762 -235.549 GPRESSURE: 70200 118.559 -122.029 -51.0712 -205.58 44.1443 -44.931 -3.94298 -2.5179 -227.944 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 70200 435.5141 1273.0354 1811.7389 68.5622 -252614.9744 27617.2354 88.6579 0.0000 19888.7487 -201431.4818 172.1784 -221320.2305 -201371.0032 172.1784 -56.1856 -21.7467 534770.7017 -56.1856 -21.7467 PRESSURE: 70240 20.2781 -57.0197 12.5658 -97.898 123.769 15.9812 -1.70249 118.797 225.432 GPRESSURE: 70240 80.55 -48.0847 -31.6818 -119.881 165.431 -67.6766 4.86906 133.798 224.406 PRESSAVG: 70240 77.9414 -118.25 -80.4185 -150.741 -49.5959 -45.9381 -73.768 48.2046 -67.0275 GPRESSAVG: 70240 77.6554 -124.39 -81.1536 -146.171 -48.6432 -53.2597 -74.5753 48.0532 -66.4653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70240 CPU: 184.191, 0.00253619/step Wall: 184.191, 0.00253618/step, 0.000394518 hours remaining, 202.824219 MB of memory in use. ENERGY: 70240 408.1484 1283.6394 1794.2217 69.3704 -252747.3396 27703.9409 95.2892 0.0000 19980.1241 -201412.6053 172.9695 -221392.7294 -201349.2485 173.0014 123.1597 156.7956 534243.3456 -12.8940 -12.4844 PRESSURE: 70280 66.5938 -151.933 -157.236 -223.677 -150.596 -7.98713 -217.495 53.3811 -219.053 GPRESSURE: 70280 94.8448 -253.626 -113.998 -246.991 -92.9198 -3.94101 -193.648 114.528 -191.314 PRESSAVG: 70280 161.309 -117.185 -3.69751 -163.155 10.3256 -39.8852 -41.9223 45.4718 -70.491 GPRESSAVG: 70280 158.394 -120.266 -0.116918 -164.253 12.9234 -32.522 -42.5851 39.7344 -70.9848 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70280 CPU: 184.293, 0.00254709/step Wall: 184.293, 0.00254709/step, 0.000367913 hours remaining, 202.824219 MB of memory in use. ENERGY: 70280 440.9203 1287.5231 1771.4351 69.0388 -252442.5383 27475.2938 93.5194 0.0000 19982.7257 -201322.0821 172.9920 -221304.8078 -201263.6238 173.0230 -101.0184 -63.1297 534426.7326 33.7147 33.4441 PRESSURE: 70320 209.987 68.2609 122.722 37.3044 172.696 29.3247 7.92361 67.0843 -234.098 GPRESSURE: 70320 292.854 21.3307 82.1587 26.9219 150.178 53.7896 12.0397 119.662 -188.637 PRESSAVG: 70320 150.08 -44.3795 51.3957 -99.683 65.3069 -61.7641 -43.3812 -10.1662 -181.818 GPRESSAVG: 70320 154.29 -36.6769 52.2363 -103.952 60.3373 -55.7747 -45.8744 -12.2404 -180.47 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70320 CPU: 184.395, 0.00255783/step Wall: 184.395, 0.00255783/step, 0.000341044 hours remaining, 202.824219 MB of memory in use. ENERGY: 70320 427.0736 1281.2282 1805.1142 65.1790 -252761.9754 27828.4270 85.1094 0.0000 19973.2923 -201296.5516 172.9103 -221269.8439 -201232.9769 172.8452 49.5281 84.7984 534250.8182 11.1893 11.3859 PRESSURE: 70360 -42.6508 -147.531 -75.74 -176.764 -191.157 7.62307 -144.493 41.165 -313.139 GPRESSURE: 70360 -9.40538 -81.6151 -53.5114 -171.198 -137.025 -40.0778 -131.873 102.998 -297.117 PRESSAVG: 70360 140.789 -75.3388 68.3145 -114.693 0.518186 -56.3117 -35.8751 -26.1699 -222.209 GPRESSAVG: 70360 139.825 -75.8169 70.9366 -116.676 -1.7863 -57.2313 -37.4818 -30.9224 -219.325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70360 CPU: 184.497, 0.00254896/step Wall: 184.497, 0.00254896/step, 0.000311539 hours remaining, 202.824219 MB of memory in use. ENERGY: 70360 408.5750 1295.5884 1812.3004 73.0736 -252225.5407 27299.8061 85.4491 0.0000 19939.5449 -201311.2033 172.6182 -221250.7482 -201244.0213 173.1988 -182.3157 -147.8491 535457.1005 -26.9673 -27.0956 PRESSURE: 70400 162.571 49.5345 -24.9167 111.891 162.478 -108.137 -30.4756 -101.192 -293.618 GPRESSURE: 70400 187.319 123.726 -112.926 82.7818 169.559 -90.6197 37.4043 -99.4331 -226.257 PRESSAVG: 70400 99.5022 -101.085 -63.7528 -89.7057 126.236 29.1813 -91.6817 50.7076 -178.699 GPRESSAVG: 70400 97.628 -94.1412 -67.9772 -91.3215 128.331 29.867 -90.3892 59.4134 -178.649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70400 CPU: 184.599, 0.00254911/step Wall: 184.599, 0.00254911/step, 0.000283235 hours remaining, 202.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70400 436.2098 1311.2551 1781.1489 64.1832 -252644.3951 27659.4772 89.7816 0.0000 20030.2901 -201272.0491 173.4038 -221302.3392 -201211.2888 173.1035 10.4771 43.5407 534540.7657 15.6796 15.7701 PRESSURE: 70440 48.184 28.6257 -95.1978 89.8297 60.7256 11.632 -82.2594 22.4414 -178.782 GPRESSURE: 70440 55.3783 77.2464 -99.511 44.7317 110.012 50.6174 -7.84563 33.8324 -128.625 PRESSAVG: 70440 39.4407 61.6748 -8.21906 129.808 4.01032 -14.0223 -2.59893 -0.761174 -118.461 GPRESSAVG: 70440 44.1566 54.7895 -7.10753 141.361 0.916145 -17.2622 1.6358 -0.10391 -120.002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70440 CPU: 184.701, 0.00255412/step Wall: 184.701, 0.00255412/step, 0.000255412 hours remaining, 202.824219 MB of memory in use. ENERGY: 70440 420.7830 1281.7929 1809.9843 74.0360 -252582.1419 27617.7089 87.1214 0.0000 20046.6842 -201244.0312 173.5457 -221290.7154 -201183.8662 173.5835 -23.2908 12.2550 535052.0320 -25.0034 -24.9764 PRESSURE: 70480 59.0441 -17.901 92.0369 1.79967 39.2454 27.1536 45.451 75.6572 -166.736 GPRESSURE: 70480 69.7958 -80.4032 110.074 36.4336 65.7945 80.2394 13.3026 113.502 -104.044 PRESSAVG: 70480 175.266 -66.1384 -31.5671 -30.3306 50.9439 33.6701 -43.3138 55.2686 -159.368 GPRESSAVG: 70480 172.056 -68.4083 -31.1113 -38.2345 53.3981 33.126 -50.0747 56.819 -158.871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70480 CPU: 184.803, 0.00255446/step Wall: 184.803, 0.00255446/step, 0.000227063 hours remaining, 202.812500 MB of memory in use. ENERGY: 70480 406.8580 1285.7852 1802.3236 73.3948 -252384.4181 27405.5585 94.0553 0.0000 20055.0319 -201261.4109 173.6180 -221316.4428 -201198.2824 173.2743 -22.8155 10.5154 535298.4474 22.2807 22.1945 PRESSURE: 70520 70.5707 65.5947 -142.288 72.4691 236.806 -117.895 -238.141 -68.5212 29.4566 GPRESSURE: 70520 100.629 11.1328 -159.664 65.8457 272.299 -96.9532 -256.432 -28.1666 52.8392 PRESSAVG: 70520 92.5984 53.5833 4.01054 59.0746 -24.2594 -24.783 -80.674 29.9628 -154.115 GPRESSAVG: 70520 94.6993 52.8161 2.7098 60.6716 -24.5681 -20.3549 -80.2343 31.5508 -155.27 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70520 CPU: 184.905, 0.00254984/step Wall: 184.905, 0.00254984/step, 0.000198321 hours remaining, 202.812500 MB of memory in use. ENERGY: 70520 417.4818 1295.6385 1808.8015 65.2675 -252551.1356 27763.6156 95.0415 0.0000 19905.6257 -201199.6636 172.3245 -221105.2893 -201137.8774 173.1425 112.2777 141.9222 534966.8570 -28.5921 -28.3797 PRESSURE: 70560 -126.536 87.1628 -63.7904 106.61 -375.244 -22.946 -101.446 -11.4852 -468.987 GPRESSURE: 70560 -125.135 104.123 -147.607 182.85 -306.195 17.5537 -93.1714 -5.04592 -450.161 PRESSAVG: 70560 -23.9115 -39.5183 -11.0153 -12.3444 79.7655 39.0815 -71.4916 69.6536 -40.4348 GPRESSAVG: 70560 -28.2725 -36.9797 -10.6568 -11.608 83.9184 36.3529 -73.9662 66.504 -40.1977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70560 CPU: 185.007, 0.00254247/step Wall: 185.007, 0.00254247/step, 0.000169498 hours remaining, 202.812500 MB of memory in use. ENERGY: 70560 407.5702 1267.7857 1796.3614 60.3434 -252055.8837 27129.9688 84.7170 0.0000 20091.4385 -201217.6986 173.9331 -221309.1371 -201161.2112 173.3937 -323.5892 -293.8305 535831.4297 5.1397 5.1494 PRESSURE: 70600 292.541 -178.64 -9.8714 -135.746 164.351 100.509 -6.58304 96.5292 -10.0056 GPRESSURE: 70600 316.732 -222.908 12.4277 -56.3025 178.1 122.893 -36.4692 81.6922 54.8958 PRESSAVG: 70600 205.73 -85.9063 -58.1125 -67.6322 -19.5471 86.6519 -74.3849 83.6891 -111.894 GPRESSAVG: 70600 209.651 -84.0443 -54.1174 -70.2739 -26.9986 89.8869 -77.2309 86.9299 -108.922 TIMING: 70600 CPU: 185.108, 0.00253215/step Wall: 185.108, 0.00253215/step, 0.000140675 hours remaining, 202.812500 MB of memory in use. ENERGY: 70600 417.5762 1294.6663 1808.8167 69.2897 -252759.4182 27828.9653 89.3258 0.0000 20072.9419 -201177.8364 173.7730 -221250.7783 -201111.5150 173.7317 148.9621 183.2425 534315.5910 24.7630 24.5767 PRESSURE: 70640 90.4369 -214.538 -57.5469 -104.054 -153.632 -35.246 -49.389 -33.8501 -146.898 GPRESSURE: 70640 83.3858 -214.893 -87.8618 -118.103 -106.642 20.435 -69.8727 -65.116 -71.8007 PRESSAVG: 70640 132.15 -128.822 -47.1808 -48.5791 -50.7222 44.3484 -33.7304 45.4187 -136.11 GPRESSAVG: 70640 128.596 -132.876 -59.7537 -48.76 -46.6806 42.0555 -18.2409 38.4491 -135.674 TIMING: 70640 CPU: 185.209, 0.0025343/step Wall: 185.209, 0.0025343/step, 0.000112636 hours remaining, 202.824219 MB of memory in use. ENERGY: 70640 418.4476 1303.7578 1819.0580 65.2849 -252400.3461 27497.7862 87.1820 0.0000 20003.5445 -201205.2851 173.1722 -221208.8296 -201146.2596 173.5874 -70.0308 -31.6856 534488.4146 -18.2273 -17.9196 PRESSURE: 70680 9.56588 -171.783 -141.581 -61.7756 172.412 75.8895 -208.708 77.3753 -232.348 GPRESSURE: 70680 60.4588 -147.214 -61.1954 -14.0801 170.479 74.1114 -184.781 68.0197 -170.9 PRESSAVG: 70680 146.458 -102.016 -32.3733 14.8675 44.8429 23.2187 -64.3869 22.7434 -174.895 GPRESSAVG: 70680 143.284 -96.7548 -28.3193 13.6317 44.1591 21.5749 -70.6797 34.8507 -172.004 TIMING: 70680 CPU: 185.311, 0.00254758/step Wall: 185.311, 0.00254758/step, 8.49194e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 70680 419.8405 1269.1884 1797.2109 63.1535 -252552.5172 27634.0739 92.0252 0.0000 20086.8231 -201190.2016 173.8932 -221277.0247 -201125.1253 173.6351 -16.7899 20.0127 534530.5014 5.4684 5.1465 PRESSURE: 70720 -33.0309 22.5961 -4.23386 143.09 278.565 -36.959 -38.5269 -60.0726 -168.794 GPRESSURE: 70720 -19.1894 -34.4055 64.7285 95.0987 301.284 -115.345 -75.7323 53.9651 -100.825 PRESSAVG: 70720 -41.8587 -18.0599 -115.368 93.9039 64.7033 10.2183 -177.682 7.67668 -90.7642 GPRESSAVG: 70720 -36.7455 -25.7566 -109.651 94.6616 66.9166 13.6647 -178.213 -0.866667 -97.4209 TIMING: 70720 CPU: 185.413, 0.00253232/step Wall: 185.413, 0.00253232/step, 5.62737e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 70720 444.7523 1303.4870 1795.4220 61.7770 -252793.1228 27715.5960 92.8626 0.0000 20160.4514 -201218.7745 174.5306 -221379.2260 -201158.2064 173.5485 25.5801 60.4233 533891.4718 -22.6399 -22.4166 PRESSURE: 70760 138.767 -77.8111 -64.2995 20.9484 79.5791 43.7372 11.205 18.4532 118.748 GPRESSURE: 70760 164.283 -119.623 -130.685 58.6528 108.921 37.3297 35.2622 103.584 176.225 PRESSAVG: 70760 52.6346 -8.03003 -47.8038 100.677 99.851 0.811591 -15.9938 -31.5501 -141.453 GPRESSAVG: 70760 53.9638 -5.25622 -49.5211 98.5273 93.7056 0.565659 -20.5389 -27.9459 -136.922 TIMING: 70760 CPU: 185.514, 0.00254466/step Wall: 185.514, 0.00254466/step, 2.8274e-05 hours remaining, 202.824219 MB of memory in use. ENERGY: 70760 419.9588 1304.6609 1804.7241 71.0727 -252634.2203 27688.0182 93.7672 0.0000 20026.2478 -201225.7707 173.3688 -221252.0185 -201164.9248 173.2514 112.3647 149.8099 534445.0149 3.6777 3.5826 PRESSURE: 70800 -0.521261 -70.8103 -23.5546 -50.77 89.3964 27.4186 80.7189 -40.9194 -139.321 GPRESSURE: 70800 26.7067 -51.588 -102.267 -52.4214 108.556 31.3541 117.787 -56.4843 -85.4613 PRESSAVG: 70800 -10.62 -145.562 -107.848 -90.007 104.522 113.357 -14.0153 59.4594 -80.6861 GPRESSAVG: 70800 -13.2495 -140.213 -111.589 -84.0728 110.875 109.463 -9.17223 63.7201 -84.4201 TIMING: 70800 CPU: 185.616, 0.00253688/step Wall: 185.616, 0.00253688/step, 0 hours remaining, 202.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70800 425.7328 1282.7203 1787.3159 70.3074 -252624.0353 27647.6841 94.9789 0.0000 20090.0233 -201225.2725 173.9209 -221315.2958 -201163.3152 173.5697 -16.8154 16.6004 534676.7124 4.4052 4.4017 TCL: Setting parameter langevintemp to 177 TCL: Setting parameter langevinpistontemp to 177 TCL: Running for 600 steps PRESSURE: 70800 -0.83624 -72.0564 -25.113 -52.0163 88.1501 25.3266 79.1604 -43.0109 -139.952 GPRESSURE: 70800 26.6167 -51.5788 -102.449 -52.4124 108.48 31.7603 117.604 -56.0778 -85.6852 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 425.7328 1282.7203 1787.3159 70.3074 -252624.0354 27647.6840 94.9789 0.0000 20089.4225 -201225.8734 173.9157 -221315.2960 -201163.9951 173.9157 -17.5460 16.4706 534676.7124 -17.5460 16.4706 PRESSURE: 70840 52.5702 16.579 21.2362 -40.9126 -132.3 -153.659 114.497 -243.188 -319.6 GPRESSURE: 70840 111.956 -24.7717 1.17567 -77.727 -125.778 -43.224 139.388 -294.924 -270.881 PRESSAVG: 70840 143.682 -28.3014 -11.8211 -55.1515 -59.9585 -45.9146 100.371 -114.034 -74.6102 GPRESSAVG: 70840 141.768 -36.0473 -7.30625 -53.2636 -63.5157 -42.9857 100.299 -120.009 -68.8664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70840 CPU: 185.724, 0.00254833/step Wall: 185.724, 0.00254833/step, 0.000396407 hours remaining, 202.824219 MB of memory in use. ENERGY: 70840 421.0921 1314.1988 1791.5592 63.7475 -252310.5991 27368.9841 94.9891 0.0000 20055.2560 -201200.7724 173.6199 -221256.0284 -201139.8654 173.7028 -133.1101 -94.9010 535323.6629 3.0379 3.1286 PRESSURE: 70880 -120.786 56.9061 -109.559 5.43654 -85.7586 139.841 -113.142 91.5119 -307.918 GPRESSURE: 70880 -45.2167 7.25806 -107.973 45.8255 -33.4453 194.249 -79.3944 -3.07722 -334.682 PRESSAVG: 70880 107.229 9.31772 -1.78908 -49.2814 -1.03939 36.1176 49.9984 -42.1621 -167.646 GPRESSAVG: 70880 110.661 19.5312 0.0140466 -52.7297 -0.701004 34.6568 49.2954 -40.3279 -172.355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70880 CPU: 185.826, 0.00255323/step Wall: 185.826, 0.00255323/step, 0.000368801 hours remaining, 202.824219 MB of memory in use. ENERGY: 70880 434.6368 1274.0325 1826.6727 67.5346 -252173.3788 27360.4118 87.4149 0.0000 19953.0869 -201169.5886 172.7354 -221122.6755 -201103.7899 173.4135 -171.4875 -137.7812 535388.6472 -20.4855 -20.7982 PRESSURE: 70920 66.7736 -109.473 1.75487 -143.506 -0.754859 -55.6829 -42.5011 -68.4796 -26.9079 GPRESSURE: 70920 94.9141 -166.372 -17.3551 -136.501 33.9948 -85.6619 -116.068 -104.101 12.1822 PRESSAVG: 70920 118.508 -64.496 -91.3331 -113.772 27.453 -72.8294 -124.56 -100.86 -92.8234 GPRESSAVG: 70920 115.854 -68.026 -81.861 -116.983 33.4953 -73.0182 -139.347 -103.986 -95.2195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70920 CPU: 185.927, 0.00254376/step Wall: 185.927, 0.00254377/step, 0.000339169 hours remaining, 202.824219 MB of memory in use. ENERGY: 70920 440.8604 1297.1213 1816.7650 68.0816 -252553.4102 27659.2010 89.3753 0.0000 20066.5004 -201115.5052 173.7172 -221182.0055 -201053.7572 173.4694 13.0370 47.0304 534802.4268 17.7124 18.0432 PRESSURE: 70960 -162.223 -111.429 -52.018 -84.4697 -41.1564 1.17919 -108.942 -21.0705 -141.296 GPRESSURE: 70960 -103.583 -42.7448 -27.4522 -77.2593 13.4781 -10.1334 -87.9835 10.2857 -154.91 PRESSAVG: 70960 11.718 -108.417 -58.9126 -104.99 41.5996 6.20268 -114.264 1.20509 -56.2604 GPRESSAVG: 70960 11.2399 -107.772 -74.2891 -104.858 37.075 7.1893 -99.3267 3.73296 -51.9968 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70960 CPU: 186.03, 0.00256084/step Wall: 186.03, 0.00256084/step, 0.000312992 hours remaining, 202.824219 MB of memory in use. ENERGY: 70960 426.2776 1318.5346 1794.4375 62.9698 -252425.3474 27457.9794 88.3086 0.0000 20131.3247 -201145.5153 174.2784 -221276.8400 -201086.0103 174.0050 -114.8920 -81.6714 534859.6406 -0.9809 -1.2273 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: 71000 122.379 42.6685 -42.6234 114.867 130.89 -72.0255 -115.931 -109.265 -31.8204 GPRESSURE: 71000 220.147 -7.00332 -83.4721 102.768 151.049 -111.86 -47.8478 -79.3249 -43.1113 PRESSAVG: 71000 33.2944 -55.8359 -17.9357 -2.43605 -27.4213 -33.8121 -87.2178 -65.8848 -59.1091 GPRESSAVG: 71000 32.4813 -63.9562 -17.3579 3.56058 -21.0904 -35.1586 -86.0411 -65.736 -65.3337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71000 CPU: 186.164, 0.00335628/step Wall: 186.164, 0.00335628/step, 0.00037292 hours remaining, 202.949219 MB of memory in use. ENERGY: 71000 407.6115 1276.3720 1793.4345 73.9614 -252544.4503 27769.0084 90.9796 0.0000 20007.7352 -201125.3476 173.2085 -221133.0828 -201058.5435 173.7945 73.8159 109.3615 534624.8597 -17.7453 -17.9809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 PRESSURE: 71040 -72.9527 28.5616 27.8729 25.1709 39.152 -1.8558 -0.654644 -55.6198 -9.8128 GPRESSURE: 71040 13.2357 34.7776 57.7091 44.4755 88.4345 -1.47041 -20.0737 -78.2688 -34.1351 PRESSAVG: 71040 42.0337 -3.61048 9.35916 28.1933 46.4944 -45.7412 -50.9934 -94.9355 -99.641 GPRESSAVG: 71040 41.7705 -1.98008 13.7135 23.4631 45.0521 -47.2982 -56.6717 -101.571 -97.2515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71040 CPU: 186.268, 0.0026025/step Wall: 186.268, 0.00260251/step, 0.000260251 hours remaining, 202.949219 MB of memory in use. ENERGY: 71040 408.3952 1321.8059 1800.0989 63.8947 -252288.7594 27580.5273 88.5763 0.0000 19941.2423 -201084.2188 172.6329 -221025.4610 -201023.9446 173.4249 -14.5378 22.5117 535029.5361 -3.7043 -3.4763 PRESSURE: 71080 -37.5655 -23.5226 55.5586 -52.8116 153.037 -60.6042 45.6056 -94.5074 -125.064 GPRESSURE: 71080 19.4232 5.50533 70.7391 -35.7533 157.968 -8.56184 23.4908 -97.1367 -81.6735 PRESSAVG: 71080 -1.93195 -33.8472 -5.31385 -46.9983 96.3584 -24.6144 -22.1024 -66.8013 -58.1931 GPRESSAVG: 71080 3.12913 -34.4753 -3.43522 -42.2325 89.4433 -21.4264 -18.2625 -66.5811 -56.3021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71080 CPU: 186.37, 0.00254412/step Wall: 186.37, 0.00254412/step, 0.000226144 hours remaining, 202.949219 MB of memory in use. ENERGY: 71080 433.2643 1262.0637 1795.6192 67.6344 -252293.3146 27526.8381 82.3029 0.0000 20054.5943 -201070.9977 173.6142 -221125.5920 -201015.0568 173.5837 -3.1978 31.9061 535210.1528 12.0778 12.0901 PRESSURE: 71120 -149.613 -2.86515 13.6753 -60.0863 130.592 -47.9887 -24.6272 -52.8183 -46.2532 GPRESSURE: 71120 -110.635 3.61049 -33.9984 -75.2855 168.023 -65.2576 -16.5675 -46.3156 -12.8881 PRESSAVG: 71120 -70.6794 -63.7239 99.9973 -99.7411 87.3672 -41.9838 76.0694 -56.4767 -67.3631 GPRESSAVG: 71120 -74.777 -66.378 98.6771 -104.286 92.6706 -40.1022 73.6579 -57.3619 -68.1202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71120 CPU: 186.472, 0.00254444/step Wall: 186.472, 0.00254444/step, 0.000197901 hours remaining, 202.949219 MB of memory in use. ENERGY: 71120 419.3952 1284.8041 1801.4742 72.8601 -252503.1434 27660.4263 84.7887 0.0000 20172.0065 -201007.3882 174.6306 -221179.3947 -200947.9091 174.0587 -21.7582 14.8334 535191.2366 -16.8917 -16.7422 PRESSURE: 71160 -45.1136 -53.5114 94.4192 -94.9165 75.2742 24.6856 26.5147 8.30242 -225.244 GPRESSURE: 71160 -3.24832 -59.631 96.07 -61.417 145.442 66.0671 1.96312 12.0047 -230.459 PRESSAVG: 71160 151.421 3.68842 12.9479 -51.2063 109.593 -24.0684 -48.3824 -31.0748 -146.037 GPRESSAVG: 71160 153.778 4.71462 14.5336 -45.4066 107.077 -26.513 -49.077 -31.1433 -146.628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71160 CPU: 186.574, 0.00254365/step Wall: 186.574, 0.00254365/step, 0.000169577 hours remaining, 203.148438 MB of memory in use. ENERGY: 71160 413.6843 1314.4593 1815.3437 79.7720 -252333.3185 27456.0383 87.9988 0.0000 20132.4958 -201033.5263 174.2886 -221166.0221 -200970.4416 174.7496 -65.0280 -29.4219 535130.2662 38.3259 38.0756 PRESSURE: 71200 -129.587 -129.018 -96.7977 -143.941 -10.5553 20.2339 -133.929 -11.6859 -294.366 GPRESSURE: 71200 -110.902 -156.823 -144.378 -133.391 33.6524 20.3097 -111.179 -1.46237 -250.412 PRESSAVG: 71200 49.1424 -43.4198 46.9217 -67.8543 96.5888 56.7988 1.37025 30.8823 -161.002 GPRESSAVG: 71200 45.3371 -33.5182 43.744 -77.3048 97.4662 47.0301 -0.872876 42.9294 -157.929 TIMING: 71200 CPU: 186.675, 0.00254268/step Wall: 186.675, 0.00254268/step, 0.00014126 hours remaining, 203.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 71200 400.3600 1318.5288 1799.3646 67.0964 -252062.2114 27333.4634 87.5757 0.0000 20036.0779 -201019.7445 173.4539 -221055.8224 -200955.8986 173.5846 -144.8360 -109.2206 535202.8522 -5.0903 -5.0418 PRESSURE: 71240 -79.9875 -201.726 -152.857 -220.302 159.263 25.7634 -195.86 -16.9481 -202.685 GPRESSURE: 71240 -76.5814 -208.561 -155.677 -233.731 191.317 29.1329 -263.923 15.135 -140.647 PRESSAVG: 71240 58.1118 -106.161 -84.8334 -126.291 106.943 65.9146 -125.881 23.1765 -155.259 GPRESSAVG: 71240 60.8563 -115.396 -89.0483 -124.832 109.386 74.4978 -127.477 6.6989 -161.32 TIMING: 71240 CPU: 186.777, 0.00254484/step Wall: 186.777, 0.00254484/step, 0.000113104 hours remaining, 203.148438 MB of memory in use. ENERGY: 71240 410.2990 1267.1515 1805.2781 67.3654 -252143.5320 27305.3217 88.8642 0.0000 20189.3704 -201009.8816 174.7809 -221199.2521 -200944.1694 173.5590 -41.1364 -8.6373 534212.1806 3.2656 2.9739 PRESSURE: 71280 124.808 -129.271 -48.914 -31.45 -262.691 164.913 -82.9582 150.398 -102.128 GPRESSURE: 71280 99.178 -64.7269 -75.1849 -65.0277 -208.549 133.977 -60.1363 163.89 -29.6289 PRESSAVG: 71280 206.784 -95.2249 -140.979 -64.6167 -31.0619 58.8326 -186.217 32.5519 -135.557 GPRESSAVG: 71280 207.896 -91.0735 -141.334 -67.583 -34.8505 54.906 -181.185 42.9021 -134.151 TIMING: 71280 CPU: 186.88, 0.0025695/step Wall: 186.88, 0.0025695/step, 8.565e-05 hours remaining, 203.148438 MB of memory in use. ENERGY: 71280 417.3040 1280.5209 1810.0469 72.4173 -252361.2209 27470.0680 89.1190 0.0000 20226.8434 -200994.9014 175.1053 -221221.7448 -200934.3224 174.4378 -80.0034 -46.3333 534263.1214 13.3882 12.9648 PRESSURE: 71320 -133.842 41.4419 -156.796 171.826 -80.7256 149.333 -110.698 167.024 -336.007 GPRESSURE: 71320 -95.0633 42.8531 -112.479 138.048 -52.6282 231.728 -81.1299 109.286 -303.505 PRESSAVG: 71320 0.719947 -80.6118 -120.13 42.922 -0.562248 62.1547 -108.616 62.0289 -5.95697 GPRESSAVG: 71320 4.47782 -82.0209 -119.984 51.815 -4.05625 68.2511 -105.455 48.1113 -6.47233 TIMING: 71320 CPU: 186.982, 0.00254842/step Wall: 186.982, 0.00254842/step, 5.66315e-05 hours remaining, 203.148438 MB of memory in use. ENERGY: 71320 442.3809 1305.2955 1797.3956 61.9233 -252187.4790 27289.6845 88.4122 0.0000 20123.4915 -201078.8955 174.2106 -221202.3870 -201013.0046 174.1970 -183.5248 -150.3989 534656.1459 -1.9331 -2.0169 PRESSURE: 71360 354.652 12.3829 -101.248 127.728 211.454 68.8813 -41.3988 105.231 120.897 GPRESSURE: 71360 389.748 -46.9477 -128.402 161.752 257.204 158.815 -36.9512 77.6969 138.217 PRESSAVG: 71360 60.9363 -110.473 -59.5551 21.7062 104.671 73.1796 -13.3665 97.8484 -134.437 GPRESSAVG: 71360 56.5623 -103.864 -60.5169 12.3808 108.595 69.5223 -20.3545 108.225 -135.285 TIMING: 71360 CPU: 187.084, 0.0025483/step Wall: 187.084, 0.0025483/step, 2.83145e-05 hours remaining, 203.250000 MB of memory in use. ENERGY: 71360 427.3866 1315.5355 1798.1495 68.1381 -252783.9059 27895.2803 91.4161 0.0000 20101.2586 -201086.7412 174.0181 -221187.9999 -201032.7958 173.8498 229.0010 261.7229 534278.0173 10.3903 9.9574 PRESSURE: 71400 27.0203 74.2432 40.7063 80.9197 0.157715 -103.443 84.6555 -33.7644 -95.4401 GPRESSURE: 71400 43.0521 -10.786 59.0419 70.7977 39.1229 -44.6651 95.6091 -52.7431 -53.626 PRESSAVG: 71400 93.0488 -27.0176 -49.3175 39.0915 -32.2566 11.4818 16.46 64.161 -70.4215 GPRESSAVG: 71400 90.8501 -30.6188 -35.9155 39.2826 -28.2025 4.17321 18.3802 70.5987 -71.359 TIMING: 71400 CPU: 187.186, 0.00254828/step Wall: 187.186, 0.00254828/step, 0 hours remaining, 203.347656 MB of memory in use. ENERGY: 71400 447.9158 1315.6712 1782.5961 69.7434 -252350.5780 27507.0846 95.3292 0.0000 20024.1831 -201108.0546 173.3509 -221132.2376 -201048.8830 174.1961 -22.7540 9.5163 534712.6561 -3.2097 -2.9038 TCL: Setting parameter langevintemp to 178 TCL: Setting parameter langevinpistontemp to 178 TCL: Running for 600 steps PRESSURE: 71400 27.5695 75.1305 41.0089 81.8067 1.58117 -102.026 84.9578 -32.3482 -96.1281 GPRESSURE: 71400 42.7175 -11.0495 58.6508 70.5338 38.6309 -44.682 95.2177 -52.7602 -53.796 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 71400 447.9158 1315.6712 1782.5961 69.7434 -252350.5790 27507.0847 95.3292 0.0000 20023.5785 -201108.6601 173.3457 -221132.2386 -201046.3000 173.3457 -22.3258 9.1841 534712.6561 -22.3258 9.1841 PRESSURE: 71440 211.676 53.2399 -81.2073 17.0592 -6.52493 -29.9657 -57.177 75.7077 -166.281 GPRESSURE: 71440 243.912 69.1224 -84.5153 98.9438 -11.3195 -1.41346 -15.3549 90.7904 -84.45 PRESSAVG: 71440 10.7371 83.4833 -65.892 58.6674 51.0868 -67.2749 -29.6433 25.1954 -28.6684 GPRESSAVG: 71440 14.3457 82.4626 -79.6143 61.8876 45.4779 -54.0801 -23.8548 17.2523 -25.6961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71440 CPU: 187.294, 0.00256434/step Wall: 187.294, 0.00256434/step, 0.000398897 hours remaining, 203.347656 MB of memory in use. ENERGY: 71440 429.8581 1291.6804 1787.0874 72.0677 -252318.4394 27566.3678 89.6234 0.0000 20005.4517 -201076.3030 173.1887 -221081.7547 -201010.7057 173.7615 12.9565 49.3807 534804.7762 11.0519 11.3758 PRESSURE: 71480 172.875 43.6975 -99.642 61.874 -261.605 -19.8058 -80.37 66.7125 -217.246 GPRESSURE: 71480 139.595 -55.9552 -79.6984 166.064 -224.258 34.8902 -123.474 84.1227 -122.367 PRESSAVG: 71480 40.6777 -16.6877 -94.8987 -32.0935 42.2936 -57.5218 -66.743 35.5723 -75.5743 GPRESSAVG: 71480 43.7693 -19.0766 -91.5412 -29.0052 44.6487 -67.4814 -74.3467 39.169 -81.3334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71480 CPU: 187.396, 0.00256076/step Wall: 187.396, 0.00256076/step, 0.000369888 hours remaining, 203.347656 MB of memory in use. ENERGY: 71480 440.2405 1282.8441 1809.4575 70.4041 -252240.6966 27430.3286 93.5193 0.0000 20070.7972 -201043.1053 173.7544 -221113.9025 -200980.8479 173.6926 -101.9918 -69.0104 535014.0332 2.4657 2.3615 PRESSURE: 71520 37.6119 118.423 59.3542 190.159 163.522 -8.0801 95.8349 16.0932 -119.228 GPRESSURE: 71520 65.3492 143.8 100.745 178.713 191.256 -96.3846 1.46067 54.8777 -71.2891 PRESSAVG: 71520 84.9789 65.576 14.8895 117.868 60.3036 -10.7678 40.6961 44.4874 -142.096 GPRESSAVG: 71520 80.5338 61.6164 15.4297 117.442 57.5796 2.79932 51.811 38.5644 -134.644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71520 CPU: 187.499, 0.00256554/step Wall: 187.499, 0.00256554/step, 0.000342072 hours remaining, 203.347656 MB of memory in use. ENERGY: 71520 401.4347 1311.8028 1784.4594 68.7183 -252297.6250 27531.8206 93.7036 0.0000 20096.4810 -201009.2047 173.9768 -221105.6857 -200948.9730 173.9335 27.3023 61.7722 534258.0887 1.0622 1.1565 PRESSURE: 71560 83.8551 -61.8735 -99.9338 34.7291 -71.8144 -225.777 -149.744 -261.781 7.21502 GPRESSURE: 71560 55.6696 -61.4591 -61.9148 68.3034 21.2253 -177.679 -244.847 -325.082 53.5044 PRESSAVG: 71560 45.667 22.5194 13.3617 115.422 -9.5837 -15.1295 -3.48722 -17.4275 30.3287 GPRESSAVG: 71560 42.9483 26.6852 11.2712 109.011 -4.2062 -23.306 -7.28302 -8.82914 27.6872 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71560 CPU: 187.601, 0.0025563/step Wall: 187.601, 0.0025563/step, 0.000312436 hours remaining, 203.347656 MB of memory in use. ENERGY: 71560 438.4808 1315.6646 1807.9879 69.2217 -252385.3181 27587.5915 87.2777 0.0000 20092.5745 -200986.5194 173.9430 -221079.0939 -200926.1679 174.3009 6.4186 43.4664 534372.4553 22.1373 22.1431 PRESSURE: 71600 -134.821 46.7986 51.2002 113.034 -12.4808 -73.5578 -46.3968 -121.834 -269.159 GPRESSURE: 71600 -90.9146 36.3883 56.8596 71.1096 8.55889 14.4159 -28.3592 -86.4908 -229.077 PRESSAVG: 71600 51.1685 -4.86556 71.9323 64.6882 40.1077 -61.5181 3.07733 -110.38 -72.6486 GPRESSAVG: 71600 57.5285 -7.57145 74.6476 72.8415 38.1429 -55.7504 3.89853 -121.984 -77.5339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71600 CPU: 187.704, 0.00256258/step Wall: 187.704, 0.00256259/step, 0.000284732 hours remaining, 203.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 71600 431.7172 1343.3856 1799.6438 67.0249 -252079.1420 27287.8605 94.8298 0.0000 20088.1002 -200966.5798 173.9042 -221054.6800 -200904.3985 174.2920 -138.8205 -103.8110 534841.9791 6.2092 6.0458 PRESSURE: 71640 -112.152 -22.5429 42.5636 73.1876 -98.6971 -113.215 -25.7719 -159.627 -149.945 GPRESSURE: 71640 -76.3575 -20.3467 18.9982 95.3168 -31.5257 -188.759 -54.4668 -86.7505 -138.709 PRESSAVG: 71640 4.03775 -19.4834 63.0763 64.0726 -0.571037 21.7442 -34.7117 -23.1143 -4.98663 GPRESSAVG: 71640 0.608403 -15.2307 65.3738 67.0809 1.96197 16.6759 -42.229 -16.2328 -3.55667 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71640 CPU: 187.805, 0.00254068/step Wall: 187.805, 0.00254068/step, 0.000254068 hours remaining, 203.347656 MB of memory in use. ENERGY: 71640 434.9782 1305.7889 1802.7672 68.0850 -252239.2543 27464.7367 95.8585 0.0000 20124.0089 -200943.0310 174.2151 -221067.0399 -200877.1143 174.1519 -120.2647 -82.1974 534651.5926 -0.5066 -0.3288 PRESSURE: 71680 -111.15 -121.909 78.9834 -59.5202 -86.4623 53.39 65.4619 31.1993 -133.833 GPRESSURE: 71680 -30.8921 -159.052 45.4434 -60.4587 -23.6874 28.5007 38.0669 52.1541 -159.816 PRESSAVG: 71680 34.982 -45.2129 23.3901 38.2388 -18.0365 -114.2 -16.6783 -148.987 -42.6306 GPRESSAVG: 71680 37.5982 -44.136 18.1527 31.7659 -24.0945 -122.032 -7.17948 -143.791 -39.0144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71680 CPU: 187.907, 0.00254424/step Wall: 187.907, 0.00254424/step, 0.000226155 hours remaining, 203.347656 MB of memory in use. ENERGY: 71680 440.1510 1308.8153 1794.5957 71.7137 -251859.9792 27173.0877 90.5347 0.0000 20035.5006 -200945.5805 173.4489 -220981.0811 -200881.7525 173.5839 -110.4817 -71.4653 534928.3698 -8.5617 -8.5036 PRESSURE: 71720 71.5813 3.19914 -85.4902 2.88036 -135.134 -134.808 -121.978 -163.294 -138.928 GPRESSURE: 71720 88.5551 1.12951 -1.22073 11.5556 -85.9441 -148.55 -201.556 -127.667 -87.7004 PRESSAVG: 71720 38.3175 13.1881 33.8035 34.7124 30.9468 -30.8109 13.3863 -62.5537 -97.4894 GPRESSAVG: 71720 37.8937 6.66393 37.1856 33.9796 35.6043 -24.9223 3.58437 -66.8743 -101.213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71720 CPU: 188.009, 0.00254259/step Wall: 188.009, 0.00254259/step, 0.000197757 hours remaining, 203.347656 MB of memory in use. ENERGY: 71720 440.7631 1312.6307 1799.8783 63.6422 -252074.0844 27395.6644 88.3378 0.0000 20109.8584 -200863.3095 174.0926 -220973.1679 -200799.4582 173.8487 -67.4934 -28.3631 534228.2670 -9.4084 -9.2381 PRESSURE: 71760 -132.094 38.4929 -80.9404 14.2846 -67.4362 -7.99232 -143.907 1.97026 -138.924 GPRESSURE: 71760 -87.6034 7.70609 -73.4299 45.0223 -43.7241 7.83171 -159.083 39.046 -96.5497 PRESSAVG: 71760 89.345 13.191 -62.9108 5.84693 -2.26141 12.9503 -116.954 6.37725 -125.102 GPRESSAVG: 71760 89.2209 24.8901 -55.5143 4.73053 -9.21117 7.12514 -121.466 7.77776 -117.281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71760 CPU: 188.111, 0.00254269/step Wall: 188.111, 0.00254269/step, 0.000169513 hours remaining, 203.347656 MB of memory in use. ENERGY: 71760 435.8272 1353.5404 1809.0890 70.3596 -252067.9700 27263.3966 85.1499 0.0000 20265.1844 -200785.4228 175.4373 -221050.6072 -200722.2863 174.9701 -112.8181 -75.9591 534652.1205 -12.6728 -12.4236 PRESSURE: 71800 191.183 -35.1323 -48.4469 -46.54 -49.4845 -32.9677 -145.206 29.2518 107.228 GPRESSURE: 71800 216.382 84.9592 -58.3926 -100.474 40.5077 -78.5991 -145.671 27.1601 96.2605 PRESSAVG: 71800 62.9152 -21.3191 -1.97965 -46.1886 -44.7814 28.6542 -92.2132 72.062 24.5722 GPRESSAVG: 71800 64.3431 -24.1275 -7.57531 -51.9154 -37.7684 42.4269 -82.7815 70.162 16.689 TIMING: 71800 CPU: 188.213, 0.00255301/step Wall: 188.213, 0.00255301/step, 0.000141834 hours remaining, 203.347656 MB of memory in use. ENERGY: 71800 418.2745 1331.5176 1785.2419 62.3454 -252296.8954 27587.7027 84.9057 0.0000 20296.8571 -200730.0505 175.7115 -221026.9076 -200669.9127 175.2678 82.9756 117.7168 534689.9610 14.2353 14.4212 PRESSURE: 71840 304.589 -47.426 -55.6754 -66.996 117.483 81.1646 -99.8755 127.024 -110.245 GPRESSURE: 71840 360.777 -12.8771 -15.9667 -24.3657 170.878 22.4729 -163.53 226.37 -108.045 PRESSAVG: 71840 75.4823 54.8845 -31.816 40.6477 -45.2323 -37.2586 -111.209 17.0924 -65.833 GPRESSAVG: 71840 74.886 49.7469 -34.4852 48.1128 -48.3992 -53.8221 -113.344 14.8959 -60.7281 TIMING: 71840 CPU: 188.315, 0.00256091/step Wall: 188.315, 0.00256091/step, 0.000113818 hours remaining, 203.347656 MB of memory in use. ENERGY: 71840 455.8816 1326.5393 1787.9893 71.1788 -252223.3025 27619.4924 85.7088 0.0000 20132.7616 -200743.7508 174.2909 -220876.5124 -200681.1441 175.3060 103.9422 141.2032 534371.7601 -11.8610 -11.4137 PRESSURE: 71880 -81.4937 -52.5811 86.7607 -83.9437 -123.295 -114.525 98.4479 -90.0864 -141.501 GPRESSURE: 71880 -50.9441 -34.0017 40.0777 -51.9413 -84.8277 -107.052 94.3983 -118.609 -107.462 PRESSAVG: 71880 64.5554 -102.325 -28.5268 -135.648 -61.0675 -0.93814 -40.8753 29.5365 -112.037 GPRESSAVG: 71880 66.0102 -99.7517 -25.5138 -138.74 -62.446 14.867 -40.9603 29.7054 -111.424 TIMING: 71880 CPU: 188.417, 0.00254417/step Wall: 188.417, 0.00254417/step, 8.48057e-05 hours remaining, 203.347656 MB of memory in use. ENERGY: 71880 450.7252 1297.4418 1798.2163 66.9358 -252001.7163 27338.1011 89.4834 0.0000 20262.2386 -200698.5741 175.4118 -220960.8127 -200632.4433 174.7493 -115.4299 -81.0780 535403.5290 -36.1830 -35.9533 PRESSURE: 71920 55.671 18.0107 8.94808 60.6055 48.6657 111.186 84.9388 150.637 145.569 GPRESSURE: 71920 95.9569 94.0897 -18.7958 14.9389 57.1421 34.6315 96.5 248.135 208.05 PRESSAVG: 71920 -15.8398 0.448038 -13.6015 2.98878 64.7573 45.2869 25.9517 77.5443 -14.9726 GPRESSAVG: 71920 -19.1025 -2.31184 -11.2043 10.5473 68.6151 33.6972 21.2923 77.5396 -14.2923 TIMING: 71920 CPU: 188.519, 0.00254534/step Wall: 188.519, 0.00254534/step, 5.65631e-05 hours remaining, 203.347656 MB of memory in use. ENERGY: 71920 432.5124 1307.4990 1828.0444 78.1166 -252313.9815 27690.7510 102.0747 0.0000 20202.5085 -200672.4749 174.8947 -220874.9834 -200613.0776 174.9184 83.3019 120.3830 534832.0338 11.3150 11.7401 PRESSURE: 71960 53.3169 -40.4644 149.686 43.8092 -208.772 -14.3463 200.246 19.1811 -81.6354 GPRESSURE: 71960 132.008 -49.7363 142.459 19.3826 -193.914 20.4639 160.533 14.6105 -66.4247 PRESSAVG: 71960 121.897 -47.7019 49.4666 23.3746 -105.769 -97.2089 127.435 -59.8193 -42.9635 GPRESSAVG: 71960 126.044 -45.7537 48.7103 14.551 -108.825 -91.052 126.53 -58.4121 -43.1262 TIMING: 71960 CPU: 188.621, 0.00255802/step Wall: 188.621, 0.00255802/step, 2.84225e-05 hours remaining, 203.347656 MB of memory in use. ENERGY: 71960 442.0539 1302.8206 1798.6844 70.8624 -252066.2807 27443.1290 96.0197 0.0000 20280.2078 -200632.5029 175.5673 -220912.7107 -200567.2668 175.4331 -79.0302 -42.7767 535033.7646 -8.9452 -8.6357 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72000 -45.2538 61.3989 0.818656 82.8074 -41.0525 78.3534 9.85565 59.5198 -164.16 GPRESSURE: 72000 -82.1138 58.8935 -8.18267 82.1068 -8.43096 25.3902 -4.21619 23.4208 -54.7447 PRESSAVG: 72000 27.5819 -18.5636 53.9695 40.0558 -28.9438 -27.4077 79.0618 -21.5414 -64.2099 GPRESSAVG: 72000 25.7668 -21.1923 54.4212 41.1458 -30.0978 -29.4804 84.6794 -16.4985 -61.5282 TIMING: 72000 CPU: 188.771, 0.00375056/step Wall: 188.771, 0.00375056/step, 0 hours remaining, 203.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 423.1568 1322.2157 1813.1585 74.3467 -251884.6470 27343.9920 91.5978 0.0000 20180.1715 -200636.0080 174.7013 -220816.1795 -200576.7775 174.9892 -83.4888 -48.4298 535286.5814 -21.8573 -21.9531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 TCL: Setting parameter langevintemp to 179 TCL: Setting parameter langevinpistontemp to 179 TCL: Running for 600 steps PRESSURE: 72000 -44.6822 62.5585 1.09658 83.9669 -41.1696 79.7019 10.1337 60.8683 -161.642 GPRESSURE: 72000 -82.9239 59.1974 -8.23158 82.4107 -8.43498 25.5501 -4.26496 23.5807 -54.7011 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 423.1568 1322.2157 1813.1585 74.3467 -251884.6470 27343.9920 91.5978 0.0000 20179.5516 -200636.6280 174.6959 -220816.1795 -200575.3982 174.6959 -82.4980 -48.6867 535286.5814 -82.4980 -48.6867 PRESSURE: 72040 53.7583 -168.019 65.5453 -195.495 -80.6704 -150.138 7.28361 -167.898 83.5054 GPRESSURE: 72040 61.9745 -131.569 78.9083 -234.179 -8.57052 -106.413 -46.5521 -197.82 112.247 PRESSAVG: 72040 96.9624 -93.636 91.6092 -99.4479 -86.0625 -47.31 65.3297 -68.2121 26.7821 GPRESSAVG: 72040 93.762 -87.135 82.6282 -106.033 -79.645 -46.4472 63.7747 -76.756 23.2514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72040 CPU: 188.881, 0.00255852/step Wall: 188.881, 0.00255852/step, 0.000397993 hours remaining, 203.347656 MB of memory in use. ENERGY: 72040 441.6525 1313.6208 1823.1063 64.3075 -252169.2765 27587.3652 87.7254 0.0000 20270.0266 -200581.4722 175.4792 -220851.4988 -200521.3607 175.1416 18.8644 55.2171 534796.8894 12.5607 12.4561 PRESSURE: 72080 47.0222 -79.8339 73.5414 -129.025 -51.1947 -87.4949 63.7516 -61.7217 -121.809 GPRESSURE: 72080 27.5297 -42.501 90.6208 -97.1485 9.97333 -119.306 -26.2548 -33.0232 -45.3997 PRESSAVG: 72080 -84.8111 -49.0598 152.963 -89.7385 69.349 -122.767 111.955 -115.558 -39.8967 GPRESSAVG: 72080 -81.8325 -52.9535 152.145 -84.4562 69.9793 -125.72 105.865 -107.933 -43.1321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72080 CPU: 188.984, 0.00256446/step Wall: 188.984, 0.00256446/step, 0.000370421 hours remaining, 203.347656 MB of memory in use. ENERGY: 72080 448.8095 1292.9503 1800.9889 69.0835 -252038.6805 27408.0426 82.5262 0.0000 20384.2151 -200552.0643 176.4677 -220936.2794 -200489.1859 176.1521 -41.9938 -2.6322 534802.6140 -18.4529 -18.3284 PRESSURE: 72120 -106.488 154.469 -37.7317 68.8577 -38.0929 -14.9145 -44.8071 24.483 -186.811 GPRESSURE: 72120 -54.6472 189.363 -1.95187 96.8353 -14.2004 -20.818 -74.4639 -26.6084 -159.91 PRESSAVG: 72120 64.726 8.52815 14.2772 -59.8092 -11.5034 -57.4741 0.5452 -26.6786 -8.1474 GPRESSAVG: 72120 64.1983 12.6519 20.6379 -53.7005 -14.7967 -58.361 9.91036 -29.5656 -4.92773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72120 CPU: 189.086, 0.00256073/step Wall: 189.086, 0.00256073/step, 0.00034143 hours remaining, 203.347656 MB of memory in use. ENERGY: 72120 428.5683 1306.0581 1803.3409 67.8240 -251777.1447 27293.3371 79.8809 0.0000 20267.4901 -200530.6453 175.4572 -220798.1353 -200471.5056 176.1162 -110.4639 -76.2526 534992.3556 15.0251 14.8246 PRESSURE: 72160 22.3852 2.85386 -4.92194 -106.648 217.701 -1.2385 24.7651 11.2033 15.5362 GPRESSURE: 72160 63.1891 16.9067 55.6176 -149.265 273.666 15.4696 -27.6675 51.2615 31.1764 PRESSAVG: 72160 -67.2288 11.7462 -105.794 -87.8043 31.9795 34.4878 -91.7272 68.0076 17.8282 GPRESSAVG: 72160 -64.9027 10.9918 -106.846 -92.1499 30.6323 39.1999 -94.7784 71.3755 17.6845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72160 CPU: 189.189, 0.00256176/step Wall: 189.189, 0.00256176/step, 0.000313104 hours remaining, 203.347656 MB of memory in use. ENERGY: 72160 421.2101 1285.2309 1794.5421 69.0103 -251897.9846 27428.8506 84.4241 0.0000 20364.9797 -200449.7368 176.3012 -220814.7166 -200382.7675 175.5954 85.2075 122.6770 534918.9493 -5.8070 -5.5286 LDB: ============= START OF LOAD BALANCING ============== 192.798 LDB: ============== END OF LOAD BALANCING =============== 192.798 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 192.8 PRESSURE: 72200 100.746 86.8441 -133.411 -27.3355 223.685 156.822 -99.767 120.444 -19.701 GPRESSURE: 72200 175.251 39.4934 -166.53 50.1369 234.888 156.482 -69.5741 123.955 -6.34727 PRESSAVG: 72200 88.7442 95.627 -40.2857 -21.8956 38.3696 73.7776 -9.68501 57.5602 -102.715 GPRESSAVG: 72200 84.6437 92.6765 -35.181 -22.1676 40.3536 68.1214 -11.3233 54.8984 -101.598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72200 CPU: 189.293, 0.0026039/step Wall: 189.293, 0.0026039/step, 0.000289322 hours remaining, 204.203125 MB of memory in use. ENERGY: 72200 423.7709 1318.5097 1808.5644 72.3911 -251852.8323 27477.2139 91.7085 0.0000 20254.6734 -200406.0004 175.3463 -220660.6738 -200345.3531 176.2185 101.5766 134.5970 534894.0990 8.1330 7.7999 PRESSURE: 72240 -17.2264 -133.41 20.7932 -142.869 53.4703 -79.3649 63.0693 -94.3673 205.736 GPRESSURE: 72240 14.4936 -128.326 25.4757 -164.883 78.4555 -48.6677 91.2777 -148.023 256.865 PRESSAVG: 72240 -21.4309 13.7484 -1.12091 -47.0833 6.39524 94.8837 41.7461 67.2669 50.5308 GPRESSAVG: 72240 -21.1769 18.7714 -6.08628 -45.1641 4.19578 95.9103 45.8092 58.5344 52.1834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72240 CPU: 189.395, 0.00256182/step Wall: 189.395, 0.00256182/step, 0.000256182 hours remaining, 204.445312 MB of memory in use. ENERGY: 72240 427.1625 1297.5703 1819.6873 70.1946 -251948.4579 27584.6984 91.5844 0.0000 20262.3626 -200395.1978 175.4128 -220657.5604 -200337.0078 176.0593 80.6600 116.6046 534290.6904 11.8317 11.7341 LDB: ============= START OF LOAD BALANCING ============== 193.056 LDB: Largest compute 5788 load 0.018445 is 15.6% of average load 0.118615 LDB: Average compute 0.001353 is 1.1% of average load 0.118615 LDB: TIME 193.06 LOAD: AVG 0.118615 MAX 0.167478 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 204.445 MB LDB: TIME 193.06 LOAD: AVG 0.118615 MAX 0.167478 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: TIME 193.06 LOAD: AVG 0.118615 MAX 0.167478 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 193.062 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.066 PRESSURE: 72280 -369.805 70.2293 -10.9516 167.953 -327.56 48.0474 4.34787 38.3338 -255.324 GPRESSURE: 72280 -290.095 81.1542 -75.5595 186.271 -326.077 93.3286 -38.0615 25.2463 -237.339 PRESSAVG: 72280 -11.1984 -11.6886 -33.4449 24.0806 -30.1086 33.4098 -2.50464 22.6658 9.57262 GPRESSAVG: 72280 -9.56384 -17.7163 -34.2668 23.4739 -30.2035 35.1778 -3.80009 27.9553 7.36334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72280 CPU: 189.509, 0.00282957/step Wall: 189.509, 0.00282957/step, 0.000251517 hours remaining, 202.019531 MB of memory in use. ENERGY: 72280 444.7444 1305.5982 1806.5992 66.8864 -251433.0773 26956.0458 87.4813 0.0000 20331.5335 -200434.1885 176.0116 -220765.7220 -200371.9784 176.1405 -317.5630 -284.5036 535463.9386 -10.5781 -10.8013 PRESSURE: 72320 -96.1474 -182.452 0.620696 -7.52486 -83.0269 -48.4227 -49.1379 -45.3471 3.21411 GPRESSURE: 72320 -38.6463 -254.611 66.9274 -68.8288 -47.1003 -71.5019 -72.9047 15.9711 9.98082 PRESSAVG: 72320 -6.10502 -51.8585 110.771 99.4031 35.6812 5.1982 96.6834 -3.86958 19.7209 GPRESSAVG: 72320 -1.90627 -58.0007 112.339 105.462 35.2364 3.57571 97.3985 0.60612 15.501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72320 CPU: 189.611, 0.00255895/step Wall: 189.611, 0.00255895/step, 0.00019903 hours remaining, 202.218750 MB of memory in use. ENERGY: 72320 430.4169 1319.9521 1806.1585 76.7625 -252063.6049 27578.9312 92.6000 0.0000 20315.5145 -200443.2692 175.8730 -220758.7837 -200384.2705 176.4257 -58.6534 -25.2552 535101.1479 16.4323 16.2770 PRESSURE: 72360 -138.687 -77.4298 51.8314 86.9051 54.1474 -6.56867 -22.7861 12.2328 -88.3816 GPRESSURE: 72360 -96.8584 -63.2369 56.7436 91.3659 66.0227 78.0231 -86.4555 -60.2805 -34.4282 PRESSAVG: 72360 -70.8117 -147.846 -90.8408 34.5653 60.1422 -21.8063 -156.839 -9.24298 -42.1604 GPRESSAVG: 72360 -73.5298 -141.96 -84.2783 24.0941 63.4427 -13.5805 -162.52 -9.95926 -43.4046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72360 CPU: 189.713, 0.0025461/step Wall: 189.713, 0.0025461/step, 0.00016974 hours remaining, 202.218750 MB of memory in use. ENERGY: 72360 431.8746 1285.8931 1819.8792 68.6830 -251970.5693 27511.4447 93.3620 0.0000 20293.5471 -200465.8855 175.6828 -220759.4326 -200406.1041 176.1659 -57.6405 -21.7546 535110.8618 -17.6099 -17.8306 PRESSURE: 72400 104.287 -147.46 -71.6156 -70.3963 94.6426 -147.448 -100.499 -92.3831 2.69828 GPRESSURE: 72400 107.499 -195.159 -90.2433 -51.8562 131.647 -79.015 -46.701 -118.33 61.4435 PRESSAVG: 72400 1.7863 -110.906 -17.3161 23.5234 113.106 -73.958 -73.0776 -37.8688 -4.14106 GPRESSAVG: 72400 1.99323 -109.688 -21.0513 27.7641 110.919 -80.2468 -65.1417 -41.3391 -1.39132 TIMING: 72400 CPU: 189.815, 0.002547/step Wall: 189.815, 0.002547/step, 0.0001415 hours remaining, 202.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72400 435.6941 1318.5858 1789.7656 74.9489 -252216.5740 27735.4575 92.0479 0.0000 20317.6775 -200452.3967 175.8917 -220770.0742 -200388.4294 175.5906 67.2093 100.1964 535025.5808 36.9171 37.1736 PRESSURE: 72440 -79.4334 -51.7568 92.7635 -113.901 -20.115 56.2292 91.6392 115.764 -80.8373 GPRESSURE: 72440 -16.0092 -105.517 73.8691 -62.0086 0.510867 81.3021 67.6544 113.005 -62.6214 PRESSAVG: 72440 30.3037 -2.4895 -62.2941 -2.95398 -49.8485 -69.4469 -80.1131 -16.889 -35.8077 GPRESSAVG: 72440 25.8261 -5.18359 -68.9016 -0.776419 -48.1919 -68.2438 -80.6951 -18.7607 -33.8037 TIMING: 72440 CPU: 189.917, 0.00255562/step Wall: 189.917, 0.00255562/step, 0.000113583 hours remaining, 202.218750 MB of memory in use. ENERGY: 72440 454.0019 1330.7524 1791.6711 63.9282 -252106.9083 27598.5860 91.8852 0.0000 20382.4215 -200393.6620 176.4522 -220776.0835 -200334.8003 176.2983 -60.1286 -26.0399 535212.3973 -18.4508 -18.7232 PRESSURE: 72480 -61.7791 110.726 -145.72 16.8041 89.6814 108.452 -110.403 171.701 -279.782 GPRESSURE: 72480 1.74961 146.685 -89.9639 -3.09033 106.187 68.7821 -119.614 157.045 -254.474 PRESSAVG: 72480 79.3627 34.1132 -33.2375 -45.2117 -8.56874 1.70884 -11.1874 72.2942 -80.1156 GPRESSAVG: 72480 84.2328 42.966 -26.6998 -46.7319 -11.8485 -7.56756 -11.3649 79.4854 -80.9032 TIMING: 72480 CPU: 190.019, 0.00255482/step Wall: 190.019, 0.00255482/step, 8.51607e-05 hours remaining, 202.218750 MB of memory in use. ENERGY: 72480 392.4227 1326.4849 1799.9278 67.6681 -251875.8066 27311.5823 91.8055 0.0000 20470.9212 -200414.9940 177.2183 -220885.9152 -200353.1598 176.3883 -83.9598 -48.8457 535128.6881 -3.1072 -2.8396 PRESSURE: 72520 164.534 -57.4289 73.505 -161.203 -96.7516 54.4903 102.385 77.9804 -76.6517 GPRESSURE: 72520 157.354 -29.6459 78.0323 -152.966 -50.2198 103.054 89.4556 103.876 -0.780134 PRESSAVG: 72520 19.5619 64.5201 -30.9376 -40.8449 33.1518 75.1733 -5.3356 121.904 -26.502 GPRESSAVG: 72520 15.7987 59.5595 -35.1895 -48.8095 39.2911 82.2748 -4.02987 122.325 -29.8653 TIMING: 72520 CPU: 190.122, 0.00256221/step Wall: 190.122, 0.00256221/step, 5.69381e-05 hours remaining, 202.218750 MB of memory in use. ENERGY: 72520 447.6782 1295.0203 1801.6682 73.9234 -251806.3625 27338.5111 94.5069 0.0000 20364.4438 -200390.6106 176.2966 -220755.0544 -200325.3879 176.3986 -2.9564 35.4512 535218.7999 8.7372 8.4082 PRESSURE: 72560 -45.692 48.8882 -41.5607 34.9468 123.329 -42.1969 8.36683 -66.3915 -94.2891 GPRESSURE: 72560 -25.8857 24.927 -41.635 81.8865 186.247 -13.8291 12.4015 -132.203 -61.8404 PRESSAVG: 72560 -25.6002 30.9193 15.4914 -39.1083 34.2682 53.6895 53.6088 51.3886 -16.7914 GPRESSAVG: 72560 -24.6066 35.3416 15.8898 -37.7971 29.8615 54.9162 57.1877 55.8124 -12.9695 TIMING: 72560 CPU: 190.224, 0.00256122/step Wall: 190.224, 0.00256122/step, 2.8458e-05 hours remaining, 202.218750 MB of memory in use. ENERGY: 72560 425.7165 1311.3656 1789.9577 67.7533 -251944.9884 27527.8096 87.8965 0.0000 20389.5419 -200344.9472 176.5138 -220734.4891 -200282.6460 176.5638 -5.5509 32.8403 535042.1879 -2.7078 -2.5715 PRESSURE: 72600 -347.458 -77.8208 -49.3055 -33.2767 -138.168 0.359134 11.2722 -74.9783 -241.959 GPRESSURE: 72600 -308.326 -90.6898 -54.9585 -13.3259 -88.784 21.9901 18.7671 -40.2833 -219.467 PRESSAVG: 72600 -46.0955 45.4824 -31.1669 66.0814 94.1777 30.9889 18.8461 -18.9491 -50.4798 GPRESSAVG: 72600 -46.6612 46.8603 -24.2627 64.9363 96.4414 33.5579 6.26691 -29.8345 -51.1938 TIMING: 72600 CPU: 190.325, 0.00253076/step Wall: 190.325, 0.00253076/step, 0 hours remaining, 202.496094 MB of memory in use. ENERGY: 72600 443.7761 1305.1194 1787.6803 71.8245 -251478.9586 27096.2372 87.2177 0.0000 20374.0371 -200313.0664 176.3796 -220687.1035 -200248.7310 176.3779 -242.5283 -205.5258 535252.9596 -0.7992 -0.4712 TCL: Setting parameter langevintemp to 180 TCL: Setting parameter langevinpistontemp to 180 TCL: Running for 600 steps PRESSURE: 72600 -346.16 -76.5526 -49.586 -32.009 -133.645 2.23678 10.9917 -73.1008 -244.852 GPRESSURE: 72600 -307.834 -90.5407 -55.2404 -13.1771 -88.5591 21.8571 18.4852 -40.4164 -219.612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 72600 443.7761 1305.1194 1787.6803 71.8245 -251478.9580 27096.2373 87.2177 0.0000 20373.4287 -200313.6741 176.3743 -220687.1028 -200251.4553 176.3743 -241.5525 -205.3351 535252.9596 -241.5525 -205.3351 PRESSURE: 72640 -146.061 91.068 -17.7029 221.862 84.2164 207.971 8.24362 122.677 -172.01 GPRESSURE: 72640 -124.243 67.1604 26.7324 278.823 132.329 110.477 40.1318 123.433 -123.263 PRESSAVG: 72640 -135.586 -26.7325 35.186 65.338 112.878 21.1193 79.049 -57.1888 -13.4981 GPRESSAVG: 72640 -129.671 -29.9375 25.9606 68.3095 110.7 19.1216 89.6113 -54.7058 -16.865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72640 CPU: 190.433, 0.00254221/step Wall: 190.433, 0.00254221/step, 0.000395455 hours remaining, 202.496094 MB of memory in use. ENERGY: 72640 440.1656 1314.9193 1798.6961 70.4422 -251804.6737 27353.2614 91.7761 0.0000 20428.1390 -200307.2742 176.8480 -220735.4131 -200244.0336 176.6262 -77.9518 -38.3923 534861.0492 -12.0687 -11.9452 PRESSURE: 72680 13.9471 -211.333 -44.6703 -44.2026 151.296 55.673 -147.215 -20.9501 -65.8627 GPRESSURE: 72680 52.1156 -249.27 -40.4059 12.8864 191.402 25.4818 -174.591 -1.62666 -33.7 PRESSAVG: 72680 73.5278 -70.4908 -17.5022 88.3042 133.144 74.896 -65.6979 -14.305 -102.817 GPRESSAVG: 72680 69.6861 -72.4859 -9.14858 92.6722 134.785 75.9819 -67.2117 -10.0079 -100.815 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72680 CPU: 190.535, 0.00255043/step Wall: 190.535, 0.00255043/step, 0.000368396 hours remaining, 202.496094 MB of memory in use. ENERGY: 72680 439.5607 1314.6590 1803.7786 65.3967 -251895.1679 27408.2580 88.6768 0.0000 20487.7333 -200287.1048 177.3639 -220774.8381 -200221.6871 176.5412 33.1268 69.9391 534687.4137 34.6183 34.5518 PRESSURE: 72720 -270.98 -53.4554 -18.6875 58.3577 9.56156 2.90976 -180.025 -31.0301 -145.704 GPRESSURE: 72720 -227.716 -31.6789 -15.3309 35.3919 37.0395 3.90168 -200.532 -66.2017 -104.112 PRESSAVG: 72720 -106.013 -130.26 -20.5649 11.2004 57.186 49.7626 -164.085 2.44229 42.3954 GPRESSAVG: 72720 -106.588 -130.012 -25.0026 4.32957 59.1746 45.842 -161.929 -1.5712 41.2738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72720 CPU: 190.637, 0.00255554/step Wall: 190.637, 0.00255554/step, 0.000340739 hours remaining, 202.496094 MB of memory in use. ENERGY: 72720 432.5869 1324.2482 1783.9608 75.3574 -251618.0539 27293.3976 91.5401 0.0000 20380.9344 -200236.0286 176.4393 -220616.9630 -200175.3783 176.7689 -135.7075 -98.2630 535129.3492 -2.1438 -2.0467 PRESSURE: 72760 -53.2355 -107.953 -181.062 -66.1482 -95.6018 -63.5953 -292.57 -90.452 -114.302 GPRESSURE: 72760 -18.3092 -90.3858 -169.054 -94.0943 -23.5187 -57.5527 -320.834 -79.9198 -112.585 PRESSAVG: 72760 -7.17833 -68.7236 -78.17 12.5846 46.5877 -29.2527 -220.034 -61.0192 -57.0525 GPRESSAVG: 72760 -4.80275 -67.4363 -84.0568 22.3174 42.6475 -31.695 -224.992 -60.771 -56.1844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72760 CPU: 190.739, 0.00255964/step Wall: 190.739, 0.00255964/step, 0.000312845 hours remaining, 202.496094 MB of memory in use. ENERGY: 72760 424.6356 1322.8573 1804.0700 73.3349 -251644.3037 27277.3279 92.4327 0.0000 20431.6942 -200217.9511 176.8787 -220649.6453 -200156.0667 176.8412 -87.7131 -51.4709 534615.4523 -5.8810 -6.1132 PRESSURE: 72800 57.3259 -126.353 42.1292 -134.548 7.54414 22.9269 -1.09947 18.9133 -30.8639 GPRESSURE: 72800 102.775 -97.0177 34.3353 -149.471 39.0232 39.495 -25.2267 -5.70539 -0.617118 PRESSAVG: 72800 -34.0616 -90.0912 14.377 -77.0429 -58.3269 -9.57013 -45.5283 -24.4727 -9.17423 GPRESSAVG: 72800 -34.963 -83.1319 22.4889 -80.8195 -58.346 -4.85055 -45.7225 -27.87 -6.38441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72800 CPU: 190.841, 0.00254642/step Wall: 190.841, 0.00254642/step, 0.000282935 hours remaining, 202.496094 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: 72800 421.5275 1284.0529 1816.4959 61.4146 -251621.7877 27264.7076 99.9714 0.0000 20487.1851 -200186.4326 177.3591 -220673.6177 -200121.9194 176.9451 11.3354 47.0605 534663.8984 -33.8542 -33.2311 PRESSURE: 72840 -212.143 172.056 -128.831 104.464 -85.6278 -105.723 -141.082 -91.9944 26.9998 GPRESSURE: 72840 -191.848 135.388 -159.783 160.243 -27.0262 -125.743 -148.921 -143.062 59.9367 PRESSAVG: 72840 -15.0964 -10.8317 23.3906 -38.2508 40.9126 -6.16531 -13.2881 -3.19326 20.7352 GPRESSAVG: 72840 -14.4665 -19.9206 25.9735 -33.8832 41.8368 -6.65912 -12.2915 0.341773 19.2811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72840 CPU: 190.943, 0.00255247/step Wall: 190.943, 0.00255247/step, 0.000255247 hours remaining, 202.496094 MB of memory in use. ENERGY: 72840 430.3940 1300.7027 1806.3929 77.6817 -251642.5973 27394.7868 104.5831 0.0000 20362.4301 -200165.6261 176.2791 -220528.0562 -200102.9668 176.6102 -90.2569 -52.9793 534991.4487 15.5172 15.5505 PRESSURE: 72880 -27.1496 -64.7544 149.838 -93.7396 66.0872 55.3386 249.744 119.479 113.166 GPRESSURE: 72880 -24.3533 -110.034 142.924 -90.3438 135.745 83.2811 213.892 20.0706 151.849 PRESSAVG: 72880 95.9598 -7.28431 23.6783 -72.5847 -137.117 -2.5363 71.9065 36.9719 -5.68514 GPRESSAVG: 72880 94.8591 1.63143 19.3268 -77.7905 -134.865 4.89154 74.4859 37.1221 -7.39481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72880 CPU: 191.045, 0.0025503/step Wall: 191.045, 0.0025503/step, 0.000226693 hours remaining, 202.496094 MB of memory in use. ENERGY: 72880 428.8546 1306.8048 1799.6706 74.9622 -251798.9117 27478.0934 89.1669 0.0000 20513.4109 -200107.9483 177.5862 -220621.3592 -200043.0079 177.1100 50.7012 87.7469 534889.3266 -15.6142 -15.8004 PRESSURE: 72920 81.8212 -41.9894 -89.3064 -63.7585 -83.8042 11.8938 44.9224 52.8462 -233.662 GPRESSURE: 72920 113.476 -47.5305 -109.637 -28.3942 -67.3796 113.415 -2.0609 -15.2387 -176.679 PRESSAVG: 72920 -31.7956 -78.5327 -11.8088 -94.8687 121.221 -36.5495 120.782 20.1873 -38.237 GPRESSAVG: 72920 -27.4793 -90.4902 -19.683 -89.1439 118.874 -40.3451 116.956 17.6089 -40.1882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72920 CPU: 191.148, 0.00256696/step Wall: 191.148, 0.00256696/step, 0.000199653 hours remaining, 202.496094 MB of memory in use. ENERGY: 72920 418.7731 1304.0277 1793.2587 79.0641 -251431.7497 27192.8772 83.9243 0.0000 20432.4129 -200127.4118 176.8850 -220559.8247 -200061.1939 177.1952 -78.5482 -43.5277 535580.3954 17.0626 17.0688 PRESSURE: 72960 7.16889 -56.8379 28.5434 -61.5791 -240.291 111.025 102.57 90.9209 -109.872 GPRESSURE: 72960 34.334 -124.976 -15.1646 14.1731 -175.358 160.475 132.34 65.9069 -96.7067 PRESSAVG: 72960 91.5215 -15.5184 -69.9357 -31.0366 -20.9734 45.4584 32.4302 56.0841 -89.4071 GPRESSAVG: 72960 87.9193 -8.52746 -57.0492 -33.9778 -22.7188 50.3772 30.2598 55.8925 -84.291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72960 CPU: 191.25, 0.00254986/step Wall: 191.25, 0.00254986/step, 0.000169991 hours remaining, 202.496094 MB of memory in use. ENERGY: 72960 444.9021 1295.2795 1788.3666 80.3223 -251631.7087 27312.0680 91.1250 0.0000 20551.5972 -200068.0478 177.9168 -220619.6450 -200004.8812 177.3536 -114.3312 -79.2434 534757.7630 -6.2863 -6.3635 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES PRESSURE: 73000 -97.1941 -55.16 8.69549 -5.43293 131.486 112.498 -16.318 69.6724 4.94526 GPRESSURE: 73000 -20.0058 -37.0262 40.9868 -68.9256 114.28 143.63 -30.4736 41.1991 54.9567 PRESSAVG: 73000 19.5086 -92.6912 -5.90874 -62.4702 89.2456 28.3141 24.0252 -14.7584 -63.3561 GPRESSAVG: 73000 19.3598 -85.9882 -10.6771 -70.3359 91.8823 22.7069 32.1772 -20.2424 -65.3531 TIMING: 73000 CPU: 191.366, 0.00290728/step Wall: 191.366, 0.00290728/step, 0.000161515 hours remaining, 202.546875 MB of memory in use. ENERGY: 73000 446.1920 1301.3744 1799.6364 75.7996 -251435.6926 27196.4282 92.7573 0.0000 20414.4651 -200109.0396 176.7296 -220523.5047 -200045.8879 177.0146 13.0789 49.7436 534329.2799 15.1327 15.2963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73040 22.3027 59.215 -145.548 98.6122 162.263 137.991 -240.726 120.584 -99.7409 GPRESSURE: 73040 38.8601 71.4163 -185.485 110.815 222.106 199.52 -218.76 138.933 -63.1203 PRESSAVG: 73040 -47.6591 -30.7117 9.89703 8.85667 163.952 69.1724 -59.9732 35.3784 -142.111 GPRESSAVG: 73040 -50.2416 -36.0149 9.60633 13.3509 165.219 65.537 -65.0531 44.6505 -140.67 TIMING: 73040 CPU: 191.475, 0.0027305/step Wall: 191.475, 0.0027305/step, 0.000121356 hours remaining, 202.546875 MB of memory in use. ENERGY: 73040 443.4537 1300.0595 1807.6091 68.3277 -251929.0809 27504.1142 90.4769 0.0000 20561.4136 -200153.6262 178.0017 -220715.0399 -200091.0795 176.7171 28.2750 65.9486 533828.5618 -8.6062 -8.5644 PRESSURE: 73080 -168.66 70.758 -60.8205 43.3771 -10.5604 164.78 -91.3515 150.663 9.20471 GPRESSURE: 73080 -66.8396 71.4757 14.43 35.6657 -9.58638 192.211 -170.355 103.692 15.9635 PRESSAVG: 73080 -112.499 29.5833 -10.8694 35.0621 52.9723 114.252 -76.6612 100.638 -46.2572 GPRESSAVG: 73080 -107.161 25.7672 -11.745 41.201 51.3821 115.513 -78.064 101.891 -49.8791 TIMING: 73080 CPU: 191.578, 0.00256195/step Wall: 191.578, 0.00256194/step, 8.53981e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 73080 418.8823 1322.7785 1811.8799 71.3130 -251744.4182 27374.2082 93.3875 0.0000 20488.2195 -200163.7495 177.3681 -220651.9690 -200102.3565 177.2864 -56.6720 -20.1542 533876.6743 -35.2614 -35.2195 PRESSURE: 73120 -51.7886 176.952 95.9485 105.434 9.22904 19.8381 102.385 -21.7568 126.254 GPRESSURE: 73120 -37.6071 183.713 26.5997 86.9803 83.3768 59.664 97.2181 -27.0609 150.43 PRESSAVG: 73120 -33.5274 60.5214 -28.8105 15.4406 -32.979 -39.5247 -42.5391 -61.4742 34.8269 GPRESSAVG: 73120 -35.3172 59.3294 -23.4699 18.865 -31.663 -46.5651 -46.6351 -59.5853 36.3627 TIMING: 73120 CPU: 191.68, 0.00256051/step Wall: 191.68, 0.00256051/step, 5.69003e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 73120 444.0094 1294.5726 1794.9647 73.8984 -251741.6006 27481.5861 93.4306 0.0000 20408.0264 -200151.1124 176.6739 -220559.1388 -200088.4090 177.0107 27.8980 65.4000 534345.8125 -10.5598 -10.2058 PRESSURE: 73160 -145.23 -84.8376 -3.35306 -181.23 181.952 69.7812 49.6389 44.7634 75.3323 GPRESSURE: 73160 -57.8526 -150.376 -56.897 -147.806 225.028 166.719 12.9446 -62.1419 62.6252 PRESSAVG: 73160 -165.103 79.3543 -26.2976 -12.1443 121.595 -64.0816 13.6182 -103.876 51.0637 GPRESSAVG: 73160 -165.103 71.3231 -23.2239 -17.9135 124.212 -54.8771 15.5616 -107.65 47.2825 TIMING: 73160 CPU: 191.782, 0.00255442/step Wall: 191.782, 0.00255441/step, 2.83824e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 73160 451.6997 1296.2431 1803.5741 75.2645 -251843.7598 27452.3161 94.1037 0.0000 20549.9447 -200120.6139 177.9024 -220670.5586 -200055.0563 176.9934 37.3513 76.6002 534562.0994 2.5186 2.1304 PRESSURE: 73200 -38.3859 -99.783 53.2749 -138.855 -98.0099 -203.175 109.517 -192.62 -85.448 GPRESSURE: 73200 -19.2872 -101.843 35.2167 -162.197 -52.2429 -173.631 67.271 -201.679 -56.156 PRESSAVG: 73200 -46.1176 4.1265 60.1739 -65.9159 36.7721 -67.073 120.17 -80.0939 32.295 GPRESSAVG: 73200 -43.1759 4.1784 49.3785 -60.1331 32.0209 -63.088 120.386 -88.3642 33.7408 TIMING: 73200 CPU: 191.885, 0.00255242/step Wall: 191.885, 0.00255242/step, 0 hours remaining, 202.546875 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: 73200 420.1279 1291.0652 1810.3227 73.1667 -251530.9817 27236.4443 91.9500 0.0000 20473.1078 -200134.7971 177.2373 -220607.9049 -200070.6983 177.1831 -73.9479 -42.5620 534893.4223 7.6498 7.5286 TCL: Setting parameter langevintemp to 181 TCL: Setting parameter langevinpistontemp to 181 TCL: Running for 600 steps PRESSURE: 73200 -42.3258 -100.542 56.4741 -139.614 -101.364 -200.844 112.716 -190.289 -89.9217 GPRESSURE: 73200 -19.1361 -101.97 35.0439 -162.325 -51.8947 -173.638 67.0981 -201.686 -56.3288 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 420.1279 1291.0652 1810.3227 73.1667 -251530.9818 27236.4443 91.9500 0.0000 20472.4962 -200135.4089 177.2320 -220607.9051 -200073.4728 177.2320 -77.8704 -42.4532 534893.4223 -77.8704 -42.4532 PRESSURE: 73240 -94.6594 -132.445 -64.9298 -112.528 111.554 -0.728383 -17.0748 -19.8826 133.437 GPRESSURE: 73240 -17.7726 -100.012 -11.102 -182.706 114.899 72.9605 -8.32843 -43.8611 168.227 PRESSAVG: 73240 -10.0537 -85.3062 -33.0675 -81.612 2.50321 -3.595 16.7261 -0.530832 -38.0157 GPRESSAVG: 73240 -13.9394 -77.9243 -26.6888 -88.8316 -0.0454139 -12.526 13.9779 9.44334 -31.2255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73240 CPU: 191.993, 0.00257166/step Wall: 191.993, 0.00257166/step, 0.000400035 hours remaining, 202.546875 MB of memory in use. ENERGY: 73240 444.0343 1279.7294 1794.9488 71.2777 -251606.4783 27294.3241 87.6739 0.0000 20470.3263 -200164.1637 177.2132 -220634.4901 -200102.6284 177.2788 50.1106 88.4512 534556.3722 -15.1887 -15.0701 PRESSURE: 73280 -209.654 -161.226 -122.854 -159.76 -311.276 102.323 -90.1984 49.545 -352.108 GPRESSURE: 73280 -170.795 -217.093 -147.629 -141.647 -253.234 138.173 -81.3037 13.5105 -338.208 PRESSAVG: 73280 -47.7555 -82.5975 -0.562509 -64.4595 64.0867 74.2832 39.1913 33.2681 30.1539 GPRESSAVG: 73280 -45.6402 -80.13 -2.46682 -68.8922 67.6045 76.3252 39.8017 31.2499 23.7573 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73280 CPU: 192.096, 0.00256326/step Wall: 192.096, 0.00256326/step, 0.000370249 hours remaining, 202.546875 MB of memory in use. ENERGY: 73280 449.6040 1334.8210 1805.2742 64.6980 -251249.3971 26988.2543 83.2114 0.0000 20429.8113 -200093.7230 176.8624 -220523.5343 -200032.7255 176.8026 -291.0129 -254.0789 535494.6573 15.4950 15.2405 PRESSURE: 73320 -0.507486 -7.32529 49.8046 -83.0191 -19.7095 194.758 67.7787 144.94 -72.1326 GPRESSURE: 73320 46.8889 -53.5417 47.2466 -59.0915 -5.19747 139.388 92.5213 128.464 -25.9616 PRESSAVG: 73320 -3.22921 -95.4352 -22.0311 -134.252 23.3946 75.8381 5.34304 25.4283 -27.7121 GPRESSAVG: 73320 -3.80592 -99.9259 -27.109 -125.415 23.352 76.8094 8.59857 25.4568 -26.2383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73320 CPU: 192.198, 0.00255982/step Wall: 192.198, 0.00255982/step, 0.00034131 hours remaining, 202.546875 MB of memory in use. ENERGY: 73320 424.5410 1331.8784 1799.1703 66.7660 -251718.6852 27333.8262 89.7273 0.0000 20556.3942 -200116.3820 177.9583 -220672.7761 -200050.1679 177.3263 -30.7832 5.2433 534692.7737 -2.5156 -2.2307 PRESSURE: 73360 -124.947 -52.1706 4.78636 -171.326 -6.16761 23.0649 38.2935 -6.68115 -184.207 GPRESSURE: 73360 -96.727 -102.108 -60.8446 -114.712 7.70226 -11.9979 102.428 61.4852 -110.478 PRESSAVG: 73360 -27.6118 -80.0683 -38.691 -180.648 -34.5697 120.722 -3.25742 80.5662 -36.7476 GPRESSAVG: 73360 -29.1558 -72.7796 -37.6137 -187.098 -34.8058 121.418 -1.49602 79.1403 -35.7406 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73360 CPU: 192.301, 0.00256474/step Wall: 192.301, 0.00256474/step, 0.000313468 hours remaining, 202.546875 MB of memory in use. ENERGY: 73360 425.2982 1313.7660 1809.7290 70.2685 -251392.4083 27178.8516 94.5155 0.0000 20478.3774 -200021.6021 177.2829 -220499.9795 -199962.0121 176.8528 -105.1071 -66.5009 535308.4689 -32.9764 -33.2341 PRESSURE: 73400 238.345 -104.819 -112.619 -125.775 88.4311 58.912 -76.4092 1.56296 -240.674 GPRESSURE: 73400 266.261 -126.104 -137.32 -115.507 108.852 30.1964 0.489749 57.3965 -170.289 PRESSAVG: 73400 2.93202 -13.7082 -33.6597 -99.3751 100.07 85.7383 -11.1674 44.5001 -73.6851 GPRESSAVG: 73400 5.2084 -23.6104 -32.6468 -96.3521 98.992 88.3966 -10.3016 41.4553 -74.0024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73400 CPU: 192.403, 0.0025633/step Wall: 192.403, 0.0025633/step, 0.000284811 hours remaining, 202.546875 MB of memory in use. ENERGY: 73400 450.0387 1317.9995 1787.8092 73.6526 -251704.3601 27378.7908 90.7541 0.0000 20632.5989 -199972.7164 178.6180 -220605.3153 -199908.5443 177.5011 28.7006 68.2745 534870.9948 9.7722 10.0660 PRESSURE: 73440 -105.275 -151.006 -21.5514 -115.328 14.5165 -45.1672 55.1216 -101.76 -21.5898 GPRESSURE: 73440 -37.6726 -84.0118 -54.995 -84.7009 20.7158 -46.562 104.69 -78.7173 12.986 PRESSAVG: 73440 35.1647 -102.636 -56.4205 -81.9878 -48.6733 38.7724 4.70885 -25.4716 -88.1015 GPRESSAVG: 73440 35.3933 -100.677 -53.5963 -74.6937 -45.6352 26.2892 -1.05887 -16.4302 -92.3855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73440 CPU: 192.506, 0.00256331/step Wall: 192.506, 0.00256331/step, 0.000256331 hours remaining, 202.546875 MB of memory in use. ENERGY: 73440 454.3705 1326.6831 1773.5430 65.7046 -251445.3225 27317.2167 93.2888 0.0000 20498.3391 -199916.1767 177.4557 -220414.5158 -199856.6252 178.1746 -37.4493 -1.3236 535186.5575 -33.8700 -34.2091 PRESSURE: 73480 68.0441 52.69 -37.2879 67.2755 86.1342 -10.427 37.2323 -51.5118 -184.545 GPRESSURE: 73480 66.7318 182.918 34.2132 48.6879 129.794 -92.6137 -52.5418 55.6973 -118.121 PRESSAVG: 73480 11.9181 -68.6284 -81.7284 -42.6301 38.4634 -18.9623 -2.63181 -66.7105 27.0238 GPRESSAVG: 73480 7.65797 -65.1841 -80.6931 -45.5647 38.124 -6.48837 -4.22018 -70.6964 31.4547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73480 CPU: 192.609, 0.00256937/step Wall: 192.609, 0.00256936/step, 0.000228388 hours remaining, 202.546875 MB of memory in use. ENERGY: 73480 433.2037 1312.2740 1810.6782 70.5047 -251459.4043 27196.2721 90.7592 0.0000 20614.8914 -199930.8209 178.4647 -220545.7123 -199870.4628 177.5245 -10.1223 26.1352 534905.2960 25.8018 25.7456 PRESSURE: 73520 92.4621 -77.5514 85.5227 -47.0871 19.7079 65.0283 163.191 29.6503 279.687 GPRESSURE: 73520 124.705 -25.0233 159.373 21.6602 75.3482 83.6982 101.342 46.7145 295.434 PRESSAVG: 73520 59.7979 -89.2754 26.7783 -56.7406 3.82864 26.9462 97.5825 -12.353 -38.636 GPRESSAVG: 73520 61.4413 -84.6894 28.8554 -60.8267 2.45271 16.9056 101.36 -7.85857 -38.8447 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73520 CPU: 192.711, 0.00255802/step Wall: 192.711, 0.00255802/step, 0.000198957 hours remaining, 202.546875 MB of memory in use. ENERGY: 73520 419.6456 1309.9706 1797.6443 66.7918 -251642.4425 27475.1195 91.7095 0.0000 20530.3689 -199951.1922 177.7330 -220481.5611 -199886.4369 177.6061 130.6190 165.1624 534058.7826 8.3302 8.3498 PRESSURE: 73560 -205.437 -91.2474 -5.1281 -66.4639 -45.6463 -28.3719 102.206 -59.0466 -311.613 GPRESSURE: 73560 -175.052 -49.1997 -28.519 -86.4433 -22.9836 8.10462 86.4251 -61.5052 -252.921 PRESSAVG: 73560 -120.934 60.21 -19.9022 79.8635 111.779 5.92916 76.8818 -25.1631 -22.356 GPRESSAVG: 73560 -121.59 52.6377 -24.9953 82.1122 112.904 15.1787 79.4738 -26.5946 -23.1326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73560 CPU: 192.814, 0.00256656/step Wall: 192.814, 0.00256656/step, 0.000171104 hours remaining, 202.546875 MB of memory in use. ENERGY: 73560 460.9682 1277.0119 1816.9786 68.2776 -251346.4788 27144.0592 93.1585 0.0000 20511.0382 -199974.9866 177.5656 -220486.0248 -199905.7929 177.6242 -187.5653 -150.3188 534369.8942 -10.5036 -10.6062 PRESSURE: 73600 31.0718 105.008 -111.543 173.436 1.25785 140.206 -60.3168 136.97 -27.999 GPRESSURE: 73600 68.2433 35.9139 -99.6727 167.215 57.6155 162.696 -76.6536 129.006 -13.8182 PRESSAVG: 73600 -108.965 -30.6263 -68.4691 15.0285 -74.414 7.71776 7.78551 -17.6128 90.9327 GPRESSAVG: 73600 -107.654 -35.1308 -67.8024 19.5266 -74.7454 6.11366 8.25 -9.12374 89.2416 TIMING: 73600 CPU: 192.917, 0.00257683/step Wall: 192.917, 0.00257683/step, 0.000143157 hours remaining, 202.546875 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: 73600 409.1620 1298.8367 1800.5583 71.9115 -251513.9744 27233.1238 88.3167 0.0000 20647.4720 -199964.5933 178.7468 -220612.0653 -199900.8523 177.6005 1.4435 37.3469 533961.8241 -30.8154 -31.0526 PRESSURE: 73640 -5.60016 -65.8272 28.8725 50.3718 -69.4971 24.2187 50.6137 72.0804 109.656 GPRESSURE: 73640 9.14375 -13.7857 26.8196 11.3781 -28.6088 53.2091 80.825 117.063 153.815 PRESSAVG: 73640 19.5865 17.9151 -45.4293 122.468 4.44901 6.6691 -11.4707 37.3429 -29.6527 GPRESSAVG: 73640 16.2777 19.9665 -52.4743 119.654 3.86939 5.5143 -10.005 26.3325 -25.3043 TIMING: 73640 CPU: 193.02, 0.00257684/step Wall: 193.02, 0.00257684/step, 0.000114526 hours remaining, 202.546875 MB of memory in use. ENERGY: 73640 458.2094 1301.4396 1806.6052 68.3213 -251462.2568 27298.4561 89.0011 0.0000 20483.6432 -199956.5810 177.3285 -220440.2242 -199895.4264 177.6540 11.5196 44.7834 533818.1299 -1.8724 -1.7191 PRESSURE: 73680 -48.1945 -25.7682 -117.512 88.6925 -57.6066 -27.0054 -137.125 -0.42491 0.38272 GPRESSURE: 73680 -44.0662 1.41304 -79.7261 -24.8574 0.449094 -24.3383 -109.022 62.7464 36.2394 PRESSAVG: 73680 -77.6646 -40.9978 -75.1235 66.6734 -0.296613 65.5722 -69.8447 106.633 59.914 GPRESSAVG: 73680 -74.252 -35.8946 -60.8624 59.1775 0.974067 62.3218 -73.7114 117.423 54.7812 TIMING: 73680 CPU: 193.122, 0.0025687/step Wall: 193.122, 0.0025687/step, 8.56232e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 73680 435.0569 1312.5077 1812.9953 69.2257 -251396.1265 27214.9172 90.4121 0.0000 20465.6658 -199995.3458 177.1728 -220461.0116 -199932.2799 177.9659 -35.1395 -2.4592 534092.1022 -6.0157 -6.1656 PRESSURE: 73720 -17.7934 -90.8224 -136.325 -42.1865 4.88713 133.817 -197.693 138.597 47.9156 GPRESSURE: 73720 53.9637 -63.7245 -123.01 -39.8588 31.7413 127.842 -215.366 128.279 60.3067 PRESSAVG: 73720 67.4766 -52.7015 -68.2279 32.7447 -63.2366 45.6434 -107.575 54.3172 38.8298 GPRESSAVG: 73720 67.0689 -56.501 -72.9573 35.6092 -69.2277 52.0499 -110.241 44.4143 45.3614 TIMING: 73720 CPU: 193.225, 0.00256292/step Wall: 193.225, 0.00256292/step, 5.69537e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 73720 427.1710 1355.6936 1801.6366 66.6005 -251640.2892 27336.7352 93.7541 0.0000 20594.4181 -199964.2801 178.2875 -220558.6982 -199907.7483 177.9157 11.6698 48.6706 534122.5866 14.3566 14.4009 PRESSURE: 73760 -315.447 -70.8391 34.4433 -114.777 -177.455 -65.9901 -43.098 -97.2634 -23.259 GPRESSURE: 73760 -364.218 -54.7369 83.9194 -76.8623 -77.5493 -23.8719 -128.808 -53.7477 34.5159 PRESSAVG: 73760 -70.6929 -51.8337 -32.3448 -56.3323 -94.5759 6.40362 -111.597 -2.758 152.863 GPRESSAVG: 73760 -72.0621 -48.778 -37.1491 -59.1123 -91.4915 1.23771 -114.386 -2.83704 152.353 TIMING: 73760 CPU: 193.328, 0.00256734/step Wall: 193.328, 0.00256734/step, 2.8526e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 73760 440.0754 1340.1076 1791.8254 77.0750 -251152.6308 27070.9920 95.6157 0.0000 20362.8815 -199974.0582 176.2830 -220336.9397 -199916.1154 178.2167 -172.0537 -135.7505 534938.1414 -4.1353 -3.7336 PRESSURE: 73800 21.4094 63.6245 0.0353455 21.4126 71.1647 -143.727 -27.568 -155.224 23.8857 GPRESSURE: 73800 35.4638 110.975 -61.2318 55.8052 152.592 -119.821 -0.0389122 -125.066 30.7614 PRESSAVG: 73800 -71.666 -6.53918 9.00401 -56.9581 1.32534 -108.397 -44.4145 -136.644 -14.4542 GPRESSAVG: 73800 -70.9336 -5.67138 16.2844 -54.2259 5.58956 -107.394 -40.5595 -136.897 -19.2611 TIMING: 73800 CPU: 193.43, 0.00255219/step Wall: 193.43, 0.00255219/step, 0 hours remaining, 202.546875 MB of memory in use. ENERGY: 73800 429.0022 1335.7525 1805.0501 68.1731 -251568.6568 27354.4307 93.2326 0.0000 20483.7419 -199999.2738 177.3293 -220483.0157 -199937.1871 177.5560 38.8199 72.9390 534378.9727 -28.2650 -28.2017 TCL: Setting parameter langevintemp to 182 TCL: Setting parameter langevinpistontemp to 182 TCL: Running for 600 steps PRESSURE: 73800 21.3395 64.4738 -1.56744 22.262 71.611 -143.533 -29.1706 -155.029 17.0669 GPRESSURE: 73800 35.6216 111.014 -61.3237 55.8444 152.587 -119.643 -0.130678 -124.888 30.5685 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 73800 429.0022 1335.7525 1805.0501 68.1731 -251568.6564 27354.4308 93.2326 0.0000 20483.1318 -199999.8833 177.3240 -220483.0151 -199938.2503 177.3240 36.6725 72.9256 534378.9727 36.6725 72.9256 PRESSURE: 73840 378.055 14.8649 62.7537 -61.9112 115.095 -44.9257 111.918 4.59938 380.669 GPRESSURE: 73840 368.947 75.2267 104.135 -82.6491 189.667 -48.8725 154.265 51.189 422.72 PRESSAVG: 73840 149.967 -10.6002 -9.93512 -62.781 -126.736 -47.1567 -1.73136 -21.2769 56.862 GPRESSAVG: 73840 156.683 -13.8924 -20.1166 -59.6294 -129.091 -45.4972 -4.38596 -26.9318 51.948 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73840 CPU: 193.538, 0.00255378/step Wall: 193.538, 0.00255378/step, 0.000397255 hours remaining, 202.546875 MB of memory in use. ENERGY: 73840 416.6181 1297.6541 1796.2907 71.2249 -251839.6791 27630.5778 89.4479 0.0000 20585.0156 -199952.8501 178.2061 -220537.8656 -199897.5830 177.5802 291.2731 327.1116 533375.5706 26.6976 26.5135 PRESSURE: 73880 -302.634 -95.7875 -29.192 -188.3 -201.828 -121.23 90.1607 -42.4552 -232.458 GPRESSURE: 73880 -258.681 -105.261 -55.3893 -92.8734 -120.886 -43.2525 115.426 -86.1568 -257.587 PRESSAVG: 73880 -19.0722 12.605 -66.7078 -86.5795 19.2121 -129.595 20.9176 -63.383 32.9076 GPRESSAVG: 73880 -23.2178 17.5122 -56.9359 -87.6373 20.0527 -135.664 25.8067 -55.706 36.3382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73880 CPU: 193.64, 0.00257051/step Wall: 193.64, 0.00257051/step, 0.000371296 hours remaining, 202.546875 MB of memory in use. ENERGY: 73880 443.7892 1321.0622 1800.2288 66.7691 -251091.5964 26934.9209 89.8278 0.0000 20521.7897 -199913.2087 177.6587 -220434.9984 -199845.5033 177.6062 -245.6401 -212.3843 534699.1923 11.0158 11.0577 PRESSURE: 73920 141.309 -50.0491 31.7784 -105.137 -307.111 -136.49 206.599 -45.5387 160.895 GPRESSURE: 73920 202.745 -93.7416 -3.43436 -82.2959 -235.783 -113.792 201.704 -56.2687 141.641 PRESSAVG: 73920 25.8502 -47.9833 15.6246 -120.899 -123.178 -106.942 164.346 -17.3664 7.6824 GPRESSAVG: 73920 26.5384 -49.6995 18.4451 -126.233 -123.751 -93.3854 160.335 -21.4843 6.63175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73920 CPU: 193.743, 0.00256035/step Wall: 193.743, 0.00256035/step, 0.00034138 hours remaining, 202.546875 MB of memory in use. ENERGY: 73920 423.5895 1315.7879 1807.7766 74.1222 -251559.4745 27305.0670 96.4921 0.0000 20645.9952 -199890.6441 178.7340 -220536.6393 -199826.5106 178.1656 -1.6358 36.2010 533522.4495 -29.8818 -30.1934 PRESSURE: 73960 -34.6655 14.6479 89.3469 24.4328 21.5982 -151.997 220.559 -88.0053 -41.7001 GPRESSURE: 73960 -11.6167 11.0551 158.628 39.4138 116.022 -152.868 232.465 -53.267 -45.2329 PRESSAVG: 73960 -13.8086 -47.7992 -33.473 -76.0217 -23.4894 -105.599 132.139 -31.7215 82.4216 GPRESSAVG: 73960 -17.9689 -44.0722 -34.2245 -73.5472 -20.7443 -109.574 128.815 -29.9066 83.7381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73960 CPU: 193.845, 0.0025654/step Wall: 193.845, 0.0025654/step, 0.000313549 hours remaining, 202.546875 MB of memory in use. ENERGY: 73960 424.9621 1312.2281 1806.3536 68.7166 -251364.0863 27241.6328 98.0615 0.0000 20490.3998 -199921.7319 177.3870 -220412.1316 -199857.3340 178.3939 -18.2558 19.7243 533823.1346 15.0412 15.0083 PRESSURE: 74000 94.5006 -97.6764 -115.37 -72.5702 -75.6423 87.1138 -37.4666 85.6196 -52.3399 GPRESSURE: 74000 106.839 -120.359 -124.714 -83.4942 -68.9404 24.9817 -35.7243 144.957 35.5187 PRESSAVG: 74000 -46.808 -126.659 6.05315 -101.24 -57.5121 6.40836 106.75 41.0659 -21.5373 GPRESSAVG: 74000 -44.8922 -131.494 2.16219 -100.569 -61.9282 -0.26467 108.968 47.5674 -18.8353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74000 CPU: 193.95, 0.00261263/step Wall: 193.95, 0.00261263/step, 0.000290293 hours remaining, 202.546875 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: 74000 438.3648 1329.0038 1803.7686 74.8823 -251560.6038 27240.1153 95.4734 0.0000 20671.5613 -199907.4343 178.9553 -220578.9956 -199845.4234 177.5151 -11.1605 24.4724 533893.5039 -41.9525 -41.8852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 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: 74040 -279.318 -236.31 -197.099 -204.735 14.9843 -96.0952 -107.011 -104.178 103.032 GPRESSURE: 74040 -196.267 -283.17 -157.386 -205.497 -3.14797 -46.7703 -166.644 -136.575 150.141 PRESSAVG: 74040 7.57107 -150.591 -175.609 -127.477 49.617 -34.5991 -96.2266 -38.8686 45.9073 GPRESSAVG: 74040 13.3605 -149.702 -176.873 -129.495 46.7291 -28.6696 -93.1959 -43.5004 43.3963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74040 CPU: 194.136, 0.00465076/step Wall: 194.136, 0.00465076/step, 0.000465076 hours remaining, 202.546875 MB of memory in use. ENERGY: 74040 445.3904 1346.1778 1780.3516 80.1797 -251368.2814 27261.9462 93.8511 0.0000 20513.2192 -199847.1653 177.5845 -220360.3846 -199786.8042 177.9016 -53.7673 -16.4247 534359.2332 34.3651 34.4953 PRESSURE: 74080 -169.892 -175.177 -74.164 -223.673 -55.1928 -69.7282 7.22253 -112.391 -106.389 GPRESSURE: 74080 -64.7473 -166.201 -72.549 -169.25 -78.591 -28.4088 19.7895 -181.734 -77.4107 PRESSAVG: 74080 -74.5345 -245.607 -74.0453 -247.662 44.7705 -14.6624 8.88255 -41.7937 30.2417 GPRESSAVG: 74080 -77.7672 -247.27 -77.8265 -237.477 49.6156 -22.9054 8.08787 -34.3423 27.4187 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74080 CPU: 194.238, 0.00256106/step Wall: 194.238, 0.00256106/step, 0.00022765 hours remaining, 202.546875 MB of memory in use. ENERGY: 74080 421.0916 1317.6027 1803.4921 77.4368 -251334.9738 27189.4967 90.5880 0.0000 20601.3424 -199833.9234 178.3474 -220435.2659 -199770.9955 177.9051 -110.4910 -73.5830 534424.3645 0.1592 -0.2443 PRESSURE: 74120 -236.075 -170.198 32.9377 -249.49 131.581 42.8289 84.6908 -23.8356 -282.238 GPRESSURE: 74120 -186.764 -173.06 -23.9233 -256.164 130.435 24.8651 168.896 -69.9597 -224.236 PRESSAVG: 74120 31.647 -94.9356 -27.6438 -163.358 42.485 32.8399 34.9608 -18.1555 2.40028 GPRESSAVG: 74120 34.1421 -88.1113 -28.011 -177.36 37.2027 37.8866 43.0294 -23.4356 5.59545 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74120 CPU: 194.341, 0.00257676/step Wall: 194.341, 0.00257676/step, 0.000200414 hours remaining, 202.546875 MB of memory in use. ENERGY: 74120 444.1555 1331.5559 1800.4822 72.8718 -251346.3329 27138.7071 89.2345 0.0000 20673.6238 -199795.7022 178.9731 -220469.3259 -199730.1160 178.3065 -128.9106 -93.5219 534707.6197 25.5108 25.6468 PRESSURE: 74160 211.376 14.3801 -106.369 -20.2479 -96.7032 -17.3708 -73.4057 -94.917 66.6965 GPRESSURE: 74160 243.759 27.69 -203.763 20.6387 -39.8609 -23.3 -93.2007 -70.0604 87.7173 PRESSAVG: 74160 10.0883 -138.897 -30.1477 -210.379 15.0814 -25.525 -0.0130735 -103.492 -121.713 GPRESSAVG: 74160 5.24767 -146.383 -30.5833 -204.995 21.0536 -23.0986 -3.79456 -108.059 -122.332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74160 CPU: 194.444, 0.00255923/step Wall: 194.444, 0.00255923/step, 0.000170615 hours remaining, 202.546875 MB of memory in use. ENERGY: 74160 440.8353 1334.0795 1807.2188 72.2684 -251619.0677 27426.4196 91.3615 0.0000 20644.8193 -199802.0654 178.7238 -220446.8847 -199744.9961 178.6666 60.4564 97.2050 534272.9668 -32.1810 -32.0101 PRESSURE: 74200 -65.6225 -217.175 -148.162 -167.966 -64.478 -14.9618 -94.9361 -72.5337 -115.661 GPRESSURE: 74200 -38.6322 -272.695 -172.168 -176.858 -42.8773 -38.8578 -21.1806 -5.88149 -62.7761 PRESSAVG: 74200 2.23753 -54.6334 -40.436 -47.9461 -23.4074 8.83159 3.42838 -57.2605 28.9542 GPRESSAVG: 74200 6.69297 -49.0377 -43.1366 -47.0274 -29.1075 6.13188 5.42124 -56.6403 30.8897 TIMING: 74200 CPU: 194.547, 0.00257411/step Wall: 194.547, 0.00257411/step, 0.000143006 hours remaining, 202.546875 MB of memory in use. ENERGY: 74200 442.5657 1303.3368 1797.3490 72.1311 -251197.3897 27110.5105 91.6529 0.0000 20575.1747 -199804.6689 178.1209 -220379.8436 -199742.4878 178.6106 -81.9206 -48.0952 534824.6420 2.5948 2.8250 PRESSURE: 74240 154.652 -97.3808 -8.88406 -68.3237 237.801 -49.2988 38.7227 -143.202 42.705 GPRESSURE: 74240 196.347 -87.2561 -54.0175 -69.5194 255.439 -47.8696 79.2776 -76.5019 91.7956 PRESSAVG: 74240 27.9775 -185.874 -22.2508 -140.855 -39.9982 -21.8937 29.2962 -92.1288 -88.9766 GPRESSAVG: 74240 24.6831 -194.565 -21.6161 -135.212 -31.0788 -17.1811 27.3386 -93.5485 -93.6156 TIMING: 74240 CPU: 194.649, 0.00256861/step Wall: 194.649, 0.00256861/step, 0.00011416 hours remaining, 202.546875 MB of memory in use. ENERGY: 74240 439.1595 1299.4492 1808.7681 80.6077 -251466.9354 27400.1037 94.5848 0.0000 20476.7982 -199867.4642 177.2692 -220344.2624 -199802.3508 177.5105 145.0526 181.1937 534239.5236 -33.6657 -33.3371 PRESSURE: 74280 -203.612 -119.42 -140.234 -165.719 -264.151 -208.696 -107.319 -278.852 -1.64457 GPRESSURE: 74280 -176.557 -74.3457 -77.7453 -199.566 -227.853 -220.959 -117.544 -264.966 46.5094 PRESSAVG: 74280 -69.2321 -133.875 -108.938 -141.707 44.375 32.3879 -68.1799 -57.722 17.2871 GPRESSAVG: 74280 -68.5894 -132.477 -109.701 -142.073 41.802 24.719 -68.1143 -46.7952 20.5158 TIMING: 74280 CPU: 194.752, 0.00256484/step Wall: 194.752, 0.00256484/step, 8.54946e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 74280 460.1771 1328.5462 1794.2781 65.8810 -251350.6542 27136.7049 99.2303 0.0000 20614.2976 -199851.5390 178.4596 -220465.8366 -199785.8055 177.8013 -156.4692 -119.3003 535000.0503 -2.5233 -2.0906 PRESSURE: 74320 -298.227 76.4759 -108.396 -34.5931 -206.012 -151.52 -82.4069 -165.452 -152.353 GPRESSURE: 74320 -253.754 86.325 -66.7122 -91.2598 -153.335 -120.786 -87.1535 -240.02 -133.61 PRESSAVG: 74320 -58.9143 -96.6417 -28.3149 -180.175 -41.7454 -128.78 13.0528 -172.196 181.432 GPRESSAVG: 74320 -60.3222 -93.5461 -19.5926 -180.071 -38.8824 -121.926 7.15635 -179.126 180.697 TIMING: 74320 CPU: 194.854, 0.00255789/step Wall: 194.854, 0.0025579/step, 5.68421e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 74320 441.0675 1321.7495 1813.2254 71.9557 -251241.4226 26996.9771 91.8491 0.0000 20677.9224 -199826.6759 179.0104 -220504.5983 -199759.8511 178.2603 -218.8640 -180.2326 535306.0852 26.9240 27.1642 PRESSURE: 74360 -193.547 -45.6936 -54.4281 -145.259 -166.864 -55.1822 -59.7803 27.8231 -149.195 GPRESSURE: 74360 -161.736 -71.7622 -88.5312 -205.897 -127.682 -52.2062 -16.1599 -0.209983 -111.004 PRESSAVG: 74360 -4.44664 24.3239 -49.7558 -81.3852 34.1052 -65.7766 -48.3988 -32.7118 -76.465 GPRESSAVG: 74360 -2.85907 24.3502 -52.5316 -94.6496 30.757 -67.553 -41.7651 -34.0278 -74.0923 TIMING: 74360 CPU: 194.957, 0.00255886/step Wall: 194.957, 0.00255886/step, 2.84318e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 74360 464.5086 1332.8406 1807.6287 70.0069 -251310.3747 27161.9278 90.7022 0.0000 20611.2510 -199771.5088 178.4332 -220382.7599 -199707.2334 178.0870 -169.8687 -133.4738 534901.5181 -15.6021 -15.3981 PRESSURE: 74400 -59.7872 -75.3193 50.9262 -109.216 196.127 -88.7948 90.0887 10.5124 153.083 GPRESSURE: 74400 -14.4387 -220.331 79.9749 -18.235 235.401 -119.354 95.7129 -1.01754 174.19 PRESSAVG: 74400 -68.1518 -40.0501 8.69903 -111.532 25.0265 -60.4073 24.5116 39.3068 60.141 GPRESSAVG: 74400 -64.8215 -46.5218 12.5938 -107.088 22.3284 -61.3232 21.5187 43.8884 59.7155 TIMING: 74400 CPU: 195.059, 0.00256705/step Wall: 195.059, 0.00256705/step, 0 hours remaining, 202.546875 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: 74400 438.5279 1325.5915 1796.6678 72.3070 -251625.9530 27456.0157 89.0529 0.0000 20666.5820 -199781.2082 178.9122 -220447.7902 -199717.8893 178.8051 96.4742 131.7175 534212.6966 5.6719 5.7408 TCL: Setting parameter langevintemp to 183 TCL: Setting parameter langevinpistontemp to 183 TCL: Running for 600 steps PRESSURE: 74400 -59.2645 -73.8246 49.4578 -107.721 196.432 -88.984 88.6204 10.3236 154.221 GPRESSURE: 74400 -14.2355 -220.373 79.6376 -18.277 235.438 -119.326 95.3758 -0.990061 174.027 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 438.5279 1325.5915 1796.6678 72.3070 -251625.9525 27456.0157 89.0529 0.0000 20665.9555 -199781.8342 178.9068 -220447.7897 -199719.0982 178.9068 97.1293 131.7431 534212.6966 97.1293 131.7431 PRESSURE: 74440 -186.639 31.8574 -119.422 62.296 110.66 -85.3269 -81.3107 -66.6323 104.265 GPRESSURE: 74440 -119.3 -30.0498 -150.257 29.9759 118.414 -26.0906 -52.3293 -79.7853 132.043 PRESSAVG: 74440 -132.356 -125.51 -51.9248 -131.258 72.3002 -126.48 -17.1616 -53.7388 36.0185 GPRESSAVG: 74440 -132.808 -123.27 -57.7736 -126.676 74.3088 -122.299 -18.4722 -57.2258 34.7021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74440 CPU: 195.168, 0.00256909/step Wall: 195.168, 0.00256909/step, 0.000399635 hours remaining, 202.546875 MB of memory in use. ENERGY: 74440 448.0421 1342.9519 1781.8620 72.4042 -251344.0906 27332.6516 92.8552 0.0000 20540.1376 -199733.1859 177.8175 -220273.3236 -199668.2471 178.6318 9.4286 43.7191 534827.2994 -8.0123 -7.9323 PRESSURE: 74480 -409.516 -177.394 -42.6245 -139.274 -37.0094 -15.4406 -8.65183 -85.8824 -14.5478 GPRESSURE: 74480 -347.936 -144.199 -44.6028 -126.594 12.4869 -82.8248 -22.2329 -58.7372 -26.8799 PRESSAVG: 74480 -214.47 -87.7823 -99.9043 -57.7923 109.962 20.9847 -64.2427 -15.8713 178.352 GPRESSAVG: 74480 -216.907 -88.8805 -101.816 -50.8728 108.997 13.0471 -62.0042 -8.66621 181.045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74480 CPU: 195.27, 0.00256214/step Wall: 195.27, 0.00256214/step, 0.000370087 hours remaining, 202.546875 MB of memory in use. ENERGY: 74480 451.9862 1342.1885 1804.8265 71.2344 -251029.3155 27062.1565 98.7877 0.0000 20534.4484 -199663.6874 177.7683 -220198.1357 -199594.8027 178.5827 -153.6909 -120.7763 535464.6123 24.6151 24.3785 PRESSURE: 74520 68.8601 -118.25 72.4016 -152.099 378.696 176.939 129.946 65.8498 166.641 GPRESSURE: 74520 95.899 -109.768 0.0289821 -162.16 395.957 196.343 202.359 84.6566 226.973 PRESSAVG: 74520 -164.603 -57.7686 31.1505 -33.7392 133.411 34.9625 74.1562 -59.3156 -47.596 GPRESSAVG: 74520 -163.626 -52.4015 33.0999 -44.4216 134.669 38.1046 72.0714 -60.9534 -50.7846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74520 CPU: 195.373, 0.00256117/step Wall: 195.373, 0.00256117/step, 0.00034149 hours remaining, 202.546875 MB of memory in use. ENERGY: 74520 454.7876 1322.4471 1815.0444 72.2700 -251542.1183 27616.1944 92.9116 0.0000 20543.8918 -199624.5714 177.8500 -220168.4631 -199563.0070 178.5008 204.7323 239.6096 534028.7351 -26.2627 -26.5807 PRESSURE: 74560 -174.947 -93.6805 -72.0318 -173.244 -20.3581 75.4733 22.4716 16.2775 -93.4949 GPRESSURE: 74560 -149.461 -105.122 -102.479 -229.232 8.96375 78.5047 70.311 -78.2097 -48.8921 PRESSAVG: 74560 -122.254 -78.3852 -12.0454 -145.955 139.283 98.1401 67.5398 6.99903 17.4554 GPRESSAVG: 74560 -127.02 -77.779 -17.6927 -141.484 140.427 98.2897 70.1812 7.52283 20.1366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74560 CPU: 195.475, 0.00255743/step Wall: 195.475, 0.00255743/step, 0.000312575 hours remaining, 202.546875 MB of memory in use. ENERGY: 74560 449.2010 1330.9787 1816.4450 70.7452 -251243.0926 27155.1977 97.3427 0.0000 20746.1655 -199577.0167 179.6011 -220323.1822 -199511.6516 179.3899 -96.2667 -63.1297 535056.8396 11.4948 11.1810 PRESSURE: 74600 -158.478 -45.6834 31.0804 -120.734 126.173 60.243 96.4263 -32.7445 -408.968 GPRESSURE: 74600 -149.001 -51.7166 43.5138 -77.7515 210.446 93.1213 83.4225 -51.7081 -393.436 PRESSAVG: 74600 -169.097 -71.9927 18.3576 -137.989 185.379 51.9008 95.8424 -17.5364 -86.8547 GPRESSAVG: 74600 -168.026 -69.6666 23.6522 -139.556 179.544 52.7869 94.1869 -23.2953 -83.3028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74600 CPU: 195.578, 0.00256579/step Wall: 195.578, 0.00256579/step, 0.000285088 hours remaining, 202.546875 MB of memory in use. ENERGY: 74600 443.9479 1338.0830 1809.1978 71.6241 -251051.5885 26993.5368 98.0798 0.0000 20743.7153 -199553.4039 179.5799 -220297.1192 -199485.4309 179.0976 -147.0906 -110.6636 534742.1058 -23.5241 -23.9283 PRESSURE: 74640 51.9053 -104.319 71.6697 -179.983 101.305 -50.4382 86.6979 -91.4971 196.756 GPRESSURE: 74640 59.3506 -178.681 38.8157 -106.602 169.533 -27.5378 71.0604 -117.349 230.356 PRESSAVG: 74640 9.498 -62.6852 16.7751 -148.814 86.5158 33.5445 52.7767 -38.0391 -164.502 GPRESSAVG: 74640 11.2505 -70.3724 14.2272 -144.494 89.3316 32.9337 53.332 -31.365 -167.461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74640 CPU: 195.68, 0.00256743/step Wall: 195.68, 0.00256743/step, 0.000256743 hours remaining, 202.546875 MB of memory in use. ENERGY: 74640 424.9746 1332.0748 1815.3629 78.0309 -251134.6899 27270.4059 95.8354 0.0000 20669.6019 -199448.4036 178.9383 -220118.0055 -199385.0920 179.1543 116.6555 153.0800 534376.0799 -22.8294 -22.2929 PRESSURE: 74680 44.3514 -121.006 -11.6549 -148.879 12.0077 86.9621 49.6299 58.1503 -64.6837 GPRESSURE: 74680 146.54 -92.6684 44.3396 -174.202 31.6737 127.778 43.1657 67.477 -76.3028 PRESSAVG: 74680 34.8745 -59.3824 0.472966 -105.297 -22.38 116.672 32.592 85.6736 64.4287 GPRESSAVG: 74680 37.2165 -59.3138 4.06754 -104.139 -24.9984 121.389 24.3766 76.2255 64.2537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74680 CPU: 195.784, 0.00258297/step Wall: 195.784, 0.00258297/step, 0.000229598 hours remaining, 202.546875 MB of memory in use. ENERGY: 74680 431.9261 1366.4090 1813.7692 71.8036 -251154.4127 27217.3152 94.4112 0.0000 20720.5877 -199438.1907 179.3797 -220158.7784 -199379.2068 180.1746 -2.7749 33.9704 534664.8844 25.6411 25.4906 PRESSURE: 74720 -155.666 -124.016 32.5306 -169.733 -117.262 -92.8341 102.315 -108.909 -285.505 GPRESSURE: 74720 -146.361 -110.765 19.8483 -166.348 -85.0095 -168.434 80.6312 -74.9628 -216.111 PRESSAVG: 74720 -82.19 -127.009 23.7126 -166.643 82.079 20.1857 99.8062 7.63253 -59.2704 GPRESSAVG: 74720 -84.703 -122.765 25.7828 -174.317 84.1065 10.6553 105.82 11.8251 -58.2066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74720 CPU: 195.886, 0.00256845/step Wall: 195.886, 0.00256845/step, 0.000199768 hours remaining, 202.546875 MB of memory in use. ENERGY: 74720 458.1158 1347.8016 1796.5582 71.8579 -250959.7584 26945.3031 97.2542 0.0000 20800.6772 -199442.1904 180.0731 -220242.8677 -199379.2805 179.3584 -186.1443 -149.1606 534666.4563 -19.7938 -19.6010 PRESSURE: 74760 -151.738 -216.139 31.9581 -278.109 74.8403 -2.71367 80.8702 -6.05936 9.8261 GPRESSURE: 74760 -103.444 -209.532 47.2371 -265.103 128.209 -30.1607 15.5594 53.1802 27.2175 PRESSAVG: 74760 -6.62785 -151.586 -92.6387 -203.065 16.5921 -22.9071 -45.113 -44.5721 16.8879 GPRESSAVG: 74760 -1.55027 -147.555 -97.6183 -201.659 16.2795 -13.338 -39.3455 -46.8362 12.4367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74760 CPU: 195.989, 0.00256291/step Wall: 195.989, 0.00256291/step, 0.00017086 hours remaining, 202.546875 MB of memory in use. ENERGY: 74760 426.5484 1308.3951 1800.5665 61.6394 -251164.0376 27198.3041 89.0921 0.0000 20835.0469 -199444.4450 180.3706 -220279.4919 -199381.3172 179.2721 -22.3573 17.3274 534149.8702 8.9507 9.0553 PRESSURE: 74800 -158.751 -303.727 -74.4147 -339.998 -4.35173 26.733 -35.9635 37.6282 9.46655 GPRESSURE: 74800 -127.497 -309.241 -67.3468 -334.062 34.2328 -59.246 -25.3359 66.2335 48.0927 PRESSAVG: 74800 -172.225 -205.74 18.7258 -256.131 16.4037 -30.6816 65.2983 -20.0948 122.781 GPRESSAVG: 74800 -176.167 -202.104 23.3471 -259.62 17.3477 -34.3981 52.8676 -11.3916 125.254 TIMING: 74800 CPU: 196.091, 0.00256139/step Wall: 196.091, 0.00256139/step, 0.000142299 hours remaining, 202.546875 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: 74800 432.3500 1323.4489 1805.2625 69.7391 -251106.3792 27135.4767 92.3079 0.0000 20833.8846 -199413.9095 180.3605 -220247.7941 -199342.1945 180.0507 -51.2120 -15.0570 534223.3569 -11.0134 -11.1887 PRESSURE: 74840 -175.952 -44.3534 14.3098 -54.7885 -16.3609 5.95157 118.479 -6.11681 187.004 GPRESSURE: 74840 -172.462 -39.1869 11.7194 -57.9837 68.0436 110.406 153.731 -31.4453 206.39 PRESSAVG: 74840 -100.186 -144.695 -42.4976 -165.556 5.65029 -69.26 24.1329 -67.7072 80.6912 GPRESSAVG: 74840 -103.434 -154.152 -55.2625 -161.667 6.74116 -67.5174 33.8714 -67.8877 81.2485 TIMING: 74840 CPU: 196.194, 0.00255981/step Wall: 196.194, 0.00255981/step, 0.000113769 hours remaining, 202.546875 MB of memory in use. ENERGY: 74840 435.3721 1352.1781 1791.6675 69.7068 -251034.5122 27147.0817 95.2683 0.0000 20710.4676 -199432.7701 179.2921 -220143.2377 -199370.2920 179.8374 -1.7697 33.9905 533753.2756 -4.6147 -5.1483 PRESSURE: 74880 -170.955 -162.412 -184.519 -108.864 162.94 -37.33 -47.6221 -91.8916 -6.60054 GPRESSURE: 74880 -101.294 -110.733 -181.291 -106.585 161.739 -12.3393 1.38974 -158.57 32.379 PRESSAVG: 74880 -82.3338 -72.5998 -54.4216 -42.671 91.0904 30.3927 69.8446 -3.37859 21.308 GPRESSAVG: 74880 -77.8614 -71.048 -39.7531 -43.9301 86.9211 30.7442 62.3548 -9.103 20.5273 TIMING: 74880 CPU: 196.297, 0.00256954/step Wall: 196.297, 0.00256955/step, 8.56515e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 74880 424.7014 1305.4267 1814.2548 67.0508 -251003.5305 27058.5007 90.7079 0.0000 20769.4748 -199473.4134 179.8029 -220242.8882 -199405.7961 179.4655 -4.8718 30.9414 533658.1662 10.0215 9.8623 PRESSURE: 74920 65.8502 47.9156 -57.4608 95.565 1.56373 -100.885 -0.96051 -177.09 70.6748 GPRESSURE: 74920 42.3883 129.366 -59.0525 12.0255 88.7421 -116.733 -54.7992 -148.8 113.421 PRESSAVG: 74920 12.1895 42.3997 -95.4088 101.376 2.85521 -74.4843 11.4024 -140.481 7.11342 GPRESSAVG: 74920 5.17885 49.3758 -108.841 95.8885 7.19213 -78.786 19.3324 -144.906 10.0441 TIMING: 74920 CPU: 196.399, 0.00256747/step Wall: 196.399, 0.00256747/step, 5.70549e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 74920 444.0651 1337.8228 1804.1198 71.0799 -251082.2926 27123.1843 90.5889 0.0000 20789.8984 -199421.5334 179.9797 -220211.4318 -199354.6452 179.9224 46.0296 81.5172 533181.6638 7.3860 7.4717 PRESSURE: 74960 -111.689 -139.222 31.8584 -106.711 56.9809 86.8432 -5.19267 22.3265 -324.684 GPRESSURE: 74960 -47.4927 -84.0329 7.11419 -149.687 48.4596 6.63791 54.154 5.3261 -264.441 PRESSAVG: 74960 4.15231 -89.2117 -8.37832 -45.5491 -14.5653 108.362 -2.40996 33.5929 35.4905 GPRESSAVG: 74960 14.1956 -88.8704 0.795739 -43.5865 -15.1641 103.555 -7.72093 44.8575 28.5186 TIMING: 74960 CPU: 196.502, 0.00256/step Wall: 196.502, 0.00256/step, 2.84444e-05 hours remaining, 202.546875 MB of memory in use. ENERGY: 74960 428.4358 1300.0474 1810.3880 69.1315 -251061.5248 27106.9145 97.7858 0.0000 20900.3122 -199348.5097 180.9356 -220248.8219 -199285.1941 179.8034 -126.4640 -87.8246 533623.9231 8.3592 9.1834 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES PRESSURE: 75000 -232.527 135.411 -62.4506 119.706 -167.777 59.0688 -127.1 14.8544 -91.9798 GPRESSURE: 75000 -198.997 72.8338 -72.2133 102.362 -132.726 63.6832 -235.495 4.49228 -61.1911 PRESSAVG: 75000 22.1101 -36.0736 -5.49329 -32.3697 17.2411 18.3493 -63.184 -38.0969 39.1441 GPRESSAVG: 75000 17.8783 -40.1432 -7.44091 -29.8191 16.0154 27.8829 -59.4902 -49.9984 43.7004 TIMING: 75000 CPU: 196.629, 0.003188/step Wall: 196.629, 0.003188/step, 0 hours remaining, 202.546875 MB of memory in use. ENERGY: 75000 408.0195 1360.2806 1779.0050 66.4531 -250349.7839 26698.5251 97.0451 0.0000 20567.3445 -199373.1111 178.0531 -219940.4556 -199306.5615 179.0636 -164.0946 -130.9715 534327.0906 26.1651 25.8647 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 -236.135 133.176 -62.1156 117.471 -168.593 59.1988 -126.765 14.9842 -91.8731 GPRESSURE: 75000 -198.857 72.5515 -72.193 102.079 -132.006 63.9631 -235.475 4.77197 -61.0773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 75000 408.0195 1360.2806 1779.0050 66.4531 -250349.7841 26698.5252 97.0451 0.0000 20566.7181 -199373.7376 178.0477 -219940.4557 -199310.9873 178.0477 -165.5337 -130.6467 534327.0906 -165.5337 -130.6467 PRESSURE: 75040 -126.469 -130.888 19.4767 -180.486 73.898 0.39982 -32.4081 10.986 -56.2695 GPRESSURE: 75040 -88.1491 -155.748 6.10905 -146.523 152.999 -48.4343 3.16403 2.86984 -47.0591 PRESSAVG: 75040 -74.0619 -1.04156 -40.7915 -28.3883 52.4553 135.95 -98.2506 126.969 -30.3017 GPRESSAVG: 75040 -75.7048 -6.60026 -37.9276 -23.0012 53.4485 139.445 -107.253 128.306 -29.0157 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75040 CPU: 196.744, 0.00255196/step Wall: 196.744, 0.00255196/step, 0.000396971 hours remaining, 202.546875 MB of memory in use. ENERGY: 75040 446.8712 1319.2536 1797.7038 68.4818 -250698.3380 26923.7093 87.9229 0.0000 20696.6272 -199357.7682 179.1723 -220054.3954 -199291.8447 179.2576 -36.2803 5.9303 533861.1185 -17.3028 -17.0906 PRESSURE: 75080 30.2223 37.9074 142.947 -39.9984 103.424 -38.6465 125.138 -40.8906 -196.198 GPRESSURE: 75080 67.4819 33.2601 223.44 -44.9265 137.064 -44.7003 72.4517 -14.9771 -144.436 PRESSAVG: 75080 -27.0531 -28.6658 -17.3367 -104.003 65.991 -80.7247 -57.5886 -79.5402 -74.2449 GPRESSAVG: 75080 -25.0414 -31.8983 -17.3004 -103.295 62.8212 -97.0713 -58.2757 -75.9346 -72.3593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75080 CPU: 196.846, 0.00254702/step Wall: 196.846, 0.00254702/step, 0.000367903 hours remaining, 202.546875 MB of memory in use. ENERGY: 75080 439.6392 1351.2561 1809.3730 60.1547 -250749.0850 26995.1819 87.6007 0.0000 20690.9757 -199314.9036 179.1234 -220005.8794 -199250.1445 179.7262 -20.8506 20.0367 534262.0179 -11.7690 -11.5265 PRESSURE: 75120 -69.6281 -70.4877 -99.5055 -179.777 -95.2685 46.637 -96.3011 70.0405 4.57864 GPRESSURE: 75120 -25.0996 -105.041 -118.464 -90.7493 -67.3727 94.0966 -86.0016 36.5953 41.6404 PRESSAVG: 75120 -39.3558 46.3155 -2.2911 -40.1473 65.5947 24.8645 -13.8863 35.0522 -63.68 GPRESSAVG: 75120 -35.8738 48.3043 -11.5331 -38.3977 67.4781 31.2785 -1.65405 31.8985 -70.589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75120 CPU: 196.948, 0.00255013/step Wall: 196.948, 0.00255013/step, 0.000340017 hours remaining, 202.546875 MB of memory in use. ENERGY: 75120 433.8674 1342.6990 1837.2352 69.7536 -250765.7026 27000.4599 86.7643 0.0000 20703.0194 -199291.9037 179.2276 -219994.9231 -199228.8552 179.4351 -53.4393 -16.9440 533606.2719 -12.4804 -12.9949 PRESSURE: 75160 -93.4275 -133.411 -188.942 -267.62 -80.0122 -57.5588 -183.138 -18.0763 -59.3894 GPRESSURE: 75160 -66.1763 -161.04 -217.547 -287.929 -12.097 -58.3794 -229.677 -31.6336 -35.5985 PRESSAVG: 75160 4.04857 -105.6 -60.4176 -236.207 23.321 -20.013 -47.0589 22.1437 -11.0871 GPRESSAVG: 75160 0.833738 -104.435 -51.9923 -237.008 21.3933 -18.6538 -57.7371 25.1016 -6.79207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75160 CPU: 197.05, 0.0025641/step Wall: 197.05, 0.0025641/step, 0.00031339 hours remaining, 202.546875 MB of memory in use. ENERGY: 75160 424.3399 1316.5929 1797.3726 68.9017 -250677.2944 26923.8672 91.8724 0.0000 20752.3616 -199301.9861 179.6548 -220054.3477 -199238.6272 179.5976 -77.6097 -37.9573 534542.6404 5.4275 5.1450 PRESSURE: 75200 71.3871 -107.331 82.8314 -175.033 167.589 12.6307 143.019 -9.2742 112.43 GPRESSURE: 75200 99.651 -127.553 108.999 -186.616 188.037 -27.6619 111.684 27.8114 162.368 PRESSAVG: 75200 -19.8265 -117.009 -55.8067 -220.451 91.539 23.98 -18.3979 28.2988 10.7094 GPRESSAVG: 75200 -21.8395 -112.007 -59.9875 -226.29 89.9553 26.4986 -11.1642 25.1554 12.7157 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75200 CPU: 197.153, 0.00257292/step Wall: 197.153, 0.00257292/step, 0.00028588 hours remaining, 202.546875 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: 75200 438.8409 1340.9807 1802.5017 64.3314 -250948.3114 27087.3373 96.1190 0.0000 20850.7460 -199267.4543 180.5065 -220118.2004 -199205.1050 179.6270 117.1355 150.0185 533984.6149 27.4740 26.9438 PRESSURE: 75240 18.562 -155.249 -24.8199 -151.41 13.4521 -37.4241 66.6714 -93.3257 -51.3579 GPRESSURE: 75240 61.9846 -161.94 -2.51641 -138.084 62.4801 -16.3139 65.7158 -138.195 -29.7636 PRESSAVG: 75240 -0.595098 -112.875 55.0955 -148.052 34.7816 -58.909 133.89 -92.4432 10.8626 GPRESSAVG: 75240 3.76414 -119.372 59.957 -134.972 36.7658 -60.0087 132.396 -92.0779 5.2205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75240 CPU: 197.255, 0.00255713/step Wall: 197.255, 0.00255713/step, 0.000255713 hours remaining, 202.562500 MB of memory in use. ENERGY: 75240 439.2496 1311.3579 1802.1260 72.9635 -250774.8243 26980.7841 93.1282 0.0000 20867.8607 -199207.3544 180.6547 -220075.2150 -199147.1524 180.0538 -6.4480 31.5670 534436.5878 15.0164 15.2501 PRESSURE: 75280 56.1327 93.7914 20.0231 118.05 255.665 6.40691 143.453 -52.7316 29.2867 GPRESSURE: 75280 116.004 131.701 -19.1231 83.5135 278.468 -20.4667 126.791 -7.72046 51.9216 PRESSAVG: 75280 -28.0123 -22.3371 -21.94 10.762 72.0976 8.27011 95.463 -56.3812 -71.3885 GPRESSAVG: 75280 -32.3709 -21.7183 -24.1455 5.82405 72.0293 7.20385 95.4246 -51.462 -66.7207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75280 CPU: 197.359, 0.00258503/step Wall: 197.359, 0.00258503/step, 0.000229781 hours remaining, 202.562500 MB of memory in use. ENERGY: 75280 453.5210 1369.6854 1806.5839 73.3691 -250956.0593 27251.6549 94.2699 0.0000 20737.0824 -199169.8927 179.5225 -219906.9752 -199104.4356 180.0893 113.6947 148.7979 533813.9392 -9.1011 -9.0208 PRESSURE: 75320 170.607 -210.565 -66.8784 -261.099 1.58133 -18.1688 28.6373 -56.395 -101.701 GPRESSURE: 75320 201.121 -241.974 -40.9856 -270.618 37.991 -82.2672 40.6345 31.982 -61.1248 PRESSAVG: 75320 79.8521 -93.4196 15.3365 -105.463 -13.8317 -59.9541 120.357 -106.593 -78.477 GPRESSAVG: 75320 83.9544 -90.7699 22.7476 -112.264 -13.4332 -57.5553 111.291 -112.712 -83.9646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75320 CPU: 197.461, 0.00256385/step Wall: 197.461, 0.00256384/step, 0.00019941 hours remaining, 202.542969 MB of memory in use. ENERGY: 75320 422.2195 1354.0416 1787.0512 74.5389 -250766.1037 27007.8370 95.1832 0.0000 20875.4700 -199149.7624 180.7205 -220025.2324 -199090.2514 180.4853 23.4960 59.3292 533821.7387 -4.1522 -4.4811 PRESSURE: 75360 96.2231 135.945 105.736 46.9318 18.9694 -6.3201 190.223 -15.4107 142.631 GPRESSURE: 75360 119.085 147.216 44.5155 42.3728 30.0811 -28.2456 289.449 3.1427 209.214 PRESSAVG: 75360 99.8858 -70.2779 44.3367 -141.494 80.0075 -9.44485 136.642 -37.674 -151.234 GPRESSAVG: 75360 94.7408 -72.1742 38.9109 -144.609 83.3381 -17.1167 143.903 -26.5255 -149.054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75360 CPU: 197.564, 0.00257489/step Wall: 197.564, 0.00257489/step, 0.00017166 hours remaining, 202.542969 MB of memory in use. ENERGY: 75360 440.1419 1314.9559 1810.7683 69.2647 -250912.8123 27114.9787 96.3404 0.0000 20918.8445 -199147.5180 181.0960 -220066.3625 -199086.0598 180.6220 85.9410 119.4599 533535.1332 9.5530 9.6749 PRESSURE: 75400 48.1058 -15.2081 43.9754 -129.333 -110.403 -98.1131 58.8008 -100.058 -183.884 GPRESSURE: 75400 130.73 -67.3536 -3.94947 -64.0932 -101.001 -74.8597 129.121 -133.145 -173.706 PRESSAVG: 75400 171.875 -43.1406 -6.89014 -152.113 -182.492 16.5251 46.0928 17.3051 12.2387 GPRESSAVG: 75400 173.102 -45.868 -9.64395 -147.822 -186.544 17.2815 48.4243 14.6392 13.4996 TIMING: 75400 CPU: 197.667, 0.00257003/step Wall: 197.667, 0.00257003/step, 0.00014278 hours remaining, 202.542969 MB of memory in use. ENERGY: 75400 441.2636 1333.2475 1805.8220 61.8683 -250548.4659 26936.5776 93.0211 0.0000 20748.7594 -199127.9063 179.6236 -219876.6657 -199063.6366 180.3604 -82.0602 -47.9924 534144.4562 0.5405 0.0191 PRESSURE: 75440 38.735 -178.382 53.8576 -279.651 -296.528 40.6118 -18.1243 13.7634 -87.7917 GPRESSURE: 75440 102.963 -165.122 58.4759 -250.83 -305.584 43.391 -25.3154 35.9118 -42.9043 PRESSAVG: 75440 35.0915 -46.4818 -29.2397 -149.775 -107.508 19.2522 -55.7834 5.22616 32.8134 GPRESSAVG: 75440 39.5289 -37.537 -26.3732 -144.08 -110.832 24.8589 -54.5026 -2.93725 30.641 TIMING: 75440 CPU: 197.77, 0.00257903/step Wall: 197.77, 0.00257903/step, 0.000114624 hours remaining, 202.542969 MB of memory in use. ENERGY: 75440 454.5800 1345.4806 1799.8571 68.6488 -250386.4392 26797.8685 94.3209 0.0000 20768.9516 -199056.7318 179.7984 -219825.6834 -198996.6949 180.3778 -115.1950 -81.8420 534619.3821 -13.2010 -13.5539 PRESSURE: 75480 145.788 -111.979 -28.5227 -183.717 164.973 132.447 -95.8694 112.679 33.5733 GPRESSURE: 75480 171.736 -133.073 -13.5106 -177.519 239.86 175.297 -111.419 68.6263 44.6703 PRESSAVG: 75480 176.578 -86.0846 -29.6787 -170.904 -91.7238 -4.95352 -101.79 -30.3071 42.3826 GPRESSAVG: 75480 172.707 -87.872 -26.5126 -176.375 -89.8404 -3.77081 -105.598 -26.2175 44.9891 TIMING: 75480 CPU: 197.873, 0.00255943/step Wall: 197.873, 0.00255943/step, 8.53143e-05 hours remaining, 202.542969 MB of memory in use. ENERGY: 75480 444.5324 1352.5870 1820.0447 67.6777 -250996.2741 27256.2863 94.4895 0.0000 20907.4654 -199053.1911 180.9975 -219960.6566 -198986.5655 181.0269 114.7779 152.0888 533747.6579 42.4122 42.6187 PRESSURE: 75520 -43.4901 22.2758 26.4133 -24.5852 -35.0659 -17.1395 -2.35183 -51.0807 -94.3379 GPRESSURE: 75520 3.24983 37.8819 50.3592 -47.7129 12.4832 -44.8353 0.514678 -38.0205 -79.0289 PRESSAVG: 75520 -66.6597 -53.1749 28.216 -120.73 14.4552 76.3522 -20.1982 57.7051 10.0694 GPRESSAVG: 75520 -65.7204 -55.2011 19.4366 -121.206 14.0259 76.4766 -15.6245 55.1647 8.9973 TIMING: 75520 CPU: 197.975, 0.00255711/step Wall: 197.975, 0.00255711/step, 5.68246e-05 hours remaining, 202.542969 MB of memory in use. ENERGY: 75520 434.6692 1347.0944 1802.4433 68.5777 -250446.8735 26871.8116 96.6431 0.0000 20757.5731 -199068.0611 179.6999 -219825.6343 -199001.7487 180.5674 -57.6313 -21.0986 534005.7067 -14.0450 -14.2324 PRESSURE: 75560 -224.311 -133.562 10.052 -139.569 -125.751 123.561 37.3046 118.161 -62.6405 GPRESSURE: 75560 -189.986 -145.838 13.6446 -118.967 -66.8972 90.2112 -5.44945 130.036 -54.1705 PRESSAVG: 75560 -28.4525 -132.73 -28.8437 -164.041 47.147 10.3216 -32.2273 -17.1983 -5.025 GPRESSAVG: 75560 -27.5714 -133.731 -21.3674 -156.517 49.3539 2.80266 -35.5702 -13.7748 -9.38128 TIMING: 75560 CPU: 198.078, 0.00256894/step Wall: 198.078, 0.00256894/step, 2.85437e-05 hours remaining, 202.523438 MB of memory in use. ENERGY: 75560 450.0656 1332.7611 1799.8268 65.7705 -250490.6908 26773.9064 92.9504 0.0000 20938.3047 -199037.1052 181.2645 -219975.4099 -198975.7020 180.3507 -137.5676 -103.6845 534379.9494 4.5565 4.1338 PRESSURE: 75600 -60.2018 50.1111 16.7422 20.9369 -6.20869 30.9185 109.919 27.5488 -181.166 GPRESSURE: 75600 -37.6376 59.3232 89.6133 3.38014 29.3854 43.074 38.1721 32.4849 -124.337 PRESSAVG: 75600 -59.1305 -34.4098 -2.77672 -61.4843 12.5594 17.9202 61.1864 17.8853 -58.3078 GPRESSAVG: 75600 -59.573 -33.5008 -4.23413 -72.1615 11.158 22.8192 57.2389 11.0508 -56.6278 TIMING: 75600 CPU: 198.18, 0.00255686/step Wall: 198.18, 0.00255686/step, 0 hours remaining, 202.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75600 465.1061 1326.6390 1812.1084 69.3547 -250603.5548 26937.7453 92.6333 0.0000 20894.9906 -199004.9773 180.8895 -219899.9679 -198942.4560 180.6956 -82.5254 -44.1963 533896.4767 -34.9596 -35.0143 TCL: Setting parameter langevintemp to 185 TCL: Setting parameter langevinpistontemp to 185 TCL: Running for 600 steps PRESSURE: 75600 -58.2224 52.6035 17.0026 23.4298 -8.65036 33.1792 110.179 29.8096 -179.008 GPRESSURE: 75600 -37.8989 59.7792 90.0913 3.83664 29.38 43.1942 38.6504 32.6053 -124.199 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 465.1061 1326.6390 1812.1084 69.3547 -250603.5550 26937.7453 92.6333 0.0000 20894.3607 -199005.6075 180.8841 -219899.9682 -198943.6945 180.8841 -81.9602 -44.2394 533896.4767 -81.9602 -44.2394 PRESSURE: 75640 -158.684 -59.3378 -111.424 -56.0267 297.994 25.4929 -34.3761 17.5751 -17.8935 GPRESSURE: 75640 -99.8278 -55.0884 -29.5898 -71.3138 308.221 63.9674 -91.29 62.2574 13.804 PRESSAVG: 75640 -23.5111 -42.4741 -5.55172 -48.882 51.2842 50.9758 85.2162 45.2164 4.25672 GPRESSAVG: 75640 -26.3479 -38.3627 -13.5439 -45.0886 53.3631 49.458 91.2229 58.0378 4.68243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75640 CPU: 198.288, 0.00256338/step Wall: 198.288, 0.00256338/step, 0.000398748 hours remaining, 202.523438 MB of memory in use. ENERGY: 75640 451.5465 1332.5385 1792.6633 66.2482 -250665.5123 27034.3031 96.8920 0.0000 20943.9052 -198947.4154 181.3130 -219891.3206 -198880.9623 181.3162 40.4723 74.0656 533907.5714 10.6766 10.5659 PRESSURE: 75680 -287.805 -52.46 -53.3402 -67.8146 -23.3261 -83.8107 -71.0186 -88.925 -107.37 GPRESSURE: 75680 -255.354 -63.5537 -39.3085 -96.4555 -23.0252 -76.9988 -124.789 -83.8496 -36.3467 PRESSAVG: 75680 -119.426 -57.7304 -55.5101 -59.6876 75.0587 -44.0959 -29.0443 -54.8197 21.2801 GPRESSAVG: 75680 -119.836 -56.0666 -53.0846 -64.5027 72.0072 -31.9199 -27.531 -65.7629 24.3133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75680 CPU: 198.391, 0.00256801/step Wall: 198.391, 0.00256801/step, 0.000370934 hours remaining, 202.523438 MB of memory in use. ENERGY: 75680 472.9124 1306.8416 1801.9342 75.1365 -250410.8106 26855.6681 95.0814 0.0000 20839.2575 -198963.9790 180.4071 -219803.2365 -198900.4246 181.0120 -139.5004 -104.9087 534169.0786 -7.6957 -7.8384 PRESSURE: 75720 -57.6736 109.048 -57.3761 84.88 -25.4533 -94.1292 -137.431 -110.602 -178.583 GPRESSURE: 75720 -47.7579 127.315 -46.6908 62.2997 25.2302 -91.6503 -97.4705 -100.389 -133.268 PRESSAVG: 75720 2.50314 -33.5145 -37.9028 -57.4177 132.57 -22.2748 -100.53 -20.5294 -58.3311 GPRESSAVG: 75720 -0.196124 -34.6582 -35.1292 -53.1502 137.204 -28.9203 -107.527 -15.8819 -58.6219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75720 CPU: 198.493, 0.00255876/step Wall: 198.493, 0.00255876/step, 0.000341168 hours remaining, 202.523438 MB of memory in use. ENERGY: 75720 420.2722 1360.6035 1807.3098 65.2418 -250406.2701 26840.7121 92.8635 0.0000 20825.9290 -198993.3382 180.2917 -219819.2672 -198925.5366 181.0288 -87.2366 -51.9319 534361.8346 25.5808 26.1286 PRESSURE: 75760 -138.742 -252.433 95.0948 -335.529 -49.6056 86.8763 47.4541 29.6665 -102.12 GPRESSURE: 75760 -74.4119 -184.032 73.5945 -389.435 -9.06668 28.2363 66.8772 -26.7468 -90.1046 PRESSAVG: 75760 -32.325 -13.3672 -7.04812 -73.527 -56.9498 -88.892 -82.5149 -123.771 2.91565 GPRESSAVG: 75760 -27.8164 -15.7668 -10.7602 -68.1115 -58.8001 -87.3775 -71.9861 -129.14 0.234257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75760 CPU: 198.596, 0.00257346/step Wall: 198.596, 0.00257346/step, 0.000314534 hours remaining, 202.523438 MB of memory in use. ENERGY: 75760 458.4068 1320.1999 1817.1057 65.9598 -250442.9291 26895.3304 90.5694 0.0000 20824.0031 -198971.3538 180.2750 -219795.3570 -198914.6134 180.3254 -96.8226 -57.8611 534202.3848 -28.7864 -28.7941 PRESSURE: 75800 -66.4453 -135.177 77.9875 -186.036 -159.804 5.86519 78.7486 -91.7359 -4.48503 GPRESSURE: 75800 -60.8351 -116.621 96.0377 -230.035 -122.432 8.92536 79.2187 -47.2401 57.3375 PRESSAVG: 75800 66.3577 -158.318 37.4206 -226.011 38.0011 111.057 32.6011 28.727 -55.0144 GPRESSAVG: 75800 64.7645 -159.15 37.3928 -234.108 39.7962 103.161 30.1103 34.3776 -53.5928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75800 CPU: 198.699, 0.00256748/step Wall: 198.699, 0.00256748/step, 0.000285276 hours remaining, 202.523438 MB of memory in use. ENERGY: 75800 441.0872 1343.3313 1809.9986 66.7189 -250389.9231 26792.5203 90.4840 0.0000 20905.1979 -198940.5849 180.9779 -219845.7829 -198879.5254 180.7161 -76.9114 -41.9764 534432.8369 16.4481 16.9893 PRESSURE: 75840 221.027 -242.858 -57.4739 -227.286 -168.459 66.6908 -9.38072 2.33995 2.47574 GPRESSURE: 75840 234.281 -132.155 -34.8791 -205.553 -109.15 75.367 -8.47081 -70.0542 48.2374 PRESSAVG: 75840 45.4602 -115.423 -12.8521 -135.101 -18.4843 -0.73781 9.61112 -89.7873 -93.653 GPRESSAVG: 75840 45.882 -112.403 -8.11798 -133.408 -19.4355 2.08 2.94875 -89.1625 -93.3588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75840 CPU: 198.802, 0.00256792/step Wall: 198.802, 0.00256792/step, 0.000256792 hours remaining, 202.527344 MB of memory in use. ENERGY: 75840 427.9064 1330.1307 1786.5916 73.1042 -250657.1365 27069.4014 94.7304 0.0000 20935.8163 -198939.4556 181.2430 -219875.2719 -198874.8398 181.0423 18.3479 57.7896 534018.2426 -22.2257 -22.3041 PRESSURE: 75880 -1.32736 -85.5583 64.4317 -71.9479 -94.4957 -180.564 104.35 -181.252 -85.0389 GPRESSURE: 75880 36.3404 -65.4382 59.0599 -53.839 -44.0197 -130.822 138.629 -186.337 -66.0081 PRESSAVG: 75880 66.4737 -157.956 -36.9834 -139.093 -98.8961 101.206 21.0976 75.2029 47.3765 GPRESSAVG: 75880 64.728 -163.258 -43.8455 -129.91 -98.8373 100.867 23.5632 70.0725 48.1364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75880 CPU: 198.904, 0.00256771/step Wall: 198.904, 0.00256771/step, 0.000228241 hours remaining, 202.527344 MB of memory in use. ENERGY: 75880 452.0795 1335.2558 1799.9991 75.0253 -250587.2711 26935.2753 91.3275 0.0000 20971.7742 -198926.5343 181.5543 -219898.3085 -198865.5240 181.0116 -60.2873 -24.5624 534521.9847 4.9847 4.6757 PRESSURE: 75920 -65.1622 -91.5855 -80.7868 -57.5304 -188.51 57.6317 -110.438 98.0074 -30.1857 GPRESSURE: 75920 -22.3956 -102.786 -63.1038 -32.7931 -178.728 72.7531 -120.989 100.317 23.851 PRESSAVG: 75920 -40.6343 -43.7434 -24.5927 -13.0407 -1.21607 -54.7112 -21.3699 -24.2572 90.5354 GPRESSAVG: 75920 -34.1736 -45.2025 -12.9632 -20.0499 -8.72323 -49.7073 -20.9423 -22.5765 91.3952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75920 CPU: 199.008, 0.00258001/step Wall: 199.008, 0.00258001/step, 0.000200668 hours remaining, 202.527344 MB of memory in use. ENERGY: 75920 444.2900 1301.3927 1803.9573 67.7936 -250404.1303 26890.4737 89.6454 0.0000 20896.5055 -198910.0720 180.9027 -219806.5775 -198844.3392 181.1455 -94.6194 -59.0909 534854.1551 16.2283 16.1661 PRESSURE: 75960 121.784 -113.436 103.71 -63.213 370.846 -178.774 15.6109 -152.976 119.214 GPRESSURE: 75960 121.819 -120.46 38.4946 -112.152 421.187 -149.262 41.5277 -166.763 177.954 PRESSAVG: 75960 13.3616 -156.56 37.6963 -123.861 0.171331 -35.6314 -16.6005 -7.43612 -76.0939 GPRESSAVG: 75960 5.93116 -154.632 33.8536 -121.381 7.24603 -37.9233 -13.1676 -1.87136 -77.3866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75960 CPU: 199.11, 0.00256272/step Wall: 199.11, 0.00256272/step, 0.000170848 hours remaining, 202.527344 MB of memory in use. ENERGY: 75960 438.6696 1326.9314 1804.8853 63.7107 -250834.1522 27294.5014 93.7929 0.0000 20903.5616 -198908.0993 180.9637 -219811.6609 -198842.8620 180.9610 203.9482 240.3200 533936.2722 -20.8536 -21.4031 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76000 -230.531 -35.0714 69.1369 18.3554 -194.844 147.171 -27.5124 182.718 -269.388 GPRESSURE: 76000 -192.87 21.7887 6.05858 6.32316 -146.797 94.6126 5.88083 175.957 -246.862 PRESSAVG: 76000 -65.8208 -132.213 50.0134 -75.8764 73.3294 -51.866 -59.901 -22.3717 7.96713 GPRESSAVG: 76000 -63.0581 -127.62 39.0727 -83.9326 77.3377 -49.211 -53.6907 -23.1624 1.12242 TIMING: 76000 CPU: 199.233, 0.00306121/step Wall: 199.233, 0.00306121/step, 0.000170067 hours remaining, 202.562500 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: 76000 433.4668 1335.9344 1806.9138 70.7910 -250031.5469 26562.9688 101.2772 0.0000 20839.7026 -198880.4923 180.4109 -219720.1949 -198816.5270 180.6295 -231.5876 -195.5097 534929.5007 5.1586 5.1340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 PRESSURE: 76040 187.356 -176.187 -66.4552 -143.505 -1.63616 -36.7621 -55.2057 -2.81053 -50.4468 GPRESSURE: 76040 222.201 -169.048 30.4766 -151.194 10.0999 -19.5057 -106.423 52.8279 12.8414 PRESSAVG: 76040 25.7289 -81.3787 79.2578 -30.6972 10.835 50.2904 41.3148 83.2189 11.3144 GPRESSAVG: 76040 24.888 -90.1113 89.6297 -24.3076 7.53988 52.9631 33.1327 77.0592 16.9643 TIMING: 76040 CPU: 199.338, 0.00263772/step Wall: 199.338, 0.00263772/step, 0.000117232 hours remaining, 202.562500 MB of memory in use. ENERGY: 76040 421.1744 1355.1008 1806.9692 73.0457 -250570.1134 26976.3939 89.7640 0.0000 20962.5833 -198885.0821 181.4747 -219847.6654 -198820.4359 181.1555 45.0909 81.7141 534264.9619 15.9594 16.4641 PRESSURE: 76080 1.83757 -133.679 66.2241 -79.3344 151.653 -171.553 113.085 -130.934 -80.6244 GPRESSURE: 76080 32.3237 -136.738 155.793 -40.1491 173.759 -125.186 78.5218 -118.068 -22.6452 PRESSAVG: 76080 47.1776 -98.1094 8.26289 -53.8957 63.0804 -67.9576 44.0244 -32.1745 -53.2098 GPRESSAVG: 76080 46.9464 -89.1748 3.9841 -59.9219 61.9803 -73.0503 40.647 -30.9381 -53.8326 TIMING: 76080 CPU: 199.441, 0.00258041/step Wall: 199.441, 0.0025804/step, 8.60134e-05 hours remaining, 202.558594 MB of memory in use. ENERGY: 76080 416.1053 1349.9629 1816.9591 70.6940 -250609.9369 27028.4946 86.3277 0.0000 20961.1253 -198880.2680 181.4621 -219841.3933 -198818.2351 181.3105 24.2889 61.1459 534732.3973 19.0160 18.3647 PRESSURE: 76120 -243.642 -94.931 -12.7046 -97.0773 42.9545 -109.357 27.4037 -82.2288 -194.15 GPRESSURE: 76120 -151.218 -116.911 -2.90212 -130.849 78.3758 -113.026 -16.2554 -51.4118 -211.104 PRESSAVG: 76120 -3.47665 -116.934 35.3001 -87.6053 12.3483 -66.0081 80.7876 -30.895 -94.4019 GPRESSAVG: 76120 -3.64274 -118.897 38.2687 -77.703 10.3034 -70.6592 81.6973 -33.7628 -92.7146 TIMING: 76120 CPU: 199.545, 0.0025853/step Wall: 199.545, 0.0025853/step, 5.74511e-05 hours remaining, 202.558594 MB of memory in use. ENERGY: 76120 430.5450 1318.2373 1828.9867 63.1739 -250476.8968 26897.4886 90.1848 0.0000 20970.2116 -198878.0689 181.5407 -219848.2805 -198815.2989 181.1136 -131.6124 -94.6488 534524.2965 -28.5101 -28.6847 PRESSURE: 76160 -149.889 -104.947 61.0904 -188.312 -158.828 24.1856 99.0227 -17.0827 -123.093 GPRESSURE: 76160 -121.558 -142.184 94.316 -113.134 -134.026 57.7945 83.7776 11.7287 -65.4109 PRESSAVG: 76160 1.69917 -104.162 24.7918 -147.553 53.7136 -70.7099 53.4186 -79.2659 -65.5613 GPRESSAVG: 76160 -0.999131 -107.792 29.8461 -146.18 57.2766 -57.27 56.488 -80.6921 -65.6138 TIMING: 76160 CPU: 199.647, 0.00256316/step Wall: 199.647, 0.00256316/step, 2.84796e-05 hours remaining, 202.558594 MB of memory in use. ENERGY: 76160 429.9150 1362.8751 1802.5235 65.0197 -250592.3235 26981.7836 99.3032 0.0000 21029.0113 -198821.8921 182.0498 -219850.9034 -198756.6830 181.8047 -143.9365 -106.9984 534056.6091 -3.3828 -3.1121 LDB: ============= START OF LOAD BALANCING ============== 203.242 LDB: ============== END OF LOAD BALANCING =============== 203.242 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.244 PRESSURE: 76200 -360.318 -144.936 -83.0838 -226.989 32.5007 -111.845 -29.3844 -228.353 -35.9229 GPRESSURE: 76200 -345.631 -135.671 -87.8838 -240.457 86.2393 -68.4833 -33.0852 -252.405 -3.04683 PRESSAVG: 76200 -57.8717 -26.8229 -39.3852 -120.494 48.3918 -10.8256 4.54609 -95.8979 -11.0219 GPRESSAVG: 76200 -54.174 -29.1651 -30.9716 -124.889 45.9305 -11.2909 -7.06777 -93.0877 -12.2684 TIMING: 76200 CPU: 199.752, 0.00261913/step Wall: 199.752, 0.00261913/step, 0 hours remaining, 202.269531 MB of memory in use. ENERGY: 76200 448.7322 1341.9865 1798.9095 68.1205 -250523.3767 26845.0594 94.5304 0.0000 21138.2599 -198787.7783 182.9955 -219926.0382 -198723.7379 181.7766 -121.2468 -87.4795 534109.2008 -6.8340 -6.8373 TCL: Setting parameter langevintemp to 186 TCL: Setting parameter langevinpistontemp to 186 TCL: Running for 600 steps PRESSURE: 76200 -360.765 -144.071 -83.8866 -226.124 33.2528 -111.705 -30.1877 -228.213 -37.3404 GPRESSURE: 76200 -346.445 -135.66 -87.666 -240.447 86.244 -68.7508 -32.8679 -252.672 -2.66079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 76200 448.7322 1341.9865 1798.9095 68.1205 -250523.3759 26845.0594 94.5304 0.0000 21137.6325 -198788.4049 182.9901 -219926.0375 -198723.3937 182.9901 -121.6176 -87.6205 534109.2008 -121.6176 -87.6205 PRESSURE: 76240 -39.8299 -75.2302 109.407 -81.7085 53.9107 156.869 179.824 49.4268 -139.481 GPRESSURE: 76240 33.9784 -15.437 134.895 -114.285 79.7762 151.233 185.801 55.0144 -135.536 PRESSAVG: 76240 -134.674 -76.6788 -53.6957 -117.808 83.5331 79.176 8.94857 -36.7379 -5.3133 GPRESSAVG: 76240 -132.8 -58.7894 -62.9432 -125.124 81.8713 80.8919 14.7826 -41.9669 -5.02435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76240 CPU: 199.861, 0.00257691/step Wall: 199.861, 0.00257691/step, 0.000400853 hours remaining, 202.269531 MB of memory in use. ENERGY: 76240 443.0572 1352.6164 1805.9679 70.7224 -250408.1685 26876.8567 91.5482 0.0000 21050.3839 -198717.0159 182.2348 -219767.3998 -198653.2713 181.7869 -41.8000 -7.2605 533863.3397 -18.8182 -18.6511 LDB: ============= START OF LOAD BALANCING ============== 203.505 LDB: Largest compute 5788 load 0.018547 is 15.4% of average load 0.120731 LDB: Average compute 0.001367 is 1.1% of average load 0.120731 LDB: TIME 203.509 LOAD: AVG 0.120731 MAX 0.170134 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 202.27 MB LDB: TIME 203.509 LOAD: AVG 0.120731 MAX 0.170134 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.27 MB LDB: TIME 203.509 LOAD: AVG 0.120731 MAX 0.170134 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 202.27 MB LDB: ============== END OF LOAD BALANCING =============== 203.511 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.515 PRESSURE: 76280 66.6245 -58.8704 79.0939 -44.9073 -39.8475 -68.4565 132.833 -81.0809 124.445 GPRESSURE: 76280 69.0308 -2.24839 64.5609 -86.8932 30.4575 -113.72 171.796 2.30845 170.762 PRESSAVG: 76280 -56.0196 -119.275 30.9226 -112.806 82.3969 57.0269 94.8884 -4.68658 41.7111 GPRESSAVG: 76280 -58.8105 -128.535 31.3697 -112.388 87.485 44.9929 98.0878 6.87263 40.1297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76280 CPU: 199.975, 0.00285583/step Wall: 199.975, 0.00285583/step, 0.000412509 hours remaining, 203.429688 MB of memory in use. ENERGY: 76280 414.8588 1365.3597 1797.0854 70.1145 -250460.4870 27009.6803 83.9631 0.0000 21041.2813 -198678.1438 182.1560 -219719.4251 -198613.3021 181.9313 50.4072 90.0835 534087.9106 22.6961 22.9347 PRESSURE: 76320 -262.022 -40.0286 56.9462 -35.9425 -33.1361 -46.9064 142.476 29.0207 136.738 GPRESSURE: 76320 -207.202 -13.0847 9.01919 -79.2654 5.01107 -44.4185 172.843 -1.05348 160.895 PRESSAVG: 76320 -28.8896 -81.9644 71.1028 -75.2331 -67.2369 -100.408 136.458 -57.2357 85.6153 GPRESSAVG: 76320 -25.7522 -84.4563 72.867 -69.1465 -68.2557 -94.0201 132.346 -59.7917 85.3021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76320 CPU: 200.078, 0.00257069/step Wall: 200.078, 0.00257069/step, 0.000342759 hours remaining, 203.796875 MB of memory in use. ENERGY: 76320 458.1445 1348.5490 1830.9981 70.3962 -250226.6936 26859.4861 87.9250 0.0000 20954.5376 -198616.6572 181.4050 -219571.1948 -198555.2146 182.2043 -52.8067 -13.7653 534574.3082 -3.5037 -2.9020 PRESSURE: 76360 207.071 -180.416 166.82 -192.245 229.901 18.1525 198.629 114.756 125.393 GPRESSURE: 76360 238.07 -252.571 99.3392 -117.298 224.639 4.6901 222.351 106.629 199.562 PRESSAVG: 76360 -58.3416 -79.5225 7.19275 -81.2974 -8.45262 -38.3521 82.179 51.4247 7.07513 GPRESSAVG: 76360 -55.9132 -83.2082 6.74618 -82.3042 -8.71588 -41.6578 83.6492 55.6376 4.809 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76360 CPU: 200.181, 0.00256795/step Wall: 200.181, 0.00256795/step, 0.000313861 hours remaining, 203.796875 MB of memory in use. ENERGY: 76360 438.9658 1307.5411 1813.1666 75.0872 -250399.6222 27103.0517 90.8277 0.0000 20999.2138 -198571.7683 181.7918 -219570.9822 -198504.9558 182.1506 187.4551 220.7572 533854.4579 -19.9064 -19.9400 PRESSURE: 76400 -308.945 -14.0273 -152.942 -32.1391 -167.684 2.81482 -180.023 31.4738 -359.664 GPRESSURE: 76400 -270.498 -48.4337 -164.826 -57.906 -139.53 124.326 -229.471 -114.342 -328.598 PRESSAVG: 76400 -29.1337 -31.5752 12.1298 -54.3085 30.8558 -4.8494 -4.54657 63.0523 -19.5509 GPRESSAVG: 76400 -29.1812 -32.1612 14.3461 -48.2041 25.8846 -6.50195 -10.9821 61.5765 -15.6674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76400 CPU: 200.284, 0.00257951/step Wall: 200.284, 0.00257952/step, 0.000286613 hours remaining, 203.812500 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: 76400 446.5766 1351.2256 1788.3754 64.7200 -249882.8083 26473.4674 99.4820 0.0000 21065.4532 -198593.5081 182.3652 -219658.9613 -198528.1129 181.8770 -278.7642 -246.2085 534420.0323 -5.9429 -6.3213 PRESSURE: 76440 -123.915 -43.1621 -7.08467 -81.5816 10.8906 -42.2234 -33.6317 -38.308 -122.433 GPRESSURE: 76440 -136.048 21.3271 -26.9939 -117.028 46.558 8.19852 -38.3152 -62.5178 -51.4742 PRESSAVG: 76440 47.1437 -85.2712 -78.4479 -108.016 118.247 -7.54191 -101.066 2.84251 -6.99936 GPRESSAVG: 76440 47.8318 -82.5472 -82.1906 -114.495 119.914 0.406174 -95.4688 -3.97006 -10.171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76440 CPU: 200.387, 0.00258236/step Wall: 200.387, 0.00258236/step, 0.000258236 hours remaining, 203.812500 MB of memory in use. ENERGY: 76440 454.9380 1346.5560 1818.6265 72.4587 -250290.3233 26871.7962 96.4070 0.0000 21029.8275 -198599.7132 182.0568 -219629.5408 -198536.9315 182.1689 -78.4859 -46.9882 533869.3691 52.7971 52.5250 PRESSURE: 76480 -131.334 -45.9561 -31.4788 -57.5649 253.91 -28.1772 -102.559 -33.9273 52.5315 GPRESSURE: 76480 -46.8895 -19.8919 -44.0222 -66.1459 273.315 -23.9736 -132.644 -42.3129 54.0612 PRESSAVG: 76480 -8.85732 -82.5154 30.4228 -112.526 113.162 29.3434 -19.8983 30.8293 9.53378 GPRESSAVG: 76480 -14.5831 -83.7109 26.0501 -112.321 114.318 31.8533 -14.5579 29.0183 14.9282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76480 CPU: 200.49, 0.00257418/step Wall: 200.49, 0.00257418/step, 0.000228816 hours remaining, 203.812500 MB of memory in use. ENERGY: 76480 447.8978 1349.3932 1801.9543 71.1501 -250512.7199 27083.9172 99.3152 0.0000 21086.8758 -198572.2162 182.5507 -219659.0920 -198509.9310 182.7348 58.3692 93.4956 533603.5343 37.9460 38.2212 PRESSURE: 76520 -22.0378 -106.047 23.6629 -74.6267 42.7709 -116.152 -35.1924 -137.751 -21.1565 GPRESSURE: 76520 20.5668 -133.164 -49.002 -106.755 58.9186 -157.157 2.38779 -109.305 20.566 PRESSAVG: 76520 -57.0057 -52.0763 -32.5967 -41.3591 85.3343 -67.9051 -99.3933 -82.7501 -52.5913 GPRESSAVG: 76520 -55.1671 -52.5044 -40.2688 -41.4288 82.5589 -72.0265 -95.2623 -79.393 -51.5501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76520 CPU: 200.593, 0.00256845/step Wall: 200.593, 0.00256845/step, 0.000199769 hours remaining, 203.812500 MB of memory in use. ENERGY: 76520 429.9652 1373.4398 1830.0293 66.1640 -250229.9477 26813.0835 94.6446 0.0000 21134.7891 -198487.8322 182.9655 -219622.6213 -198424.7969 182.9708 -0.1411 33.3505 534008.1814 -8.0876 -8.0528 PRESSURE: 76560 -63.9441 -34.3791 112.016 32.7324 65.4453 55.6231 120.76 29.1267 67.0657 GPRESSURE: 76560 -0.40315 17.9678 188.106 21.5807 106.068 -29.0526 168.342 68.2745 67.4798 PRESSAVG: 76560 -29.1548 -38.8521 39.3745 8.97003 76.81 -73.1082 1.45792 -92.9434 -0.110454 GPRESSAVG: 76560 -30.2654 -34.352 48.2503 6.26303 78.1518 -80.483 -5.74838 -85.601 0.422869 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76560 CPU: 200.695, 0.00256326/step Wall: 200.695, 0.00256326/step, 0.000170884 hours remaining, 203.812500 MB of memory in use. ENERGY: 76560 441.3320 1319.9288 1798.9396 67.3546 -250396.5371 27016.8368 96.1937 0.0000 21168.6526 -198487.2990 183.2587 -219655.9516 -198422.5103 182.7744 22.8556 57.7148 534063.1978 15.8482 16.1031 PRESSURE: 76600 106.309 -26.8703 120.475 126.778 -24.9056 -19.5766 199.036 -32.5262 -175.209 GPRESSURE: 76600 180.819 -68.0992 49.9061 141.366 24.0581 10.5277 179.012 -40.675 -192.532 PRESSAVG: 76600 21.9937 -78.0896 61.3339 33.4827 47.8077 -47.9446 114.903 -64.5166 -29.9726 GPRESSAVG: 76600 24.3233 -83.4681 71.6768 39.0762 48.808 -40.6081 109.094 -73.9704 -33.6845 TIMING: 76600 CPU: 200.798, 0.00255801/step Wall: 200.798, 0.00255801/step, 0.000142112 hours remaining, 203.812500 MB of memory in use. ENERGY: 76600 445.7823 1354.8787 1806.9244 71.8937 -250325.1450 26986.6329 97.5259 0.0000 21004.4714 -198557.0358 181.8373 -219561.5071 -198493.7610 182.7551 -31.2685 4.1153 534221.5646 13.2763 13.1489 PRESSURE: 76640 -66.2874 -45.3678 74.2766 78.7016 -75.1081 -55.6737 182.252 -87.1979 47.9144 GPRESSURE: 76640 -8.50523 11.9662 122.51 72.5966 -35.7885 -71.8794 107.552 -76.0386 60.852 PRESSAVG: 76640 114.373 -37.6885 36.1377 104.685 62.0757 -90.9444 132.507 -109.146 -111.066 GPRESSAVG: 76640 113.3 -43.1385 35.8687 108.399 59.7485 -94.8941 131.007 -103.403 -106.904 TIMING: 76640 CPU: 200.9, 0.00255866/step Wall: 200.9, 0.00255866/step, 0.000113718 hours remaining, 203.812500 MB of memory in use. ENERGY: 76640 461.5117 1295.7372 1817.6436 74.2597 -250438.0525 27035.8274 88.8166 0.0000 21200.9500 -198463.3063 183.5383 -219664.2563 -198399.0673 182.8179 -31.1604 5.5194 534333.9667 21.7944 22.0481 PRESSURE: 76680 -19.8621 -65.3276 53.7724 -40.3156 135.451 -102.968 146.017 -115.591 -71.159 GPRESSURE: 76680 25.7593 -82.5504 -34.477 -139.329 144.855 -89.3448 195.116 -185.012 -14.1515 PRESSAVG: 76680 -110.832 -124.479 25.7508 -50.7201 55.8017 -44.9166 134.438 -75.6817 -6.46264 GPRESSAVG: 76680 -112.478 -114.339 19.3313 -54.0136 58.0229 -45.0169 139.132 -79.8864 -7.97376 TIMING: 76680 CPU: 201.002, 0.00256366/step Wall: 201.002, 0.00256366/step, 8.54554e-05 hours remaining, 203.855469 MB of memory in use. ENERGY: 76680 428.3741 1338.2775 1785.8411 77.8348 -250302.9167 26965.3042 93.0549 0.0000 21185.6612 -198428.5688 183.4059 -219614.2300 -198361.2095 182.7411 14.8100 52.1543 534423.7871 -20.4978 -20.8094 PRESSURE: 76720 -134.539 47.216 13.3878 32.8921 -55.9727 61.4931 50.4602 105.819 -71.8186 GPRESSURE: 76720 -110.424 36.2607 -63.7515 65.9771 -17.4462 156.115 83.0233 46.2438 -20.068 PRESSAVG: 76720 9.92003 24.0844 -10.4822 27.7024 39.2844 -6.65038 56.735 4.73916 30.3007 GPRESSAVG: 76720 8.5413 20.9527 -17.874 31.4061 39.0478 -6.61542 62.4774 6.50501 31.4235 TIMING: 76720 CPU: 201.105, 0.00257388/step Wall: 201.105, 0.00257389/step, 5.71974e-05 hours remaining, 203.855469 MB of memory in use. ENERGY: 76720 435.3834 1379.7652 1798.3464 81.2469 -250106.7335 26789.1915 92.2342 0.0000 21184.8059 -198345.7601 183.3985 -219530.5660 -198281.7619 183.3863 -87.4434 -49.3126 534380.7058 26.5017 26.3375 PRESSURE: 76760 4.9871 -4.16793 -53.9336 -4.5744 74.7324 -49.8615 -62.0535 0.329843 100.119 GPRESSURE: 76760 20.4489 52.8438 -46.6019 0.378077 123.887 -42.2163 -18.5912 -2.0906 142.459 PRESSAVG: 76760 30.819 -34.9683 -53.6372 -47.5311 -35.4503 -71.8013 -40.9276 -17.5629 61.4271 GPRESSAVG: 76760 31.8627 -31.4004 -53.8172 -54.1417 -34.6568 -72.7086 -41.8643 -23.5741 59.3358 TIMING: 76760 CPU: 201.208, 0.00256117/step Wall: 201.208, 0.00256117/step, 2.84574e-05 hours remaining, 203.855469 MB of memory in use. ENERGY: 76760 452.0814 1364.4118 1801.0001 78.8367 -250211.4879 26976.1394 91.5207 0.0000 21106.8870 -198340.6108 182.7239 -219447.4978 -198277.5624 182.9118 59.9462 95.5985 533850.7787 18.9319 18.8472 PRESSURE: 76800 -78.1658 -15.4478 -184.253 -43.5858 -365.466 -80.263 -234.064 -63.9396 -218.003 GPRESSURE: 76800 -22.5232 -35.3499 -155.311 -48.3021 -356.936 -77.9108 -224.639 -72.1983 -174.113 PRESSAVG: 76800 67.3959 32.529 -19.2358 26.5926 -46.3723 -38.1661 -61.1726 -3.05 -0.920604 GPRESSAVG: 76800 64.2204 29.9981 -17.5859 30.5417 -45.2699 -43.4123 -55.7733 7.13869 1.00477 TIMING: 76800 CPU: 201.31, 0.0025457/step Wall: 201.31, 0.0025457/step, 0 hours remaining, 203.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76800 440.5888 1347.7252 1802.7531 75.9466 -249850.9838 26620.3519 87.1467 0.0000 21118.7764 -198357.6949 182.8269 -219476.4714 -198292.4728 183.0741 -220.5450 -184.5241 535035.2368 6.7010 6.6518 TCL: Setting parameter langevintemp to 187 TCL: Setting parameter langevinpistontemp to 187 TCL: Running for 600 steps PRESSURE: 76800 -77.8362 -15.3174 -186.331 -43.4556 -365.131 -82.0942 -236.142 -65.771 -217.287 GPRESSURE: 76800 -23.2443 -35.5586 -156.181 -48.511 -356.752 -78.112 -225.509 -72.3997 -173.825 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 440.5888 1347.7252 1802.7531 75.9466 -249850.9840 26620.3520 87.1467 0.0000 21118.1451 -198358.3264 182.8214 -219476.4715 -198293.3072 182.8214 -220.0847 -184.6071 535035.2368 -220.0847 -184.6071 PRESSURE: 76840 -64.726 67.2875 37.1411 3.018 -9.72112 68.6121 41.2063 88.9094 -67.0522 GPRESSURE: 76840 -4.18253 65.1147 56.6205 -92.0095 42.6321 36.0185 55.2644 69.8326 -80.1324 PRESSAVG: 76840 -15.0489 9.76522 63.1413 -43.9285 -62.115 28.6236 38.7532 49.9536 85.3211 GPRESSAVG: 76840 -10.4953 16.9808 76.0725 -47.9125 -65.8012 30.5615 33.0547 42.8317 83.2825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76840 CPU: 201.418, 0.00257326/step Wall: 201.418, 0.00257326/step, 0.000400285 hours remaining, 203.843750 MB of memory in use. ENERGY: 76840 445.9152 1343.0718 1796.6579 74.5461 -250136.9146 26935.3008 89.7848 0.0000 21125.0588 -198326.5792 182.8813 -219451.6380 -198259.8450 183.0365 -47.1665 -13.8943 535053.8394 2.7191 2.3287 PRESSURE: 76880 65.6688 -56.3706 69.581 -37.1729 113.162 -30.3194 50.9455 0.156532 40.2445 GPRESSURE: 76880 128.69 -54.5166 20.0102 -46.8208 123.98 5.67663 -23.7566 -42.4686 75.2546 PRESSAVG: 76880 52.8327 -75.2581 56.2274 -96.347 71.8975 -28.1793 51.2083 -7.1274 -49.8354 GPRESSAVG: 76880 54.2632 -91.0395 46.4814 -87.3843 71.5737 -17.9986 51.3946 -12.396 -51.2075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76880 CPU: 201.52, 0.00254709/step Wall: 201.52, 0.00254709/step, 0.000367914 hours remaining, 203.843750 MB of memory in use. ENERGY: 76880 411.8279 1352.1156 1786.0350 64.2516 -250051.2049 26944.1392 83.7988 0.0000 21140.6633 -198268.3734 183.0163 -219409.0367 -198202.3015 183.0578 73.0251 109.3082 534552.0909 24.9649 24.8765 PRESSURE: 76920 -4.43921 -216.772 -102.464 -225.23 -21.9606 -81.5865 -87.69 -61.1506 11.3069 GPRESSURE: 76920 48.5939 -262.686 -11.3728 -265.917 11.2549 -150.417 -130.175 -139.61 36.2663 PRESSAVG: 76920 -54.3915 -87.4973 -78.2287 -81.5808 45.1463 9.11345 -90.4519 39.3919 -33.1228 GPRESSAVG: 76920 -58.4412 -76.5017 -73.1359 -91.8372 49.6328 -4.07927 -97.4372 47.1941 -33.6714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76920 CPU: 201.623, 0.00255981/step Wall: 201.623, 0.00255982/step, 0.000341309 hours remaining, 203.843750 MB of memory in use. ENERGY: 76920 443.1710 1361.7783 1795.7292 73.2304 -250041.2927 26887.6296 88.5641 0.0000 21164.5790 -198226.6109 183.2234 -219391.1900 -198163.9601 183.0764 -5.0310 32.0384 534443.2642 -14.1227 -14.1599 PRESSURE: 76960 -0.372396 -148.562 24.5072 -154.971 110.28 63.4417 69.0994 82.4178 -133.945 GPRESSURE: 76960 42.9051 -131.177 -16.0743 -129.924 156.577 78.8425 152.013 106.38 -109.559 PRESSAVG: 76960 70.9276 -230.196 45.1983 -237.815 -33.4364 56.0463 67.46 78.4314 33.7782 GPRESSAVG: 76960 76.6941 -231.568 44.206 -232.959 -37.8018 66.097 73.4115 76.8367 32.8852 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76960 CPU: 201.726, 0.00257206/step Wall: 201.726, 0.00257206/step, 0.000314363 hours remaining, 203.843750 MB of memory in use. ENERGY: 76960 443.2847 1358.2494 1812.5192 77.2654 -250073.1576 26867.9646 89.0590 0.0000 21275.4652 -198149.3501 184.1833 -219424.8153 -198086.6427 183.9267 -8.0125 29.9745 534124.5766 23.7564 23.9258 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES PRESSURE: 77000 -93.826 -39.1329 -89.9757 -32.8756 -162.514 60.0923 -70.5036 79.0736 -47.7783 GPRESSURE: 77000 -64.4695 -83.4313 -167.944 9.02693 -97.6134 33.6674 -44.6612 69.3561 -28.1718 PRESSAVG: 77000 -38.7762 -31.7615 10.026 -39.14 59.7966 21.2325 44.9925 39.5597 -47.7688 GPRESSAVG: 77000 -41.375 -27.4691 5.03784 -46.5823 62.2932 17.5693 49.5457 39.2725 -47.8956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77000 CPU: 201.854, 0.00322307/step Wall: 201.854, 0.00322307/step, 0.000358119 hours remaining, 203.968750 MB of memory in use. ENERGY: 77000 456.0789 1354.0419 1805.0053 72.8922 -249878.5641 26728.6856 92.5905 0.0000 21255.3522 -198113.9176 184.0092 -219369.2697 -198046.2393 183.6036 -101.3728 -63.4182 535224.5871 -8.9161 -8.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77040 -172.646 -65.6069 -23.4703 6.62814 64.7399 -54.7712 22.6013 -0.716503 224.936 GPRESSURE: 77040 -161.98 -89.9449 -64.1722 103.063 94.6991 -71.3938 52.7211 83.1954 287.551 PRESSAVG: 77040 74.6656 -84.9142 -81.3955 -37.0803 -76.2327 6.92201 -58.1004 39.3761 120.332 GPRESSAVG: 77040 69.0429 -89.7401 -90.3357 -27.1608 -75.0802 9.54186 -56.8199 41.4271 124.378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77040 CPU: 201.964, 0.00273775/step Wall: 201.964, 0.00273775/step, 0.000273775 hours remaining, 203.968750 MB of memory in use. ENERGY: 77040 437.8253 1377.5931 1806.6243 72.7325 -250373.6372 27104.9915 105.2825 0.0000 21341.8969 -198126.6911 184.7584 -219468.5880 -198063.3578 183.7413 39.0099 73.4233 535068.0790 39.5882 39.4469 PRESSURE: 77080 38.1662 -121.279 -8.74731 -106.927 -356.129 1.24057 7.02172 80.4032 61.2721 GPRESSURE: 77080 7.64292 -92.0757 59.3185 -56.9808 -289.476 22.8596 -25.3934 62.9148 143.58 PRESSAVG: 77080 -36.1648 -58.4104 -44.1866 -13.5427 -132.402 -33.3516 -9.56259 35.3996 47.2004 GPRESSAVG: 77080 -31.9994 -58.4762 -32.6055 -11.7657 -133.148 -42.9953 -14.9153 48.6707 42.4139 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77080 CPU: 202.068, 0.00258896/step Wall: 202.068, 0.00258895/step, 0.000230129 hours remaining, 203.968750 MB of memory in use. ENERGY: 77080 457.3608 1373.9217 1798.6003 69.3436 -250035.2618 26877.2274 96.8010 0.0000 21181.1238 -198180.8834 183.3666 -219362.0072 -198112.2974 183.4942 -85.5636 -46.0841 534812.3165 -40.4553 -40.9113 PRESSURE: 77120 -47.127 -154.759 -11.9111 -168.303 -56.4382 58.7899 -74.1644 121.748 -120.346 GPRESSURE: 77120 -24.9192 -129.608 28.3369 -194.916 5.89381 80.2929 -66.1192 113.992 -88.1544 PRESSAVG: 77120 91.4147 -70.5794 48.1685 -66.862 -93.5485 8.75068 28.9288 85.8999 -7.78584 GPRESSAVG: 77120 88.1469 -74.03 49.7748 -72.0402 -92.7396 16.3261 27.5917 71.024 -5.9364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77120 CPU: 202.17, 0.00257227/step Wall: 202.17, 0.00257227/step, 0.000200065 hours remaining, 203.968750 MB of memory in use. ENERGY: 77120 453.8929 1339.3920 1802.2443 66.0460 -250141.8828 26973.1736 88.2668 0.0000 21273.6901 -198145.1771 184.1680 -219418.8672 -198080.3065 183.2916 -74.6370 -35.7266 534388.7590 -3.3066 -3.5097 PRESSURE: 77160 40.4307 111.994 139.197 91.1593 153.321 -161.374 67.1643 -150.318 290.15 GPRESSURE: 77160 97.8536 141.664 120.802 48.8281 206.727 -111.425 66.2108 -192.571 292.704 PRESSAVG: 77160 64.3148 -3.6204 2.78185 -17.4358 -61.8771 -27.0655 -72.8755 9.5131 39.0107 GPRESSAVG: 77160 66.4026 -0.620222 1.52882 -18.7503 -64.7805 -29.4571 -72.6943 10.1855 40.8575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77160 CPU: 202.273, 0.0025744/step Wall: 202.273, 0.0025744/step, 0.000171627 hours remaining, 203.980469 MB of memory in use. ENERGY: 77160 459.3081 1352.0274 1793.6948 64.1337 -250355.6156 27153.7126 90.8123 0.0000 21261.8922 -198180.0344 184.0658 -219441.9266 -198111.0120 184.0881 161.3004 199.0949 533860.4911 13.8161 14.1599 PRESSURE: 77200 -358.867 46.0382 -97.2238 -17.1307 -144.544 98.5252 -189.742 51.6807 -456.495 GPRESSURE: 77200 -276.838 35.5197 -166.648 -59.9301 -117.93 82.9336 -195.184 73.1936 -446.01 PRESSAVG: 77200 -39.1805 36.2327 47.1095 -6.16809 38.6204 11.2242 -38.1906 -8.46956 -32.1826 GPRESSAVG: 77200 -36.0863 29.7058 40.6787 -3.38778 37.4233 8.85105 -32.5286 -5.7834 -34.1702 TIMING: 77200 CPU: 202.376, 0.00256018/step Wall: 202.376, 0.00256018/step, 0.000142232 hours remaining, 203.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77200 457.1149 1371.8416 1796.5101 77.0787 -249613.2891 26434.4186 92.0632 0.0000 21221.0906 -198163.1714 183.7126 -219384.2619 -198096.8377 184.0933 -319.9686 -280.2594 535582.5626 -10.9142 -10.9444 PRESSURE: 77240 56.8509 2.31394 40.2123 -56.5047 154.916 -26.5456 9.35575 -58.4425 222.771 GPRESSURE: 77240 73.6416 17.819 126.043 -47.3226 213.244 -55.5858 -57.5732 -60.2241 244.096 PRESSAVG: 77240 -68.2687 112.515 8.59048 50.0878 -100.754 -46.5996 -59.17 -84.9146 68.3204 GPRESSAVG: 77240 -71.0366 114.862 10.6118 40.9547 -98.4412 -41.7631 -58.4528 -91.285 68.9029 TIMING: 77240 CPU: 202.478, 0.00256653/step Wall: 202.478, 0.00256653/step, 0.000114068 hours remaining, 203.980469 MB of memory in use. ENERGY: 77240 434.5555 1354.7294 1807.5657 73.0560 -250146.1340 27109.2680 91.9142 0.0000 21144.2705 -198130.7746 183.0476 -219275.0450 -198066.9875 183.4511 144.8459 176.9938 534129.2511 -33.5675 -33.5250 PRESSURE: 77280 -199.223 -66.8729 -108.861 -91.7296 10.3944 149.806 -86.8148 113.797 -221.351 GPRESSURE: 77280 -144.585 -32.2952 -63.8826 -93.2075 36.8515 238.042 -58.0093 75.9474 -186.892 PRESSAVG: 77280 -15.4863 10.8407 -31.4267 -48.6743 6.66676 -18.5957 -26.5732 -50.7137 52.2038 GPRESSAVG: 77280 -16.493 13.692 -27.6601 -41.8127 8.31657 -13.6634 -26.7901 -56.7094 51.3904 TIMING: 77280 CPU: 202.581, 0.00256334/step Wall: 202.581, 0.00256334/step, 8.54447e-05 hours remaining, 203.980469 MB of memory in use. ENERGY: 77280 426.8836 1350.6539 1811.5975 66.3491 -249591.7238 26563.1952 96.0773 0.0000 21182.3149 -198094.6522 183.3769 -219276.9672 -198032.1186 182.9439 -136.7266 -98.2086 534452.7980 14.4614 14.4047 PRESSURE: 77320 54.7362 -65.8924 168.774 -18.3375 107.543 -28.1563 234.108 -52.3086 105.468 GPRESSURE: 77320 120.693 -26.4759 186.176 -65.1933 141.148 18.5259 220.5 -45.6928 107.07 PRESSAVG: 77320 -12.6715 -78.7435 39.0424 -68.4438 -1.88114 51.4822 79.6592 18.5047 37.7178 GPRESSAVG: 77320 -13.9849 -73.8954 35.0712 -75.4971 -5.13285 48.7665 73.4888 29.0731 43.0965 TIMING: 77320 CPU: 202.683, 0.00256201/step Wall: 202.683, 0.00256201/step, 5.69336e-05 hours remaining, 203.980469 MB of memory in use. ENERGY: 77320 461.0244 1344.5557 1813.9025 74.6381 -250169.9559 27027.3584 92.8640 0.0000 21249.9489 -198105.6638 183.9624 -219355.6127 -198042.8669 184.1728 89.2490 122.9704 533246.3706 7.7217 7.9929 PRESSURE: 77360 48.3192 7.20629 -34.0163 76.1772 -197.062 -24.1762 42.3131 -13.4402 -96.2982 GPRESSURE: 77360 74.7788 40.9918 -37.155 36.7645 -181.392 -39.8429 7.51726 -19.4509 -28.8332 PRESSAVG: 77360 22.9574 -29.314 -11.9343 35.2382 -106.963 -28.7048 61.3394 -31.7651 133.696 GPRESSAVG: 77360 26.483 -40.6687 -7.6041 38.0619 -107.765 -31.8647 59.8675 -31.08 130.279 TIMING: 77360 CPU: 202.786, 0.00256484/step Wall: 202.786, 0.00256484/step, 2.84983e-05 hours remaining, 203.980469 MB of memory in use. ENERGY: 77360 431.2316 1398.5216 1798.5044 75.6510 -249636.5672 26529.5404 91.4711 0.0000 21204.7903 -198106.8567 183.5715 -219311.6470 -198044.5188 183.9181 -81.6805 -45.1487 533757.0808 16.5631 16.3322 PRESSURE: 77400 -26.8408 -18.7803 94.2979 55.7233 -121.611 -37.2394 135.582 -4.0158 -66.0952 GPRESSURE: 77400 8.87019 12.7465 16.0064 47.6694 -101.288 -22.3974 147.325 -45.73 -19.1915 PRESSAVG: 77400 57.2146 -73.7247 -10.4771 -2.93625 -126.889 -38.9075 46.0415 -14.7768 67.9041 GPRESSAVG: 77400 56.6469 -66.6877 -17.6989 -6.43363 -125.943 -38.4901 50.9312 -21.0206 67.8913 TIMING: 77400 CPU: 202.888, 0.00254909/step Wall: 202.888, 0.00254909/step, 0 hours remaining, 204.019531 MB of memory in use. ENERGY: 77400 460.4830 1344.5576 1810.1765 72.1058 -249702.5154 26649.0340 97.3638 0.0000 21171.0014 -198097.7933 183.2790 -219268.7947 -198034.0604 183.9655 -71.5157 -37.2032 533568.1617 -0.5901 -0.4684 TCL: Setting parameter langevintemp to 188 TCL: Setting parameter langevinpistontemp to 188 TCL: Running for 600 steps PRESSURE: 77400 -25.3565 -16.1655 93.0414 58.3378 -126.791 -38.3412 134.325 -5.11774 -60.5466 GPRESSURE: 77400 8.38532 12.8803 15.7899 47.8029 -101.556 -22.0026 147.109 -45.3353 -18.7429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 77400 460.4830 1344.5576 1810.1765 72.1058 -249702.5157 26649.0340 97.3638 0.0000 21170.3650 -198098.4300 183.2735 -219268.7950 -198034.9358 183.2735 -70.8979 -37.3045 533568.1617 -70.8979 -37.3045 PRESSURE: 77440 67.1785 92.531 -13.7945 150.596 -8.78808 -123.357 12.1835 -117.755 58.0848 GPRESSURE: 77440 100.232 66.8809 15.7768 192.679 -1.71977 -127.158 -12.3619 -81.0119 127.508 PRESSAVG: 77440 82.2052 29.0773 93.4372 104.426 -154.472 50.837 127.347 73.9633 2.40617 GPRESSAVG: 77440 83.8732 27.3757 100.747 119.933 -156.418 51.109 127.456 74.3028 1.20328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77440 CPU: 202.997, 0.0025745/step Wall: 202.997, 0.0025745/step, 0.000400478 hours remaining, 204.019531 MB of memory in use. ENERGY: 77440 439.3086 1356.6247 1810.0673 74.7938 -249891.3510 26869.7415 94.3529 0.0000 21161.9649 -198084.4973 183.2008 -219246.4622 -198025.2058 183.6212 38.8251 75.3399 533725.6373 -23.2869 -23.7806 PRESSURE: 77480 -224.191 -35.19 103.826 -49.5986 -27.359 22.5465 155.686 51.2914 -82.6686 GPRESSURE: 77480 -163.04 -57.861 90.3977 -78.7494 -14.6914 43.153 124.198 41.5511 -43.2765 PRESSAVG: 77480 9.79137 -6.43604 20.0875 13.7426 -16.7446 -94.8189 57.9798 -74.3821 -22.6342 GPRESSAVG: 77480 7.33865 -11.7601 24.8357 10.5619 -15.1213 -97.1626 52.9285 -71.9742 -21.2039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77480 CPU: 203.1, 0.00258038/step Wall: 203.1, 0.00258038/step, 0.000372722 hours remaining, 204.019531 MB of memory in use. ENERGY: 77480 435.7146 1366.3054 1813.0336 64.6927 -249687.9836 26636.4256 91.4675 0.0000 21208.2472 -198072.0971 183.6014 -219280.3443 -198010.6709 183.3715 -111.4063 -73.6692 533616.0667 -9.8625 -9.6622 PRESSURE: 77520 15.6193 -20.5303 169.267 -76.5787 94.4109 -178.123 222.712 -195.703 -118.513 GPRESSURE: 77520 77.324 33.4793 217.469 -168.381 94.0137 -210.924 156.959 -128.505 -71.4145 PRESSAVG: 77520 13.467 -14.7694 189.689 -64.2529 1.12682 -74.1725 240.749 -66.5944 -11.6463 GPRESSAVG: 77520 15.2354 -10.1115 182.51 -64.8308 3.24398 -72.0676 237.935 -66.3868 -14.5714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77520 CPU: 203.203, 0.00257372/step Wall: 203.203, 0.00257372/step, 0.000343163 hours remaining, 204.019531 MB of memory in use. ENERGY: 77520 450.7536 1336.3591 1818.5226 71.9652 -250009.1291 26916.3600 85.8893 0.0000 21277.1799 -198052.0993 184.1982 -219329.2792 -197988.5771 183.8123 -2.8278 33.3077 533691.7529 0.9825 1.3026 PRESSURE: 77560 81.5903 -205.401 -6.68681 -226.8 31.3171 32.1666 90.3579 -26.8044 145.057 GPRESSURE: 77560 123.012 -206.464 -28.1839 -194.791 95.3713 49.2766 101.964 -44.2026 151.483 PRESSAVG: 77560 6.70738 -17.9043 -41.1428 -61.6997 6.52136 -21.957 41.1428 -62.0557 68.4972 GPRESSAVG: 77560 6.74722 -23.5668 -41.3016 -69.3747 5.77292 -27.6167 46.6392 -61.4453 70.3893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77560 CPU: 203.306, 0.00257139/step Wall: 203.306, 0.00257139/step, 0.00031428 hours remaining, 204.019531 MB of memory in use. ENERGY: 77560 450.7691 1369.0771 1822.3468 76.9757 -250138.0190 26973.6220 86.6893 0.0000 21264.0458 -198094.4932 184.0845 -219358.5390 -198030.5822 184.1898 85.9882 123.2887 533102.1267 27.2420 27.6365 PRESSURE: 77600 -126.364 -130.021 21.15 -156.712 -42.7013 -72.7759 63.6324 -159.066 -146.53 GPRESSURE: 77600 -105.499 -129.942 63.2343 -105.88 -9.75565 -29.1201 58.0028 -126.298 -90.4698 PRESSAVG: 77600 -28.7582 -143.551 46.8263 -158.065 -97.7906 -39.3155 120.362 -111.792 120.332 GPRESSAVG: 77600 -33.5573 -136.068 54.7641 -151.159 -89.3797 -21.923 110.49 -119.012 116.93 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77600 CPU: 203.408, 0.00255569/step Wall: 203.408, 0.00255569/step, 0.000283965 hours remaining, 204.019531 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: 77600 458.2228 1335.8772 1807.7745 70.1298 -249636.3866 26566.1383 90.8717 0.0000 21227.4192 -198079.9532 183.7674 -219307.3724 -198016.2818 183.4231 -105.1983 -68.5749 533902.1607 -2.0724 -2.0022 PRESSURE: 77640 70.2924 92.0766 114.953 37.6793 -142.496 -58.5941 30.5873 -171.374 167.036 GPRESSURE: 77640 98.6255 104.722 151.453 19.9601 -107.666 -40.4609 22.1764 -219.536 214.95 PRESSAVG: 77640 -48.6372 -10.45 4.68247 -46.8272 88.6195 24.261 -22.8146 -70.5332 42.7646 GPRESSAVG: 77640 -48.811 -13.9175 -4.26412 -48.7682 84.4132 6.10978 -16.6124 -68.654 46.7696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77640 CPU: 203.511, 0.00257037/step Wall: 203.511, 0.00257037/step, 0.000257037 hours remaining, 204.019531 MB of memory in use. ENERGY: 77640 448.2429 1328.1984 1823.8629 74.8257 -249884.8757 26813.4792 85.9838 0.0000 21204.0474 -198106.2353 183.5651 -219310.2826 -198036.9193 183.1481 31.6108 68.6367 533516.7763 27.5823 27.4572 PRESSURE: 77680 -16.4943 -125.336 137.366 -215.865 15.0671 53.758 44.48 -62.3369 -85.9904 GPRESSURE: 77680 36.8608 -112.435 185.046 -205.465 36.8698 -3.13879 14.2978 12.2344 -52.0202 PRESSAVG: 77680 -19.6048 -28.1555 62.8094 -108.511 -24.4298 -4.93658 -26.6287 -128.922 10.3803 GPRESSAVG: 77680 -14.0231 -27.6139 64.7157 -109.629 -25.76 1.71717 -23.274 -127.482 5.23086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77680 CPU: 203.613, 0.00255186/step Wall: 203.613, 0.00255187/step, 0.000226832 hours remaining, 204.019531 MB of memory in use. ENERGY: 77680 454.6148 1357.6592 1808.2213 73.5039 -249850.0991 26791.4630 91.4377 0.0000 21194.6837 -198078.5155 183.4840 -219273.1992 -198015.4178 183.6001 -29.1392 7.2368 534060.6102 -11.2181 -11.5174 PRESSURE: 77720 -177.943 66.8726 35.2247 -6.30642 -241.713 -113.659 -77.2119 -189.277 44.8747 GPRESSURE: 77720 -156.25 75.3955 78.4322 -93.6957 -215.876 -106.863 -88.9405 -127.638 112.608 PRESSAVG: 77720 -20.4413 -26.0326 80.9753 -119.785 -21.3039 53.3609 -21.1776 -46.1657 89.2277 GPRESSAVG: 77720 -23.254 -24.8727 81.8431 -119.798 -23.343 48.0781 -21.8299 -39.1662 94.4406 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77720 CPU: 203.715, 0.00255209/step Wall: 203.715, 0.00255209/step, 0.000198496 hours remaining, 204.019531 MB of memory in use. ENERGY: 77720 441.1890 1341.4933 1810.3887 74.0665 -249619.1062 26697.0360 92.9211 0.0000 21159.5385 -198002.4731 183.1798 -219162.0116 -197939.9930 183.9162 -124.9273 -86.5061 534274.8866 15.8275 15.9479 PRESSURE: 77760 -3.02464 53.309 161.378 123.543 121.476 0.780954 47.9059 -15.9106 67.0474 GPRESSURE: 77760 45.8831 73.9122 132.944 134.302 128.06 85.1293 6.49448 -14.906 112.753 PRESSAVG: 77760 -32.6342 -17.9788 39.0432 -13.5518 31.8285 44.0775 -81.4009 -0.92333 15.593 GPRESSAVG: 77760 -31.4909 -12.1111 30.8341 -14.507 30.9141 50.495 -72.603 -4.07767 14.7035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77760 CPU: 203.818, 0.00256573/step Wall: 203.818, 0.00256573/step, 0.000171049 hours remaining, 204.019531 MB of memory in use. ENERGY: 77760 447.5057 1331.1048 1820.6571 64.4869 -249970.5107 26924.1239 91.2306 0.0000 21271.0843 -198020.3174 184.1454 -219291.4017 -197951.9688 184.2672 61.8329 95.5653 533340.0483 4.9291 4.7089 PRESSURE: 77800 -57.7666 -97.3126 -23.6726 32.4939 -155.335 -183.479 -124.983 -148.349 -80.7585 GPRESSURE: 77800 25.071 -39.7298 -76.7709 41.2002 -162.527 -161.82 -50.0446 -172.738 -59.9967 PRESSAVG: 77800 -37.3453 4.77242 10.1178 132.455 -68.7482 -87.1734 -95.5182 -76.2296 3.71017 GPRESSAVG: 77800 -36.1821 0.398751 16.9143 137.688 -65.419 -86.7596 -100.526 -78.8287 -0.158411 TIMING: 77800 CPU: 203.92, 0.00255671/step Wall: 203.92, 0.00255671/step, 0.000142039 hours remaining, 204.019531 MB of memory in use. ENERGY: 77800 455.4832 1368.9940 1822.1868 84.8798 -249717.0694 26665.2305 95.2019 0.0000 21272.0101 -197953.0831 184.1534 -219225.0932 -197887.5225 183.6292 -97.9534 -65.8175 533646.9054 -34.1277 -33.9199 PRESSURE: 77840 -90.7682 -92.126 43.358 -36.1549 -208.199 -41.0915 -11.8619 -7.66005 -13.7747 GPRESSURE: 77840 -88.4342 -119.33 -16.4661 53.3061 -186.206 -116.843 -34.8926 126.305 73.2994 PRESSAVG: 77840 29.8377 -101.294 61.1331 -17.5994 -127.674 -132.99 -9.77995 -101.347 40.0407 GPRESSAVG: 77840 31.7961 -97.0405 56.9776 -23.4683 -130.212 -138.433 -5.37559 -92.2532 39.9146 TIMING: 77840 CPU: 204.023, 0.0025756/step Wall: 204.023, 0.0025756/step, 0.000114471 hours remaining, 204.007812 MB of memory in use. ENERGY: 77840 451.5524 1350.3968 1795.8367 71.5648 -249762.8523 26703.8215 95.6731 0.0000 21358.8857 -197935.1213 184.9055 -219294.0069 -197867.2839 184.0349 -104.2474 -67.1135 534292.7768 -19.2651 -19.5003 PRESSURE: 77880 -72.1822 99.9485 -51.652 94.2257 -109.543 -6.17822 -29.8207 -7.712 132.238 GPRESSURE: 77880 20.5371 109.508 31.6713 53.445 -80.9395 -14.8469 -73.6502 56.0096 129.516 PRESSAVG: 77880 -43.6619 -57.7247 -0.365448 -30.6001 -44.1951 -54.2436 -20.313 -36.4017 99.3771 GPRESSAVG: 77880 -49.5345 -64.0992 -2.10614 -33.7736 -43.4713 -48.4473 -17.4544 -42.5787 104.526 TIMING: 77880 CPU: 204.125, 0.00255702/step Wall: 204.125, 0.00255702/step, 8.5234e-05 hours remaining, 204.007812 MB of memory in use. ENERGY: 77880 429.8001 1359.3970 1825.0449 74.6724 -249694.3780 26771.0227 102.4326 0.0000 21232.8171 -197899.1913 183.8141 -219132.0083 -197836.9117 184.0841 -16.4955 23.0378 534601.4042 3.8400 3.8399 PRESSURE: 77920 -155.567 -16.2582 -34.7918 -83.5978 -7.09115 -44.3777 28.4518 -80.362 -258.111 GPRESSURE: 77920 -113.802 -2.79787 2.96853 -47.7989 23.7262 -70.992 -44.7374 -3.34951 -210.147 PRESSAVG: 77920 -91.4373 29.9675 52.836 -10.9529 13.4303 -52.7664 102.876 -69.0692 -35.7205 GPRESSAVG: 77920 -84.6872 22.4699 64.5689 -1.86435 11.787 -51.3521 92.6097 -68.9202 -40.0985 TIMING: 77920 CPU: 204.228, 0.00256659/step Wall: 204.228, 0.00256658/step, 5.70352e-05 hours remaining, 204.007812 MB of memory in use. ENERGY: 77920 443.4428 1373.0213 1809.9332 68.4159 -249463.5824 26629.2642 96.2178 0.0000 21100.3037 -197942.9834 182.6670 -219043.2871 -197880.8589 183.7586 -140.2563 -100.0741 534637.1486 -37.9092 -37.6662 PRESSURE: 77960 -33.4884 -122.753 -112.464 -194.962 -250.117 12.4079 -67.3986 -38.1573 -109.596 GPRESSURE: 77960 -25.759 -90.6541 -93.8122 -200.4 -215.013 3.76548 13.051 -27.0746 -39.475 PRESSAVG: 77960 -45.0164 -26.3757 -27.5003 -104.193 47.7531 -14.6447 33.344 -56.8377 55.1365 GPRESSAVG: 77960 -48.8305 -22.4457 -37.8587 -103.753 51.1452 -24.1271 44.5511 -53.9014 57.0567 TIMING: 77960 CPU: 204.331, 0.00256861/step Wall: 204.331, 0.00256861/step, 2.85401e-05 hours remaining, 204.007812 MB of memory in use. ENERGY: 77960 428.2200 1358.9188 1802.2325 79.5270 -249462.6937 26496.9210 103.7840 0.0000 21321.8105 -197871.2800 184.5846 -219193.0905 -197807.7539 183.9747 -131.0670 -93.4158 535037.8900 19.2910 19.7905 PRESSURE: 78000 92.1294 1.9355 13.2157 -8.09957 40.9144 105.95 66.5426 107.264 17.5294 GPRESSURE: 78000 148.618 50.0723 92.9413 -31.6443 47.1142 57.9255 74.4076 165.814 69.4049 PRESSAVG: 78000 21.7347 -60.5148 -62.8767 -98.8918 -223.743 -1.46692 -16.5165 -36.2464 48.3224 GPRESSAVG: 78000 23.1457 -54.2662 -52.4973 -100.68 -224.595 4.6418 -31.2039 -44.5935 49.0746 TIMING: 78000 CPU: 204.434, 0.00258878/step Wall: 204.434, 0.00258878/step, 0 hours remaining, 204.007812 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: 78000 459.3920 1346.5880 1802.6529 74.6164 -249844.8341 26927.0333 98.3792 0.0000 21308.0556 -197828.1168 184.4655 -219136.1724 -197762.4666 184.3957 50.1911 88.3789 534578.9288 -51.2285 -50.7916 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 96.7739 1.08365 13.6248 -8.95116 40.7607 108.455 66.9516 109.768 16.2199 GPRESSURE: 78000 148.648 49.765 93.2883 -31.9514 47.9471 58.0008 74.7546 165.889 69.1293 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 459.3920 1346.5880 1802.6529 74.6164 -249844.8345 26927.0334 98.3792 0.0000 21307.4074 -197828.7652 184.4599 -219136.1726 -197765.1543 184.4599 51.2515 88.5748 534578.9288 51.2515 88.5748 PRESSURE: 78040 -204.601 -49.044 127.866 -23.2187 -355.539 -5.87543 203.675 51.9303 -20.443 GPRESSURE: 78040 -200.246 -1.21035 103.558 -19.5037 -314.189 -45.8292 206.273 144.479 50.3084 PRESSAVG: 78040 -16.314 -10.2991 45.1638 -5.82302 2.4404 -32.5768 111.784 -2.75055 52.8803 GPRESSAVG: 78040 -11.5255 -6.04903 28.054 0.998681 1.47829 -41.6771 119.549 11.6884 49.4102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78040 CPU: 204.589, 0.00255314/step Wall: 204.589, 0.00255314/step, 0.000397155 hours remaining, 204.007812 MB of memory in use. ENERGY: 78040 459.0084 1337.8419 1811.5534 70.8751 -249509.8386 26646.6381 99.0905 0.0000 21236.9876 -197847.8436 183.8502 -219084.8311 -197786.5786 184.3679 -193.5276 -154.7089 535144.0267 13.0022 13.1210 PRESSURE: 78080 -75.9576 2.42573 17.7637 -22.5739 -185.193 -62.6392 96.0623 24.9691 -65.2077 GPRESSURE: 78080 -11.9174 20.3695 17.6667 -59.3196 -161.583 -46.1909 85.7746 -11.1507 -36.6787 PRESSAVG: 78080 33.2575 -25.7636 54.0685 -26.7383 -71.0506 -32.5438 135.002 37.5642 45.4166 GPRESSAVG: 78080 27.5712 -26.8912 69.8719 -38.7113 -67.0794 -18.9765 125.526 25.2704 48.0891 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78080 CPU: 204.691, 0.00255517/step Wall: 204.691, 0.00255517/step, 0.00036908 hours remaining, 204.007812 MB of memory in use. ENERGY: 78080 432.9766 1365.4147 1819.8595 67.2030 -249585.5565 26776.7829 92.0808 0.0000 21264.2749 -197766.9639 184.0865 -219031.2389 -197699.4412 184.0317 -108.7860 -70.0597 534967.3241 2.5412 2.8603 PRESSURE: 78120 -59.569 -103.176 -92.0044 -112.835 -303.019 117.164 -3.49624 183.92 163.291 GPRESSURE: 78120 -30.8135 -128.091 -51.0551 -97.5166 -231.077 85.3984 -22.0374 118.215 177.791 PRESSAVG: 78120 -57.6668 -23.7473 3.68658 -46.4013 -116.341 -52.8324 90.9549 29.5851 146.113 GPRESSAVG: 78120 -54.4099 -28.0421 5.13304 -40.1815 -119.269 -56.8448 89.2492 31.5816 146.346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78120 CPU: 204.793, 0.00255123/step Wall: 204.793, 0.00255123/step, 0.000340164 hours remaining, 204.007812 MB of memory in use. ENERGY: 78120 466.5738 1375.0912 1797.1020 67.3577 -249593.6140 26847.9527 94.5114 0.0000 21221.4437 -197723.5817 183.7157 -218945.0253 -197662.1156 184.3972 -66.4323 -28.0333 534579.5736 -9.2983 -9.1110 PRESSURE: 78160 -65.2147 -82.9903 -52.7525 -36.8533 -21.5616 42.5397 44.9678 80.9868 -72.6139 GPRESSURE: 78160 -56.9297 -69.7504 -113.042 -51.3499 43.0801 80.9901 129.777 7.37764 -33.618 PRESSAVG: 78160 43.5351 -123.794 -46.9827 -102.249 -62.9491 122.031 54.4935 171.631 0.914919 GPRESSAVG: 78160 42.1147 -124.006 -41.8081 -98.4347 -60.1379 122.393 57.4109 167.819 -0.977727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78160 CPU: 204.896, 0.00255592/step Wall: 204.896, 0.00255592/step, 0.00031239 hours remaining, 204.019531 MB of memory in use. ENERGY: 78160 440.6425 1361.4759 1824.3872 71.3658 -249521.0936 26588.7449 95.6272 0.0000 21424.5170 -197714.3331 185.4737 -219138.8502 -197650.1907 184.9746 -53.1301 -15.8225 534693.4609 -6.1663 -6.3337 PRESSURE: 78200 173.839 122.985 21.4631 165.974 -100.922 -106.347 79.8051 -104.92 227.053 GPRESSURE: 78200 194.675 148.064 -7.02051 217.572 -42.8524 -77.9675 54.2249 -162.727 259.415 PRESSAVG: 78200 34.3047 22.8921 -91.5502 79.1534 -141.164 -76.9679 -5.60936 -45.1858 122.013 GPRESSAVG: 78200 33.6612 19.5128 -103.039 76.4651 -141.291 -73.1387 4.20615 -42.35 122.904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78200 CPU: 204.997, 0.00254253/step Wall: 204.997, 0.00254253/step, 0.000282503 hours remaining, 204.019531 MB of memory in use. ENERGY: 78200 435.4455 1376.8311 1811.0442 72.8754 -249803.7972 26909.3258 91.1754 0.0000 21397.7136 -197709.3862 185.2417 -219107.0997 -197645.2582 184.9715 99.9897 137.0791 533756.5657 5.0511 5.0913 PRESSURE: 78240 -50.1583 -18.8495 -195.501 54.1134 -83.7246 -152.54 -153.35 -186.87 105.625 GPRESSURE: 78240 -32.9209 -21.1147 -127.08 -27.7649 -20.1228 -101.908 -190.099 -260.349 130.204 PRESSAVG: 78240 -61.8582 3.09726 -52.9193 70.7075 10.863 -45.7317 -6.98499 -68.7069 154.34 GPRESSAVG: 78240 -61.9001 8.14215 -55.5532 72.1594 9.87941 -46.7959 -15.3189 -64.8275 154.474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78240 CPU: 205.1, 0.00257547/step Wall: 205.1, 0.00257547/step, 0.000257547 hours remaining, 204.019531 MB of memory in use. ENERGY: 78240 478.2620 1352.5011 1805.8645 75.8045 -249474.1710 26737.3068 88.5782 0.0000 21266.5121 -197669.3417 184.1058 -218935.8538 -197603.8822 184.4650 -9.4192 25.7200 534160.7750 34.4484 34.1511 PRESSURE: 78280 201.863 19.4509 -12.5061 59.7851 75.8051 -17.4699 -66.2437 -33.3032 297.367 GPRESSURE: 78280 187.115 29.7105 8.94975 55.811 118.963 -78.0807 -37.6593 27.6536 372.144 PRESSAVG: 78280 41.2599 -68.2925 -68.7993 -10.2837 -146.644 -22.2771 -68.5861 -46.3355 30.2677 GPRESSAVG: 78280 42.2213 -68.2619 -65.3909 -9.12186 -147.101 -28.0668 -65.4643 -49.9919 30.0008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78280 CPU: 205.203, 0.00255591/step Wall: 205.203, 0.00255591/step, 0.000227192 hours remaining, 204.019531 MB of memory in use. ENERGY: 78280 446.3042 1338.8816 1818.0390 69.9316 -249829.4242 26963.2603 90.3709 0.0000 21506.0446 -197596.5919 186.1795 -219102.6365 -197531.3483 185.4097 191.6782 226.0743 534168.2713 -25.0387 -24.9595 PRESSURE: 78320 -87.1402 78.2317 41.9259 108.337 -367.868 -50.2379 -25.7044 0.232772 -244.09 GPRESSURE: 78320 -91.9812 141.329 86.9029 60.4151 -305.208 34.3762 -27.2447 -114.908 -201.752 PRESSAVG: 78320 0.908673 14.2403 -1.65363 42.0539 -45.1309 -70.7666 -75.028 -53.1901 47.2106 GPRESSAVG: 78320 -1.49058 16.6111 -0.241097 39.084 -40.4789 -64.0585 -76.419 -51.5631 45.2283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78320 CPU: 205.305, 0.00255597/step Wall: 205.305, 0.00255597/step, 0.000198798 hours remaining, 204.019531 MB of memory in use. ENERGY: 78320 443.0740 1355.4598 1812.1453 65.5653 -249224.1866 26476.2805 90.0506 0.0000 21408.5646 -197573.0464 185.3356 -218981.6109 -197510.8230 185.4824 -233.0329 -199.6472 535124.3035 0.9961 1.0862 PRESSURE: 78360 410.81 71.5268 30.4343 95.1158 21.3723 -42.6413 42.6394 -25.0804 125.817 GPRESSURE: 78360 429.452 167.258 11.7862 104.215 66.9074 -104.99 34.5366 31.1563 164.423 PRESSAVG: 78360 142.714 46.019 6.29274 84.1882 -139.393 -45.822 -14.1257 -1.04703 -4.4008 GPRESSAVG: 78360 144.05 52.0961 1.02217 85.1976 -142.657 -49.9755 -11.3655 0.762443 -1.91346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78360 CPU: 205.407, 0.00254991/step Wall: 205.407, 0.00254991/step, 0.000169994 hours remaining, 204.019531 MB of memory in use. ENERGY: 78360 470.5747 1349.1347 1828.4747 69.4410 -249764.7598 26995.6529 99.3310 0.0000 21453.3088 -197498.8420 185.7229 -218952.1507 -197441.1986 185.4304 185.9995 220.2608 533614.7049 -0.3597 -0.1736 PRESSURE: 78400 259.128 -9.81263 126.306 37.7736 -279.586 81.1737 217.98 52.2988 46.2512 GPRESSURE: 78400 249.057 -23.8956 63.7987 64.844 -240.008 69.1541 241.244 15.8047 121.781 PRESSAVG: 78400 96.5558 34.9433 0.147594 60.6406 -155.683 -52.9957 60.3094 -64.708 85.0343 GPRESSAVG: 78400 95.2884 29.0874 9.10517 55.9273 -157.594 -56.6532 62.3601 -70.3551 87.9259 TIMING: 78400 CPU: 205.509, 0.00256381/step Wall: 205.509, 0.00256381/step, 0.000142434 hours remaining, 204.019531 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: 78400 460.8440 1373.7962 1807.4676 68.9564 -249456.0922 26709.0395 95.3476 0.0000 21460.0292 -197480.6117 185.7811 -218940.6409 -197416.1313 185.8591 8.5977 43.6102 534585.9095 8.6357 8.5400 PRESSURE: 78440 -202.696 -17.1393 5.30049 53.6493 -2.9675 -17.2963 31.1546 -53.5238 181.737 GPRESSURE: 78440 -171.986 -38.9106 -55.5292 20.9605 25.816 -62.9689 41.1639 -9.38371 222.737 PRESSAVG: 78440 -27.2482 -34.5521 -23.8673 26.3885 -103.21 -7.97778 40.8443 -45.3237 194.813 GPRESSAVG: 78440 -24.6571 -40.1852 -26.8686 28.5391 -103.027 -6.7873 40.9085 -43.9445 191.938 TIMING: 78440 CPU: 205.612, 0.00255765/step Wall: 205.612, 0.00255765/step, 0.000113673 hours remaining, 204.019531 MB of memory in use. ENERGY: 78440 465.5709 1398.5968 1796.2205 68.6462 -249617.3422 26895.7772 95.1955 0.0000 21472.5328 -197424.8024 185.8894 -218897.3352 -197359.2237 185.8132 -7.9755 25.5223 534562.5282 21.4518 21.4177 PRESSURE: 78480 -157.577 -83.2344 101.956 -40.8959 -74.7489 -124.109 48.8912 -189.614 128.451 GPRESSURE: 78480 -131.697 -101.345 7.27521 -6.51588 -44.128 -86.6301 58.9411 -273.556 170.565 PRESSAVG: 78480 10.4359 -69.2795 48.5961 -0.49051 -113.387 -54.0377 43.3581 -99.0296 69.0283 GPRESSAVG: 78480 11.5483 -72.5387 46.927 4.17183 -114.072 -47.8674 36.3466 -106.8 69.8685 TIMING: 78480 CPU: 205.714, 0.00255661/step Wall: 205.714, 0.00255661/step, 8.52203e-05 hours remaining, 204.019531 MB of memory in use. ENERGY: 78480 448.0163 1375.3992 1814.1373 74.8991 -249089.6350 26555.6859 96.1256 0.0000 21335.4564 -197389.9152 184.7027 -218725.3716 -197324.2873 185.6916 -34.6249 -1.7533 534983.5073 -11.3076 -10.8850 PRESSURE: 78520 -230.071 -14.5948 -73.2458 -0.13154 -254.97 158.833 -155.907 87.9632 27.3438 GPRESSURE: 78520 -170.018 31.7231 -101.641 -26.7375 -212.052 55.2201 -182.236 147.549 32.3901 PRESSAVG: 78520 -122.354 -39.6277 101.879 -10.8342 -10.1852 56.4101 14.9811 -18.8424 202.186 GPRESSAVG: 78520 -119.131 -33.317 102.353 -19.1081 -6.90636 51.5255 21.3367 -19.6309 194.921 TIMING: 78520 CPU: 205.817, 0.00256307/step Wall: 205.817, 0.00256307/step, 5.69572e-05 hours remaining, 204.027344 MB of memory in use. ENERGY: 78520 457.6540 1353.3875 1813.3882 65.9159 -249310.0439 26579.7079 94.1346 0.0000 21572.8885 -197372.9672 186.7582 -218945.8557 -197307.3547 186.0577 -152.5660 -116.5601 534852.1781 23.2155 22.9611 PRESSURE: 78560 -83.5422 -7.44176 101.621 36.7907 -191.055 16.6342 63.5868 3.11077 -100.879 GPRESSURE: 78560 -88.0113 13.2711 124.664 -10.1633 -194.898 -46.7579 -60.6772 0.98393 22.3132 PRESSAVG: 78560 94.6083 -61.485 15.3478 -32.3748 -151.614 -39.8286 -43.3442 -84.4968 35.9874 GPRESSAVG: 78560 91.3544 -61.3972 17.1538 -31.1035 -154.531 -42.7913 -47.0317 -81.0064 41.6633 TIMING: 78560 CPU: 205.918, 0.00254662/step Wall: 205.918, 0.00254662/step, 2.82958e-05 hours remaining, 204.027344 MB of memory in use. ENERGY: 78560 456.9812 1352.6970 1801.9064 76.7944 -249098.7704 26505.7440 88.6332 0.0000 21454.8701 -197361.1441 185.7365 -218816.0142 -197294.9315 186.0563 -125.1587 -86.8655 535118.1035 -7.0061 -7.1710 PRESSURE: 78600 248.886 -59.3553 66.97 -43.0274 -121.532 99.9664 92.0492 164.913 230.511 GPRESSURE: 78600 251.389 7.52929 18.8683 -35.5953 -59.7683 57.3748 84.3429 195.54 278.096 PRESSAVG: 78600 6.70701 74.6774 -2.65599 114.966 -124.771 -78.0108 -11.4651 -43.5417 98.0537 GPRESSAVG: 78600 3.09123 85.4591 1.18381 113.008 -120.089 -74.8307 -13.4686 -35.9089 95.541 TIMING: 78600 CPU: 206.02, 0.00254444/step Wall: 206.02, 0.00254445/step, 0 hours remaining, 204.027344 MB of memory in use. ENERGY: 78600 471.5622 1395.3891 1809.1566 71.4461 -249403.3978 26770.9336 91.5574 0.0000 21493.6829 -197299.6699 186.0725 -218793.3528 -197235.6892 186.1344 119.2882 156.5722 534163.0712 -6.6700 -7.1522 TCL: Setting parameter langevintemp to 190 TCL: Setting parameter langevinpistontemp to 190 TCL: Running for 600 steps PRESSURE: 78600 248.473 -61.1493 68.4672 -44.8213 -123.02 100.333 93.5463 165.28 231.082 GPRESSURE: 78600 252.347 7.24607 18.7708 -35.8784 -59.6325 57.1407 84.2454 195.306 277.159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 78600 471.5622 1395.3891 1809.1566 71.4461 -249403.3972 26770.9335 91.5574 0.0000 21493.0430 -197300.3092 186.0669 -218793.3522 -197237.0310 186.0669 118.8453 156.6246 534163.0712 118.8453 156.6246 PRESSURE: 78640 -315.331 37.1904 -47.385 -15.6623 -134.758 -105.949 31.3225 -31.2316 99.2384 GPRESSURE: 78640 -220.751 5.29148 -61.6389 5.60116 -114.974 -77.348 -14.1679 -51.9811 96.8107 PRESSAVG: 78640 31.7333 19.3645 -88.2411 3.46622 -28.3916 45.7976 -29.4163 118.727 129.89 GPRESSAVG: 78640 30.9644 4.79112 -93.0558 9.34104 -33.2425 39.9998 -26.4913 118.985 134.539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78640 CPU: 206.128, 0.00256292/step Wall: 206.128, 0.00256292/step, 0.000398676 hours remaining, 204.027344 MB of memory in use. ENERGY: 78640 460.5636 1406.2533 1804.1451 73.7872 -249109.4068 26453.5743 95.4774 0.0000 21554.9935 -197260.6123 186.6032 -218815.6058 -197194.6353 186.3605 -116.9500 -79.6381 534404.1689 44.4104 44.0869 PRESSURE: 78680 -127.826 43.2176 31.9256 -24.3997 45.73 193.371 71.5331 262.834 194.458 GPRESSURE: 78680 -38.454 65.4109 20.7558 8.3373 62.4431 169.27 63.1156 286.927 190.72 PRESSAVG: 78680 -66.5037 8.56066 18.1572 -61.7226 -21.3933 -4.47043 78.7551 68.59 100.52 GPRESSAVG: 78680 -64.8199 16.4826 24.5109 -56.1566 -23.9596 -0.0748016 77.9131 71.8379 101.984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78680 CPU: 206.231, 0.00255498/step Wall: 206.231, 0.00255498/step, 0.000369052 hours remaining, 204.027344 MB of memory in use. ENERGY: 78680 440.3887 1350.8411 1809.8923 67.5030 -249177.4701 26637.2457 88.1356 0.0000 21564.0356 -197219.4281 186.6815 -218783.4637 -197154.1542 186.4796 37.4541 71.5697 533510.8892 4.2077 4.4014 PRESSURE: 78720 -134.361 10.272 -144.368 -0.327174 -112.321 8.53112 -144.675 -2.64954 -38.9706 GPRESSURE: 78720 -94.4219 12.4602 -122.441 5.44655 -88.5569 11.2937 -131.009 -29.6435 -6.69545 PRESSAVG: 78720 -106.323 -35.0237 -12.5365 -67.8367 -46.3397 -11.1341 11.4765 21.7824 32.2952 GPRESSAVG: 78720 -103.788 -38.1141 -15.753 -71.5304 -40.5153 -7.64388 14.164 11.5637 23.1707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78720 CPU: 206.333, 0.00256658/step Wall: 206.333, 0.00256658/step, 0.000342211 hours remaining, 204.031250 MB of memory in use. ENERGY: 78720 469.3777 1365.4564 1812.4066 71.2233 -249178.6418 26623.6389 93.1794 0.0000 21528.2737 -197215.0857 186.3719 -218743.3594 -197147.5708 186.4593 -95.2173 -63.2248 533783.7876 -40.1225 -40.3775 PRESSURE: 78760 -153.787 -65.699 73.8998 -62.3968 121.607 36.2009 39.4597 -15.0965 -2.06333 GPRESSURE: 78760 -122.867 -9.6522 5.97331 -35.2586 146.379 -10.3028 20.6422 64.8602 34.6717 PRESSAVG: 78760 -52.0602 81.9609 22.9854 80.832 -63.2933 52.4647 5.15928 10.3828 115.984 GPRESSAVG: 78760 -55.7229 79.1704 24.808 81.5126 -65.9114 52.7955 -3.07382 18.9249 120.864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78760 CPU: 206.436, 0.00257382/step Wall: 206.436, 0.00257382/step, 0.000314578 hours remaining, 204.031250 MB of memory in use. ENERGY: 78760 449.0701 1392.3658 1784.6320 74.4383 -249128.5540 26559.0703 88.6679 0.0000 21603.3216 -197176.9881 187.0216 -218780.3097 -197109.2880 186.5167 -11.4144 19.3948 534002.6923 0.2102 -0.2566 PRESSURE: 78800 -84.1654 -70.7521 53.2623 -89.7502 -121.166 17.0226 50.1479 -42.7528 8.77062 GPRESSURE: 78800 -32.1452 -48.2012 9.42111 -124.96 -109.3 -5.62088 62.5173 -32.3387 45.9642 PRESSAVG: 78800 40.0604 -56.7118 66.985 -63.7296 -124.674 39.8496 38.6083 -16.5739 144.577 GPRESSAVG: 78800 40.4493 -48.8397 54.6502 -72.636 -124.983 31.8702 53.0735 -18.5215 145.019 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78800 CPU: 206.539, 0.00256897/step Wall: 206.539, 0.00256897/step, 0.000285441 hours remaining, 204.031250 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: 78800 453.8652 1369.1661 1796.5014 65.7583 -249190.8855 26701.5432 95.2653 0.0000 21493.9886 -197214.7974 186.0751 -218708.7860 -197148.7103 186.9840 -65.5203 -31.8271 534089.2352 19.9877 20.1618 PRESSURE: 78840 -146.244 73.2511 -68.3513 47.5326 -173.092 -128.712 5.40919 -194.705 53.0507 GPRESSURE: 78840 -128.796 47.3859 -132.26 64.5791 -121.435 -111.883 40.0438 -105.613 88.5092 PRESSAVG: 78840 -72.2567 22.8382 43.837 9.71892 21.0414 -24.4495 83.6539 -83.4559 129.892 GPRESSAVG: 78840 -69.2001 20.2744 49.8187 16.3793 17.5965 -20.2624 75.5537 -91.3665 129.788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78840 CPU: 206.642, 0.00257707/step Wall: 206.642, 0.00257707/step, 0.000257707 hours remaining, 204.031250 MB of memory in use. ENERGY: 78840 469.8450 1366.4093 1827.0664 61.7115 -249219.5372 26611.5547 91.3429 0.0000 21680.9353 -197110.6722 187.6935 -218791.6075 -197044.8789 187.0114 -88.7618 -53.9075 534257.8830 26.2255 26.0614 PRESSURE: 78880 168.366 5.48961 18.1154 -41.2645 30.606 -60.5756 155.507 -91.6836 181.868 GPRESSURE: 78880 186.613 3.58878 50.4864 -46.9153 83.7705 -55.306 120.433 -87.6744 226.063 PRESSAVG: 78880 32.6583 37.3343 5.36926 7.99265 -103.224 -79.2404 113.866 -123.178 60.7002 GPRESSAVG: 78880 28.0359 28.1781 9.06792 7.66663 -101.261 -75.5634 115.06 -125.844 63.6184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78880 CPU: 206.744, 0.00255243/step Wall: 206.744, 0.00255243/step, 0.000226883 hours remaining, 204.031250 MB of memory in use. ENERGY: 78880 449.9908 1351.6543 1811.8179 73.9564 -249181.6565 26670.8911 98.1204 0.0000 21590.5044 -197134.7213 186.9107 -218725.2256 -197065.0206 186.8602 126.9468 165.4821 533785.2340 -3.2885 -3.2024 PRESSURE: 78920 -212.928 34.152 -63.6774 -39.4689 -290.45 -137.199 51.5859 -151.553 -283.532 GPRESSURE: 78920 -194.751 60.614 -55.5583 -59.1023 -237.04 -66.6821 39.8799 -150.387 -239.795 PRESSAVG: 78920 -53.9754 -62.8844 -30.5593 -134.288 -53.7566 -73.4718 107.062 -99.0976 92.7117 GPRESSAVG: 78920 -48.9113 -48.6644 -41.6947 -135.277 -53.132 -71.6921 111.038 -96.6855 88.3148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78920 CPU: 206.847, 0.00256213/step Wall: 206.847, 0.00256213/step, 0.000199277 hours remaining, 204.031250 MB of memory in use. ENERGY: 78920 471.4211 1340.3091 1806.2331 75.3756 -248562.8980 26114.4862 94.9456 0.0000 21581.5954 -197078.5320 186.8335 -218660.1274 -197008.5915 186.5851 -262.3030 -223.8621 534906.9941 -5.0068 -4.5762 PRESSURE: 78960 20.4472 -49.8152 -2.41804 -120.973 -99.936 -1.7722 11.8529 -7.09466 72.5342 GPRESSURE: 78960 13.293 -119.3 3.41852 -128.205 -23.1798 -4.25148 13.1458 27.8586 106.349 PRESSAVG: 78960 -35.4376 36.2761 -1.00555 -26.9429 -68.4659 -65.6984 65.4121 -71.1549 92.1143 GPRESSAVG: 78960 -37.4216 29.3134 3.33823 -20.8611 -67.6092 -63.8808 63.2961 -63.4428 92.5836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78960 CPU: 206.949, 0.0025587/step Wall: 206.949, 0.0025587/step, 0.00017058 hours remaining, 204.031250 MB of memory in use. ENERGY: 78960 453.2833 1342.5277 1805.3524 76.7446 -249133.3314 26680.6496 106.6026 0.0000 21632.2836 -197035.8876 187.2723 -218668.1713 -196967.7911 186.7456 -2.3182 32.1540 534533.3018 -3.9297 -4.1491 PRESSURE: 79000 -49.3342 -16.1468 94.6775 -43.9094 67.6388 -21.0107 27.2698 -60.2955 -44.5888 GPRESSURE: 79000 -12.0269 -50.666 13.4404 -89.8689 83.8858 -45.1952 25.925 -47.8769 13.0759 PRESSAVG: 79000 34.0617 -56.8131 32.4836 -111.175 -94.9321 -81.9862 6.9147 -106.72 102.055 GPRESSAVG: 79000 33.1026 -53.1489 34.1802 -118.139 -93.8053 -80.9126 3.39506 -112.689 102.171 TIMING: 79000 CPU: 207.053, 0.00259241/step Wall: 207.053, 0.00259241/step, 0.000144023 hours remaining, 204.031250 MB of memory in use. ENERGY: 79000 441.0179 1405.6047 1796.6467 73.3064 -249177.9399 26694.8328 101.5061 0.0000 21635.6656 -197029.3597 187.3016 -218665.0253 -196963.4832 187.4225 -8.7614 28.3116 534635.8570 13.7281 13.8229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79040 223.175 -34.0805 180.982 -57.0271 -126.414 -61.26 112.325 -118.542 288.39 GPRESSURE: 79040 241.438 24.0308 163.374 -141.5 -77.442 -46.7347 49.891 -102.173 328.496 PRESSAVG: 79040 4.31897 12.1204 110.687 -4.65858 -16.9485 56.3674 43.7734 2.64025 48.9052 GPRESSAVG: 79040 5.9693 10.5109 112.477 -2.53555 -15.3787 48.4896 40.591 10.4677 45.5916 TIMING: 79040 CPU: 207.174, 0.00302863/step Wall: 207.174, 0.00302863/step, 0.000134606 hours remaining, 204.035156 MB of memory in use. ENERGY: 79040 436.8421 1375.9651 1808.1875 65.6483 -249319.1881 26793.6951 95.5525 0.0000 21682.9217 -197060.3757 187.7107 -218743.2974 -196995.7138 186.9680 128.3837 164.1639 533694.5116 12.0919 12.0607 PRESSURE: 79080 69.1269 8.11461 -58.6685 19.0597 -143.066 298.196 -27.5294 256.526 -15.9334 GPRESSURE: 79080 118.812 6.38929 -32.1187 78.5061 -159.687 269.261 -28.6928 252.08 63.5631 PRESSAVG: 79080 15.9811 -42.371 -13.6347 -58.8864 -87.7476 -30.3875 -39.232 -74.5089 89.2987 GPRESSAVG: 79080 15.5842 -49.3705 -10.3976 -55.8421 -88.6089 -36.4055 -36.7726 -76.1978 90.7885 TIMING: 79080 CPU: 207.277, 0.00256866/step Wall: 207.277, 0.00256866/step, 8.56221e-05 hours remaining, 204.035156 MB of memory in use. ENERGY: 79080 457.0396 1371.0216 1807.1094 72.9513 -249043.8171 26670.1817 100.8331 0.0000 21533.2407 -197031.4397 186.4149 -218564.6804 -196968.8455 187.0928 -29.9576 7.5626 534391.3302 5.8441 5.9213 PRESSURE: 79120 53.1086 92.9878 62.6479 102.372 -39.4445 -95.0597 73.3364 -101.959 105.8 GPRESSURE: 79120 41.0042 192.609 107.691 115.015 11.9088 -147.235 9.74164 -65.0974 178.467 PRESSAVG: 79120 -19.0466 34.5425 53.6806 51.2288 -154.194 18.3136 82.9956 -4.4539 165.499 GPRESSAVG: 79120 -23.4646 46.6335 47.2004 46.8831 -147.839 20.4763 90.6651 -4.62264 163.801 TIMING: 79120 CPU: 207.379, 0.00255795/step Wall: 207.379, 0.00255796/step, 5.68434e-05 hours remaining, 204.035156 MB of memory in use. ENERGY: 79120 441.6970 1358.5588 1804.3697 61.7879 -249104.4639 26653.5799 99.5706 0.0000 21683.1801 -197001.7200 187.7130 -218684.9002 -196934.0901 187.2420 39.8213 77.1268 534260.2726 -2.5806 -2.5009 PRESSURE: 79160 24.8638 -76.0311 37.3202 -91.2311 -54.5356 -78.4829 94.1376 -79.0879 129.09 GPRESSURE: 79160 120.214 -12.5279 99.3001 -134.873 -58.4972 -116.127 26.4365 -54.78 145.465 PRESSAVG: 79160 27.4789 42.7114 -52.5796 40.2139 -121.236 -28.3278 -26.2819 -32.2365 53.2596 GPRESSAVG: 79160 34.082 37.9328 -48.4924 48.5987 -131.046 -27.2426 -33.251 -38.8784 56.1752 TIMING: 79160 CPU: 207.481, 0.00255546/step Wall: 207.481, 0.00255546/step, 2.83939e-05 hours remaining, 204.035156 MB of memory in use. ENERGY: 79160 443.1227 1346.0315 1809.3891 76.0657 -249068.7558 26622.9169 95.8636 0.0000 21689.3304 -196986.0359 187.7662 -218675.3663 -196922.8677 187.6652 33.1395 69.0607 533773.7636 -13.4992 -13.5962 PRESSURE: 79200 -137.38 55.0002 -15.2363 59.3078 27.5671 -70.4486 122.885 -67.1657 44.5947 GPRESSURE: 79200 -90.9424 67.1094 -61.6349 22.362 76.0685 -119.609 143.952 -14.3575 48.2814 PRESSAVG: 79200 26.5444 60.9443 16.6523 48.8608 70.625 -58.1471 121.822 -62.5862 76.8138 GPRESSAVG: 79200 25.8296 65.9307 19.9067 41.3451 72.8835 -52.6049 117.549 -56.0718 75.5628 TIMING: 79200 CPU: 207.584, 0.00255914/step Wall: 207.584, 0.00255914/step, 0 hours remaining, 204.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79200 444.2275 1363.8925 1840.4985 69.4520 -248998.6224 26465.7401 99.0154 0.0000 21737.2673 -196978.5291 188.1812 -218715.7964 -196910.9021 187.7905 -21.7393 11.1358 533900.6109 57.9944 58.0920 TCL: Setting parameter langevintemp to 191 TCL: Setting parameter langevinpistontemp to 191 TCL: Running for 600 steps PRESSURE: 79200 -138.297 51.2944 -16.5798 55.6022 31.9625 -69.8621 121.542 -66.5789 39.966 GPRESSURE: 79200 -91.0733 66.7091 -61.4147 21.9618 76.1604 -119.497 144.172 -14.2455 48.6692 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 444.2275 1363.8925 1840.4985 69.4520 -248998.6221 26465.7401 99.0154 0.0000 21736.6298 -196979.1663 188.1757 -218715.7961 -196913.1010 188.1757 -22.1230 11.2521 533900.6109 -22.1230 11.2521 PRESSURE: 79240 -84.3546 98.7794 49.0461 119.363 67.3107 -184.223 185.927 -171.707 -51.8594 GPRESSURE: 79240 -19.8837 35.0148 94.7544 153.638 76.1293 -163.733 175.646 -179.15 -7.62104 PRESSAVG: 79240 -17.564 -7.36595 13.0789 9.91114 -42.5882 -60.5765 155.954 -47.3743 -4.34103 GPRESSAVG: 79240 -14.2037 -15.4061 5.70178 13.7099 -44.5401 -68.0942 162.281 -51.9351 -6.41236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79240 CPU: 207.692, 0.00256675/step Wall: 207.692, 0.00256675/step, 0.000399273 hours remaining, 204.035156 MB of memory in use. ENERGY: 79240 444.6399 1402.1978 1780.6178 77.3065 -248972.5468 26500.9855 89.4882 0.0000 21681.6103 -196995.7008 187.6994 -218677.3111 -196929.6893 187.3707 -22.9677 16.2082 534163.9356 -21.4977 -21.7187 PRESSURE: 79280 -79.2807 -8.19403 4.74422 -55.3047 -217.093 -98.5503 161.652 -109.683 15.7046 GPRESSURE: 79280 -15.8505 10.4269 -13.0692 -68.1557 -204.616 -146.335 168.003 -87.6149 57.9674 PRESSAVG: 79280 -43.8186 -7.62698 69.4409 -24.1648 -31.4762 -161.979 214.221 -154.812 35.6595 GPRESSAVG: 79280 -43.8314 -8.46268 77.3236 -31.8685 -34.4804 -158.23 213.46 -153.154 39.3846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79280 CPU: 207.795, 0.00256344/step Wall: 207.795, 0.00256344/step, 0.000370275 hours remaining, 204.035156 MB of memory in use. ENERGY: 79280 448.1514 1399.6538 1792.5488 80.9170 -248782.5154 26420.0787 89.0082 0.0000 21631.7998 -196920.3576 187.2682 -218552.1574 -196853.7086 187.2282 -93.5564 -54.1662 534975.7480 -13.2118 -12.9758 PRESSURE: 79320 294.718 136.943 38.4489 106.683 9.83383 -107.145 188.536 -139.643 207.827 GPRESSURE: 79320 335.868 118.701 79.1814 165.131 45.3451 -103.863 153.545 -120.19 239.534 PRESSAVG: 79320 93.1369 18.4851 17.0885 -23.7294 -116.209 -50.8666 176.474 -69.5556 139.558 GPRESSAVG: 79320 88.1627 25.7371 12.7492 -17.7842 -114.122 -47.9918 179.454 -68.9576 142.041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79320 CPU: 207.898, 0.00257759/step Wall: 207.898, 0.00257759/step, 0.000343678 hours remaining, 204.035156 MB of memory in use. ENERGY: 79320 436.9123 1317.1048 1806.5597 74.7119 -249258.0784 26829.6487 97.7701 0.0000 21796.9997 -196898.3712 188.6983 -218695.3709 -196836.8625 187.7790 170.7928 206.9157 533535.3228 38.8289 38.6937 PRESSURE: 79360 -115.501 -106.815 26.6867 -85.4888 -214.41 -79.257 130.235 -90.1926 -86.7039 GPRESSURE: 79360 -96.9039 -56.1719 59.1537 -41.9605 -156.779 -130.121 101.763 -75.9246 -52.9566 PRESSAVG: 79360 8.13239 21.3162 -6.5176 21.3251 -111.446 -99.2599 112.617 -128.704 51.2285 GPRESSAVG: 79360 7.12598 14.0779 -6.66224 30.0342 -105.347 -97.5794 112.004 -139.408 47.3414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79360 CPU: 208, 0.0025657/step Wall: 208, 0.0025657/step, 0.000313585 hours remaining, 204.035156 MB of memory in use. ENERGY: 79360 474.8792 1393.4404 1810.1847 79.5140 -248738.3657 26395.8102 97.8781 0.0000 21615.3074 -196871.3516 187.1254 -218486.6590 -196808.0970 187.5349 -138.8716 -102.2131 534087.1816 -17.3616 -16.9597 PRESSURE: 79400 153.319 -12.5799 -152.454 27.6162 -61.4955 -60.1056 -119.561 -43.9856 215.199 GPRESSURE: 79400 186.455 -12.1553 -111.087 3.74183 -34.6497 -82.3245 -128.831 -64.9173 263.864 PRESSAVG: 79400 129.736 -29.1413 -39.4224 0.748981 -142.059 -123.14 22.4816 -116.891 100.121 GPRESSAVG: 79400 130.656 -29.7658 -38.2293 -13.1698 -145.145 -128.152 15.999 -111.319 101.483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79400 CPU: 208.103, 0.00255852/step Wall: 208.103, 0.00255852/step, 0.00028428 hours remaining, 204.035156 MB of memory in use. ENERGY: 79400 462.6404 1369.9584 1813.7176 63.3558 -249162.7708 26753.7325 98.2994 0.0000 21757.3354 -196843.7314 188.3549 -218601.0668 -196775.5158 187.7396 102.3409 138.5566 533503.5526 29.2658 28.9980 PRESSURE: 79440 -238.495 -77.4906 60.0482 -26.7558 -165.433 -15.6156 45.9098 -48.037 -237.916 GPRESSURE: 79440 -214.022 -40.3254 -38.9386 -25.3069 -112.297 -22.6971 50.0451 -61.2444 -211.503 PRESSAVG: 79440 -45.7104 -94.7875 25.1865 -45.5643 -38.3649 -76.0537 30.1625 -78.9542 19.6129 GPRESSAVG: 79440 -46.8024 -94.201 24.4648 -43.5859 -35.8211 -75.1796 23.0279 -77.917 18.9805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79440 CPU: 208.205, 0.0025606/step Wall: 208.205, 0.0025606/step, 0.00025606 hours remaining, 204.035156 MB of memory in use. ENERGY: 79440 477.8757 1402.5858 1803.5866 74.5636 -248533.0511 26192.5260 95.9826 0.0000 21645.5777 -196840.3532 187.3874 -218485.9309 -196776.4228 187.8554 -213.9483 -179.2740 535207.2716 -21.4875 -21.2143 PRESSURE: 79480 128.025 24.6539 33.9236 76.9394 -135.961 33.9264 -58.7593 -34.9557 225.411 GPRESSURE: 79480 167.632 84.6405 39.8537 46.2702 -111.754 82.147 -24.2535 -69.6668 280.129 PRESSAVG: 79480 42.4708 -47.3161 -24.6698 6.46225 -134.557 -5.54098 -95.9743 -63.2069 95.5046 GPRESSAVG: 79480 45.2775 -45.1146 -23.6828 3.89686 -139.279 -4.68174 -89.7254 -64.5441 96.9086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79480 CPU: 208.308, 0.00256793/step Wall: 208.308, 0.00256793/step, 0.000228261 hours remaining, 204.035156 MB of memory in use. ENERGY: 79480 459.8098 1410.6774 1805.7098 71.7765 -248929.9861 26603.2238 95.4754 0.0000 21667.4480 -196815.8654 187.5768 -218483.3134 -196751.5863 187.8198 72.4916 112.0021 533791.3249 1.1396 0.9690 PRESSURE: 79520 -32.6483 -113.235 2.22659 -44.4891 54.863 15.4393 -55.6816 0.13123 -88.0537 GPRESSURE: 79520 57.9133 -158.194 33.5142 -13.9434 61.8856 0.171544 -165.595 8.81184 -71.7906 PRESSAVG: 79520 102.405 24.1995 -37.7853 71.5889 -6.67968 8.43775 -116.553 -39.0168 -10.2425 GPRESSAVG: 79520 100.883 20.0867 -31.9824 77.2972 -3.36384 2.25202 -115.75 -33.4176 -11.19 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79520 CPU: 208.41, 0.00255217/step Wall: 208.41, 0.00255217/step, 0.000198502 hours remaining, 204.035156 MB of memory in use. ENERGY: 79520 473.7823 1396.2871 1811.6514 75.1452 -248765.1364 26413.2641 99.4565 0.0000 21741.7155 -196753.8344 188.2197 -218495.5499 -196684.5575 187.4683 -21.9464 16.0027 533704.1009 28.4941 28.7763 PRESSURE: 79560 -95.1225 52.8477 33.6153 79.7046 -134.345 45.5242 39.955 51.1758 -66.6003 GPRESSURE: 79560 -59.2323 62.4731 73.3936 43.1009 -79.1892 36.7131 50.8686 28.9218 -55.8052 PRESSAVG: 79560 4.98604 -147.705 30.6545 -104.649 -92.4296 38.2294 15.9792 39.2881 28.6178 GPRESSAVG: 79560 0.572866 -144.082 26.1051 -107.305 -90.9832 43.3917 19.7899 31.0366 31.4971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79560 CPU: 208.512, 0.00255552/step Wall: 208.512, 0.00255552/step, 0.000170368 hours remaining, 204.035156 MB of memory in use. ENERGY: 79560 457.8004 1327.8833 1824.3163 78.3108 -248621.5585 26365.7797 96.7686 0.0000 21762.1127 -196708.5867 188.3963 -218470.6994 -196642.7756 188.1098 -98.6891 -64.7422 533365.8169 -19.6086 -19.6378 PRESSURE: 79600 56.8093 -37.3213 41.0953 -56.99 -100.874 71.9773 82.9181 73.6407 13.289 GPRESSURE: 79600 43.8346 -118.444 62.55 30.2407 -72.6753 41.6156 76.1665 49.4954 119.836 PRESSAVG: 79600 62.3267 71.1806 102.952 69.8204 -72.6978 20.805 115.056 27.0022 -36.4361 GPRESSAVG: 79600 62.3419 69.1211 98.7193 70.5877 -72.3984 20.6149 117.799 32.4001 -36.2174 TIMING: 79600 CPU: 208.614, 0.00254601/step Wall: 208.614, 0.00254601/step, 0.000141445 hours remaining, 204.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79600 488.8222 1345.7787 1815.5493 72.8079 -248799.6206 26464.2762 92.9226 0.0000 21718.2509 -196801.2128 188.0166 -218519.4638 -196734.0863 187.7159 -10.2586 30.3317 532946.9142 -15.6024 -15.4247 PRESSURE: 79640 60.178 5.81591 -20.7721 -40.6132 -81.8522 -143.54 147.126 -139.167 168.434 GPRESSURE: 79640 88.7022 27.7486 -7.78375 -99.3511 -64.5554 -157.343 176.814 -140.959 226.091 PRESSAVG: 79640 77.6498 -46.2541 -51.6656 -81.3394 23.4856 24.9825 61.3389 24.2834 74.6348 GPRESSAVG: 79640 80.2827 -43.0734 -55.8093 -74.4901 23.1727 26.519 64.5118 25.9553 72.5524 TIMING: 79640 CPU: 208.716, 0.00256024/step Wall: 208.716, 0.00256024/step, 0.000113788 hours remaining, 204.035156 MB of memory in use. ENERGY: 79640 454.4888 1397.9589 1804.3447 67.1370 -248840.6698 26583.5255 96.4741 0.0000 21562.6286 -196874.1122 186.6693 -218436.7408 -196807.6061 187.1851 48.9200 83.4126 533134.8180 58.5900 58.6693 PRESSURE: 79680 -80.0533 -109.164 -58.0272 -137.428 -62.1027 95.4221 128.694 108.525 -163.708 GPRESSURE: 79680 -65.7424 -115.474 -47.7568 -114.294 -27.1455 54.2659 93.7355 97.3076 -105.584 PRESSAVG: 79680 -62.9373 -76.3488 -9.55957 -115.95 -57.5872 -41.042 184.092 -35.2295 -24.9687 GPRESSAVG: 79680 -64.3919 -80.6331 -14.2243 -113.532 -57.1837 -43.3507 184.092 -37.8466 -22.4775 TIMING: 79680 CPU: 208.819, 0.00256718/step Wall: 208.819, 0.00256718/step, 8.55726e-05 hours remaining, 204.035156 MB of memory in use. ENERGY: 79680 453.8080 1358.0454 1807.3616 68.3534 -248818.1101 26458.6217 96.5797 0.0000 21709.6312 -196865.7093 187.9419 -218575.3405 -196797.9753 187.2947 -101.9546 -66.1573 533293.6898 -48.4977 -48.0177 PRESSURE: 79720 99.8846 -75.284 -163.472 -89.0993 -55.3517 -45.4999 -26.4653 -16.03 61.1667 GPRESSURE: 79720 169.024 -73.4573 -140.261 -118.455 -6.65271 -57.5308 -29.9307 -11.566 39.5625 PRESSAVG: 79720 29.5552 -15.6611 -130.735 -29.854 3.93562 -52.2812 40.4351 -27.6789 129.818 GPRESSAVG: 79720 33.0545 -14.8516 -113.736 -32.443 3.68206 -52.355 29.359 -29.8429 127.095 TIMING: 79720 CPU: 208.921, 0.00256093/step Wall: 208.921, 0.00256093/step, 5.69095e-05 hours remaining, 204.035156 MB of memory in use. ENERGY: 79720 480.9425 1352.2478 1801.7797 75.7130 -248852.7151 26545.1663 99.0549 0.0000 21635.6092 -196862.2017 187.3011 -218497.8109 -196796.3469 187.8912 35.2332 67.3112 533321.8836 54.4364 54.6105 PRESSURE: 79760 -38.0407 105.857 -53.0664 43.973 -184.09 -19.8523 -14.1358 -17.9843 -136.172 GPRESSURE: 79760 -35.7323 81.8183 -108.675 54.5595 -131.942 -50.4523 -9.10198 -74.9818 -80.3624 PRESSAVG: 79760 -6.27208 15.0753 -13.7481 -21.2753 -131.446 -49.801 66.5352 -35.8609 35.7859 GPRESSAVG: 79760 -9.8819 13.8596 -23.4552 -24.2793 -126.452 -46.7626 76.8793 -41.4379 35.0317 TIMING: 79760 CPU: 209.024, 0.00256004/step Wall: 209.024, 0.00256004/step, 2.84449e-05 hours remaining, 204.035156 MB of memory in use. ENERGY: 79760 454.1453 1346.4481 1805.1432 75.1500 -248716.3579 26389.0505 92.6689 0.0000 21700.3186 -196853.4334 187.8613 -218553.7520 -196787.1756 187.8542 -119.4343 -82.6791 533703.2865 -33.9775 -33.7674 PRESSURE: 79800 36.3224 -33.1074 46.4631 -93.5283 4.81385 -30.9345 56.0157 -35.9093 63.6465 GPRESSURE: 79800 109.147 -38.2985 -52.1768 -146.745 23.1017 -66.2405 97.4343 -48.686 72.0973 PRESSAVG: 79800 79.0858 -26.5238 -23.2325 -78.3286 -64.2028 15.3792 -0.573939 11.6917 -6.12204 GPRESSAVG: 79800 83.6526 -20.6586 -29.3904 -83.1181 -70.2509 3.13632 4.22765 26.7662 -5.44942 TIMING: 79800 CPU: 209.126, 0.00255807/step Wall: 209.126, 0.00255808/step, 0 hours remaining, 204.035156 MB of memory in use. ENERGY: 79800 465.1375 1397.7002 1781.6255 67.8508 -248850.4247 26495.7226 93.3811 0.0000 21680.7909 -196868.2160 187.6923 -218549.0070 -196804.6337 187.6383 34.9276 68.1152 533275.9198 2.9204 2.6508 TCL: Setting parameter langevintemp to 192 TCL: Setting parameter langevinpistontemp to 192 TCL: Running for 600 steps PRESSURE: 79800 35.4459 -32.0902 47.7769 -92.5114 3.30771 -34.1505 57.3295 -39.1259 63.4149 GPRESSURE: 79800 109.138 -38.3782 -52.0103 -146.825 22.6555 -65.9693 97.6009 -48.4154 71.492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 79800 465.1375 1397.7002 1781.6255 67.8508 -248850.4255 26495.7227 93.3811 0.0000 21680.1442 -196868.8635 187.6867 -218549.0077 -196801.9915 187.6867 34.0562 67.7617 533275.9198 34.0562 67.7617 PRESSURE: 79840 44.1962 -38.2491 53.1282 -50.3705 21.7142 -7.76693 83.7322 -13.8822 -30.3146 GPRESSURE: 79840 82.9474 -77.5929 42.4356 -45.2298 20.7755 19.7898 64.5027 -80.963 37.8557 PRESSAVG: 79840 7.61323 -124.35 52.1347 -165.12 58.33 -33.2055 81.069 -35.8274 -16.5117 GPRESSAVG: 79840 7.9831 -126.859 64.8692 -163.099 60.8829 -20.1584 69.9062 -43.891 -18.4701 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79840 CPU: 209.235, 0.00256708/step Wall: 209.235, 0.00256708/step, 0.000399323 hours remaining, 204.039062 MB of memory in use. ENERGY: 79840 477.9617 1356.7461 1806.5896 73.2649 -248868.5866 26559.9306 91.5461 0.0000 21622.9341 -196879.6137 187.1914 -218502.5477 -196815.6249 187.3883 11.8653 47.1929 533439.2911 16.4772 16.7986 PRESSURE: 79880 -31.2994 -35.1983 -86.3078 52.5514 101.622 47.9913 -32.579 17.4752 -74.0554 GPRESSURE: 79880 9.10249 20.3307 -28.9616 43.8575 99.2469 4.35124 -32.4758 48.8347 -18.1039 PRESSAVG: 79880 -7.99798 -91.3619 -90.3322 -48.8784 -41.303 20.5154 -59.7418 6.85835 -41.4427 GPRESSAVG: 79880 -7.2824 -95.5837 -98.1147 -45.6729 -44.0595 17.9773 -53.07 8.25478 -39.2966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79880 CPU: 209.337, 0.00255149/step Wall: 209.337, 0.00255149/step, 0.000368548 hours remaining, 204.039062 MB of memory in use. ENERGY: 79880 458.4028 1337.1653 1799.4610 68.9205 -248727.2041 26468.2365 96.3808 0.0000 21663.3452 -196835.2920 187.5412 -218498.6372 -196766.5690 188.1163 -1.2443 30.0818 533789.6772 -30.2479 -30.2128 PRESSURE: 79920 -62.7321 -64.4738 14.8525 9.2666 -69.5629 25.6792 96.4472 -3.36242 -54.1664 GPRESSURE: 79920 -41.3779 60.3793 -29.5417 16.4927 -26.5308 -31.562 118.839 9.5268 -6.44458 PRESSAVG: 79920 -98.2294 -39.0205 8.14041 48.7991 69.41 58.8158 85.4831 17.8997 1.34404 GPRESSAVG: 79920 -101.707 -31.0746 11.8081 41.2406 72.6717 60.6876 75.9752 20.5243 2.13019 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79920 CPU: 209.439, 0.0025531/step Wall: 209.439, 0.0025531/step, 0.000340413 hours remaining, 204.039062 MB of memory in use. ENERGY: 79920 456.0852 1373.9218 1806.6370 79.1272 -248838.6738 26388.9499 98.8037 0.0000 21791.2238 -196843.9251 188.6483 -218635.1489 -196777.2369 187.8116 -62.1538 -24.7844 533945.2364 -9.1584 -8.9682 PRESSURE: 79960 -108.114 -118.12 78.1376 -76.9593 -2.1438 -49.392 130.701 -11.1119 69.6547 GPRESSURE: 79960 -84.3976 -86.912 113.997 -49.1704 31.3415 -53.0393 118.363 -39.1194 114.165 PRESSAVG: 79960 62.2522 -102.635 -27.3177 -41.5451 -68.3037 -41.4621 35.9052 -29.8816 51.0732 GPRESSAVG: 79960 61.0981 -95.0813 -25.5532 -41.6218 -64.1216 -41.563 45.4617 -35.0985 47.433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79960 CPU: 209.542, 0.00256595/step Wall: 209.542, 0.00256595/step, 0.000313617 hours remaining, 204.039062 MB of memory in use. ENERGY: 79960 479.1420 1358.8041 1782.4147 73.1386 -248747.0805 26415.8869 83.0931 0.0000 21746.9030 -196807.6982 188.2646 -218554.6012 -196744.5012 188.3385 -13.5342 20.3696 533464.5104 15.0072 14.8032 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 -172.139 47.1432 35.142 83.9948 -251.288 37.5822 111.837 105.615 131.099 GPRESSURE: 80000 -113.892 -4.96398 57.5408 117.27 -256.769 25.5394 88.5013 120.143 187.444 PRESSAVG: 80000 -77.1633 -27.2326 -27.4027 18.0667 -93.3752 17.5344 29.6783 73.9169 144.575 GPRESSAVG: 80000 -74.1366 -34.9036 -30.6302 23.3894 -98.918 9.45426 24.0339 79.0876 147.549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80000 CPU: 209.681, 0.00348638/step Wall: 209.681, 0.00348637/step, 0.000387375 hours remaining, 204.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 460.4850 1382.4052 1787.9581 71.9228 -248475.0948 26368.5544 83.6876 0.0000 21544.3633 -196775.7184 186.5112 -218320.0818 -196713.4981 188.0529 -97.4429 -61.0722 533457.2947 -8.6544 -8.5020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 PRESSURE: 80040 -40.9523 43.3505 64.771 78.0368 -134.686 -38.2163 164.628 -16.1275 -66.1675 GPRESSURE: 80040 9.35469 57.4715 27.1096 118.674 -113.369 23.2499 151.698 -5.52243 -32.2191 PRESSAVG: 80040 10.303 -14.3725 70.8874 9.54864 -4.44659 -9.49359 157.966 34.3716 54.0818 GPRESSAVG: 80040 10.4548 -15.0683 74.7848 11.0083 -6.30965 -6.51998 160.002 30.1078 56.2038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80040 CPU: 209.786, 0.00261712/step Wall: 209.786, 0.00261712/step, 0.000261712 hours remaining, 204.039062 MB of memory in use. ENERGY: 80040 441.4573 1387.2547 1808.9374 79.8669 -248462.1199 26274.5438 88.6109 0.0000 21633.9407 -196747.5082 187.2867 -218381.4489 -196679.8913 188.0640 -80.6019 -45.4110 533232.2030 19.9794 20.1163 PRESSURE: 80080 5.33058 55.7277 95.1715 150.985 -114.391 99.5237 260.45 89.0564 -16.4619 GPRESSURE: 80080 55.559 28.5868 133.955 199.347 -104.887 57.8973 214.454 80.4213 42.7765 PRESSAVG: 80080 45.3941 64.0455 78.2876 139.402 -134.438 -14.0824 214.143 -4.50902 47.2775 GPRESSAVG: 80080 46.0292 50.0885 79.875 146.322 -137.655 -13.6828 206.999 -4.67326 50.4716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80080 CPU: 209.888, 0.00256414/step Wall: 209.888, 0.00256414/step, 0.000227924 hours remaining, 204.039062 MB of memory in use. ENERGY: 80080 472.1959 1367.9432 1821.3136 76.4612 -248596.8233 26406.1631 94.4853 0.0000 21628.2095 -196730.0515 187.2371 -218358.2610 -196661.6780 187.5914 -41.8409 -2.1839 533000.8682 -13.9221 -13.7179 PRESSURE: 80120 -35.4233 -179.227 69.9193 -108.075 -133.545 -4.19407 193.441 -50.1349 -143.374 GPRESSURE: 80120 26.8149 -168.543 73.2009 -91.2582 -94.925 41.7835 206.433 -77.1685 -130.459 PRESSAVG: 80120 80.7372 -133.39 -4.39979 -49.2551 -73.3905 47.8237 153.747 12.9972 82.0623 GPRESSAVG: 80120 78.2446 -131.212 -8.92183 -56.1973 -65.5284 53.7097 156.145 6.87742 75.6571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80120 CPU: 209.991, 0.00257205/step Wall: 209.991, 0.00257205/step, 0.000200048 hours remaining, 204.039062 MB of memory in use. ENERGY: 80120 455.1454 1384.0310 1790.4160 69.7097 -248609.5961 26306.1214 94.0216 0.0000 21803.0625 -196707.0884 188.7508 -218510.1509 -196642.2195 188.0250 -104.1140 -66.1895 533527.4954 29.8030 29.4578 PRESSURE: 80160 -116.925 121.049 -37.8293 148.103 -191.451 91.7082 32.3609 95.7875 -272.145 GPRESSURE: 80160 -55.8939 203.22 -86.2549 97.0461 -196.966 139.553 51.1713 108.752 -214.589 PRESSAVG: 80160 -29.9386 71.8888 18.3783 124.606 21.4922 -9.69611 98.9403 -34.8082 -38.9193 GPRESSAVG: 80160 -29.1616 84.55 19.9014 126.167 16.4365 -10.447 99.9676 -28.6569 -35.1141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80160 CPU: 210.094, 0.00256416/step Wall: 210.094, 0.00256416/step, 0.000170944 hours remaining, 204.039062 MB of memory in use. ENERGY: 80160 461.1360 1376.8248 1808.4028 74.8335 -248622.8512 26362.9226 94.9835 0.0000 21741.4193 -196702.3288 188.2171 -218443.7481 -196637.8955 188.3818 -193.5071 -155.8161 533687.6535 -15.7886 -15.9464 LDB: ============= START OF LOAD BALANCING ============== 213.671 LDB: ============== END OF LOAD BALANCING =============== 213.671 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.673 PRESSURE: 80200 7.04659 1.34331 -16.0471 -39.7468 -60.6601 5.22317 12.6291 0.423296 -93.4081 GPRESSURE: 80200 12.2408 31.9726 -37.4065 -16.8924 -14.6768 83.8964 2.33476 109.342 -48.641 PRESSAVG: 80200 44.3837 -22.343 -3.1276 -32.7602 -25.9815 8.68065 63.2132 20.035 -54.6736 GPRESSAVG: 80200 40.0432 -17.8661 -6.06522 -36.1706 -22.9878 6.1467 65.7856 25.8382 -53.0033 TIMING: 80200 CPU: 210.199, 0.00262609/step Wall: 210.199, 0.00262609/step, 0.000145894 hours remaining, 204.742188 MB of memory in use. ENERGY: 80200 456.9849 1391.4222 1805.7359 72.7675 -248745.6067 26439.8509 94.0273 0.0000 21820.5014 -196664.3166 188.9018 -218484.8180 -196598.5438 187.8396 -49.0072 -17.0257 533092.1372 -12.0905 -11.9827 PRESSURE: 80240 -38.0038 -32.8625 -95.5377 -96.3377 -10.754 128.514 -88.2951 22.446 -47.7793 GPRESSURE: 80240 -21.3763 24.215 -11.8865 -62.0941 49.7615 96.7041 -152.803 31.2518 -11.8008 PRESSAVG: 80240 -44.8187 69.8136 -5.47206 10.8997 -35.901 87.9896 1.08287 26.6395 56.1713 GPRESSAVG: 80240 -40.302 66.7986 -2.9737 4.95253 -37.9006 84.4956 -4.62511 22.0867 53.3551 TIMING: 80240 CPU: 210.302, 0.00256689/step Wall: 210.302, 0.00256689/step, 0.000114084 hours remaining, 204.984375 MB of memory in use. ENERGY: 80240 461.0263 1391.6832 1810.1625 75.1874 -248680.2217 26517.3202 93.0574 0.0000 21652.7210 -196679.0636 187.4493 -218331.7846 -196612.0989 187.4580 -32.1790 5.5282 533862.9135 -8.1828 -8.2825 LDB: ============= START OF LOAD BALANCING ============== 213.931 LDB: Largest compute 5788 load 0.018392 is 15.5% of average load 0.118719 LDB: Average compute 0.001354 is 1.1% of average load 0.118719 LDB: TIME 213.934 LOAD: AVG 0.118719 MAX 0.168154 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 205.039 MB LDB: TIME 213.935 LOAD: AVG 0.118719 MAX 0.168154 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.039 MB LDB: TIME 213.935 LOAD: AVG 0.118719 MAX 0.168154 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.039 MB LDB: ============== END OF LOAD BALANCING =============== 213.937 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.941 PRESSURE: 80280 -315.143 -67.9896 -137.644 -85.2581 6.65279 263.605 -120.45 174.493 104.778 GPRESSURE: 80280 -281.857 -70.6173 -79.7346 -58.3006 30.556 265.724 -146.059 206.747 158.831 PRESSAVG: 80280 -98.8994 -18.0779 6.03553 -54.7492 40.8447 139.614 18.8039 34.2661 12.3218 GPRESSAVG: 80280 -98.9161 -16.4816 15.5758 -59.5471 43.2326 142.128 16.7339 35.3208 8.41515 TIMING: 80280 CPU: 210.416, 0.00285575/step Wall: 210.416, 0.00285575/step, 9.51917e-05 hours remaining, 204.894531 MB of memory in use. ENERGY: 80280 459.4405 1402.3614 1804.3723 72.1110 -248503.8106 26182.2326 88.8070 0.0000 21871.0064 -196623.4792 189.3390 -218494.4856 -196560.1840 188.3060 -67.9038 -30.8231 533642.8166 -15.2443 -15.7561 PRESSURE: 80320 -212.689 60.9761 223.902 41.8194 -1.50058 37.6427 214.465 2.06158 -57.9492 GPRESSURE: 80320 -179.72 -35.623 250.973 113.724 61.7939 18.6644 168.062 -9.98633 -44.0641 PRESSAVG: 80320 -49.8774 -25.351 11.023 -46.3529 91.1714 133.614 25.722 77.385 104.47 GPRESSAVG: 80320 -47.5419 -34.9366 2.65192 -35.2885 87.7969 122.911 33.7374 81.228 104.732 TIMING: 80320 CPU: 210.519, 0.00257422/step Wall: 210.519, 0.00257422/step, 5.72049e-05 hours remaining, 204.894531 MB of memory in use. ENERGY: 80320 462.2786 1414.6204 1788.3472 68.3979 -248648.8078 26421.1906 89.8068 0.0000 21782.9547 -196621.2115 188.5767 -218404.1663 -196557.5096 188.6925 -90.7130 -53.9966 533530.9322 48.5880 48.3291 PRESSURE: 80360 248.14 67.7288 147.118 72.0065 80.1646 -64.7341 64.6081 -81.4131 73.522 GPRESSURE: 80360 256.048 25.4435 167.594 150.356 148.822 7.62293 53.2555 -96.4479 96.5985 PRESSAVG: 80360 -9.84368 -9.81628 37.6676 -25.3749 7.70571 33.5179 -21.6124 3.1118 -13.2276 GPRESSAVG: 80360 -14.8846 -5.67624 44.2344 -23.8195 12.3649 44.1579 -25.6372 -1.80049 -13.04 TIMING: 80360 CPU: 210.621, 0.0025612/step Wall: 210.621, 0.0025612/step, 2.84577e-05 hours remaining, 204.894531 MB of memory in use. ENERGY: 80360 440.1212 1370.1616 1825.8850 78.3667 -248884.4581 26716.7095 89.1906 0.0000 21751.8019 -196612.2216 188.3070 -218364.0236 -196548.6004 188.4925 133.9422 167.1561 532982.5208 -5.1218 -5.1866 PRESSURE: 80400 -84.3344 -104.518 15.7416 -123.665 -123.502 186.479 -7.19748 197.048 -164.331 GPRESSURE: 80400 -39.2105 -108.894 8.03353 -135.606 -53.1749 114.316 -43.8961 193.963 -164.322 PRESSAVG: 80400 -2.25286 47.178 89.0412 48.4248 68.611 -36.572 28.2507 -33.1024 -51.955 GPRESSAVG: 80400 -5.62711 52.0814 75.2211 45.8096 66.1598 -33.6082 34.9011 -29.9337 -46.0301 TIMING: 80400 CPU: 210.723, 0.00255405/step Wall: 210.723, 0.00255405/step, 0 hours remaining, 204.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80400 450.4772 1376.9022 1803.6600 62.7672 -248310.3327 26286.6697 86.4983 0.0000 21680.1558 -196563.2022 187.6868 -218243.3580 -196501.6932 188.0563 -124.0557 -85.5692 533493.2418 4.8010 4.8342 TCL: Setting parameter langevintemp to 193 TCL: Setting parameter langevinpistontemp to 193 TCL: Running for 600 steps PRESSURE: 80400 -83.8739 -105.364 16.0138 -124.511 -125.943 187.607 -6.92532 198.176 -161.339 GPRESSURE: 80400 -39.1638 -108.676 7.48919 -135.388 -53.3471 114.403 -44.4405 194.05 -165.022 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 450.4772 1376.9022 1803.6600 62.7672 -248310.3325 26286.6697 86.4983 0.0000 21679.5040 -196563.8539 187.6811 -218243.3579 -196499.4242 187.6811 -123.7187 -85.8443 533493.2418 -123.7187 -85.8443 PRESSURE: 80440 -70.4384 106.073 -38.3075 71.8543 -130.596 -43.644 -27.8384 -55.6321 199.974 GPRESSURE: 80440 -34.2771 122.714 -102.31 2.04728 -75.3192 -22.1036 -13.6661 -30.6805 227.533 PRESSAVG: 80440 25.2865 -14.6495 -24.9919 -51.5442 -46.6725 -6.20271 -33.021 -14.4294 -20.1543 GPRESSAVG: 80440 30.7205 -17.6448 -17.0126 -47.2261 -51.2525 -5.6449 -44.8153 -17.3976 -20.1955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80440 CPU: 210.832, 0.00256555/step Wall: 210.832, 0.00256555/step, 0.000399086 hours remaining, 204.945312 MB of memory in use. ENERGY: 80440 467.2383 1362.9581 1814.1384 73.4342 -248339.4879 26410.2738 86.2109 0.0000 21618.3129 -196506.9214 187.1514 -218125.2343 -196442.5269 188.4733 -0.3538 39.3122 533300.8092 -13.8468 -13.5758 PRESSURE: 80480 -22.798 82.4947 14.0198 107.731 -160.836 -16.0605 -6.63555 -19.4169 158.723 GPRESSURE: 80480 14.994 85.1851 9.64823 87.2705 -127.013 -24.0187 -16.3748 24.9109 202.322 PRESSAVG: 80480 4.83556 63.2566 62.8036 60.1736 -82.9443 -32.1848 58.9986 -44.5847 169.223 GPRESSAVG: 80480 6.815 60.475 51.8994 54.7237 -86.2496 -28.0353 63.4681 -50.6328 170.602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80480 CPU: 210.934, 0.00256428/step Wall: 210.934, 0.00256428/step, 0.000370397 hours remaining, 204.945312 MB of memory in use. ENERGY: 80480 455.2147 1380.9982 1826.6623 64.3762 -248245.3934 26308.1993 90.1959 0.0000 21589.1143 -196530.6325 186.8986 -218119.7468 -196460.5231 188.3286 -8.3037 30.1012 533012.0997 30.3715 30.3893 PRESSURE: 80520 -178.027 0.29011 5.98562 -1.02644 -46.1465 24.1608 -43.6723 3.84069 49.6756 GPRESSURE: 80520 -97.956 -24.9808 4.8237 -49.6228 -36.9831 79.3113 -52.8944 40.5544 56.1424 PRESSAVG: 80520 -77.9348 -28.4742 -23.1684 -10.8046 -59.7219 22.2721 -59.7215 13.0943 47.6509 GPRESSAVG: 80520 -80.2983 -27.1002 -14.0231 -7.88537 -51.2668 19.2971 -60.6744 15.2841 41.8598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80520 CPU: 211.037, 0.00256664/step Wall: 211.037, 0.00256664/step, 0.000342219 hours remaining, 204.945312 MB of memory in use. ENERGY: 80520 449.6275 1398.7138 1805.7846 78.9809 -248462.0681 26297.9664 97.6538 0.0000 21828.1573 -196505.1838 188.9680 -218333.3411 -196440.6140 188.8712 -58.1659 -26.2656 533050.3790 -30.0019 -29.9018 PRESSURE: 80560 -103.377 -116.588 46.3091 -126.708 -293.81 -4.76855 -12.9428 -2.57309 107.298 GPRESSURE: 80560 -68.0319 -104.235 -2.14328 -130.985 -259.258 -24.5593 -26.6748 -15.3438 150.898 PRESSAVG: 80560 78.8406 -16.6352 50.8158 -31.3521 -194.279 11.4037 -12.957 -2.73014 111.319 GPRESSAVG: 80560 77.0136 -18.2692 53.6065 -26.9515 -195.163 11.5133 -18.8527 1.53624 114.495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80560 CPU: 211.139, 0.00255563/step Wall: 211.139, 0.00255563/step, 0.000312355 hours remaining, 204.945312 MB of memory in use. ENERGY: 80560 440.2550 1389.1354 1803.0435 73.9907 -248175.7089 26089.5589 98.0633 0.0000 21817.9817 -196463.6803 188.8799 -218281.6620 -196398.0837 188.7654 -96.6296 -58.7970 532918.8883 -1.3733 -1.2181 PRESSURE: 80600 97.8797 -37.8961 -202.544 60.7255 125.157 -40.5091 -236.127 1.8439 -10.5461 GPRESSURE: 80600 152.063 48.8811 -131.728 1.97143 154.996 -67.8059 -246.08 44.0465 16.3177 PRESSAVG: 80600 19.623 -100.004 8.9879 -59.1151 -39.9513 93.4495 -27.383 121.941 96.3709 GPRESSAVG: 80600 20.9729 -104.893 4.28819 -55.1109 -38.5729 94.3226 -19.0604 120.993 94.1603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80600 CPU: 211.242, 0.00257512/step Wall: 211.242, 0.00257512/step, 0.000286124 hours remaining, 204.945312 MB of memory in use. ENERGY: 80600 458.3745 1394.6635 1795.5995 73.3470 -248316.7626 26206.3430 99.2954 0.0000 21797.2540 -196491.8855 188.7005 -218289.1396 -196427.2970 188.9712 70.8302 107.7924 533104.2068 25.3475 25.5201 PRESSURE: 80640 108.168 -120.412 107.888 18.1997 -320.838 -58.5022 115.753 -21.8577 -147.365 GPRESSURE: 80640 155.925 -156.319 20.4617 69.0805 -312.462 -61.5211 213.177 -41.6393 -90.6616 PRESSAVG: 80640 170.726 -18.9816 -4.21985 107.431 -149.46 -15.9319 -25.7827 26.3111 -82.1637 GPRESSAVG: 80640 169.566 -23.0036 -3.42867 108.67 -147.831 -22.2791 -24.2497 20.7689 -83.07 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80640 CPU: 211.345, 0.00256166/step Wall: 211.345, 0.00256166/step, 0.000256166 hours remaining, 204.945312 MB of memory in use. ENERGY: 80640 485.8782 1390.5483 1815.6767 78.7212 -248228.6821 26177.9550 100.2134 0.0000 21691.2660 -196488.4232 187.7830 -218179.6892 -196424.8171 188.3818 -120.0118 -82.3998 533500.1824 -20.2992 -20.4452 PRESSURE: 80680 437.516 -45.2754 70.8004 23.4545 -23.2177 -82.5076 90.3177 -61.5002 189.049 GPRESSURE: 80680 491.587 -54.1099 80.1658 16.0946 27.5783 -91.6823 149.273 -41.5599 200.158 PRESSAVG: 80680 196.498 -87.1232 54.8676 9.24993 -67.6947 -42.5389 75.4249 -17.4864 -65.6258 GPRESSAVG: 80680 196.369 -78.6226 52.3368 4.81471 -71.6124 -41.6109 71.559 -13.4294 -62.0882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80680 CPU: 211.447, 0.00254818/step Wall: 211.447, 0.00254818/step, 0.000226505 hours remaining, 204.945312 MB of memory in use. ENERGY: 80680 449.5941 1363.6422 1828.8012 75.9530 -248709.6643 26679.6874 90.9458 0.0000 21790.7075 -196430.3332 188.6438 -218221.0407 -196366.3176 188.0086 201.1159 239.7746 532700.6612 21.0592 20.8896 PRESSURE: 80720 -185.569 -57.1655 201.246 -7.30731 -229.207 121.275 197.259 118.772 -142.783 GPRESSURE: 80720 -143.977 12.0941 231.446 49.1838 -218.144 171.049 150.695 123.573 -90.8593 PRESSAVG: 80720 93.1144 -55.2621 109.545 -2.24889 -30.5615 -25.38 112.656 -6.52591 -14.3449 GPRESSAVG: 80720 96.1431 -57.3453 114.13 -1.2311 -31.4838 -27.7066 111.849 -1.779 -16.2806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80720 CPU: 211.549, 0.00254813/step Wall: 211.549, 0.00254813/step, 0.000198188 hours remaining, 204.945312 MB of memory in use. ENERGY: 80720 476.6035 1381.4194 1811.9620 70.2211 -248244.2308 26145.6764 90.6653 0.0000 21865.1331 -196402.5499 189.2881 -218267.6830 -196333.8893 189.1836 -185.8528 -150.9934 533627.2705 16.0693 16.1262 PRESSURE: 80760 -269.846 119.198 -54.9016 179.342 160.626 -58.3876 -39.2055 -122.031 23.5218 GPRESSURE: 80760 -241.785 131.226 -59.8032 99.2608 232.245 -126.453 -74.6978 -113.497 24.6991 PRESSAVG: 80760 -25.9684 -41.7675 42.9364 19.7639 7.22557 -8.77096 46.3011 -43.6787 29.9396 GPRESSAVG: 80760 -29.6202 -39.1518 40.333 15.7605 10.3242 -5.6892 47.1996 -43.1864 30.0193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80760 CPU: 211.651, 0.00255569/step Wall: 211.651, 0.00255569/step, 0.000170379 hours remaining, 204.945312 MB of memory in use. ENERGY: 80760 474.2280 1369.8785 1786.5952 85.3109 -248446.9734 26364.2364 93.9715 0.0000 21921.4934 -196351.2594 189.7761 -218272.7528 -196286.3121 189.0070 -28.5663 5.0530 533189.3653 3.7323 3.5744 PRESSURE: 80800 -93.2851 113.178 -63.1331 69.1593 -59.2334 170.689 -27.9824 112.921 -57.1856 GPRESSURE: 80800 -91.4805 167.155 -91.65 93.9294 -76.0191 141.082 -68.0428 154.578 61.6857 PRESSAVG: 80800 62.4234 -24.5703 -53.6521 3.28697 23.1001 74.3715 -17.4445 4.46331 -56.3193 GPRESSAVG: 80800 62.9278 -29.1235 -50.8426 11.1233 23.5392 75.0353 -24.2888 1.12774 -57.8126 TIMING: 80800 CPU: 211.753, 0.00254389/step Wall: 211.753, 0.00254389/step, 0.000141327 hours remaining, 204.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80800 433.4458 1390.8739 1793.3970 75.3176 -248021.3170 26141.8340 90.6417 0.0000 21809.6432 -196286.1638 188.8078 -218095.8069 -196218.7001 189.1282 -69.9014 -35.2713 533322.9661 9.7347 9.5514 PRESSURE: 80840 129.126 56.9583 14.7754 -88.254 -58.8192 35.2738 45.0335 0.323646 -122.108 GPRESSURE: 80840 140.904 62.2082 94.0897 -67.0672 -9.1533 -11.4931 57.6961 40.8568 -80.1217 PRESSAVG: 80840 38.0165 42.5052 -25.5818 -51.6528 -65.5468 84.4073 1.34353 38.0275 98.5089 GPRESSAVG: 80840 32.4056 51.2449 -29.0958 -57.1628 -66.7771 81.1778 11.4334 42.214 105.551 TIMING: 80840 CPU: 211.855, 0.00256423/step Wall: 211.855, 0.00256423/step, 0.000113966 hours remaining, 204.945312 MB of memory in use. ENERGY: 80840 472.8426 1346.6781 1815.6964 78.3341 -248289.9213 26346.5357 89.1376 0.0000 21838.3159 -196302.3810 189.0560 -218140.6969 -196237.0300 188.7996 -17.2672 17.2095 533569.7432 23.6595 23.7265 PRESSURE: 80880 -102.954 -93.2955 -5.56784 -187.917 -22.9963 28.8155 26.8685 69.8467 160.326 GPRESSURE: 80880 -74.4719 -77.8844 2.49964 -109.916 12.5542 29.6263 57.72 60.9005 206.247 PRESSAVG: 80880 -104.048 35.5149 15.1361 -107.587 71.9044 61.6652 50.9339 55.8971 -101.885 GPRESSAVG: 80880 -100.369 29.0669 17.2995 -114.655 69.4291 73.8338 43.8091 45.5972 -104.647 TIMING: 80880 CPU: 211.957, 0.00254913/step Wall: 211.957, 0.00254913/step, 8.49709e-05 hours remaining, 204.945312 MB of memory in use. ENERGY: 80880 448.8588 1396.0628 1810.6949 75.9514 -248303.9245 26327.4702 96.9247 0.0000 21859.4364 -196288.5254 189.2388 -218147.9617 -196220.4231 189.1538 11.4585 48.1097 533365.6092 -44.6761 -45.1956 PRESSURE: 80920 -67.8682 -128.759 23.7781 -144.307 -199.028 -84.0039 32.4891 -17.1441 -433.932 GPRESSURE: 80920 -46.8778 -106.853 -22.9632 -146.303 -151.545 -69.6109 89.9094 -54.6154 -388.529 PRESSAVG: 80920 87.2547 -71.8877 25.175 -121.993 -23.4695 -0.360743 32.9858 65.1148 3.38055 GPRESSAVG: 80920 86.9094 -69.6906 22.6567 -117.858 -21.0558 -12.9104 34.8517 74.4907 1.92326 TIMING: 80920 CPU: 212.059, 0.00256022/step Wall: 212.059, 0.00256022/step, 5.68938e-05 hours remaining, 204.945312 MB of memory in use. ENERGY: 80920 448.8688 1377.6870 1812.0572 64.5035 -247827.6754 25911.0924 96.8077 0.0000 21869.2306 -196247.4282 189.3236 -218116.6588 -196178.3800 188.8952 -233.6095 -195.6505 533228.9937 22.3886 22.5923 PRESSURE: 80960 -48.2654 12.529 -120.679 29.4265 36.9712 -65.6305 -83.6078 -20.1263 -113.896 GPRESSURE: 80960 -12.2693 31.3799 -138.5 16.22 56.6013 -66.5763 2.80282 -25.2805 -56.2052 PRESSAVG: 80960 42.3031 -66.6052 -35.942 -50.0359 6.77877 -55.6211 -4.42256 3.04244 -72.8766 GPRESSAVG: 80960 46.8861 -62.7318 -31.9272 -62.6705 4.78573 -54.7896 0.815773 1.66686 -76.1243 TIMING: 80960 CPU: 212.162, 0.0025545/step Wall: 212.162, 0.0025545/step, 2.83834e-05 hours remaining, 204.945312 MB of memory in use. ENERGY: 80960 452.8204 1396.6014 1811.5684 69.1610 -248215.1049 26324.3284 104.0220 0.0000 21816.6427 -196239.9608 188.8684 -218056.6035 -196176.5386 188.7676 -41.7301 -3.9577 532941.4752 -7.9316 -8.1508 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES PRESSURE: 81000 -158.134 -140.743 12.5453 -113.997 -250.996 8.39178 94.359 18.7594 -130.706 GPRESSURE: 81000 -139.5 -151.456 -34.3186 -85.0428 -180.189 -0.197368 148.7 2.41652 -112.445 PRESSAVG: 81000 -43.4648 -0.993534 -107.618 21.456 38.5466 -3.04153 -49.1978 21.4832 -2.57346 GPRESSAVG: 81000 -48.1314 -15.5768 -112.538 38.2167 39.9842 -7.95351 -47.3342 20.556 0.471703 TIMING: 81000 CPU: 212.277, 0.00288035/step Wall: 212.277, 0.00288035/step, 0 hours remaining, 204.945312 MB of memory in use. ENERGY: 81000 463.6438 1401.7368 1793.2642 79.1519 -248086.2425 26082.7329 104.1258 0.0000 21945.4362 -196216.1508 189.9833 -218161.5870 -196147.2875 189.6782 -179.9452 -144.0448 533741.3298 -2.4972 -2.5585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 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 -157.222 -142.103 10.5316 -115.357 -250.382 7.93585 92.3453 18.3036 -129.717 GPRESSURE: 81000 -139.353 -152.333 -34.4244 -85.9195 -180.382 0.0563943 148.594 2.67035 -111.923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 81000 463.6438 1401.7368 1793.2642 79.1519 -248086.2418 26082.7330 104.1258 0.0000 21944.7742 -196216.8121 189.9776 -218161.5863 -196150.7340 189.9776 -179.1072 -143.8862 533741.3298 -179.1072 -143.8862 PRESSURE: 81040 -208.076 -27.8248 -38.0042 6.52625 -138.154 35.5504 68.4648 -36.7141 -105.994 GPRESSURE: 81040 -207.054 -42.4117 -96.4872 -5.48361 -119.034 80.1757 132.166 -32.8542 -18.8035 PRESSAVG: 81040 35.5548 -111.827 -43.0747 -81.2668 -25.4633 18.2726 51.0433 -19.416 -47.0012 GPRESSAVG: 81040 33.8492 -103.048 -38.2796 -87.8353 -23.4234 23.6268 49.5544 -20.2378 -48.4111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81040 CPU: 212.392, 0.00256234/step Wall: 212.392, 0.00256234/step, 0.000398587 hours remaining, 204.945312 MB of memory in use. ENERGY: 81040 464.0408 1375.2865 1807.4741 69.8984 -248083.2537 26118.5569 94.8071 0.0000 22013.4937 -196139.6963 190.5725 -218153.1899 -196074.9314 190.2663 -150.7409 -114.9636 533179.8182 -12.3032 -12.6618 PRESSURE: 81080 255.23 41.4283 59.0448 91.2561 217.542 -15.0456 148.837 -97.1892 -50.3293 GPRESSURE: 81080 281.019 61.9732 94.8804 89.2732 233.189 -53.4475 94.556 -84.9779 23.1974 PRESSAVG: 81080 39.9093 -52.161 28.8455 -23.8782 64.3555 34.9722 123.092 -49.1272 -27.3 GPRESSAVG: 81080 43.4871 -58.3002 25.84 -20.0304 59.1109 41.7455 119.962 -54.7611 -25.987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81080 CPU: 212.494, 0.00255486/step Wall: 212.494, 0.00255486/step, 0.000369035 hours remaining, 204.945312 MB of memory in use. ENERGY: 81080 457.4596 1361.7743 1798.3808 70.4970 -248169.2006 26444.8165 91.9999 0.0000 21867.5325 -196076.7400 189.3089 -217944.2725 -196015.6464 189.8946 140.8143 179.1349 532692.4443 25.6550 25.5370 PRESSURE: 81120 -91.4191 -11.067 108.639 74.4887 -39.5632 70.1498 155.444 6.05922 -311.827 GPRESSURE: 81120 -110.554 0.861738 157.328 34.8755 14.7535 88.0039 135.995 -34.9862 -232.086 PRESSAVG: 81120 -15.0994 22.6998 108.802 100.677 61.8679 32.1096 184.671 -43.7903 -26.8306 GPRESSAVG: 81120 -13.606 25.531 113.267 98.4274 67.4147 26.72 176.283 -36.266 -32.7895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81120 CPU: 212.596, 0.00255737/step Wall: 212.596, 0.00255737/step, 0.000340982 hours remaining, 204.945312 MB of memory in use. ENERGY: 81120 469.6028 1363.4636 1823.5822 73.2021 -247822.0858 25996.2895 90.0950 0.0000 21966.5204 -196039.3302 190.1659 -218005.8507 -195970.8170 189.5316 -147.6033 -109.2954 534041.5731 6.6460 7.0064 PRESSURE: 81160 63.3777 29.6939 117.241 87.8922 112.81 -9.0608 125.706 -49.4094 -15.0387 GPRESSURE: 81160 120.801 4.58615 127.016 107.007 137.853 0.13158 125.761 -76.1139 15.6833 PRESSAVG: 81160 -28.781 -48.4604 182.125 28.6073 2.10828 -8.00958 207.76 -54.8289 -28.331 GPRESSAVG: 81160 -31.8845 -44.7381 186.003 32.603 -2.21382 -5.64802 209.297 -58.6741 -20.7999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81160 CPU: 212.698, 0.00255449/step Wall: 212.698, 0.00255449/step, 0.000312216 hours remaining, 204.945312 MB of memory in use. ENERGY: 81160 469.1841 1329.0814 1816.8025 71.3582 -248153.2903 26336.0128 91.8125 0.0000 22007.3855 -196031.6533 190.5196 -218039.0388 -195960.2354 190.0386 53.7162 91.4457 533132.0686 -18.3346 -18.2994 PRESSURE: 81200 -362.469 39.9519 41.7613 25.2902 -150.226 -66.9599 37.2979 -59.6308 -242.037 GPRESSURE: 81200 -318.274 60.4037 70.0677 -26.5116 -110.957 -97.8658 74.1508 -92.5582 -206.811 PRESSAVG: 81200 57.6287 64.1492 29.7156 78.1742 95.2854 18.1141 41.3258 -2.22478 11.011 GPRESSAVG: 81200 60.9834 64.3276 21.1097 69.6722 91.2226 11.9118 51.7216 -0.702154 12.0577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81200 CPU: 212.8, 0.00254077/step Wall: 212.8, 0.00254077/step, 0.000282308 hours remaining, 204.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81200 474.6914 1340.5848 1825.2066 75.7384 -247666.1010 25856.0609 91.5900 0.0000 21944.1845 -196058.0444 189.9725 -218002.2289 -195988.4240 189.6230 -251.5771 -212.0143 534231.4195 54.6417 54.7546 PRESSURE: 81240 53.1509 73.9405 10.8276 87.9629 134.696 -168.13 13.3355 -113.226 -203.262 GPRESSURE: 81240 48.3849 34.5287 -11.3414 72.3425 167.244 -126.84 -11.7778 -98.7447 -139.032 PRESSAVG: 81240 -55.2912 -1.65298 19.5689 -9.66313 -41.2462 -63.3767 19.2333 -27.2722 25.3476 GPRESSAVG: 81240 -59.281 -3.45833 19.4908 -6.33911 -37.518 -59.9093 20.1378 -28.7933 26.5374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81240 CPU: 212.902, 0.00255553/step Wall: 212.902, 0.00255553/step, 0.000255553 hours remaining, 204.945312 MB of memory in use. ENERGY: 81240 443.9464 1380.7981 1816.7955 67.7637 -247802.9294 26160.3216 83.2611 0.0000 21796.9466 -196053.0962 188.6978 -217850.0429 -195985.3005 189.3765 -5.1381 25.5321 533801.4334 -23.7299 -23.4205 PRESSURE: 81280 -168.713 180.073 40.0368 208.502 95.5839 -171.563 -34.8257 -103.62 171.564 GPRESSURE: 81280 -119.147 223.589 16.4156 204.039 119.083 -205.144 -7.51697 -123.078 205.541 PRESSAVG: 81280 -21.5273 132.193 13.4341 150.545 2.06804 -144.724 -25.1133 -80.1567 12.0941 GPRESSAVG: 81280 -22.1809 136.952 20.9975 146.232 8.68259 -148.974 -33.135 -75.6091 6.35998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81280 CPU: 213.004, 0.00254656/step Wall: 213.004, 0.00254656/step, 0.000226361 hours remaining, 204.945312 MB of memory in use. ENERGY: 81280 475.4955 1384.2470 1827.7408 81.1123 -248233.3113 26413.0966 91.5414 0.0000 21940.3320 -196019.7457 189.9391 -217960.0778 -195952.2085 189.3634 32.8115 68.4926 532774.6453 -2.4551 -2.3794 PRESSURE: 81320 -152.321 -22.9541 -0.460767 48.083 -42.1763 35.2576 -99.0617 70.4625 -164.099 GPRESSURE: 81320 -51.9801 -58.0067 46.8933 68.5469 -34.6796 7.18729 -164.628 38.8197 -181.594 PRESSAVG: 81320 -8.77957 -79.0945 3.5825 -27.7333 49.2549 -86.6898 -90.6047 -36.2598 57.9163 GPRESSAVG: 81320 -9.37489 -88.7156 -2.49544 -21.8601 48.1945 -78.9122 -87.9728 -43.1793 58.5882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81320 CPU: 213.107, 0.00255972/step Wall: 213.107, 0.00255972/step, 0.000199089 hours remaining, 205.082031 MB of memory in use. ENERGY: 81320 462.3150 1362.0592 1811.2546 71.0174 -248074.1101 26262.1823 91.7709 0.0000 22021.4109 -195992.0998 190.6410 -218013.5107 -195927.4754 190.8358 -119.5319 -89.4178 533057.4496 32.7972 32.4693 PRESSURE: 81360 54.2769 123.681 -61.53 207.64 -154.79 -105.389 -144.855 -89.7323 72.0933 GPRESSURE: 81360 59.7873 134.544 -30.3047 168.977 -122.543 -134.925 -130.575 -87.4371 138.202 PRESSAVG: 81360 -15.6691 84.4021 -0.299428 157.653 -87.48 -77.9652 -91.5917 -53.5787 -52.4417 GPRESSAVG: 81360 -10.9166 90.522 1.00891 152.29 -92.8115 -88.0886 -92.0225 -47.6237 -53.0801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81360 CPU: 213.208, 0.00254771/step Wall: 213.208, 0.00254771/step, 0.000169847 hours remaining, 205.082031 MB of memory in use. ENERGY: 81360 472.8825 1425.9374 1791.2656 71.9150 -248059.4601 26302.3517 98.4604 0.0000 21997.7095 -195898.9380 190.4359 -217896.6475 -195834.7955 190.4467 -9.4734 25.1485 532786.5624 -51.8636 -52.2694 PRESSURE: 81400 16.9379 -30.4177 -5.6237 -23.0755 -62.8096 101.267 -30.4342 58.1527 -284.369 GPRESSURE: 81400 89.2955 -16.3504 -62.2149 -51.1482 -74.3951 27.8362 -4.6982 96.0845 -247.723 PRESSAVG: 81400 74.5563 59.3769 44.7769 116.985 4.4556 23.942 -10.37 11.9251 24.7463 GPRESSAVG: 81400 72.8741 57.4055 43.3907 123.116 5.94143 27.8812 -11.2878 15.6473 24.4548 TIMING: 81400 CPU: 213.311, 0.00256671/step Wall: 213.311, 0.00256671/step, 0.000142595 hours remaining, 205.082031 MB of memory in use. ENERGY: 81400 462.0437 1407.4085 1793.9761 72.5607 -247689.9872 26102.2231 89.2624 0.0000 21921.5597 -195840.9529 189.7766 -217762.5127 -195770.5943 190.0981 -110.0801 -77.6075 533636.5093 34.5861 34.4235 PRESSURE: 81440 -82.9218 103.089 158.923 15.09 140.016 161.334 165.614 84.5029 -118.881 GPRESSURE: 81440 -31.0662 109.991 103.497 -42.2855 188.871 240.449 116.013 94.7217 -104.143 PRESSAVG: 81440 43.9176 8.37809 74.1039 -39.8324 25.541 3.36783 68.6823 -59.6838 34.1282 GPRESSAVG: 81440 44.0342 7.25892 62.1162 -35.1301 25.7283 4.82133 76.6989 -57.1251 34.6258 TIMING: 81440 CPU: 213.413, 0.00255875/step Wall: 213.413, 0.00255875/step, 0.000113722 hours remaining, 205.082031 MB of memory in use. ENERGY: 81440 450.0823 1354.8278 1792.4713 81.4628 -247788.6670 26178.9017 87.3437 0.0000 22017.7825 -195825.7950 190.6096 -217843.5775 -195758.5654 190.5162 -20.5957 17.8874 533165.2492 34.5289 34.7961 PRESSURE: 81480 -224.092 37.5878 13.5972 -42.4862 -118.161 -137.321 81.6254 -137.189 -193.474 GPRESSURE: 81480 -155.766 69.7777 54.0829 -52.0943 -140.514 -95.5912 -12.4924 -232.446 -122.915 PRESSAVG: 81480 60.1344 87.3521 43.6311 -0.250536 21.7413 41.643 78.2007 -4.15955 -67.093 GPRESSAVG: 81480 60.728 89.6884 52.9536 -9.75898 21.3032 49.1288 69.2093 -14.3892 -68.3243 TIMING: 81480 CPU: 213.515, 0.002549/step Wall: 213.515, 0.002549/step, 8.49666e-05 hours remaining, 205.082031 MB of memory in use. ENERGY: 81480 463.7861 1363.4211 1809.7253 74.2528 -247750.7020 25979.8047 89.1694 0.0000 22138.2424 -195832.3002 191.6525 -217970.5426 -195768.0339 190.2141 -178.5758 -139.7314 533423.3919 4.9276 4.5690 PRESSURE: 81520 -149.24 61.8606 172.611 44.9416 -80.5387 -58.7791 275.276 42.5942 -62.1685 GPRESSURE: 81520 -152.908 4.47017 128.892 79.7633 -45.7581 -37.0233 288.87 44.2182 5.43276 PRESSAVG: 81520 -103.516 27.88 -0.384035 -21.8287 -58.8253 -72.7125 94.5978 -22.4744 146.523 GPRESSAVG: 81520 -108.875 30.689 1.33376 -17.8719 -59.2555 -84.407 92.002 -13.5741 152.183 TIMING: 81520 CPU: 213.618, 0.00255627/step Wall: 213.618, 0.00255627/step, 5.68059e-05 hours remaining, 205.082031 MB of memory in use. ENERGY: 81520 450.3403 1393.2865 1810.7115 69.2891 -247543.5843 25925.2497 89.9858 0.0000 22027.7387 -195776.9826 190.6958 -217804.7213 -195710.4635 190.4405 -97.3158 -64.4111 533475.3756 -5.2727 -5.3157 PRESSURE: 81560 25.9332 73.8725 52.176 121.037 -11.0322 148.107 169.272 254.712 -70.6784 GPRESSURE: 81560 90.845 21.8957 91.7918 140.832 7.44194 105.789 65.0377 321.923 -35.5088 PRESSAVG: 81560 42.82 14.1188 82.8733 27.6126 -28.7128 -41.8973 191.204 74.1469 20.9946 GPRESSAVG: 81560 45.7415 13.2435 82.7475 29.216 -28.6809 -35.7759 193.137 65.17 18.0754 TIMING: 81560 CPU: 213.72, 0.00256246/step Wall: 213.72, 0.00256246/step, 2.84718e-05 hours remaining, 205.082031 MB of memory in use. ENERGY: 81560 467.6544 1385.8355 1801.1906 69.4066 -247562.8366 26056.8267 84.3508 0.0000 21895.1440 -195802.4280 189.5479 -217697.5720 -195733.6109 190.2310 -18.5925 20.9260 533094.2089 11.7006 11.7120 PRESSURE: 81600 -41.5487 49.5248 9.48324 17.288 -68.138 95.9507 94.769 136.649 45.3549 GPRESSURE: 81600 34.4556 36.4867 -15.141 45.6691 -53.9034 123.974 53.1168 113.025 63.8474 PRESSAVG: 81600 12.9547 42.1514 77.1327 72.8688 -16.6511 50.8099 189.892 121.36 -5.14584 GPRESSAVG: 81600 10.7151 41.8192 78.1072 72.6671 -12.5363 55.9095 187.498 125.085 -6.09168 TIMING: 81600 CPU: 213.822, 0.00255237/step Wall: 213.822, 0.00255237/step, 0 hours remaining, 205.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81600 453.3552 1399.1960 1807.4605 78.0053 -247627.1213 26025.5710 88.3897 0.0000 21981.1674 -195793.9762 190.2927 -217775.1436 -195725.2315 189.9728 -21.4439 14.7998 533062.9793 -2.9474 -2.6376 TCL: Setting parameter langevintemp to 195 TCL: Setting parameter langevinpistontemp to 195 TCL: Running for 600 steps PRESSURE: 81600 -42.3492 51.7395 8.73036 19.5026 -64.8771 93.0844 94.0161 133.783 43.5795 GPRESSURE: 81600 35.3208 36.668 -14.707 45.8504 -53.7512 123.93 53.5509 112.981 63.6677 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 453.3552 1399.1960 1807.4605 78.0053 -247627.1211 26025.5709 88.3897 0.0000 21980.4930 -195794.6505 190.2868 -217775.1435 -195730.1006 190.2868 -21.2156 15.0791 533062.9793 -21.2156 15.0791 PRESSURE: 81640 -39.8872 -20.3842 77.5681 -54.6154 113.955 -97.6481 165.043 -89.7442 33.1681 GPRESSURE: 81640 25.0124 6.49436 7.02013 -76.2124 143.138 -61.8238 222.376 -89.0891 60.3347 PRESSAVG: 81640 21.7974 77.9274 32.9682 29.7359 13.3623 -46.7699 105.977 -16.1819 15.3911 GPRESSAVG: 81640 22.6374 75.3677 33.1889 24.3451 11.687 -49.2722 114.19 -20.6091 15.8385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81640 CPU: 213.93, 0.0025584/step Wall: 213.93, 0.0025584/step, 0.000397973 hours remaining, 205.082031 MB of memory in use. ENERGY: 81640 478.6031 1383.0472 1818.7525 82.3741 -247672.7256 26126.0880 94.4552 0.0000 21897.4387 -195791.9667 189.5678 -217689.4054 -195730.9286 190.2747 35.7454 76.1616 533352.2829 16.8503 16.7210 PRESSURE: 81680 -37.2553 -9.55329 93.4934 0.30931 -92.1046 -27.5138 143.145 -110.557 -282.275 GPRESSURE: 81680 -16.0157 -22.3286 137.603 -8.83342 -67.2301 -12.1811 131.459 -130.751 -238.277 PRESSAVG: 81680 29.3329 25.5681 0.0305037 13.1984 -50.2261 -50.5907 74.7506 -89.884 48.7253 GPRESSAVG: 81680 31.8166 18.8204 -2.81052 21.8823 -50.2228 -54.9686 73.1188 -86.1872 47.0331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81680 CPU: 214.033, 0.00257068/step Wall: 214.033, 0.00257068/step, 0.00037132 hours remaining, 205.085938 MB of memory in use. ENERGY: 81680 446.0381 1423.2622 1798.4490 79.0888 -247461.4358 25909.2527 98.3507 0.0000 21958.2193 -195748.7751 190.0940 -217706.9944 -195685.6625 190.1661 -137.2116 -107.1742 533502.6433 9.2774 9.5423 PRESSURE: 81720 -319.976 -32.1439 -2.05245 -47.1254 22.6168 96.6634 7.872 -22.3663 124.896 GPRESSURE: 81720 -294.652 -91.1872 -99.9541 46.1578 99.0431 133.797 71.7873 -56.9009 148.965 PRESSAVG: 81720 -68.619 -0.637081 -26.1665 15.6894 57.5967 38.7598 3.55897 -70.8159 -70.0454 GPRESSAVG: 81720 -74.8962 3.53738 -30.5852 14.8468 58.4858 29.2355 4.24705 -70.763 -65.8105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81720 CPU: 214.136, 0.00257345/step Wall: 214.136, 0.00257345/step, 0.000343127 hours remaining, 205.085938 MB of memory in use. ENERGY: 81720 454.0701 1348.9140 1816.2351 71.0833 -247717.7551 26226.1457 95.7767 0.0000 21976.6111 -195728.9191 190.2532 -217705.5302 -195659.3250 190.5700 -57.4878 -15.5479 533193.0438 -27.0226 -27.4069 PRESSURE: 81760 218.312 133.219 28.6309 59.845 206.519 69.6803 5.8397 8.91483 -35.5208 GPRESSURE: 81760 242.785 138.903 -4.60972 121.219 230.942 51.3402 35.0771 -15.9488 28.2015 PRESSAVG: 81760 -36.951 41.4731 93.8041 -6.0473 2.22696 -3.49912 80.4673 -86.8962 53.6464 GPRESSAVG: 81760 -29.7419 41.5545 97.2143 -14.7195 -4.37373 6.54798 76.5615 -85.4018 52.8804 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81760 CPU: 214.239, 0.00257299/step Wall: 214.239, 0.00257299/step, 0.000314477 hours remaining, 205.085938 MB of memory in use. ENERGY: 81760 443.7405 1400.0083 1819.7909 70.4943 -247687.8333 26132.1057 88.3988 0.0000 22058.0133 -195675.2815 190.9579 -217733.2947 -195609.3459 191.3549 129.7702 167.3097 532795.7093 6.3075 6.2549 PRESSURE: 81800 59.7648 157.67 88.7482 43.106 113.543 87.4313 45.3794 31.2849 98.2828 GPRESSURE: 81800 53.9973 201.735 84.9159 71.0709 172.303 190.065 44.2096 25.2524 160.857 PRESSAVG: 81800 -120.112 110.609 4.46726 9.8711 119.354 154.615 -17.1935 90.2157 3.90905 GPRESSAVG: 81800 -123.247 103.952 3.1252 23.992 123.831 146.674 -12.6253 92.1642 2.94841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81800 CPU: 214.342, 0.00257502/step Wall: 214.342, 0.00257502/step, 0.000286114 hours remaining, 205.085938 MB of memory in use. ENERGY: 81800 477.6385 1376.2133 1812.9071 70.1429 -247801.6885 26328.5263 96.0008 0.0000 21943.9633 -195696.2964 189.9706 -217640.2597 -195633.0477 190.5253 90.5301 129.0524 532811.1736 1.0504 1.1776 PRESSURE: 81840 -162.16 166.602 37.845 88.5475 -139.593 117.489 -13.6283 87.9418 -146.35 GPRESSURE: 81840 -134.055 175.847 70.4833 115.389 -121.007 172.136 -38.2968 97.926 -77.8597 PRESSAVG: 81840 -36.1326 40.99 48.782 -59.1763 -84.8421 63.1097 -7.85925 20.7553 97.6518 GPRESSAVG: 81840 -33.445 42.3687 44.4046 -68.9575 -87.7481 79.5417 -7.12688 13.1508 98.3146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81840 CPU: 214.444, 0.00255823/step Wall: 214.444, 0.00255823/step, 0.000255823 hours remaining, 205.085938 MB of memory in use. ENERGY: 81840 468.8581 1361.8759 1813.6956 79.1145 -247525.8558 26047.0221 94.4894 0.0000 21958.8010 -195701.9992 190.0990 -217660.8003 -195633.5730 190.4878 -149.3675 -110.9742 534046.8359 -7.7743 -7.6262 PRESSURE: 81880 -81.1676 93.7327 -109.845 56.7357 -17.6551 95.8507 -99.0595 89.3128 -68.2784 GPRESSURE: 81880 -40.0159 58.5766 -35.0219 79.2187 58.3877 134.34 -146.783 73.4768 -66.1789 PRESSAVG: 81880 13.0033 98.8266 40.1494 37.4075 115.701 1.18933 17.2794 -16.0717 -31.4756 GPRESSAVG: 81880 11.3196 102.129 44.1929 38.3343 116.706 -3.7081 12.9289 -17.4815 -30.8184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81880 CPU: 214.547, 0.00256302/step Wall: 214.547, 0.00256302/step, 0.000227824 hours remaining, 205.085938 MB of memory in use. ENERGY: 81880 448.7031 1358.4564 1790.8920 76.3484 -247678.4391 26194.8654 81.7149 0.0000 21994.2126 -195733.2461 190.4056 -217727.4588 -195661.3195 190.5161 -55.7004 -15.9357 534097.2055 32.4094 32.4024 PRESSURE: 81920 257.563 -78.0134 27.3284 -48.537 116.111 121.727 90.7126 117.34 52.6514 GPRESSURE: 81920 274.027 -88.1734 -4.15943 -66.7206 177.878 175.877 169.646 122.058 83.8868 PRESSAVG: 81920 -43.9246 41.9588 9.58349 40.5245 5.68222 29.8528 36.6897 28.4214 56.6745 GPRESSAVG: 81920 -44.2345 41.7244 7.68102 38.2306 8.04932 30.5385 43.4816 36.6977 55.9387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81920 CPU: 214.649, 0.00255845/step Wall: 214.649, 0.00255845/step, 0.000198991 hours remaining, 205.085938 MB of memory in use. ENERGY: 81920 459.9748 1386.1730 1817.0064 68.1508 -247739.7952 26294.6549 81.2310 0.0000 22010.2405 -195622.3639 190.5443 -217632.6044 -195550.9813 190.5610 142.1083 178.5972 533254.4465 6.1441 6.5845 PRESSURE: 81960 -212.554 124.444 -0.649464 151.604 -57.3176 5.02644 74.8004 -0.490368 -33.6478 GPRESSURE: 81960 -152.938 94.6586 -42.0239 152.199 -23.7322 46.3077 87.8887 -7.69381 -23.8316 PRESSAVG: 81960 74.4124 16.823 -54.5453 55.8502 -53.761 47.9925 20.4568 40.5063 -62.9469 GPRESSAVG: 81960 73.6487 10.4251 -54.8297 59.1102 -50.7354 40.9139 15.5393 39.3662 -64.7741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81960 CPU: 214.751, 0.00255405/step Wall: 214.751, 0.00255405/step, 0.00017027 hours remaining, 205.343750 MB of memory in use. ENERGY: 81960 453.3462 1406.5617 1817.2906 79.9135 -247414.5875 25913.1676 94.0641 0.0000 22042.7309 -195607.5128 190.8256 -217650.2437 -195541.4768 190.3112 -101.1730 -66.8341 533637.2448 -14.0985 -13.9536 PRESSURE: 82000 96.5369 83.4389 -106.155 99.6005 -22.1941 35.117 -56.176 40.4147 -279.047 GPRESSURE: 82000 107.859 46.2994 -74.0775 79.2808 34.3602 -59.6097 -38.651 29.3411 -228.548 PRESSAVG: 82000 38.8445 -0.837121 81.3378 12.8955 95.1161 17.8377 149.116 19.7386 -75.7743 GPRESSAVG: 82000 46.2095 3.1858 79.5028 20.2768 89.6688 24.3157 153.34 16.5344 -77.0227 TIMING: 82000 CPU: 214.855, 0.00259719/step Wall: 214.855, 0.0025972/step, 0.000144289 hours remaining, 205.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82000 443.7102 1371.3308 1805.5100 73.9557 -247191.8701 25881.8689 101.6911 0.0000 21896.2671 -195617.5363 189.5577 -217513.8034 -195556.4228 190.4412 -68.2346 -28.7765 533645.8387 19.3954 19.6185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82040 -273.505 -8.29407 108.518 -39.2706 15.7215 168.902 127.899 133.276 -89.8219 GPRESSURE: 82040 -279.616 -60.216 112.142 -43.3601 52.9066 136.053 112.82 91.2036 -17.9772 PRESSAVG: 82040 -130.998 40.0034 50.5559 38.0667 12.0775 35.5907 85.2262 26.7405 5.16622 GPRESSAVG: 82040 -135.219 44.3241 54.1616 28.2653 19.2816 32.8025 80.0833 30.8393 1.46285 TIMING: 82040 CPU: 215.028, 0.0043208/step Wall: 215.028, 0.00432079/step, 0.000192035 hours remaining, 205.343750 MB of memory in use. ENERGY: 82040 466.7594 1372.9963 1797.3396 73.4293 -247606.7585 26054.0527 100.2042 0.0000 22154.3136 -195587.6635 191.7916 -217741.9771 -195514.5692 190.8452 -115.8685 -81.5620 533389.5729 -37.9180 -38.1581 PRESSURE: 82080 -192.024 87.1973 88.0311 78.2045 -14.9729 90.2732 51.1681 79.8374 -309.078 GPRESSURE: 82080 -172.281 120.147 112.508 91.2814 18.9868 126.704 116.342 -18.2567 -251.381 PRESSAVG: 82080 -119.763 120.832 86.1453 98.8574 149.696 131.251 78.7144 102.964 -14.159 GPRESSAVG: 82080 -117.337 122.993 88.8575 95.9917 144.134 133.758 82.4585 95.0438 -9.52924 TIMING: 82080 CPU: 215.13, 0.00255905/step Wall: 215.13, 0.00255905/step, 8.53018e-05 hours remaining, 205.343750 MB of memory in use. ENERGY: 82080 456.0187 1361.0022 1813.8920 73.4384 -247125.4013 25687.0113 94.7109 0.0000 22052.2511 -195587.0768 190.9080 -217639.3279 -195518.6732 191.4134 -172.0252 -134.8917 533487.4560 5.2580 5.7559 PRESSURE: 82120 146.973 -44.3626 6.40442 -0.499437 84.1349 37.177 -75.3633 43.1632 -26.0901 GPRESSURE: 82120 186.816 -18.3887 -56.3953 -13.8284 103.353 60.7303 -178.427 -26.2707 12.7616 PRESSAVG: 82120 5.44453 69.5494 -9.95923 91.2678 71.3448 -32.5338 -75.0047 -34.8356 -76.9563 GPRESSAVG: 82120 5.46853 74.7026 -5.75584 88.7794 67.6007 -33.0004 -82.3543 -36.2935 -73.1054 TIMING: 82120 CPU: 215.233, 0.00256017/step Wall: 215.233, 0.00256017/step, 5.68927e-05 hours remaining, 205.343750 MB of memory in use. ENERGY: 82120 453.1114 1386.3354 1819.5514 73.0654 -247376.0641 26033.7291 95.1064 0.0000 21973.1162 -195542.0488 190.2230 -217515.1650 -195476.6289 190.5015 68.3393 100.9769 532866.7775 -0.0557 -0.0121 PRESSURE: 82160 -26.5024 62.7648 172.208 104.39 55.8432 200.388 124.461 186.026 -246.322 GPRESSURE: 82160 34.3299 95.6457 220.986 105.32 78.3285 169.161 174.426 194.851 -203.751 PRESSAVG: 82160 78.2975 0.126431 88.0542 49.9827 -16.4399 92.2989 18.6186 92.1866 -78.0128 GPRESSAVG: 82160 75.3398 -3.30976 85.5994 60.9069 -14.0314 86.9222 17.9577 101.172 -77.4352 TIMING: 82160 CPU: 215.335, 0.00256156/step Wall: 215.335, 0.00256156/step, 2.84618e-05 hours remaining, 205.343750 MB of memory in use. ENERGY: 82160 433.3869 1362.2004 1817.2145 78.6751 -247208.5945 25856.8760 89.2644 0.0000 22056.3269 -195514.6504 190.9433 -217570.9773 -195448.6470 190.7203 -72.3270 -30.3640 533135.3428 -5.3851 -5.3756 PRESSURE: 82200 124.283 -52.1774 64.9552 -75.5725 124.582 126.579 20.1413 74.4221 40.0408 GPRESSURE: 82200 167.56 -21.2983 -38.6438 -112.312 192.574 253.532 -5.86153 35.1892 34.9986 PRESSAVG: 82200 84.2685 6.8963 110.648 20.8269 105.656 91.6549 68.2198 59.6367 -125.982 GPRESSAVG: 82200 86.7985 5.86043 107.745 16.8204 105.845 87.8254 73.2046 62.3266 -127.832 TIMING: 82200 CPU: 215.437, 0.00253947/step Wall: 215.437, 0.00253947/step, 0 hours remaining, 205.343750 MB of memory in use. ENERGY: 82200 442.6158 1391.4356 1823.8146 67.3768 -247415.8747 26083.7221 98.2816 0.0000 21991.2491 -195517.3791 190.3799 -217508.6282 -195452.4801 191.0464 96.3018 131.7111 532935.6098 21.3141 21.6038 TCL: Setting parameter langevintemp to 196 TCL: Setting parameter langevinpistontemp to 196 TCL: Running for 600 steps PRESSURE: 82200 122.821 -51.4882 64.2243 -74.883 122.905 127.707 19.4103 75.5498 37.6932 GPRESSURE: 82200 167.585 -21.4567 -38.61 -112.47 192.852 253.999 -5.82792 35.6566 34.613 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 82200 442.6158 1391.4356 1823.8146 67.3768 -247415.8739 26083.7220 98.2816 0.0000 21990.5816 -195518.0459 190.3742 -217508.6275 -195453.1299 190.3742 94.4730 131.6834 532935.6098 94.4730 131.6834 PRESSURE: 82240 -260.948 77.592 -85.46 -50.5434 -325.723 66.6349 -60.8501 1.59943 -352.024 GPRESSURE: 82240 -241.578 122.24 -80.6872 -161.973 -316.088 162.385 -0.363583 -99.1563 -265.941 PRESSAVG: 82240 -40.3998 13.3127 -0.224452 -66.6842 -26.2058 168.758 -10.7633 107.177 -64.6881 GPRESSAVG: 82240 -49.1195 13.3066 -10.0571 -67.5493 -22.2414 169.764 -2.06941 103.592 -61.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82240 CPU: 215.545, 0.00255448/step Wall: 215.545, 0.00255447/step, 0.000397363 hours remaining, 205.343750 MB of memory in use. ENERGY: 82240 478.5783 1371.9265 1789.1603 79.8868 -247146.3391 25725.6159 100.1330 0.0000 22107.0000 -195494.0383 191.3820 -217601.0383 -195434.1566 191.2999 -312.8985 -274.5357 533644.7773 -43.7645 -44.2069 PRESSURE: 82280 -207.673 287.423 178.161 141.096 -171.227 4.3049 215.928 -99.0113 -40.0565 GPRESSURE: 82280 -161.972 226.607 218.539 175.515 -140.09 60.4415 192.286 -197.923 -6.27986 PRESSAVG: 82280 32.6182 70.5881 47.8502 -78.9293 67.895 96.1212 79.5006 2.14551 27.1485 GPRESSAVG: 82280 42.6227 76.8635 53.4019 -81.0229 66.4859 103.107 70.6106 0.391773 19.8939 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82280 CPU: 215.647, 0.00255931/step Wall: 215.647, 0.00255931/step, 0.000369678 hours remaining, 205.343750 MB of memory in use. ENERGY: 82280 450.2813 1358.5596 1808.2038 74.4490 -247363.5770 25906.7473 101.1470 0.0000 22193.1617 -195471.0273 192.1279 -217664.1890 -195408.2925 191.3508 -139.6523 -102.7808 533240.4838 42.5539 43.0008 PRESSURE: 82320 -8.84361 108.288 -23.2541 -12.5382 83.4889 115.376 24.6069 46.7382 81.4386 GPRESSURE: 82320 84.0654 140.816 42.4433 55.8406 66.928 166.581 -12.4801 21.0232 113.45 PRESSAVG: 82320 -62.4221 117.137 45.2289 -18.5314 10.0199 88.2106 91.4492 -6.97925 51.4426 GPRESSAVG: 82320 -62.1513 111.756 52.826 -15.9727 10.1062 85.0562 90.6744 -8.38507 49.7379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82320 CPU: 215.75, 0.00256248/step Wall: 215.75, 0.00256248/step, 0.000341663 hours remaining, 205.343750 MB of memory in use. ENERGY: 82320 463.4767 1354.3485 1808.3372 85.0035 -247455.9977 26181.0813 96.2543 0.0000 22023.0248 -195444.4713 190.6550 -217467.4961 -195379.4892 190.8912 52.0280 88.1479 532846.6444 -0.3199 -0.7691 PRESSURE: 82360 -165.097 89.7084 178.436 34.2794 -189.636 -9.03147 161.964 -15.0395 -11.053 GPRESSURE: 82360 -144.909 63.3975 191.782 84.6005 -175.183 -19.6146 120.82 -16.2453 66.9773 PRESSAVG: 82360 -27.4566 80.1973 48.6669 -16.8289 -18.0715 -34.1984 62.1111 -65.8249 75.9207 GPRESSAVG: 82360 -35.0169 83.0442 44.2808 -16.1685 -15.2615 -37.5933 63.1053 -64.7344 80.5967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82360 CPU: 215.852, 0.00256732/step Wall: 215.852, 0.00256732/step, 0.000313783 hours remaining, 205.343750 MB of memory in use. ENERGY: 82360 456.9487 1410.4698 1812.4548 76.3441 -247212.5860 25895.9102 98.8111 0.0000 22006.7191 -195454.9282 190.5139 -217461.6473 -195383.4260 191.4223 -121.9286 -84.3714 533196.8089 10.1309 10.1061 PRESSURE: 82400 -288.765 92.9992 86.1085 90.3355 -23.1468 71.9912 131.668 108.81 -58.4685 GPRESSURE: 82400 -211.029 85.526 49.44 40.331 -20.8997 32.5476 220.865 100.116 -26.2902 PRESSAVG: 82400 -161.159 85.6811 36.7295 52.9911 26.6283 48.9289 27.5142 66.504 5.65793 GPRESSAVG: 82400 -156.285 81.8751 39.1583 51.0562 22.9212 52.5583 27.1895 62.5221 3.06315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82400 CPU: 215.955, 0.00256617/step Wall: 215.955, 0.00256617/step, 0.00028513 hours remaining, 205.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82400 458.5787 1361.2475 1824.7387 73.4083 -247409.6673 26067.1478 95.2032 0.0000 22105.1911 -195424.1520 191.3663 -217529.3432 -195353.8234 191.1393 -123.4601 -86.0730 532879.7025 -42.9575 -43.4336 PRESSURE: 82440 31.784 129.497 7.22917 115.828 92.8255 -55.6933 140.943 -27.3909 9.52929 GPRESSURE: 82440 63.451 138.542 23.1613 165.777 128.362 -50.0568 156.818 -47.9802 43.4946 PRESSAVG: 82440 -89.8202 73.1588 -1.85758 74.3489 65.7719 -13.8381 109.518 21.808 150.707 GPRESSAVG: 82440 -94.1071 77.1935 -2.10231 72.4415 66.3352 -12.0306 109.715 33.7456 153.984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82440 CPU: 216.058, 0.00256684/step Wall: 216.058, 0.00256684/step, 0.000256684 hours remaining, 205.343750 MB of memory in use. ENERGY: 82440 471.0710 1349.0239 1829.9100 69.9680 -247383.4753 26058.0244 89.5209 0.0000 22173.9452 -195342.0120 191.9615 -217515.9572 -195276.4124 191.5763 44.7129 78.4358 532289.3082 42.2196 42.0706 PRESSURE: 82480 -189.661 -79.5121 86.5329 -93.1616 -35.0065 127.676 167.05 172.854 144.574 GPRESSURE: 82480 -117.055 -111.467 36.038 -67.6972 28.7803 109.762 106.023 153.828 119.53 PRESSAVG: 82480 -83.3502 42.6039 -70.3968 28.0455 76.6972 6.40032 45.1106 45.485 28.3843 GPRESSAVG: 82480 -74.0564 34.9712 -70.405 37.8995 73.8763 -2.2553 45.8955 45.7325 21.5863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82480 CPU: 216.16, 0.00256306/step Wall: 216.16, 0.00256307/step, 0.000227828 hours remaining, 205.343750 MB of memory in use. ENERGY: 82480 458.8044 1384.5745 1809.3565 73.0745 -247151.8219 25921.2454 84.2318 0.0000 22077.2683 -195343.2665 191.1246 -217420.5349 -195274.9471 191.5456 -26.6975 10.4186 532903.8188 7.2438 7.1354 PRESSURE: 82520 39.7951 98.0507 -37.049 122.564 92.0548 -130.224 -64.7959 -69.1905 155.893 GPRESSURE: 82520 34.1461 99.0065 -8.86586 72.4164 184.341 -177.936 -123.469 -2.93428 193.196 PRESSAVG: 82520 -115.291 86.2218 82.6765 88.2672 55.0256 7.37247 98.3008 64.2433 132.984 GPRESSAVG: 82520 -118.965 94.3024 86.2693 87.8867 54.0203 13.7995 88.6293 55.3466 137.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82520 CPU: 216.263, 0.00256302/step Wall: 216.263, 0.00256302/step, 0.000199346 hours remaining, 205.343750 MB of memory in use. ENERGY: 82520 448.0235 1363.6480 1832.1227 81.2098 -247562.2478 26178.7250 91.1704 0.0000 22214.9658 -195352.3827 192.3167 -217567.3485 -195288.3642 190.9026 95.9142 137.2275 532475.1272 24.2395 24.3337 PRESSURE: 82560 73.436 160.226 92.96 167.58 -143.042 82.7813 77.8755 128.414 -312.245 GPRESSURE: 82560 111.474 152.902 33.8575 142.379 -99.9367 155.603 54.6381 56.8786 -280.548 PRESSAVG: 82560 -10.1049 55.3792 -30.0666 78.7203 2.73162 -51.4249 -51.6675 11.7496 -108.669 GPRESSAVG: 82560 -11.792 59.0302 -41.5534 72.7507 8.45897 -46.4946 -40.605 15.4568 -111.663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82560 CPU: 216.365, 0.00256417/step Wall: 216.365, 0.00256417/step, 0.000170944 hours remaining, 205.343750 MB of memory in use. ENERGY: 82560 461.9840 1372.5540 1823.2013 73.0791 -247145.0518 25754.0753 84.3575 0.0000 22223.8773 -195351.9234 192.3938 -217575.8007 -195283.7936 191.6914 -127.2838 -89.6703 533168.1907 -38.6808 -38.3319 PRESSURE: 82600 213.029 -11.822 -45.5162 -0.0748425 -2.26662 69.9542 -106.017 77.8555 93.3035 GPRESSURE: 82600 241.01 3.09472 36.7352 34.7529 48.8901 34.5828 -102.257 45.3506 129.148 PRESSAVG: 82600 161.735 4.27809 23.3638 3.66037 -2.7977 42.2728 -9.14083 60.4522 -16.4611 GPRESSAVG: 82600 164.243 5.29167 38.4328 5.86445 -1.02712 37.7321 -20.9374 58.8363 -20.426 TIMING: 82600 CPU: 216.468, 0.00256349/step Wall: 216.468, 0.00256349/step, 0.000142416 hours remaining, 205.347656 MB of memory in use. ENERGY: 82600 474.2452 1391.3509 1802.7908 80.5583 -247551.8498 26172.3867 87.9468 0.0000 22165.7030 -195376.8681 191.8902 -217542.5711 -195311.1905 191.5335 101.3553 139.6829 532297.7294 47.4921 47.5966 PRESSURE: 82640 -218.701 -2.44606 68.2343 14.5743 79.7439 -95.2135 25.5409 -59.8053 33.015 GPRESSURE: 82640 -215.598 23.1585 -1.13663 14.5335 117.322 -99.4106 102.458 -38.0009 98.6938 PRESSAVG: 82640 11.1192 45.7206 -18.4195 71.3587 40.4308 -20.0651 -75.7774 4.11668 -40.2325 GPRESSAVG: 82640 8.18261 38.6861 -31.0381 70.5386 36.1977 -20.846 -56.1927 6.18415 -33.611 TIMING: 82640 CPU: 216.57, 0.00256403/step Wall: 216.57, 0.00256403/step, 0.000113957 hours remaining, 205.347656 MB of memory in use. ENERGY: 82640 435.3290 1419.0691 1805.9576 76.1403 -247267.4200 25950.2656 91.2321 0.0000 22129.0227 -195360.4036 191.5726 -217489.4263 -195292.8119 191.4925 -35.3141 0.1390 533309.2192 3.7725 3.5897 PRESSURE: 82680 -38.1506 43.8841 118.435 77.5752 -87.5551 -167.817 86.5805 -117.102 -272.365 GPRESSURE: 82680 -39.9849 117.802 176.217 24.2209 -23.0684 -139.378 -32.404 11.7666 -231.757 PRESSAVG: 82680 1.13975 -6.80078 115.491 16.5547 51.581 -64.7057 74.906 -18.2955 -72.1382 GPRESSAVG: 82680 2.56637 -15.4165 123.741 26.8647 50.8386 -62.9516 68.7161 -20.8701 -73.0661 TIMING: 82680 CPU: 216.672, 0.0025428/step Wall: 216.672, 0.0025428/step, 8.47601e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 82680 427.6925 1383.1517 1816.9897 69.0209 -247169.9788 25888.4792 90.6036 0.0000 22133.8745 -195360.1668 191.6147 -217494.0412 -195292.0030 191.5472 -132.6904 -98.2700 533189.8923 -6.4725 -6.5537 PRESSURE: 82720 -73.7595 -127.768 88.0586 -3.36719 -82.1097 -42.5642 89.5594 -2.36485 -272.193 GPRESSURE: 82720 -77.9134 -116.983 88.8026 -32.2232 -44.9504 -29.8539 44.0677 -11.4414 -183.895 PRESSAVG: 82720 -14.1773 -30.8203 93.5444 42.3695 104.328 -10.7339 81.5212 31.9528 -166.153 GPRESSAVG: 82720 -12.2183 -23.8256 89.5122 40.095 105.03 -8.47844 80.324 27.5064 -168.415 TIMING: 82720 CPU: 216.773, 0.00253324/step Wall: 216.773, 0.00253324/step, 5.62943e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 82720 448.1693 1358.1985 1808.1818 78.5882 -246866.3827 25751.1776 92.8561 0.0000 22069.7264 -195259.4847 191.0593 -217329.2111 -195197.1891 191.6615 -142.6874 -102.2530 533177.8338 -25.3341 -25.2009 PRESSURE: 82760 55.7653 -97.8615 -66.7158 38.639 8.86785 -51.3028 -99.4651 8.4823 -86.2652 GPRESSURE: 82760 69.7501 -145.643 -94.2654 -8.3848 54.4984 -39.8792 -42.9667 -21.1303 -38.5758 PRESSAVG: 82760 72.8786 -86.0923 19.3936 64.8354 74.1084 5.86951 4.51453 49.6692 -149.994 GPRESSAVG: 82760 67.7382 -81.8878 27.7365 54.4258 75.5591 5.4944 -8.75234 51.6574 -148.891 TIMING: 82760 CPU: 216.875, 0.00254585/step Wall: 216.875, 0.00254585/step, 2.82872e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 82760 440.0488 1381.2184 1803.8602 71.8569 -247184.5510 25996.5553 95.3566 0.0000 22175.7848 -195219.8701 191.9775 -217395.6549 -195156.8284 191.3962 -7.2107 28.5576 532925.9060 -1.0025 -1.8646 PRESSURE: 82800 149.75 -61.9773 89.1138 48.2517 15.3583 -81.6272 57.025 -12.3146 -204.739 GPRESSURE: 82800 155.681 -135.974 62.089 102.938 62.6516 -60.2893 126.137 -68.7132 -138.273 PRESSAVG: 82800 72.0667 48.2254 38.8309 180.011 64.218 -44.7608 2.1162 16.2396 -108.535 GPRESSAVG: 82800 73.454 39.0746 33.0512 183.855 66.01 -50.1824 21.1019 19.4775 -112.043 TIMING: 82800 CPU: 216.977, 0.00253495/step Wall: 216.977, 0.00253495/step, 0 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82800 451.0552 1365.7271 1800.8852 77.1358 -247177.0834 26020.0873 92.1740 0.0000 22146.5462 -195223.4726 191.7244 -217370.0188 -195155.2175 192.1467 -13.2103 26.6867 532670.2749 9.2498 9.1403 TCL: Setting parameter langevintemp to 197 TCL: Setting parameter langevinpistontemp to 197 TCL: Running for 600 steps PRESSURE: 82800 148.905 -61.2164 86.3289 49.0123 21.5673 -81.9843 54.2403 -12.6713 -201.848 GPRESSURE: 82800 155.738 -135.832 62.1959 103.08 63.0024 -60.4525 126.244 -68.8759 -138.433 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 451.0552 1365.7271 1800.8852 77.1358 -247177.0830 26020.0874 92.1740 0.0000 22145.8704 -195224.1479 191.7185 -217370.0183 -195157.8906 191.7185 -10.4584 26.7689 532670.2749 -10.4584 26.7689 PRESSURE: 82840 23.5246 -142.408 15.29 -129.238 -34.0544 79.622 31.6105 154.331 2.40914 GPRESSURE: 82840 42.4753 -120.725 54.3498 -153.232 -12.3363 33.3457 11.2887 226.69 66.2749 PRESSAVG: 82840 75.3604 -126.781 62.0958 -74.7251 8.13219 -47.215 58.9486 29.2288 11.6421 GPRESSAVG: 82840 76.3072 -116.813 59.9723 -76.0334 3.19734 -52.3085 56.0436 22.5726 14.6705 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82840 CPU: 217.084, 0.00254661/step Wall: 217.084, 0.00254661/step, 0.000396139 hours remaining, 205.347656 MB of memory in use. ENERGY: 82840 439.9816 1355.2891 1804.0307 72.7778 -247120.1987 25951.2178 93.5357 0.0000 22173.6615 -195229.7047 191.9591 -217403.3661 -195164.6012 191.8358 -2.7069 32.1380 532580.3136 31.7116 31.3917 PRESSURE: 82880 -20.4387 -50.0778 111.175 -84.6113 -106.46 26.2385 187.244 107.503 -126.822 GPRESSURE: 82880 -11.042 -111.498 54.6927 -105.23 -105.549 4.04802 194.821 137.521 -33.5759 PRESSAVG: 82880 108.467 -81.6076 3.34194 -101.524 7.5677 -15.7565 50.8185 65.3876 -123.243 GPRESSAVG: 82880 109.746 -85.2282 3.68692 -107.012 12.2919 -8.20928 48.9423 70.5308 -127.872 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82880 CPU: 217.187, 0.0025649/step Wall: 217.187, 0.0025649/step, 0.000370485 hours remaining, 205.347656 MB of memory in use. ENERGY: 82880 467.2513 1335.4294 1817.2464 71.5009 -247054.9514 25902.3284 87.5718 0.0000 22195.9357 -195177.6875 192.1519 -217373.6232 -195109.5918 192.2141 -84.5735 -50.0555 533235.2125 -2.4028 -1.9447 PRESSURE: 82920 31.7366 93.7122 -69.8971 83.7374 211.446 36.1431 -30.3169 64.7792 -97.4018 GPRESSURE: 82920 97.8536 67.1873 -100.599 117.537 206.759 104.236 39.624 41.1819 -56.5428 PRESSAVG: 82920 -77.3303 62.8436 45.801 33.3744 66.8785 6.66978 102.86 70.6378 4.86935 GPRESSAVG: 82920 -81.0284 71.3518 42.9005 33.9637 64.9755 16.5571 102.043 61.1074 10.4635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82920 CPU: 217.289, 0.00256044/step Wall: 217.289, 0.00256044/step, 0.000341392 hours remaining, 205.347656 MB of memory in use. ENERGY: 82920 465.4291 1368.9504 1804.1888 71.6843 -246897.6085 25861.7800 92.7040 0.0000 22118.6942 -195114.1778 191.4832 -217232.8720 -195049.3984 191.6360 48.5935 82.6899 532918.6813 -1.8608 -1.8631 PRESSURE: 82960 111.952 -49.5159 81.0048 -62.9248 150.589 209.129 40.4141 150.291 42.197 GPRESSURE: 82960 147.237 -83.6913 195.464 -99.2424 200.393 264.018 -42.5933 115.037 71.6543 PRESSAVG: 82960 73.2648 -7.30765 26.2628 -6.41263 46.5377 62.5942 29.5856 47.3548 10.7987 GPRESSAVG: 82960 72.3023 -18.718 27.3021 5.90087 50.8696 58.4968 30.034 47.2302 7.63928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82960 CPU: 217.392, 0.0025534/step Wall: 217.392, 0.0025534/step, 0.000312082 hours remaining, 205.347656 MB of memory in use. ENERGY: 82960 432.2835 1374.6472 1810.1006 72.8716 -246891.8938 25845.6355 97.7848 0.0000 22167.0895 -195091.4812 191.9022 -217258.5707 -195021.5473 191.5409 101.5794 139.7613 532814.5937 43.5337 43.6037 PRESSURE: 83000 -160.336 -40.5277 -12.1288 -54.693 -85.7482 134.215 -80.6617 32.5299 -246.16 GPRESSURE: 83000 -75.651 23.7754 43.1773 -62.796 -54.7439 62.7925 -120.965 62.295 -257.395 PRESSAVG: 83000 62.2112 -74.0311 53.3969 -92.9291 -35.417 108.9 -14.5965 21.4445 -28.2253 GPRESSAVG: 83000 64.9737 -73.7029 60.5159 -95.8503 -39.964 108.457 -21.0309 24.4178 -25.9069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83000 CPU: 217.495, 0.00259544/step Wall: 217.495, 0.00259544/step, 0.000288382 hours remaining, 205.347656 MB of memory in use. ENERGY: 83000 459.9468 1365.6003 1816.1665 73.4840 -246856.5288 25737.6421 91.0352 0.0000 22231.4085 -195081.2453 192.4590 -217312.6538 -195014.1934 191.8215 -164.0815 -129.2634 533361.2260 -0.4770 -0.2991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83040 265.158 10.5071 58.5832 69.7192 162.542 -55.1407 -14.3891 -115.702 283.159 GPRESSURE: 83040 284.062 -90.233 76.8412 61.4125 224.079 -28.7163 -20.9492 -91.9835 308.047 PRESSAVG: 83040 -45.44 -24.7999 -69.2352 5.97061 94.8172 2.99762 -141.533 -79.9509 -16.5096 GPRESSAVG: 83040 -46.4117 -19.7562 -73.1135 -2.16766 92.6532 -4.75435 -142.753 -71.6031 -13.7163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83040 CPU: 217.637, 0.00352641/step Wall: 217.637, 0.00352641/step, 0.000352641 hours remaining, 205.347656 MB of memory in use. ENERGY: 83040 439.9196 1388.5723 1815.9822 79.3979 -247240.5033 26276.9518 87.3702 0.0000 22102.6003 -195049.7091 191.3439 -217152.3094 -194982.3114 192.0797 236.9533 272.0623 532784.2146 10.9559 10.8418 PRESSURE: 83080 118.938 31.4917 -97.4094 182.307 -14.4271 19.2699 -208.086 -37.9716 48.2702 GPRESSURE: 83080 182.008 36.5322 -0.449455 178.726 -10.5851 -24.3164 -193.661 22.1908 89.2154 PRESSAVG: 83080 59.5606 17.6104 126.202 125.619 33.4652 23.0902 36.7497 -34.7052 -7.752 GPRESSAVG: 83080 60.7187 16.9674 131.254 126.509 31.6563 24.5217 40.2837 -35.1115 -6.32465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83080 CPU: 217.738, 0.00254288/step Wall: 217.738, 0.00254288/step, 0.000226034 hours remaining, 205.347656 MB of memory in use. ENERGY: 83080 435.5478 1382.6348 1805.8444 74.5875 -246967.2603 25918.1079 93.5539 0.0000 22213.8286 -195043.1554 192.3068 -217256.9840 -194976.4353 192.1113 50.9271 86.8794 533339.7730 28.4246 28.6835 PRESSURE: 83120 -187.336 -41.4732 137.686 93.3055 27.6797 31.2343 161.218 -2.24091 -302.606 GPRESSURE: 83120 -180.687 -97.1449 207.949 74.603 74.0265 26.2535 142.997 54.7809 -238.253 PRESSAVG: 83120 19.5522 -43.7008 28.3102 99.0868 44.0122 13.6399 -25.0679 -35.5508 -12.9786 GPRESSAVG: 83120 13.8812 -48.862 18.5099 102.494 48.1801 12.1667 -23.9273 -35.0436 -11.7288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83120 CPU: 217.841, 0.00256527/step Wall: 217.841, 0.00256528/step, 0.000199521 hours remaining, 205.347656 MB of memory in use. ENERGY: 83120 458.6258 1393.5724 1809.4872 74.1967 -246947.0441 25870.5836 89.6091 0.0000 22269.6556 -194981.3138 192.7901 -217250.9694 -194914.7848 192.4253 -154.0873 -114.9710 533612.3544 16.8619 16.7775 PRESSURE: 83160 -148.666 100.69 22.9843 190.032 -106.586 -30.8632 90.5539 -7.42572 -110.4 GPRESSURE: 83160 -84.5326 64.0076 61.4018 189.787 -86.0677 -41.4149 44.0156 -28.2655 -75.3433 PRESSAVG: 83160 -22.3504 62.1905 48.3995 174.029 -68.7159 -20.5195 103.222 -29.0723 28.0296 GPRESSAVG: 83160 -12.676 67.5347 58.087 172.996 -71.0192 -15.5464 107.115 -39.3083 20.8675 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83160 CPU: 217.943, 0.00255841/step Wall: 217.943, 0.00255841/step, 0.00017056 hours remaining, 205.347656 MB of memory in use. ENERGY: 83160 424.1236 1375.8470 1805.8442 66.4056 -246814.4596 25706.3150 85.2055 0.0000 22416.5485 -194934.1701 194.0618 -217350.7186 -194865.1243 192.7443 -121.8840 -81.9812 534243.2783 -21.0122 -20.9426 PRESSURE: 83200 127.886 81.7224 -13.1957 103.01 131.708 -143.302 25.4241 -85.4918 206.328 GPRESSURE: 83200 157.532 97.203 25.9421 64.0606 146.993 -77.693 -37.9856 -80.3715 267.93 PRESSAVG: 83200 16.563 160.532 -36.7024 212.785 -5.81492 -60.1763 24.84 -5.89679 -55.2217 GPRESSAVG: 83200 14.8371 161.591 -41.7638 211.323 -3.11829 -62.5293 13.768 -2.35838 -56.5966 TIMING: 83200 CPU: 218.045, 0.00255554/step Wall: 218.045, 0.00255554/step, 0.000141974 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83200 462.3869 1365.9982 1808.5168 77.5734 -247061.9869 26063.3316 90.1613 0.0000 22338.3275 -194855.6912 193.3846 -217194.0187 -194790.6146 192.9567 155.3073 190.8187 533198.5034 -14.8245 -14.9593 PRESSURE: 83240 72.3438 34.1181 33.8248 27.0504 -148.966 -39.7575 -22.119 -2.09477 72.7617 GPRESSURE: 83240 107.947 47.0306 78.6237 80.9308 -107.16 -36.9446 -80.539 60.0644 108.875 PRESSAVG: 83240 11.6474 61.2812 22.1621 64.551 -23.3025 -83.1193 16.805 -38.4173 128.036 GPRESSAVG: 83240 9.70093 53.7983 23.5386 73.1266 -23.4315 -81.1801 21.3595 -35.7846 130.142 TIMING: 83240 CPU: 218.148, 0.00255484/step Wall: 218.148, 0.00255483/step, 0.000113548 hours remaining, 205.347656 MB of memory in use. ENERGY: 83240 450.1965 1352.4527 1820.3309 71.8866 -246809.9304 25901.5024 91.5798 0.0000 22269.5489 -194852.4326 192.7892 -217121.9815 -194783.5390 192.9987 -1.2870 36.5541 533294.7108 38.7936 38.8038 PRESSURE: 83280 -337.056 -13.1178 -26.6807 3.30108 -33.8414 -10.0435 -119.457 33.7673 -187.681 GPRESSURE: 83280 -289.012 26.7301 -69.5669 -111.963 -19.7179 -117.829 -120.798 63.8573 -140.784 PRESSAVG: 83280 -72.2643 -67.5189 10.1439 -63.2427 -32.1865 -30.3563 -75.1837 16.0229 58.8688 GPRESSAVG: 83280 -72.9154 -64.9306 4.45231 -69.3913 -33.0305 -37.4414 -75.3094 19.5248 59.8546 TIMING: 83280 CPU: 218.25, 0.00255763/step Wall: 218.25, 0.00255763/step, 8.52545e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 83280 456.0085 1388.4628 1812.9893 77.8232 -246590.0713 25595.1578 93.1819 0.0000 22397.0065 -194769.4413 193.8926 -217166.4478 -194700.8556 193.7041 -186.1931 -149.8380 533531.8913 -15.1940 -15.3638 PRESSURE: 83320 96.829 35.8122 -36.4221 123.326 177.391 19.3191 -68.3862 42.3479 -72.1514 GPRESSURE: 83320 112.426 36.0649 5.11197 125.737 234.068 -1.65877 -84.3759 114.764 -35.9559 PRESSAVG: 83320 -6.81342 10.2457 -22.107 61.8273 115.693 7.94031 -78.9044 39.9273 -50.8366 GPRESSAVG: 83320 -9.08874 10.6858 -16.1217 63.301 122.557 11.0319 -76.0411 32.3379 -55.5278 TIMING: 83320 CPU: 218.352, 0.00256503/step Wall: 218.352, 0.00256502/step, 5.70006e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 83320 448.9269 1431.6615 1798.2726 75.7987 -246979.7584 25977.1352 92.8958 0.0000 22358.6464 -194796.4213 193.5605 -217155.0677 -194726.3924 193.0385 67.3564 103.5125 532808.3951 19.3475 19.3134 PRESSURE: 83360 239.678 -258.955 -20.7475 -109.639 18.8251 -35.3644 11.6548 -46.1965 61.8816 GPRESSURE: 83360 283.921 -274.289 -6.4193 -76.4911 87.4585 -51.8599 22.9985 -10.7296 58.4252 PRESSAVG: 83360 -14.0205 -50.9896 -29.7043 69.6738 39.8902 53.9364 -36.7078 55.8635 8.64108 GPRESSAVG: 83360 -8.44662 -56.6755 -27.9435 70.8787 34.1225 60.2337 -37.8347 61.5855 8.22747 TIMING: 83360 CPU: 218.455, 0.00255035/step Wall: 218.455, 0.00255035/step, 2.83373e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 83360 461.1347 1388.9045 1830.5236 76.6486 -246824.3229 25908.2235 92.1748 0.0000 22331.7099 -194735.0033 193.3273 -217066.7133 -194668.6806 193.4637 106.7949 143.2681 532282.3500 11.5036 11.3011 PRESSURE: 83400 -51.2825 -154.647 -24.2234 -3.30177 -138.902 108.389 -15.5711 80.283 28.8497 GPRESSURE: 83400 -67.3105 -170.553 48.6281 -41.1073 -69.8265 93.7325 -28.1766 53.6128 86.4229 PRESSAVG: 83400 113.235 -148.701 -22.5387 4.77825 -3.60776 40.261 19.686 20.5355 -132.421 GPRESSAVG: 83400 108.754 -149.402 -19.4843 -3.10022 1.10842 39.5059 16.4335 15.8903 -131.167 TIMING: 83400 CPU: 218.556, 0.00254691/step Wall: 218.556, 0.00254691/step, 0 hours remaining, 205.347656 MB of memory in use. ENERGY: 83400 459.9579 1370.1618 1814.5387 66.9871 -246593.0636 25788.6211 89.6667 0.0000 22329.7873 -194673.3429 193.3107 -217003.1302 -194604.8208 193.4611 -53.7784 -16.9047 532311.3649 -7.5979 -7.1017 TCL: Setting parameter langevintemp to 198 TCL: Setting parameter langevinpistontemp to 198 TCL: Running for 600 steps PRESSURE: 83400 -50.3498 -153.573 -24.7823 -2.22714 -139.099 106.56 -16.1304 78.4547 29.6161 GPRESSURE: 83400 -66.9505 -170.511 48.1645 -41.0651 -69.7565 93.8186 -28.6406 53.6992 86.5603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 83400 459.9579 1370.1618 1814.5387 66.9871 -246593.0632 25788.6210 89.6667 0.0000 22329.1054 -194674.0246 193.3048 -217003.1300 -194607.8521 193.3048 -53.2777 -16.7156 532311.3649 -53.2777 -16.7156 PRESSURE: 83440 -10.8588 -3.8795 -73.87 97.6947 -3.09339 -33.129 -130.127 -54.1432 -118.378 GPRESSURE: 83440 64.6123 -80.796 -47.5934 171.703 55.1217 -39.2651 -102.077 -44.1545 -147.501 PRESSAVG: 83440 11.5328 -47.1466 25.4388 94.4722 -2.61425 -28.8804 -4.08603 -55.2145 51.734 GPRESSAVG: 83440 13.7306 -33.402 19.5079 94.485 -4.63232 -27.7074 -0.99419 -48.9542 50.4674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83440 CPU: 218.664, 0.00255346/step Wall: 218.664, 0.00255346/step, 0.000397204 hours remaining, 205.347656 MB of memory in use. ENERGY: 83440 440.3953 1413.0184 1809.0141 76.7946 -246376.7391 25617.1377 88.0123 0.0000 22321.0730 -194611.2937 193.2352 -216932.3668 -194545.8584 193.5168 -44.1099 -9.2558 533229.4155 20.2175 19.8552 PRESSURE: 83480 -188.609 33.515 66.512 80.7989 -14.5226 77.0888 15.9204 -0.290227 -331.056 GPRESSURE: 83480 -104.356 5.89431 22.4415 85.4318 8.47676 156.326 90.527 -23.8389 -323.23 PRESSAVG: 83480 -32.0675 20.2505 -27.0778 94.5973 148.021 -8.96834 -84.032 -53.1072 -87.2677 GPRESSAVG: 83480 -30.3333 13.5445 -33.9277 97.6255 143.09 -10.4175 -77.4552 -52.1064 -84.0288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83480 CPU: 218.766, 0.00254695/step Wall: 218.766, 0.00254696/step, 0.000367894 hours remaining, 205.347656 MB of memory in use. ENERGY: 83480 459.7095 1403.9373 1816.0054 64.8737 -246737.0551 25838.1281 92.4052 0.0000 22436.6738 -194625.3221 194.2360 -217061.9959 -194562.9606 193.7774 -178.0625 -139.7029 533674.8353 9.5619 9.5760 PRESSURE: 83520 -65.1715 43.2689 -61.4451 52.656 168.708 -5.47119 -74.5918 -84.358 -35.0247 GPRESSURE: 83520 -17.933 -38.7087 -65.6927 27.0003 219.69 -79.6718 -117.038 -1.47972 -19.7804 PRESSAVG: 83520 -107.281 -31.0172 9.56484 -18.317 90.6815 4.85432 -26.5757 -83.4022 -104.157 GPRESSAVG: 83520 -105.469 -37.9839 19.1246 -13.697 91.0175 -3.549 -31.8679 -78.189 -105.676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83520 CPU: 218.868, 0.00255417/step Wall: 218.868, 0.00255417/step, 0.000340557 hours remaining, 205.347656 MB of memory in use. ENERGY: 83520 444.3415 1388.9582 1813.9426 73.4864 -246699.7310 25964.2213 94.2974 0.0000 22300.5803 -194619.9033 193.0578 -216920.4837 -194549.2827 193.8881 22.8374 60.6588 533553.1042 -40.2524 -40.0425 PRESSURE: 83560 -56.747 68.2795 37.7048 104.1 106.06 196.847 58.9031 138.947 -296.818 GPRESSURE: 83560 -9.70402 33.7909 20.0565 101.688 129.167 115.652 -41.6704 202.03 -268.949 PRESSAVG: 83560 68.6317 88.7203 -110.241 116.734 169.643 39.2245 -99.8789 -28.144 -48.2868 GPRESSAVG: 83560 66.3337 93.0134 -114.029 119.628 167.411 35.2265 -99.2327 -32.1771 -44.5641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83560 CPU: 218.971, 0.00256623/step Wall: 218.971, 0.00256622/step, 0.00031365 hours remaining, 205.347656 MB of memory in use. ENERGY: 83560 444.8379 1397.7083 1817.4958 68.6205 -246590.1487 25778.8650 95.1425 0.0000 22421.1139 -194566.3649 194.1013 -216987.4788 -194504.9988 193.6767 -82.5019 -49.8286 533724.6756 63.3293 63.0601 PRESSURE: 83600 98.3968 45.8646 -19.2537 80.8323 -72.6408 1.14629 35.2667 -66.4778 47.7001 GPRESSURE: 83600 81.6154 -41.9376 70.7746 162.475 -34.2314 14.582 -13.7672 -119.183 139.234 PRESSAVG: 83600 41.7739 22.3436 -43.9091 53.3468 12.4658 29.7532 1.96216 -32.9937 -85.4732 GPRESSAVG: 83600 40.5265 22.4654 -37.3083 46.2087 15.5505 36.8386 -0.056583 -40.9131 -87.1242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83600 CPU: 219.073, 0.00254709/step Wall: 219.073, 0.00254709/step, 0.00028301 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83600 468.1012 1389.8510 1803.1540 70.8120 -246432.1661 25765.9767 88.0875 0.0000 22353.7678 -194492.4158 193.5183 -216846.1836 -194424.3876 193.2935 24.4854 62.2059 533526.1135 -10.4112 -10.3490 PRESSURE: 83640 35.224 36.3784 6.26539 99.9997 320.013 64.9736 27.351 57.7407 118.531 GPRESSURE: 83640 84.1853 -31.246 -87.422 55.6843 346.651 88.5001 21.0962 14.7954 139.407 PRESSAVG: 83640 -43.5183 59.6093 -38.2992 98.0575 121.594 63.2123 4.51877 19.1984 -82.1225 GPRESSAVG: 83640 -47.056 62.5508 -50.6836 98.0568 123.97 58.5342 3.32661 27.0754 -81.2161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83640 CPU: 219.175, 0.00255751/step Wall: 219.175, 0.00255751/step, 0.000255751 hours remaining, 205.347656 MB of memory in use. ENERGY: 83640 434.9851 1386.6978 1803.3463 73.6842 -246886.5042 26032.8192 86.1699 0.0000 22624.9987 -194443.8030 195.8664 -217068.8017 -194378.0738 194.1539 157.9226 190.0810 532832.1861 -1.3490 -1.4341 PRESSURE: 83680 -63.6176 -27.8551 -147.086 -13.1842 -74.5929 -134.332 -150.428 -93.2996 -239.262 GPRESSURE: 83680 -25.8314 23.2916 -137.88 20.6857 -25.2614 -79.0449 -51.3659 -105.1 -214.842 PRESSAVG: 83680 4.39305 0.974866 -59.8247 57.8465 105.994 -33.4692 -48.3773 -10.3904 -125.832 GPRESSAVG: 83680 6.60279 8.35992 -59.4233 54.5261 103.555 -35.5905 -40.7563 -8.84799 -125.226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83680 CPU: 219.277, 0.00255614/step Wall: 219.277, 0.00255614/step, 0.000227212 hours remaining, 205.347656 MB of memory in use. ENERGY: 83680 455.5276 1354.5617 1808.4297 82.4345 -246210.5793 25649.2222 93.5558 0.0000 22367.5637 -194399.2842 193.6377 -216766.8478 -194330.6095 194.5306 -125.8241 -88.6449 533398.1097 -5.1483 -5.0228 PRESSURE: 83720 -41.767 -67.7707 -40.2509 -87.0956 346.698 4.75172 -56.9548 31.4247 235.784 GPRESSURE: 83720 19.3402 -100.323 32.2832 -122.315 352.381 -18.5865 -70.6854 59.8141 271.497 PRESSAVG: 83720 -7.61982 -74.201 20.7551 -85.0806 94.9208 -87.624 9.51405 -47.8575 44.8321 GPRESSAVG: 83720 -9.79293 -78.3204 32.2678 -86.1231 98.3599 -82.0594 3.83961 -50.374 41.3002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83720 CPU: 219.38, 0.00255683/step Wall: 219.38, 0.00255683/step, 0.000198864 hours remaining, 205.347656 MB of memory in use. ENERGY: 83720 464.6519 1378.8351 1808.2420 67.1043 -246736.4315 26110.8101 91.4952 0.0000 22464.8407 -194350.4523 194.4799 -216815.2930 -194284.3592 194.4638 180.2383 214.4059 531970.7906 44.0444 43.2891 PRESSURE: 83760 -214.328 -27.6727 19.2433 22.7316 -13.8585 51.2686 0.289527 24.8536 -224.916 GPRESSURE: 83760 -174.73 -103.705 82.9276 51.0897 -13.04 104.624 18.6354 53.9013 -158.912 PRESSAVG: 83760 -116.527 -42.9968 -38.484 -29.2271 129.003 32.4985 -49.8748 27.9427 26.8866 GPRESSAVG: 83760 -120.498 -44.1484 -34.9094 -28.1546 129.183 33.9025 -56.0959 25.1742 31.0259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83760 CPU: 219.482, 0.00256048/step Wall: 219.482, 0.00256048/step, 0.000170699 hours remaining, 205.347656 MB of memory in use. ENERGY: 83760 439.5566 1408.0691 1824.4577 70.3557 -245929.4374 25396.6273 95.1969 0.0000 22443.9754 -194251.1987 194.2992 -216695.1741 -194186.4040 194.2633 -151.0340 -115.5607 533872.4651 13.1208 13.2370 PRESSURE: 83800 78.0995 -36.8673 63.081 70.12 98.9281 -74.9634 62.6043 -81.6831 64.4237 GPRESSURE: 83800 106.32 -31.1803 137.258 71.1575 141.214 -59.1489 83.454 -149.33 97.8744 PRESSAVG: 83800 -45.2979 -45.4717 1.30973 41.0899 107.946 0.540864 -9.71131 -21.9578 -82.7516 GPRESSAVG: 83800 -41.6747 -43.7482 -12.3989 50.7513 104.719 1.20122 1.7267 -21.5169 -84.2903 TIMING: 83800 CPU: 219.584, 0.00255971/step Wall: 219.584, 0.00255971/step, 0.000142206 hours remaining, 205.347656 MB of memory in use. ENERGY: 83800 480.9103 1359.8462 1808.2962 72.6865 -246418.5890 26018.1651 97.6197 0.0000 22387.5985 -194193.4665 193.8112 -216581.0650 -194130.7669 194.4567 80.4838 115.1360 533090.8368 -6.7013 -7.0820 PRESSURE: 83840 -212.641 -119.316 -62.2583 -54.8266 136.238 -73.9773 -3.35263 -76.4741 -162.192 GPRESSURE: 83840 -80.0474 -115.578 -76.5412 -5.83284 89.6989 -127.219 50.3758 -78.9489 -134.701 PRESSAVG: 83840 -69.4242 -72.2999 6.07623 27.0555 36.7565 -9.74362 33.7835 -3.54574 -4.34423 GPRESSAVG: 83840 -69.3374 -72.7188 14.7809 27.0242 41.7498 -15.5017 39.2389 -4.78919 -8.43099 TIMING: 83840 CPU: 219.687, 0.00255895/step Wall: 219.687, 0.00255895/step, 0.000113731 hours remaining, 205.347656 MB of memory in use. ENERGY: 83840 465.1692 1368.4234 1822.7239 80.9961 -246023.2007 25564.9377 100.4738 0.0000 22444.7868 -194175.6899 194.3062 -216620.4767 -194107.1657 194.9042 -79.5313 -41.6830 533918.0069 -12.3373 -12.0062 PRESSURE: 83880 46.0552 43.1673 -37.698 20.1163 -5.31458 -34.8037 37.6954 -96.8049 -1.43804 GPRESSURE: 83880 71.3915 46.7939 -40.3841 5.75642 25.1781 -108.255 13.311 -83.3195 53.0883 PRESSAVG: 83880 -187.099 -22.9587 2.74164 -3.8638 120.315 31.3025 74.7098 -6.96708 140.959 GPRESSAVG: 83880 -184.29 -26.6146 3.10762 0.754176 117.92 41.6729 56.6034 -2.71266 140.173 TIMING: 83880 CPU: 219.789, 0.00254741/step Wall: 219.789, 0.00254741/step, 8.49137e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 83880 438.9908 1396.4959 1806.8825 81.9058 -246132.6266 25671.6574 89.3300 0.0000 22456.5366 -194190.8275 194.4080 -216647.3642 -194122.3110 194.3097 13.1008 49.8860 533058.6477 24.7250 24.6009 PRESSURE: 83920 -293.112 77.4522 30.3164 31.4648 111.493 -32.8794 43.3313 -112.63 1.6749 GPRESSURE: 83920 -242.5 130.166 55.9909 15.4596 132.325 -37.6354 97.3321 -188.191 46.5649 PRESSAVG: 83920 0.731936 51.5405 -69.303 23.5326 -11.5334 -4.00228 -22.0958 -79.0513 -33.3497 GPRESSAVG: 83920 -2.23662 55.959 -73.5098 20.2204 -11.6064 -9.91345 -16.1324 -79.033 -29.2258 TIMING: 83920 CPU: 219.891, 0.00256212/step Wall: 219.891, 0.00256212/step, 5.6936e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 83920 462.1924 1408.1702 1831.9472 68.3892 -246210.6524 25655.5974 88.1022 0.0000 22517.8345 -194178.4193 194.9386 -216696.2538 -194111.7249 195.1129 -59.9815 -21.2032 533204.3759 -14.7170 -14.3563 PRESSURE: 83960 -227.924 4.37065 -141.443 -34.3693 -66.703 104.629 -109.371 42.0144 -270.79 GPRESSURE: 83960 -190.51 76.7493 -175.582 -143.631 -37.1419 95.4294 -76.1318 38.1464 -228.891 PRESSAVG: 83960 -107.832 -30.5345 -41.5896 -84.8029 112.137 105.477 -24.3435 35.9418 15.9363 GPRESSAVG: 83960 -107.673 -25.7647 -41.6295 -94.5663 107.684 96.9545 -23.2145 42.8142 18.3064 TIMING: 83960 CPU: 219.994, 0.00255726/step Wall: 219.994, 0.00255726/step, 2.8414e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 83960 458.9371 1376.6621 1815.9046 69.9107 -246043.2199 25542.0798 98.0608 0.0000 22504.9772 -194176.6876 194.8273 -216681.6648 -194109.2575 194.9202 -188.4724 -152.1810 532817.6383 6.7471 6.1060 PRESSURE: 84000 -294.12 95.1683 38.2589 110.864 65.4147 154.313 98.2127 140.673 -99.521 GPRESSURE: 84000 -257.093 131.688 16.2417 94.6072 85.7941 151.904 45.9162 126.659 -55.0536 PRESSAVG: 84000 -15.6191 11.1588 -74.5016 0.968651 -1.38816 7.72168 -36.4753 -28.7486 -35.8637 GPRESSAVG: 84000 -13.8925 8.22127 -74.1966 1.37831 -0.960942 11.2653 -39.6229 -33.021 -38.9776 TIMING: 84000 CPU: 220.097, 0.00258863/step Wall: 220.097, 0.00258863/step, 0 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 471.0901 1357.0874 1813.2330 79.5175 -245796.6256 25374.1478 104.9007 0.0000 22450.3319 -194146.3173 194.3542 -216596.6491 -194078.7119 194.3149 -109.4089 -75.4508 532692.1142 -17.6237 -17.9437 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 -295.794 95.292 39.257 110.987 69.44 156.352 99.2106 142.712 -101.357 GPRESSURE: 84000 -257.48 131.196 16.2293 94.1151 85.5186 152.389 45.9035 127.145 -54.73 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: 84000 471.0901 1357.0874 1813.2330 79.5175 -245796.6253 25374.1479 104.9007 0.0000 22449.6492 -194146.9995 194.3483 -216596.6488 -194079.1371 194.3483 -109.2369 -75.5639 532692.1142 -109.2369 -75.5639 PRESSURE: 84040 141.31 -25.464 -157.471 -16.2495 148.277 -84.4037 -109.318 -62.0579 148.985 GPRESSURE: 84040 149.818 -40.0058 -146.234 11.2947 171.659 -31.9502 -80.2559 -77.12 226.683 PRESSAVG: 84040 -18.6556 51.3512 -90.445 70.4651 98.3161 70.5063 -27.5422 78.2441 -83.4516 GPRESSAVG: 84040 -18.3213 45.9722 -86.9088 67.9862 97.4481 78.3358 -24.0268 74.383 -82.6476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84040 CPU: 220.237, 0.00255649/step Wall: 220.237, 0.00255649/step, 0.000397676 hours remaining, 205.355469 MB of memory in use. ENERGY: 84040 461.5573 1365.5475 1811.1016 84.8870 -246274.0898 25713.4293 101.4659 0.0000 22613.0736 -194123.0278 195.7631 -216736.1013 -194057.6062 194.2760 146.1907 182.7199 532144.4294 -1.2637 -1.1736 PRESSURE: 84080 -193.72 71.9182 -124.095 103.735 37.737 -98.5025 -92.2611 -161.656 -178.58 GPRESSURE: 84080 -180.393 107.245 -139.471 161.269 82.4782 -136.101 -62.7769 -165.209 -130.945 PRESSAVG: 84080 -46.1224 37.4891 -134.444 52.5036 45.4017 -57.652 -94.1831 -75.1121 -67.2604 GPRESSAVG: 84080 -48.3368 39.1385 -142.948 62.1505 52.0785 -63.6501 -91.9885 -75.007 -71.9092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84080 CPU: 220.34, 0.00255963/step Wall: 220.34, 0.00255963/step, 0.000369724 hours remaining, 205.355469 MB of memory in use. ENERGY: 84080 456.7612 1384.8217 1815.1694 72.4241 -245736.7149 25323.5432 95.6100 0.0000 22524.0468 -194064.3384 194.9924 -216588.3853 -194001.6500 194.9363 -111.5210 -76.2864 533027.3484 -22.6604 -22.7225 PRESSURE: 84120 -64.2204 -57.7354 76.1499 -8.75074 -232.591 -45.4814 90.4097 -126.526 -331.896 GPRESSURE: 84120 -49.9842 -12.5219 70.1301 -33.0935 -206.757 6.69843 101.377 -156.474 -264.407 PRESSAVG: 84120 17.3957 -4.78184 -9.23144 56.5368 17.7311 -30.773 12.9443 -110.227 -65.7046 GPRESSAVG: 84120 18.4331 -4.18144 -6.03094 56.3695 14.234 -31.3429 12.9983 -110.824 -62.7308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84120 CPU: 220.443, 0.00257047/step Wall: 220.443, 0.00257047/step, 0.00034273 hours remaining, 205.355469 MB of memory in use. ENERGY: 84120 473.0643 1376.3496 1824.9842 69.3213 -245816.4832 25347.3889 95.1235 0.0000 22570.0004 -194060.2510 195.3902 -216630.2513 -193993.0155 194.7386 -209.5691 -173.7161 533282.8867 -10.1926 -10.0212 LDB: ============= START OF LOAD BALANCING ============== 224.103 LDB: ============== END OF LOAD BALANCING =============== 224.103 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 224.105 PRESSURE: 84160 -17.9575 -128.177 -116.117 -129.805 66.551 -48.8694 -185.622 -54.1439 -159.042 GPRESSURE: 84160 23.3212 -84.9515 -183.541 -174.479 88.3332 -56.8124 -132.01 55.5445 -109.092 PRESSAVG: 84160 -35.8398 -59.367 -48.6342 -41.2639 61.7934 87.7799 -80.3916 30.0264 -7.14242 GPRESSAVG: 84160 -35.2654 -54.987 -45.7839 -48.0069 62.6337 93.1943 -89.3141 30.922 -8.01566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84160 CPU: 220.547, 0.00260649/step Wall: 220.547, 0.00260649/step, 0.000318571 hours remaining, 205.156250 MB of memory in use. ENERGY: 84160 461.9627 1418.8518 1805.4237 76.2606 -246201.0656 25594.7202 95.4326 0.0000 22726.2570 -194022.1570 196.7430 -216748.4140 -193956.9755 195.3331 -36.8163 0.8543 532914.3073 6.2704 6.4509 PRESSURE: 84200 31.3455 -95.3853 -85.7338 -90.1405 -16.5009 -110.571 -152.649 -79.6024 -19.6703 GPRESSURE: 84200 82.0654 -49.9472 -47.5527 -166.769 20.3832 -172.007 -143.395 -43.6089 5.52683 PRESSAVG: 84200 30.5501 -52.941 -123.735 -50.0152 83.5639 -51.2658 -201.517 -33.3116 -83.8326 GPRESSAVG: 84200 32.7254 -59.6496 -135.308 -48.0599 83.52 -52.9906 -195.119 -36.9767 -85.5248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84200 CPU: 220.649, 0.00256046/step Wall: 220.649, 0.00256046/step, 0.000284495 hours remaining, 205.468750 MB of memory in use. ENERGY: 84200 449.1918 1427.4429 1811.4320 74.3979 -245986.3518 25631.9105 93.0495 0.0000 22474.4738 -194024.4534 194.5632 -216498.9272 -193956.7264 195.1102 -1.6086 35.9918 532984.8832 10.0938 10.2402 PRESSURE: 84240 88.7729 13.7924 152.703 29.3484 -36.2335 0.690602 192.779 32.3201 2.26068 GPRESSURE: 84240 132.813 114.483 102.073 -26.5264 -27.1052 55.2507 210.013 47.9227 55.3071 PRESSAVG: 84240 57.9133 -82.6884 60.5693 -73.0091 -124.319 -61.053 44.055 -22.2603 46.0298 GPRESSAVG: 84240 58.0536 -85.7942 60.6986 -72.4489 -128.867 -54.6576 52.6767 -17.5893 50.1029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84240 CPU: 220.752, 0.00256173/step Wall: 220.752, 0.00256173/step, 0.000256173 hours remaining, 205.468750 MB of memory in use. ENERGY: 84240 458.3919 1401.2465 1822.9570 76.0000 -245970.9319 25693.8258 96.6836 0.0000 22468.6109 -193953.2162 194.5125 -216421.8271 -193886.6950 195.0576 18.2667 53.6716 532854.6265 -6.7919 -6.9035 LDB: ============= START OF LOAD BALANCING ============== 224.361 LDB: Largest compute 5788 load 0.018747 is 15.8% of average load 0.118778 LDB: Average compute 0.001353 is 1.1% of average load 0.118778 LDB: TIME 224.365 LOAD: AVG 0.118778 MAX 0.168415 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 205.469 MB LDB: TIME 224.365 LOAD: AVG 0.118778 MAX 0.168415 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: TIME 224.365 LOAD: AVG 0.118778 MAX 0.168415 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 224.367 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 224.371 PRESSURE: 84280 112.66 -138.04 6.24003 -100.471 -29.9032 -112.077 106.057 -112.018 -69.8221 GPRESSURE: 84280 160.905 -100.538 41.8978 -156.064 28.7021 -132.361 105.783 -123.577 -65.6755 PRESSAVG: 84280 62.484 -75.4024 -33.413 -40.7968 21.9696 -43.8127 56.0099 -22.1748 -12.182 GPRESSAVG: 84280 57.8156 -65.7499 -31.3851 -46.3641 26.5955 -57.6079 48.8001 -8.64702 -13.3565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84280 CPU: 220.865, 0.00282992/step Wall: 220.865, 0.00282992/step, 0.000251548 hours remaining, 203.875000 MB of memory in use. ENERGY: 84280 471.8743 1433.4343 1839.6026 70.5305 -246015.8390 25564.2102 101.5140 0.0000 22625.7420 -193908.9311 195.8728 -216534.6731 -193841.6752 195.0693 4.3114 41.3106 532994.3575 24.0905 23.6848 PRESSURE: 84320 100.206 1.85441 -122.908 62.3443 89.8023 -12.7973 -0.829328 -71.8776 -89.2958 GPRESSURE: 84320 109.205 83.3971 -201.55 8.7741 157.339 -36.5116 28.6554 -74.3109 -45.1722 PRESSAVG: 84320 53.4315 -104.37 -84.9552 -64.4007 47.35 -57.2144 28.0336 -98.4171 -88.101 GPRESSAVG: 84320 55.0457 -107.655 -78.3827 -54.2298 48.8914 -47.0249 23.9707 -116.266 -89.2541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84320 CPU: 220.967, 0.00254916/step Wall: 220.967, 0.00254916/step, 0.000198268 hours remaining, 203.875000 MB of memory in use. ENERGY: 84320 443.9847 1397.1732 1830.2305 87.7038 -245911.5764 25628.9998 104.6507 0.0000 22541.0943 -193877.7395 195.1400 -216418.8337 -193809.8562 195.7858 33.5708 73.7905 533492.4453 4.2268 4.8943 PRESSURE: 84360 -18.5234 -45.3218 -63.063 23.682 -44.9973 23.7366 13.3066 -14.7687 -106.779 GPRESSURE: 84360 10.8032 -71.9862 -71.4957 -13.1117 22.5503 34.7975 -24.6313 -20.4205 -99.5478 PRESSAVG: 84360 0.194663 -33.8571 -104.534 36.5007 32.0748 -17.9303 -4.95949 -64.5574 -103.741 GPRESSAVG: 84360 -1.25859 -32.9629 -112.204 30.7871 27.859 -25.2198 -9.4765 -56.2627 -97.9307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84360 CPU: 221.069, 0.00255902/step Wall: 221.069, 0.00255902/step, 0.000170601 hours remaining, 203.875000 MB of memory in use. ENERGY: 84360 457.3253 1418.8879 1817.5631 88.1258 -245673.5648 25556.4440 98.5299 0.0000 22367.2337 -193869.4552 193.6349 -216236.6889 -193802.9121 195.0920 -56.7667 -22.0648 533696.3923 -23.8239 -23.7767 PRESSURE: 84400 -229.872 47.6194 22.2764 51.1119 30.6766 -28.7914 35.3196 -43.1521 -90.2359 GPRESSURE: 84400 -227.281 36.9705 38.256 -19.812 51.9341 24.0634 26.3993 -117.017 -7.61562 PRESSAVG: 84400 -58.4041 28.8768 -119.985 77.0025 48.5624 42.3798 -72.1039 16.498 7.59048 GPRESSAVG: 84400 -59.2999 26.9035 -112.093 81.6651 53.3324 42.4583 -65.4504 17.9128 5.31902 TIMING: 84400 CPU: 221.171, 0.00254553/step Wall: 221.171, 0.00254553/step, 0.000141418 hours remaining, 203.875000 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: 84400 485.3937 1398.5278 1812.4834 75.1258 -246030.0067 25570.8554 95.6436 0.0000 22732.4356 -193859.5413 196.7964 -216591.9769 -193788.6840 195.5955 -96.4770 -60.9875 533231.7721 -0.7504 -0.2162 PRESSURE: 84440 130.219 123.301 -22.1547 39.3242 -72.9954 115.345 -57.8805 110.816 -37.9749 GPRESSURE: 84440 155.22 152.529 -66.2988 -23.6011 -26.0731 124.937 -19.9971 92.658 -11.7412 PRESSAVG: 84440 -4.99006 25.6542 4.97044 -20.159 98.8682 28.1578 -8.02709 20.4626 -27.1845 GPRESSAVG: 84440 -0.321116 29.3803 6.41016 -27.8498 94.0436 26.3794 -16.3809 13.8421 -26.6467 TIMING: 84440 CPU: 221.273, 0.00255472/step Wall: 221.273, 0.00255472/step, 0.000113543 hours remaining, 203.875000 MB of memory in use. ENERGY: 84440 468.2197 1391.7408 1817.1637 74.0757 -245876.6928 25697.0518 95.9437 0.0000 22532.3989 -193800.0986 195.0647 -216332.4975 -193733.8551 195.8338 6.4164 39.1351 533828.6529 22.2312 22.3586 PRESSURE: 84480 -51.2826 93.0521 -66.9799 -4.39635 191.102 81.5337 -136.353 106.608 -157.414 GPRESSURE: 84480 -13.1111 63.0978 -71.5557 39.7467 253.275 44.0173 -110.354 84.9949 -149.085 PRESSAVG: 84480 25.5764 54.6567 2.7776 -39.4624 51.7857 98.9656 -48.7549 110.913 -79.6938 GPRESSAVG: 84480 29.2837 58.0925 -3.5182 -41.1768 55.403 98.6062 -44.6967 113.578 -86.4643 TIMING: 84480 CPU: 221.376, 0.00256841/step Wall: 221.376, 0.00256841/step, 8.56137e-05 hours remaining, 203.875000 MB of memory in use. ENERGY: 84480 472.5490 1422.5239 1816.3717 74.7970 -246074.8416 25771.2975 91.9261 0.0000 22653.3706 -193772.0057 196.1120 -216425.3763 -193704.2639 196.0342 -5.8648 30.3594 533636.4682 -0.7772 -0.5925 PRESSURE: 84520 108.533 4.33286 -64.7415 -81.3148 -198.592 -11.0258 -63.5378 27.5176 -142.047 GPRESSURE: 84520 150.129 14.5892 42.4807 -6.89018 -126.164 -1.00034 -41.4335 36.5326 -141.163 PRESSAVG: 84520 37.8698 43.5468 3.99239 -59.2422 88.758 5.06436 -34.0203 31.5963 -91.1913 GPRESSAVG: 84520 35.04 37.2106 -4.20367 -46.2672 88.0594 10.6496 -25.1431 27.812 -86.7588 TIMING: 84520 CPU: 221.477, 0.00252963/step Wall: 221.477, 0.00252963/step, 5.62139e-05 hours remaining, 203.875000 MB of memory in use. ENERGY: 84520 457.6778 1424.5992 1813.1538 73.1087 -245716.3547 25498.8775 92.2549 0.0000 22582.3311 -193774.3517 195.4970 -216356.6828 -193708.1504 195.8720 -77.3687 -39.0663 533762.9371 11.8122 12.1135 PRESSURE: 84560 -78.6431 74.0887 66.0518 56.1155 341.679 77.8426 124.994 168.297 162.178 GPRESSURE: 84560 -13.6947 32.9795 156.867 97.6205 346.992 29.7767 109.711 158.887 206.004 PRESSAVG: 84560 14.7581 57.2317 76.5909 -2.40915 61.7168 47.7235 107.175 111.537 -18.1985 GPRESSAVG: 84560 14.5651 55.2308 85.5952 0.2433 62.084 44.6398 99.7185 111.554 -18.8403 TIMING: 84560 CPU: 221.58, 0.00255655/step Wall: 221.58, 0.00255655/step, 2.84061e-05 hours remaining, 203.875000 MB of memory in use. ENERGY: 84560 475.5109 1396.2108 1815.4321 74.3022 -245966.8462 25759.4127 91.0092 0.0000 22602.2114 -193752.7570 195.6691 -216354.9684 -193685.2164 195.5774 141.7377 179.7672 532699.5764 19.4255 19.2696 PRESSURE: 84600 -530.266 -38.6903 149.305 -13.4121 -151.925 -206.381 243.595 -170.047 -218.258 GPRESSURE: 84600 -479.407 -50.7182 201.307 20.0306 -137.558 -186.632 236.856 -177.288 -172.485 PRESSAVG: 84600 -130.119 51.5281 41.0032 64.8025 120.199 -33.5767 128.45 37.3318 -66.0574 GPRESSAVG: 84600 -134.458 63.2347 43.823 46.9521 126.866 -25.0419 138.147 33.0194 -67.2615 TIMING: 84600 CPU: 221.681, 0.00254694/step Wall: 221.681, 0.00254694/step, 0 hours remaining, 203.875000 MB of memory in use. ENERGY: 84600 459.7139 1451.6474 1833.7973 72.1394 -245513.8842 25310.2465 92.1641 0.0000 22607.0543 -193687.1213 195.7110 -216294.1756 -193617.1766 196.2877 -300.1495 -263.1502 534060.9132 -25.3258 -24.9511 TCL: Setting parameter langevintemp to 200 TCL: Setting parameter langevinpistontemp to 200 TCL: Running for 600 steps PRESSURE: 84600 -529.304 -38.8144 149.252 -13.5363 -148.346 -208.569 243.542 -172.235 -219.873 GPRESSURE: 84600 -479.192 -51.1156 200.854 19.6332 -137.35 -187.076 236.404 -177.732 -172.452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 84600 459.7139 1451.6474 1833.7973 72.1394 -245513.8844 25310.2465 92.1641 0.0000 22606.3619 -193687.8138 195.7050 -216294.1758 -193621.3517 195.7050 -299.1743 -262.9982 534060.9132 -299.1743 -262.9982 PRESSURE: 84640 -94.0886 181.013 -71.2869 164.804 173.262 -30.6183 13.911 -30.9071 -172.426 GPRESSURE: 84640 -28.2032 113.018 -37.4118 232.714 135.426 -44.1016 17.4458 14.8316 -101.598 PRESSAVG: 84640 -61.0414 13.729 49.0378 8.87058 150.879 -53.5496 136.534 -40.9085 -20.7965 GPRESSAVG: 84640 -56.4919 17.2116 47.8586 7.23762 147.423 -67.5741 133.151 -34.8318 -21.44 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84640 CPU: 221.79, 0.00256189/step Wall: 221.79, 0.00256189/step, 0.000398517 hours remaining, 203.875000 MB of memory in use. ENERGY: 84640 470.7625 1456.5214 1822.6145 80.7325 -246006.9855 25715.1494 90.0736 0.0000 22708.1432 -193662.9885 196.5861 -216371.1317 -193599.0589 196.3142 -31.0842 1.8748 533378.4667 23.0135 23.1636 PRESSURE: 84680 -100.373 67.4343 -204.746 88.6764 -39.1085 46.0093 -184.642 -20.7053 -185.262 GPRESSURE: 84680 -109.379 -23.7822 -193.444 124.026 7.05003 122.322 -193.277 -119.326 -117.032 PRESSAVG: 84680 -84.1308 18.467 7.52264 18.1039 27.3326 110.841 74.9622 80.6892 41.4292 GPRESSAVG: 84680 -85.0007 8.15882 6.30353 34.7766 23.4595 124.798 67.9547 75.4951 46.684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84680 CPU: 221.892, 0.002562/step Wall: 221.892, 0.002562/step, 0.000370067 hours remaining, 203.875000 MB of memory in use. ENERGY: 84680 436.5028 1429.5799 1829.5592 78.7735 -245448.0332 25353.2600 99.6037 0.0000 22637.5607 -193583.1934 195.9751 -216220.7541 -193508.0593 196.1552 -108.2477 -73.1202 533863.5115 -5.1230 -4.9524 PRESSURE: 84720 -189.456 -78.494 145.217 5.84481 230.583 40.7997 53.0682 -81.0311 144.222 GPRESSURE: 84720 -127.683 -109.084 144.97 27.5442 242.48 66.5609 2.08926 -105.119 177.87 PRESSAVG: 84720 -74.2622 -17.8196 -47.6813 44.9785 200.565 61.3567 -84.24 -40.6438 -149.551 GPRESSAVG: 84720 -72.7204 -15.8167 -40.9475 36.5974 196.594 49.2104 -94.6298 -33.021 -148.107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84720 CPU: 221.994, 0.00256086/step Wall: 221.994, 0.00256086/step, 0.000341448 hours remaining, 203.875000 MB of memory in use. ENERGY: 84720 449.6174 1384.3954 1822.9155 79.5443 -245668.7960 25548.5072 103.0389 0.0000 22662.3944 -193618.3828 196.1901 -216280.7772 -193551.5166 195.9548 61.7830 97.5554 532668.3249 -7.7492 -8.0777 PRESSURE: 84760 -338.727 69.6983 56.814 156.628 61.2617 138.304 -132.985 67.5068 -321.03 GPRESSURE: 84760 -259.182 21.3096 3.7561 199.099 -3.00941 149.584 -77.2625 68.1792 -235.727 PRESSAVG: 84760 -9.21601 -25.8286 143.894 56.7814 64.0192 170.434 -5.4434 69.9586 16.1782 GPRESSAVG: 84760 -12.7414 -26.7455 142.959 60.0443 68.9651 177.29 2.59592 65.391 14.7837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84760 CPU: 222.097, 0.00257032/step Wall: 222.097, 0.00257032/step, 0.00031415 hours remaining, 203.875000 MB of memory in use. ENERGY: 84760 466.1613 1408.8818 1813.3822 84.7823 -245245.9560 25153.4041 93.9815 0.0000 22646.0362 -193579.3266 196.0485 -216225.3629 -193509.3638 195.9688 -199.4984 -165.9730 533464.4151 23.6604 23.6691 PRESSURE: 84800 -189.942 -83.7652 -80.8276 12.9724 -172.299 20.3372 -153.35 -2.86775 32.7828 GPRESSURE: 84800 -172.833 -116.083 -112.712 62.2563 -99.2241 88.5372 -89.0194 -52.1546 48.8142 PRESSAVG: 84800 -62.9412 32.7351 -21.2125 130.054 23.5451 -10.8306 -156.052 -59.8203 143.496 GPRESSAVG: 84800 -62.0615 30.0777 -31.0492 124.382 24.5551 -11.6792 -151.107 -64.3821 140.952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84800 CPU: 222.2, 0.00255768/step Wall: 222.2, 0.00255768/step, 0.000284186 hours remaining, 203.875000 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: 84800 460.1973 1454.9121 1821.9183 70.0279 -245534.6628 25460.6301 88.8354 0.0000 22591.5735 -193586.5682 195.5770 -216178.1417 -193518.4138 196.4632 -109.8193 -74.4144 533434.1668 34.7001 34.4819 PRESSURE: 84840 -240.864 -20.6246 -141.711 69.4934 62.5775 -181.558 -103.292 -103.741 -102.703 GPRESSURE: 84840 -223.445 -76.8744 -123.05 91.0116 30.0154 -102.058 -87.8246 -142.547 9.56232 PRESSAVG: 84840 -86.8988 11.2084 -40.5626 107.722 8.93759 28.0984 -48.305 59.9058 22.7929 GPRESSAVG: 84840 -88.9648 3.6754 -32.9133 117.727 7.82478 26.3622 -52.5524 71.5791 24.9519 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84840 CPU: 222.302, 0.00256197/step Wall: 222.302, 0.00256197/step, 0.000256197 hours remaining, 203.875000 MB of memory in use. ENERGY: 84840 464.4783 1371.9894 1839.4461 82.3980 -245598.3519 25465.9758 83.9218 0.0000 22735.1271 -193555.0156 196.8197 -216290.1427 -193481.7045 196.1609 -93.6631 -61.2891 533112.0900 -18.3894 -18.7294 PRESSURE: 84880 161.356 25.5965 104.032 56.0148 -76.3212 -28.8772 224.454 80.9498 140.443 GPRESSURE: 84880 145.247 -16.2894 51.1058 53.6711 -22.5773 -43.388 166.184 164.536 203.975 PRESSAVG: 84880 -9.83093 -37.4183 -43.9229 26.6434 -39.9321 -180.16 34.3349 -78.3457 67.6668 GPRESSAVG: 84880 -11.8363 -38.2674 -41.4417 27.9787 -42.6596 -176.133 30.673 -83.1283 72.0006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84880 CPU: 222.405, 0.00256874/step Wall: 222.405, 0.00256874/step, 0.000228333 hours remaining, 203.875000 MB of memory in use. ENERGY: 84880 437.6159 1418.3557 1817.4235 76.5797 -245818.5141 25700.3905 95.5125 0.0000 22695.0017 -193577.6346 196.4724 -216272.6363 -193509.5261 196.3321 75.1593 108.8818 532480.4287 5.9679 5.8349 PRESSURE: 84920 -222.349 11.9819 -93.9856 21.3595 10.0309 -46.5084 65.3154 64.2442 -110.928 GPRESSURE: 84920 -130.396 34.4441 -34.4156 44.5973 -30.3311 -104.913 19.9135 54.6142 -53.7728 PRESSAVG: 84920 62.3369 3.85879 -104.144 22.6131 -7.17835 -54.2079 47.0706 56.4892 -23.0533 GPRESSAVG: 84920 61.5802 3.92493 -109.747 18.5905 -3.06135 -62.7551 50.5677 59.4547 -26.5079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84920 CPU: 222.507, 0.00254495/step Wall: 222.507, 0.00254495/step, 0.000197941 hours remaining, 203.875000 MB of memory in use. ENERGY: 84920 476.4167 1417.1793 1815.0973 74.6916 -245726.8830 25581.6884 103.4581 0.0000 22684.9334 -193573.4184 196.3852 -216258.3517 -193504.4313 196.5709 -107.7489 -71.4999 532868.9736 10.7017 10.6703 PRESSURE: 84960 220.924 -126.777 -29.533 -152.627 200.941 90.2711 15.6996 129.003 -97.9721 GPRESSURE: 84960 274.819 -54.2319 -54.8496 -85.952 281.537 70.2978 52.0744 73.2461 -130.593 PRESSAVG: 84960 -27.5425 -70.0879 51.184 -71.14 66.3889 -16.8574 156.53 62.6656 2.33052 GPRESSAVG: 84960 -18.3628 -65.6293 46.6188 -70.4026 61.2322 -14.5673 157.466 58.7318 -0.0160465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84960 CPU: 222.609, 0.00255748/step Wall: 222.609, 0.00255747/step, 0.000170498 hours remaining, 203.914062 MB of memory in use. ENERGY: 84960 449.3690 1437.0411 1821.0560 78.3115 -245943.2444 25820.6900 101.6345 0.0000 22658.6056 -193576.5367 196.1573 -216235.1423 -193507.9558 196.3397 107.9643 141.9213 533009.6483 13.7257 14.2845 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: 85000 -327.539 33.0437 -5.80224 -60.9546 39.6131 -16.4736 -33.9392 -42.024 -237.979 GPRESSURE: 85000 -264.789 58.2832 -13.9347 -43.6625 71.0535 -16.4543 -10.6976 -38.238 -224.659 PRESSAVG: 85000 -0.185512 -40.6054 -17.7356 -97.7576 110.351 39.2692 -18.7178 43.2157 -151.575 GPRESSAVG: 85000 -6.03777 -32.6941 -17.1104 -99.0328 114.159 49.3049 -11.5182 42.1366 -148.387 TIMING: 85000 CPU: 222.728, 0.00298796/step Wall: 222.728, 0.00298796/step, 0.000165998 hours remaining, 203.914062 MB of memory in use. ENERGY: 85000 471.1398 1426.6877 1812.3983 77.9308 -245562.9598 25550.3386 90.9511 0.0000 22581.9567 -193551.5569 195.4937 -216133.5135 -193479.9036 195.5666 -175.3016 -139.4648 534017.4341 -13.8032 -13.4219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 PRESSURE: 85040 18.0718 67.0309 -11.0113 19.4291 -140.012 -2.73031 -72.2189 -44.0991 -29.4119 GPRESSURE: 85040 65.784 21.6976 -58.2311 78.5394 -113.883 -20.4632 -63.4448 -62.6309 15.2785 PRESSAVG: 85040 55.445 44.4983 -36.4593 -32.6623 60.7246 7.85206 -94.3358 -31.0907 -67.4048 GPRESSAVG: 85040 54.9807 34.2276 -40.6419 -26.3337 62.0274 8.19611 -94.7848 -32.6492 -68.0012 TIMING: 85040 CPU: 222.833, 0.00261338/step Wall: 222.833, 0.00261338/step, 0.00011615 hours remaining, 203.914062 MB of memory in use. ENERGY: 85040 494.9722 1421.2226 1811.9862 70.3675 -245621.1602 25554.7163 95.8689 0.0000 22663.7563 -193508.2701 196.2019 -216172.0265 -193436.7460 196.1937 -50.4507 -10.9403 534070.6201 16.2550 16.3356 PRESSURE: 85080 -111.071 146.88 5.21807 165.93 114.403 -32.0501 -54.1225 -50.8853 -207.586 GPRESSURE: 85080 -64.1674 88.7717 -1.77464 138.712 85.9711 -27.2032 -69.0101 -41.6007 -124.111 PRESSAVG: 85080 60.1804 38.8107 -21.1805 16.2747 -2.12858 -9.21281 -90.9222 -44.0823 -43.6201 GPRESSAVG: 85080 60.4522 39.9206 -14.098 5.52028 -2.54571 -8.75109 -92.8919 -37.507 -43.4048 TIMING: 85080 CPU: 222.936, 0.00257863/step Wall: 222.936, 0.00257863/step, 8.59543e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 85080 474.3769 1428.6028 1815.8114 73.1968 -245748.7803 25598.8032 92.6074 0.0000 22739.1061 -193526.2757 196.8542 -216265.3818 -193457.2040 196.7968 -68.0848 -34.1025 533724.9221 4.8106 4.8339 PRESSURE: 85120 -488.304 107.724 -51.5571 105.149 -192.167 32.7625 -95.7803 -29.5791 -71.1178 GPRESSURE: 85120 -423.986 91.3248 -92.0462 117.475 -157.56 2.12165 -103.482 -6.44364 -60.7402 PRESSAVG: 85120 -71.2852 69.1228 -44.5382 81.4243 133.405 63.1931 -95.2312 25.2096 -21.7379 GPRESSAVG: 85120 -71.3175 68.5078 -48.7854 87.7593 132.04 58.9037 -97.6245 19.3818 -19.8392 TIMING: 85120 CPU: 223.039, 0.00256801/step Wall: 223.039, 0.00256801/step, 5.70669e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 85120 466.9990 1421.3635 1818.0756 70.8677 -245383.6510 25270.4207 96.1071 0.0000 22741.0275 -193498.7899 196.8708 -216239.8174 -193425.4599 196.6424 -250.5295 -214.0955 534532.6396 13.4606 13.6279 PRESSURE: 85160 109.382 -59.4149 -9.81173 -87.9726 179.36 -3.23802 1.10956 -27.902 -127.121 GPRESSURE: 85160 76.1213 -18.291 28.7317 -71.6807 231.693 -20.649 -35.2015 -15.2909 -41.5613 PRESSAVG: 85160 -74.9557 -41.1521 7.00228 -56.7091 94.4762 1.74882 -7.1871 -50.8555 -62.0659 GPRESSAVG: 85160 -75.7362 -36.1051 8.30144 -64.7306 98.6341 8.03358 0.362591 -43.4923 -65.751 TIMING: 85160 CPU: 223.141, 0.00256175/step Wall: 223.141, 0.00256175/step, 2.84639e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 85160 464.0633 1399.8128 1809.2339 79.2224 -245881.1533 25805.3905 90.4788 0.0000 22797.6355 -193435.3159 197.3609 -216232.9514 -193367.1844 197.0809 53.8736 88.7511 533518.2928 -14.1818 -14.2844 PRESSURE: 85200 -178.403 25.0285 24.9533 -112.411 85.4004 -2.03402 95.9638 50.1585 -188.297 GPRESSURE: 85200 -94.6132 14.9944 -53.3691 -107.256 55.7706 12.9483 156.883 71.5895 -142.62 PRESSAVG: 85200 18.988 13.7804 19.3947 -83.9782 101.519 -15.6214 65.6062 6.69714 -91.2869 GPRESSAVG: 85200 23.6742 13.2026 23.4146 -78.2474 99.3993 -21.4592 60.6502 6.90247 -92.8969 TIMING: 85200 CPU: 223.243, 0.00255402/step Wall: 223.243, 0.00255402/step, 0 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85200 446.3459 1409.1917 1811.5467 65.8940 -245245.3627 25281.7802 92.2706 0.0000 22662.2213 -193476.1123 196.1886 -216138.3336 -193401.6091 196.5414 -93.7663 -60.4877 533844.0458 9.7399 10.0589 TCL: Setting parameter langevintemp to 201 TCL: Setting parameter langevinpistontemp to 201 TCL: Running for 600 steps PRESSURE: 85200 -174.723 24.3317 23.0254 -113.109 85.184 -4.59126 94.0357 47.6014 -188.254 GPRESSURE: 85200 -94.2638 14.7839 -53.3265 -107.467 55.3542 13.1427 156.926 71.784 -141.713 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 446.3459 1409.1917 1811.5467 65.8940 -245245.3615 25281.7803 92.2706 0.0000 22661.5477 -193476.7847 196.1828 -216138.3324 -193407.3007 196.1828 -92.5976 -60.2075 533844.0458 -92.5976 -60.2075 PRESSURE: 85240 -193.175 10.2067 -90.1825 -136.264 -222.234 -110.155 -12.3291 -69.9864 -249.917 GPRESSURE: 85240 -148.153 -43.0218 -148.696 -74.0898 -221.556 -33.697 69.0029 -72.8787 -190.073 PRESSAVG: 85240 -21.4822 98.7648 -29.2823 -49.2508 80.8339 -16.5396 44.5824 24.1477 -108.419 GPRESSAVG: 85240 -19.3607 97.182 -35.1436 -54.1149 77.2851 -19.2118 46.3803 18.6287 -108.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85240 CPU: 223.352, 0.00256347/step Wall: 223.352, 0.00256347/step, 0.000398762 hours remaining, 203.914062 MB of memory in use. ENERGY: 85240 480.3681 1405.9393 1834.2640 80.4079 -245192.8308 25246.3449 89.7485 0.0000 22607.3139 -193448.4443 195.7133 -216055.7581 -193381.9566 196.0537 -221.7753 -186.5939 533687.9674 -16.3559 -16.8430 PRESSURE: 85280 -243.844 29.8651 -83.0457 -112.025 -47.3755 -59.5952 11.6791 -0.986208 154.068 GPRESSURE: 85280 -167.16 -6.26791 -58.1239 -109.274 -38.6641 -60.5228 -38.8993 -37.9435 166.744 PRESSAVG: 85280 -72.5638 -31.9997 -84.4559 -176.756 19.2731 -22.9243 7.39869 21.7027 84.7725 GPRESSAVG: 85280 -74.4613 -36.524 -81.0269 -164.584 15.9152 -23.0875 3.96508 21.7863 89.9752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85280 CPU: 223.454, 0.00255474/step Wall: 223.454, 0.00255474/step, 0.000369017 hours remaining, 203.914062 MB of memory in use. ENERGY: 85280 436.5918 1418.8456 1840.2387 71.5388 -245406.0628 25532.3127 96.5979 0.0000 22621.8370 -193388.1003 195.8390 -216009.9372 -193320.4424 196.2686 -45.7173 -13.0266 533884.8027 10.4939 10.4764 PRESSURE: 85320 -286.194 42.6609 184.29 2.97357 -11.6584 6.58635 285.35 103.699 -129.082 GPRESSURE: 85320 -287.329 14.4124 121.97 36.5605 10.3024 12.1249 279.552 97.6188 -43.7502 PRESSAVG: 85320 -15.3692 25.9143 -35.8597 -71.0666 -103.059 -94.6893 66.3761 -6.20282 8.67039 GPRESSAVG: 85320 -13.9094 34.9212 -35.4387 -78.923 -98.7174 -91.9079 63.3741 -4.98481 3.01951 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85320 CPU: 223.556, 0.00255962/step Wall: 223.556, 0.00255962/step, 0.000341283 hours remaining, 203.914062 MB of memory in use. ENERGY: 85320 465.7458 1436.5752 1795.0705 80.7106 -245138.3851 25314.0239 92.3900 0.0000 22538.5295 -193415.3396 195.1178 -215953.8691 -193348.9034 196.2741 -142.3116 -106.9257 534187.9652 -36.5860 -36.5358 PRESSURE: 85360 41.9296 -35.5324 -101.009 -23.1633 -303.038 -121.812 -77.2525 -63.198 -157.728 GPRESSURE: 85360 126.334 -65.9019 -75.5821 5.95772 -345.782 -103.554 -124.203 -65.8638 -96.9298 PRESSAVG: 85360 -23.8962 -3.88792 41.8447 -8.26793 -28.734 -21.6974 105.601 65.4968 77.9863 GPRESSAVG: 85360 -22.9222 -8.73006 31.5465 -8.11791 -33.5588 -20.6309 108.055 63.9962 81.9183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85360 CPU: 223.659, 0.00256628/step Wall: 223.659, 0.00256628/step, 0.000313657 hours remaining, 203.914062 MB of memory in use. ENERGY: 85360 482.5989 1404.4070 1818.1700 81.5118 -245194.3098 25441.8569 91.5413 0.0000 22513.7992 -193360.4247 194.9037 -215874.2239 -193291.7571 195.9332 -139.6123 -105.4592 534240.3523 8.4520 8.4791 PRESSURE: 85400 -1.63405 -32.9347 -127.8 32.0428 -223.553 175.984 -131.123 102.853 -29.0951 GPRESSURE: 85400 34.7145 -25.7065 -173.233 65.6345 -195.479 190.875 -80.5019 19.0346 13.2934 PRESSAVG: 85400 23.5843 78.5842 -84.3935 122.915 24.3972 -34.0524 -86.4667 -46.5733 -15.8112 GPRESSAVG: 85400 21.3308 87.0154 -77.881 125.349 25.8461 -36.0129 -85.5109 -46.1729 -15.4123 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85400 CPU: 223.762, 0.00256798/step Wall: 223.762, 0.00256798/step, 0.000285331 hours remaining, 203.914062 MB of memory in use. ENERGY: 85400 461.8999 1426.1037 1809.2976 71.6552 -245313.7523 25425.0955 87.2466 0.0000 22698.0994 -193334.3544 196.4992 -216032.4538 -193261.6124 196.6407 -84.7606 -49.1572 533692.5030 10.7235 10.5882 PRESSURE: 85440 -201.238 -47.4758 21.1288 36.6119 135.789 -14.8263 43.979 -137.023 -4.40295 GPRESSURE: 85440 -118.203 -101.573 61.9684 16.4562 125.487 51.1614 52.2582 -224.291 21.5704 PRESSAVG: 85440 72.8076 -18.5714 -13.9888 47.2114 73.9311 64.0049 3.61797 -40.5391 -149.741 GPRESSAVG: 85440 71.4538 -30.2412 -12.8674 47.5521 77.6629 58.9172 3.85213 -42.3965 -152.405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85440 CPU: 223.864, 0.00255417/step Wall: 223.864, 0.00255416/step, 0.000255416 hours remaining, 203.914062 MB of memory in use. ENERGY: 85440 463.5826 1390.6656 1824.1637 78.8440 -245286.3162 25429.7100 88.2809 0.0000 22731.3431 -193279.7264 196.7870 -216011.0695 -193209.0094 196.7870 -23.2840 9.6180 533910.9485 -1.0008 -1.0960 PRESSURE: 85480 298.6 90.2437 80.0188 187.484 149.518 -37.7394 117.036 -134.293 -195.51 GPRESSURE: 85480 327.184 141.996 65.4821 134.501 197.638 -41.2362 211.349 -153.916 -159.061 PRESSAVG: 85480 109.916 38.8203 -13.1415 119.636 120.485 66.7644 14.737 -48.2825 -95.8438 GPRESSAVG: 85480 106.358 40.9651 -15.6488 113.013 123.481 71.4653 21.5188 -46.0347 -95.1098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85480 CPU: 223.967, 0.00257107/step Wall: 223.967, 0.00257107/step, 0.00022854 hours remaining, 203.914062 MB of memory in use. ENERGY: 85480 455.9293 1394.7538 1820.0531 78.1170 -245769.0535 25798.5970 88.7944 0.0000 22911.1179 -193221.6911 198.3433 -216132.8090 -193153.5934 197.1319 84.2026 121.9207 533190.8733 44.8523 44.9098 PRESSURE: 85520 -88.6999 -180.076 -23.3116 -112.877 -241.721 17.5864 17.321 3.20108 -249.017 GPRESSURE: 85520 -32.9139 -234.217 -54.7593 -97.6357 -261.004 4.94824 -8.32017 34.971 -171.123 PRESSAVG: 85520 19.4257 6.27113 -38.9926 88.2992 95.1612 -54.909 -4.67451 -108.732 -138.024 GPRESSAVG: 85520 22.902 1.86986 -34.7472 91.4247 92.0021 -55.1343 -12.8556 -116.61 -138.388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85520 CPU: 224.07, 0.00257472/step Wall: 224.07, 0.00257472/step, 0.000200256 hours remaining, 203.914062 MB of memory in use. ENERGY: 85520 452.8316 1449.1981 1794.9518 66.0231 -245135.7243 25218.0451 91.1309 0.0000 22842.8608 -193220.6828 197.7524 -216063.5437 -193152.6366 197.2916 -193.1459 -155.0133 534408.1080 -7.8125 -7.8278 PRESSURE: 85560 -7.61223 115.413 -57.9412 151.238 -6.37362 65.7897 -41.3271 65.933 -7.40735 GPRESSURE: 85560 20.4646 223.017 -89.044 71.5673 16.0519 89.8536 27.1804 74.2806 42.172 PRESSAVG: 85560 74.1791 -3.22836 13.1255 55.7434 -116.096 84.5934 48.3996 86.9484 16.5085 GPRESSAVG: 85560 71.6742 -1.08439 10.3104 61.6158 -119.269 85.302 53.3889 99.1439 22.6765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85560 CPU: 224.173, 0.0025742/step Wall: 224.173, 0.0025742/step, 0.000171613 hours remaining, 203.914062 MB of memory in use. ENERGY: 85560 455.2268 1366.7656 1825.5023 81.4843 -245164.2750 25428.4656 91.4057 0.0000 22694.0116 -193221.4131 196.4638 -215915.4246 -193150.4942 196.7972 -7.1311 26.2295 533746.0601 -8.4695 -8.3062 PRESSURE: 85600 -89.0964 183.507 -1.19482 121.056 91.7512 -34.9358 -31.8048 -18.6604 8.0727 GPRESSURE: 85600 -100.409 135.448 -57.1535 124.8 145.238 -16.2105 2.86203 7.54792 69.1494 PRESSAVG: 85600 -4.51209 39.2921 -52.2779 38.5356 67.3694 27.289 -61.8489 35.7152 -67.3583 GPRESSAVG: 85600 -3.29897 45.3116 -51.5198 25.3072 67.1333 22.8355 -61.4915 29.9254 -68.6175 TIMING: 85600 CPU: 224.276, 0.00257687/step Wall: 224.276, 0.00257687/step, 0.000143159 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85600 449.8441 1369.4604 1828.3511 76.9334 -245227.7128 25362.3297 97.4376 0.0000 22842.6228 -193200.7336 197.7503 -216043.3564 -193129.8649 197.0961 3.5758 37.9928 533915.3035 -1.5003 -1.5944 PRESSURE: 85640 32.3813 88.7233 -27.822 -45.497 -14.3492 11.6953 -122.696 51.9456 49.0677 GPRESSURE: 85640 76.946 90.7836 -70.3202 -73.0763 33.0998 -8.43042 -101.889 23.7483 68.8146 PRESSAVG: 85640 -17.7696 57.8478 38.9203 -50.4428 -56.5074 -38.1719 -24.9792 -12.0488 79.1339 GPRESSAVG: 85640 -20.5392 52.3551 39.3953 -40.3603 -51.726 -26.3698 -30.5896 -12.7554 76.8027 TIMING: 85640 CPU: 224.379, 0.00257107/step Wall: 224.379, 0.00257107/step, 0.00011427 hours remaining, 203.914062 MB of memory in use. ENERGY: 85640 451.3010 1401.6201 1808.1965 77.1714 -245094.8241 25352.4460 101.3998 0.0000 22686.2402 -193216.4490 196.3965 -215902.6892 -193153.6217 196.9802 22.3666 59.6201 533526.1055 1.6190 1.5125 PRESSURE: 85680 59.8196 -32.1237 -24.3242 -93.8662 -115.819 -112.74 -136.187 -95.2166 -62.0002 GPRESSURE: 85680 115.626 -44.1166 -6.07538 -63.4196 -93.8612 -134.372 -146.916 -37.6658 -46.6595 PRESSAVG: 85680 131.456 105.41 1.9548 -0.730457 -24.5626 -87.9535 -101.188 -58.6209 -7.77972 GPRESSAVG: 85680 136.302 103.764 6.08197 -3.16014 -25.1986 -105.654 -101.065 -51.7528 -12.9024 TIMING: 85680 CPU: 224.481, 0.00256633/step Wall: 224.481, 0.00256633/step, 8.55444e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 85680 456.6093 1405.1251 1815.5807 72.8217 -245273.1384 25377.6722 95.7208 0.0000 22881.3549 -193168.2538 198.0856 -216049.6087 -193101.7529 197.4168 -39.3332 -8.2981 533471.7753 33.0378 32.7338 PRESSURE: 85720 -204.272 199.816 6.4962 135.234 125.134 103.148 -92.7382 107.913 -76.0378 GPRESSURE: 85720 -191.325 118.872 18.7685 96.8915 173.955 88.7876 -65.1661 60.7452 -42.1737 PRESSAVG: 85720 -35.5369 45.8432 11.4192 -10.6965 -68.2277 8.44015 -93.4804 13.0226 4.44368 GPRESSAVG: 85720 -31.0965 48.8039 11.7075 -8.56834 -77.4387 14.0717 -94.2317 10.9089 8.76731 TIMING: 85720 CPU: 224.584, 0.00256462/step Wall: 224.584, 0.00256462/step, 5.69916e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 85720 466.4967 1416.0910 1813.0234 74.2676 -245250.8613 25416.4358 92.7407 0.0000 22789.3870 -193182.4191 197.2895 -215971.8061 -193109.7846 196.9065 -51.7252 -19.8479 533714.9542 -33.1070 -33.2559 PRESSURE: 85760 74.8601 22.6765 -20.7253 20.4582 -150.492 36.6219 -73.606 47.1692 50.7826 GPRESSURE: 85760 129.076 -24.6578 -56.0013 35.9931 -149.745 71.6191 -81.55 64.6951 86.4691 PRESSAVG: 85760 50.4927 -14.7777 -22.1999 -54.3413 -18.6084 -23.526 -108.618 -12.8501 13.7647 GPRESSAVG: 85760 46.2697 -20.4109 -27.075 -52.6801 -13.9148 -19.1099 -103.068 -14.9125 14.3359 TIMING: 85760 CPU: 224.686, 0.0025557/step Wall: 224.686, 0.0025557/step, 2.83966e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 85760 458.6874 1371.4615 1825.0355 72.2733 -245250.5916 25519.2614 94.0524 0.0000 22773.0957 -193136.7244 197.1484 -215909.8201 -193069.3447 196.9702 -8.2832 21.9334 533487.2958 15.2164 15.5636 PRESSURE: 85800 -112.308 37.4545 -105.098 97.1088 35.0874 40.6005 -104.241 96.6476 -21.0139 GPRESSURE: 85800 -91.256 -42.3368 -78.4446 179.117 72.6247 41.1405 -95.4173 61.5486 20.7938 PRESSAVG: 85800 -122.96 63.0217 -50.8848 96.5185 -59.9377 -0.146912 -74.5254 33.7119 96.3137 GPRESSAVG: 85800 -123.257 56.7746 -49.9725 96.6765 -60.5403 4.42666 -75.0684 32.9398 96.7725 TIMING: 85800 CPU: 224.788, 0.00254955/step Wall: 224.788, 0.00254955/step, 0 hours remaining, 203.914062 MB of memory in use. ENERGY: 85800 474.9056 1407.3890 1803.2587 68.5885 -245281.7920 25559.2762 98.1735 0.0000 22746.8932 -193123.3073 196.9216 -215870.2005 -193051.6647 196.7809 -32.7448 0.7208 533703.4425 -28.8613 -29.0084 TCL: Setting parameter langevintemp to 202 TCL: Setting parameter langevinpistontemp to 202 TCL: Running for 600 steps PRESSURE: 85800 -110.777 36.7805 -104.098 96.4345 35.7871 42.5743 -103.24 98.6213 -23.6803 GPRESSURE: 85800 -91.418 -42.9937 -78.4171 178.46 73.3118 41.1998 -95.3897 61.6078 21.2371 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 85800 474.9056 1407.3890 1803.2587 68.5885 -245281.7924 25559.2763 98.1735 0.0000 22746.2066 -193123.9942 196.9157 -215870.2008 -193057.2733 196.9157 -32.8901 1.0436 533703.4425 -32.8901 1.0436 PRESSURE: 85840 -228.635 -20.5781 49.6999 75.545 -172.665 66.5077 48.0361 90.9448 32.1093 GPRESSURE: 85840 -175.449 60.0898 63.0104 -7.82631 -129.891 89.5743 22.5558 25.3195 41.7061 PRESSAVG: 85840 150.233 19.6737 17.1874 96.9572 47.7511 56.4428 21.0275 119.729 0.461542 GPRESSAVG: 85840 149.801 37.1584 23.5697 88.2615 48.3985 50.736 10.9336 127.929 0.0556217 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85840 CPU: 224.896, 0.00256044/step Wall: 224.896, 0.00256044/step, 0.000398291 hours remaining, 203.914062 MB of memory in use. ENERGY: 85840 468.3653 1378.9100 1821.9511 73.4169 -245175.7762 25380.7196 96.5857 0.0000 22784.7098 -193171.1179 197.2490 -215955.8277 -193105.8166 197.5451 -123.0637 -87.8780 533380.3321 66.1484 66.0850 PRESSURE: 85880 -137.258 93.2472 47.4931 249.465 40.9088 -2.27195 55.0592 -50.5308 -88.3405 GPRESSURE: 85880 -105.301 6.59202 4.18579 259.459 84.6521 -38.3328 63.5983 1.49242 -60.7233 PRESSAVG: 85880 -84.5941 36.4332 84.6864 177.934 5.02542 12.0674 87.1781 -17.1844 -43.0299 GPRESSAVG: 85880 -90.0485 28.7535 86.2006 188.671 7.71435 19.0784 91.3101 -30.2004 -41.3458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85880 CPU: 224.998, 0.00255028/step Wall: 224.998, 0.00255029/step, 0.000368375 hours remaining, 203.914062 MB of memory in use. ENERGY: 85880 458.3103 1392.8935 1824.0236 77.5684 -244985.2858 25308.5741 92.8829 0.0000 22698.0402 -193132.9929 196.4987 -215831.0331 -193065.0297 196.9299 -61.5634 -27.1241 533661.1256 -40.8662 -41.2266 PRESSURE: 85920 188.457 -55.4285 132.63 1.97871 109.071 62.9271 119.998 6.6158 -126.14 GPRESSURE: 85920 210.365 -17.9581 113.545 -34.7999 120.248 11.9187 77.7296 -11.8648 -59.3628 PRESSAVG: 85920 175.095 -27.4355 -47.8646 87.5142 22.8611 -2.26953 -50.3489 -56.309 -74.277 GPRESSAVG: 85920 174.591 -24.6378 -58.8926 84.5472 26.4615 -7.00216 -40.5498 -51.8934 -78.6184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85920 CPU: 225.101, 0.0025605/step Wall: 225.101, 0.0025605/step, 0.0003414 hours remaining, 203.914062 MB of memory in use. ENERGY: 85920 486.7669 1402.5408 1820.8651 65.3499 -245163.0097 25396.4401 88.2057 0.0000 22778.8507 -193123.9905 197.1983 -215902.8412 -193054.8493 197.2470 57.1295 90.4166 533153.0833 41.2264 40.8114 PRESSURE: 85960 -75.7743 236.004 -16.9676 212.963 -111.115 170.945 6.13148 152.372 -71.6269 GPRESSURE: 85960 -7.55767 252.961 -73.8916 193.362 -72.1459 165.079 67.0425 128.703 -74.7487 PRESSAVG: 85960 68.1854 75.976 84.0661 86.3955 -86.577 124.231 84.7028 92.7752 -122.848 GPRESSAVG: 85960 71.4814 73.0438 87.9001 78.2493 -89.6102 120.118 73.1389 95.8247 -123.5 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85960 CPU: 225.203, 0.00256449/step Wall: 225.203, 0.00256449/step, 0.000313438 hours remaining, 203.914062 MB of memory in use. ENERGY: 85960 458.8836 1412.3620 1812.7543 80.4836 -245052.9146 25279.8890 94.5465 0.0000 22843.6941 -193070.3015 197.7596 -215913.9956 -192997.3601 197.5049 -86.1721 -51.4841 533241.0969 -47.0797 -47.2097 PRESSURE: 86000 -227.264 29.1052 18.4332 19.0842 54.6836 30.7111 25.2374 46.4894 -80.4556 GPRESSURE: 86000 -204.205 39.737 13.5897 -6.27283 67.1946 -4.76856 65.7584 51.3696 -9.54166 PRESSAVG: 86000 -10.1907 48.4776 43.7557 31.012 7.62345 0.687435 59.9489 -6.57592 -21.8295 GPRESSAVG: 86000 -7.0383 52.2746 46.1176 33.2202 4.74452 1.87988 62.0865 -3.62225 -22.8188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86000 CPU: 225.308, 0.0026081/step Wall: 225.308, 0.0026081/step, 0.000289789 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86000 456.8565 1468.2756 1800.2505 70.3873 -244740.3375 25097.7511 105.3806 0.0000 22787.9448 -192953.4910 197.2770 -215741.4358 -192883.8059 197.4136 -84.3453 -48.8508 533347.7299 -8.1323 -8.3709 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 -7.74087 160.133 -2.95224 119.907 -4.44491 -28.1446 23.034 43.2923 49.7684 GPRESSURE: 86040 30.9442 130.512 39.445 115.193 85.8559 -49.6622 -73.4461 38.0163 29.8828 PRESSAVG: 86040 -32.1399 75.1795 -6.05317 44.0271 25.8786 -49.3155 -1.16211 -9.17193 -5.16582 GPRESSAVG: 86040 -33.0372 78.6425 -9.64822 40.8059 24.3814 -44.9056 -2.13737 -18.0304 -3.30046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86040 CPU: 225.451, 0.0035901/step Wall: 225.451, 0.0035901/step, 0.00035901 hours remaining, 203.914062 MB of memory in use. ENERGY: 86040 465.7511 1391.0415 1813.7856 82.0470 -245143.3336 25523.7592 101.5552 0.0000 22843.1615 -192922.2326 197.7550 -215765.3941 -192853.9166 197.7625 12.5276 48.8943 532970.6514 -3.8090 -3.9854 PRESSURE: 86080 -0.0559483 258.576 40.9138 252.407 -24.1593 -178.741 64.8078 -56.5744 19.0618 GPRESSURE: 86080 17.5698 207.267 82.3334 304.271 56.6449 -169.643 19.6758 -84.9939 29.2829 PRESSAVG: 86080 -43.921 158.057 -18.7447 133.396 42.6355 22.493 2.57896 123.469 20.9388 GPRESSAVG: 86080 -43.4437 142.12 -11.1954 141.408 46.1625 19.1673 -4.66335 123.061 16.3413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86080 CPU: 225.554, 0.00256599/step Wall: 225.554, 0.00256599/step, 0.000228088 hours remaining, 203.914062 MB of memory in use. ENERGY: 86080 465.2730 1439.5407 1817.8868 75.7817 -245087.9190 25450.7110 93.1435 0.0000 22871.2647 -192874.3176 197.9983 -215745.5823 -192811.6947 198.0851 -1.7178 34.4992 533252.0312 6.5511 6.3534 PRESSURE: 86120 -261.63 103.799 -166.022 117.516 94.6228 -131.607 -123.832 -45.1512 17.514 GPRESSURE: 86120 -247.315 77.0523 -115.469 189.662 151.936 -81.3118 -148.515 -27.5469 45.5494 PRESSAVG: 86120 -32.1156 226.178 -48.8901 225.787 -26.6325 -76.5337 -25.1718 31.4309 64.9025 GPRESSAVG: 86120 -33.9159 238.717 -48.8256 218.989 -29.1725 -73.6414 -11.2959 33.2569 69.7677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86120 CPU: 225.656, 0.00256406/step Wall: 225.656, 0.00256406/step, 0.000199427 hours remaining, 203.914062 MB of memory in use. ENERGY: 86120 471.8067 1411.1295 1824.7097 72.7214 -244959.0294 25489.0621 93.2794 0.0000 22785.6020 -192810.7185 197.2567 -215596.3205 -192743.0233 198.2638 -49.8312 -16.6099 533251.5147 2.0515 2.2264 PRESSURE: 86160 -12.2456 226.354 -40.3551 245.694 91.1255 -25.2167 93.9469 12.7651 -1.11748 GPRESSURE: 86160 -11.0053 267.7 4.77725 215.755 162.719 -0.358878 75.2475 32.751 27.5354 PRESSAVG: 86160 -42.7596 111.425 -95.1488 127.968 20.1127 -56.462 0.104065 10.997 4.25974 GPRESSAVG: 86160 -43.0957 115.107 -101.656 127.387 22.0959 -60.6795 0.792946 8.85754 2.41543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86160 CPU: 225.759, 0.00255786/step Wall: 225.759, 0.00255786/step, 0.000170524 hours remaining, 203.914062 MB of memory in use. ENERGY: 86160 455.2746 1396.9164 1816.9604 74.5488 -244852.6888 25299.6699 92.6559 0.0000 22999.0393 -192717.6234 199.1045 -215716.6627 -192651.3848 198.4459 25.9208 59.7498 533306.9338 -6.1290 -6.1948 PRESSURE: 86200 67.3645 93.6565 -85.3504 163.765 51.3309 58.6962 40.8853 -19.2954 151.928 GPRESSURE: 86200 166.159 128.834 -10.5063 155.054 16.0608 100.298 29.3095 3.54745 191.595 PRESSAVG: 86200 -10.561 65.6848 -18.7081 118.563 -30.2152 13.7006 110.984 -5.09973 43.6693 GPRESSAVG: 86200 -8.92545 61.057 -17.8679 131.964 -29.7355 18.7444 108.163 3.45083 41.992 TIMING: 86200 CPU: 225.861, 0.00255561/step Wall: 225.861, 0.00255561/step, 0.000141978 hours remaining, 203.914062 MB of memory in use. ENERGY: 86200 482.6155 1411.7191 1812.6200 77.5232 -244950.3922 25516.4907 95.0164 0.0000 22912.5667 -192641.8406 198.3559 -215554.4073 -192578.9768 198.5272 90.2077 124.6049 533293.5772 0.9644 1.1104 PRESSURE: 86240 77.808 -25.0428 12.5303 1.7756 142.997 104.506 63.1862 32.2865 7.1801 GPRESSURE: 86240 168.859 7.06438 -27.8374 -82.1924 157.699 58.7244 51.4217 47.6243 17.4767 PRESSAVG: 86240 40.7456 70.3555 21.1286 109.453 19.0873 36.8794 113.472 -41.6785 -73.3956 GPRESSAVG: 86240 41.4189 73.1779 15.8392 95.0915 17.3282 31.3471 106.986 -44.5862 -71.2637 TIMING: 86240 CPU: 225.963, 0.00255352/step Wall: 225.963, 0.00255352/step, 0.00011349 hours remaining, 203.914062 MB of memory in use. ENERGY: 86240 432.2057 1414.8433 1814.5502 75.1647 -244680.5566 25190.1130 94.8825 0.0000 23027.2525 -192631.5447 199.3487 -215658.7972 -192566.0848 199.2664 75.9951 114.6782 532605.3370 -4.5209 -4.1722 PRESSURE: 86280 -133.208 34.4589 14.3587 137.271 -7.69963 54.2184 22.6786 24.1985 -223.635 GPRESSURE: 86280 -68.068 -29.6146 75.5852 195.502 -10.3828 98.3317 -64.5223 57.4679 -190.236 PRESSAVG: 86280 50.3545 46.5542 59.1409 108.963 -29.0343 122.748 76.04 63.5822 -68.0349 GPRESSAVG: 86280 54.1523 38.3322 63.2847 115.07 -32.0634 134.003 77.2442 53.9656 -67.7513 TIMING: 86280 CPU: 226.065, 0.00254994/step Wall: 226.065, 0.00254994/step, 8.49981e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 86280 462.8095 1409.7802 1832.1680 78.7067 -244450.4434 24998.1398 100.0746 0.0000 22977.7364 -192591.0282 198.9200 -215568.7646 -192519.0207 198.9033 -121.5142 -89.5624 532968.2823 -15.5716 -15.2208 PRESSURE: 86320 367.612 -42.8842 9.61502 89.0332 -7.60838 16.6346 42.6399 51.9202 -86.9219 GPRESSURE: 86320 414.873 -22.5177 19.4646 82.4629 42.9877 27.6551 11.1587 71.2168 -85.1987 PRESSAVG: 86320 131.599 91.3229 -27.486 211.597 55.0096 -14.8597 -10.4431 -7.42923 -93.357 GPRESSAVG: 86320 129.354 98.1507 -23.1931 212.044 58.9034 -26.4041 -12 -3.36376 -94.9059 TIMING: 86320 CPU: 226.167, 0.00255787/step Wall: 226.167, 0.00255787/step, 5.68416e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 86320 453.1473 1480.4760 1813.2862 77.6708 -244802.6818 25395.2137 100.0042 0.0000 22857.7746 -192625.1090 197.8815 -215482.8836 -192555.4525 199.2814 91.0273 124.2207 532165.0722 31.0838 31.1173 PRESSURE: 86360 -189.72 49.6316 50.2548 100.337 -72.5285 1.81047 73.0833 36.0103 -19.4186 GPRESSURE: 86360 -127.925 49.4992 29.4628 77.9182 -44.8031 41.0502 78.0005 -9.67575 -4.45092 PRESSAVG: 86360 103.494 36.2215 16.7941 135.874 -24.8381 -69.3864 51.9154 -31.7123 -110.104 GPRESSAVG: 86360 99.6526 33.0394 18.2089 136.552 -22.959 -65.6317 51.5626 -26.0998 -108.56 TIMING: 86360 CPU: 226.27, 0.00256792/step Wall: 226.27, 0.00256792/step, 2.85325e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 86360 496.4936 1429.2180 1820.5527 85.0478 -244477.5229 25057.5016 98.4384 0.0000 22909.0198 -192581.2510 198.3251 -215490.2708 -192515.9576 199.0847 -93.8891 -59.0597 532392.7076 -10.4827 -10.6222 PRESSURE: 86400 330.032 166.645 -39.0811 88.8666 -193.538 -176.538 -30.9149 -109.696 -38.0196 GPRESSURE: 86400 375.965 163.961 -79.6365 95.09 -156.584 -128.323 -129.008 -176.885 -16.9128 PRESSAVG: 86400 126.539 139.464 -79.1533 123.739 -112.163 -92.2195 -61.0825 -34.4897 17.5772 GPRESSAVG: 86400 121.873 140.651 -90.0709 122.611 -109.911 -81.783 -52.2451 -45.6303 20.1907 TIMING: 86400 CPU: 226.372, 0.00255022/step Wall: 226.372, 0.00255022/step, 0 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86400 466.5927 1414.1780 1810.2070 75.8597 -244848.3714 25305.6044 101.7583 0.0000 23095.7634 -192578.4078 199.9418 -215674.1712 -192504.0963 199.1833 32.8250 67.4896 531828.1634 10.6512 10.7176 TCL: Setting parameter langevintemp to 203 TCL: Setting parameter langevinpistontemp to 203 TCL: Running for 600 steps PRESSURE: 86400 331.544 167.408 -38.2465 89.6302 -193.545 -176.825 -30.0806 -109.983 -37.3051 GPRESSURE: 86400 375.942 163.434 -79.8677 94.5633 -155.88 -128.381 -129.239 -176.944 -16.725 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 466.5927 1414.1780 1810.2070 75.8597 -244848.3701 25305.6044 101.7583 0.0000 23095.0718 -192579.0982 199.9358 -215674.1699 -192508.8189 199.9358 33.5647 67.7791 531828.1634 33.5647 67.7791 PRESSURE: 86440 34.4133 191.056 24.1584 179.142 -264.428 35.4967 9.86193 47.4009 -195.584 GPRESSURE: 86440 88.0914 139.576 54.8924 170.727 -249.748 33.2433 -43.9057 22.9037 -156.309 PRESSAVG: 86440 205.619 85.1578 35.4672 29.3366 -106.685 -153.582 42.8634 -119.202 -56.0729 GPRESSAVG: 86440 206.636 91.938 49.8037 30.2577 -103.724 -162.488 30.1224 -107.196 -59.001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86440 CPU: 226.48, 0.00255415/step Wall: 226.48, 0.00255415/step, 0.000397312 hours remaining, 203.914062 MB of memory in use. ENERGY: 86440 466.6776 1420.4929 1837.3742 82.9426 -244502.6976 25064.3630 101.8908 0.0000 23025.8911 -192503.0654 199.3369 -215528.9566 -192434.3099 199.3960 -141.8660 -105.9884 532767.2257 14.2870 14.6370 PRESSURE: 86480 -107.604 146.963 -113.974 153.336 102.563 -54.7443 -114.097 -75.403 254.495 GPRESSURE: 86480 -72.7552 68.1253 -114.067 259.023 153.308 -89.0175 -115.804 -9.44404 278.136 PRESSAVG: 86480 -23.8228 70.9401 -45.3532 78.3579 -70.6106 -37.8059 -54.9321 -46.1635 121.982 GPRESSAVG: 86480 -20.7328 63.0274 -56.7277 79.0298 -75.369 -38.6596 -47.4501 -47.0937 123.169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86480 CPU: 226.583, 0.00256066/step Wall: 226.583, 0.00256066/step, 0.000369873 hours remaining, 203.914062 MB of memory in use. ENERGY: 86480 476.8111 1431.2823 1827.4284 76.4833 -244912.6916 25433.2899 92.1782 0.0000 23114.8272 -192460.3912 200.1068 -215575.2185 -192391.0008 199.1921 83.1512 119.5631 532447.2237 9.1827 9.0222 PRESSURE: 86520 19.261 139.148 -261.972 214.637 -164.117 25.2979 -253.557 0.545723 11.5932 GPRESSURE: 86520 67.5077 114.254 -273.308 245.931 -112.61 8.00731 -276.624 15.1481 24.6333 PRESSAVG: 86520 -124.517 163.334 -75.7365 199.275 -2.47856 -21.2927 -79.0333 -49.6934 104.981 GPRESSAVG: 86520 -125.782 161.769 -79.1607 198.685 -3.25144 -29.0347 -80.7129 -48.3176 107.992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86520 CPU: 226.685, 0.00255988/step Wall: 226.685, 0.00255988/step, 0.000341317 hours remaining, 203.914062 MB of memory in use. ENERGY: 86520 466.9096 1431.3080 1820.7122 79.2800 -244505.0028 25108.8622 90.4140 0.0000 23038.6606 -192468.8562 199.4475 -215507.5168 -192398.7631 199.4484 -44.4210 -6.8228 532865.7101 -7.3380 -7.0136 PRESSURE: 86560 -89.9917 99.0452 75.2098 196.952 -77.9191 55.193 125.426 49.7939 -69.9765 GPRESSURE: 86560 -66.7318 101.073 69.6385 124.838 -42.4075 37.7728 127.14 -8.60195 -12.2217 PRESSAVG: 86560 82.8526 114.93 -3.63433 220.663 -86.6373 14.7416 20.9519 -6.91357 -24.7386 GPRESSAVG: 86560 81.5824 116.17 1.83712 218.186 -86.3677 23.8271 29.7816 -12.8805 -23.5151 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86560 CPU: 226.787, 0.00254494/step Wall: 226.787, 0.00254494/step, 0.000311049 hours remaining, 203.914062 MB of memory in use. ENERGY: 86560 471.5457 1412.6003 1824.9061 73.2865 -244480.2459 25087.8444 91.4391 0.0000 23064.6585 -192453.9653 199.6725 -215518.6238 -192391.3034 200.4791 -79.2958 -40.4537 532629.4055 -9.5078 -9.4335 PRESSURE: 86600 -26.8411 -24.0238 -145.888 82.3502 -144.171 19.8579 -47.8603 60.2929 88.4598 GPRESSURE: 86600 32.8241 4.73804 -97.5593 54.0383 -98.5099 95.3726 -113.464 5.39421 99.0458 PRESSAVG: 86600 6.05637 -13.2634 -58.6783 81.3634 -136.696 42.7198 13.3074 66.9773 93.1732 GPRESSAVG: 86600 6.69916 -11.4903 -61.7833 83.8691 -131.586 41.8776 4.70209 68.0044 86.8525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86600 CPU: 226.889, 0.0025432/step Wall: 226.889, 0.0025432/step, 0.000282578 hours remaining, 203.914062 MB of memory in use. ENERGY: 86600 470.9134 1467.3284 1812.1898 78.0040 -244817.1492 25172.1429 92.3147 0.0000 23288.9845 -192435.2715 201.6145 -215724.2560 -192363.0396 199.7164 -27.5173 11.1200 532191.3505 -12.4888 -12.6781 PRESSURE: 86640 -7.13831 56.3072 -52.1908 72.4941 84.1034 -63.5649 71.8047 -63.5637 -90.7444 GPRESSURE: 86640 59.5561 62.2326 27.8088 117.908 120.798 -86.6855 86.3494 -118.9 -68.9081 PRESSAVG: 86640 -65.6768 49.6765 -2.06089 115.985 94.3565 -53.0955 115.542 -24.3707 1.15439 GPRESSAVG: 86640 -67.5476 51.7869 8.50829 108.961 94.7226 -58.9526 116.652 -22.4207 4.00261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86640 CPU: 226.991, 0.00255302/step Wall: 226.991, 0.00255302/step, 0.000255302 hours remaining, 203.914062 MB of memory in use. ENERGY: 86640 482.8477 1411.9115 1809.3987 84.1809 -244599.1137 25199.4298 99.6315 0.0000 23107.3925 -192404.3212 200.0425 -215511.7137 -192331.8246 200.1474 -4.5931 37.1488 532232.1500 9.9447 10.3925 PRESSURE: 86680 210.447 -17.7748 -9.13378 -57.1806 -26.1164 -209.397 59.586 -229.114 -156.242 GPRESSURE: 86680 230.397 18.7124 -71.9012 -73.4393 -7.94021 -192.298 90.388 -252.869 -81.9993 PRESSAVG: 86680 80.184 47.1215 -18.3592 25.3936 -14.5401 -78.49 92.7895 -94.0999 -34.7767 GPRESSAVG: 86680 77.0868 40.7328 -24.0338 39.7894 -17.0464 -66.5563 96.2468 -100.187 -29.2646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86680 CPU: 227.093, 0.00255729/step Wall: 227.093, 0.00255729/step, 0.000227315 hours remaining, 203.914062 MB of memory in use. ENERGY: 86680 454.5058 1448.0681 1832.3952 85.1576 -244716.6881 25285.8787 103.7194 0.0000 23096.0948 -192410.8684 199.9447 -215506.9632 -192339.5080 199.5066 9.3629 46.8192 532503.9544 10.2890 10.2586 PRESSURE: 86720 -172.093 70.6538 14.6073 -21.9969 -186.601 -103.624 -18.6824 -140.734 -138.906 GPRESSURE: 86720 -79.9348 81.8105 -30.0243 -39.8386 -164.495 -102.519 17.0609 -108.2 -141.03 PRESSAVG: 86720 100.764 17.5831 -16.845 -47.8385 -18.6627 -87.6883 -2.09297 -120.302 -108.324 GPRESSAVG: 86720 102.7 19.3335 -29.4355 -50.4209 -21.4182 -96.2944 -6.69381 -119.149 -107.523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86720 CPU: 227.195, 0.00256345/step Wall: 227.195, 0.00256346/step, 0.00019938 hours remaining, 203.914062 MB of memory in use. ENERGY: 86720 455.6258 1441.1788 1822.7609 72.6383 -244475.6366 25125.2483 103.8104 0.0000 23052.0967 -192402.2774 199.5638 -215454.3741 -192330.6422 199.4837 -165.8668 -128.4868 532809.3289 -8.7408 -8.7470 PRESSURE: 86760 40.3114 21.9519 140.781 -156.635 40.6476 -31.7883 114.743 -87.2045 -128.836 GPRESSURE: 86760 55.037 88.8518 105.29 -183.316 105.708 45.9636 135.897 -122.661 -94.4254 PRESSAVG: 86760 28.7318 -6.35155 -9.11031 -146.218 -32.2954 -44.9006 -50.1532 -87.4712 -24.6516 GPRESSAVG: 86760 37.0976 1.95607 -5.75577 -148.568 -32.1674 -49.3945 -41.5697 -80.1168 -32.4097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86760 CPU: 227.298, 0.00256724/step Wall: 227.298, 0.00256724/step, 0.000171149 hours remaining, 203.914062 MB of memory in use. ENERGY: 86760 465.9406 1439.9851 1792.7825 76.4777 -244635.1103 25270.1970 100.2751 0.0000 23034.5350 -192454.9173 199.4117 -215489.4523 -192383.6800 198.8410 -15.9591 22.1065 532344.2299 -9.4051 -9.1598 PRESSURE: 86800 38.3932 96.9793 -205.938 -49.4334 -121.765 -154.795 -203.478 -205.14 -14.7181 GPRESSURE: 86800 118.821 59.4399 -165.322 -49.6918 -113.707 -104.982 -261.301 -168.57 14.8113 PRESSAVG: 86800 -77.0719 75.0537 40.2694 -79.0245 35.2486 -63.1994 34.96 -120.812 -10.2956 GPRESSAVG: 86800 -77.262 73.4938 51.4395 -82.2764 31.2986 -54.3235 27.1988 -120.032 -6.89632 TIMING: 86800 CPU: 227.4, 0.00255294/step Wall: 227.4, 0.00255294/step, 0.00014183 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86800 475.1070 1462.2625 1810.4645 68.0031 -244421.0843 25150.8437 91.3315 0.0000 22960.4166 -192402.6555 198.7701 -215363.0721 -192334.9574 199.3876 -32.6967 6.6417 532601.2583 -17.3729 -17.6199 PRESSURE: 86840 -246.787 -49.9093 81.5358 -72.4158 -257.926 106.158 64.4129 87.6928 -199.605 GPRESSURE: 86840 -211.78 -4.99995 63.3316 -51.5474 -227.517 86.8387 66.5739 134.52 -164.338 PRESSAVG: 86840 104.887 34.56 -168.136 -60.7419 -79.6819 41.6341 -186.053 7.76828 -41.1346 GPRESSAVG: 86840 100.386 32.5122 -161.512 -58.3769 -77.2346 34.7351 -188.813 7.42986 -40.8359 TIMING: 86840 CPU: 227.502, 0.00254888/step Wall: 227.502, 0.00254888/step, 0.000113284 hours remaining, 203.914062 MB of memory in use. ENERGY: 86840 480.7253 1430.8889 1812.7366 79.3904 -244164.2942 24763.9608 90.8511 0.0000 23137.7114 -192368.0297 200.3049 -215505.7411 -192299.0385 200.1018 -234.7727 -201.2117 533409.7021 -5.3098 -5.8949 PRESSURE: 86880 115.228 129.509 -81.5426 210.9 87.9931 -21.757 -75.4113 -59.7301 180.452 GPRESSURE: 86880 170.999 14.1656 -92.47 357.523 98.2972 -63.4407 -10.6503 11.6504 215.895 PRESSAVG: 86880 11.6248 27.4905 -84.6722 62.3515 -18.2367 21.0497 -91.9818 1.4487 75.2866 GPRESSAVG: 86880 14.4827 28.4929 -88.6161 62.1388 -22.6413 24.5323 -90.0154 2.18624 75.9696 TIMING: 86880 CPU: 227.604, 0.00254311/step Wall: 227.604, 0.00254311/step, 8.47702e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 86880 498.1606 1426.2819 1829.4653 74.1406 -244936.2408 25479.7603 102.5610 0.0000 23132.6565 -192393.2146 200.2612 -215525.8711 -192324.6819 200.2858 127.8910 161.7305 532248.4237 22.8916 22.6037 PRESSURE: 86920 -127.466 135.375 -107.507 254.496 -183.766 112.736 -90.6151 73.833 -101.593 GPRESSURE: 86920 -116.849 -13.5879 -81.8143 281.482 -120.545 76.301 -171.831 115.633 -68.8215 PRESSAVG: 86920 80.0213 48.961 -76.822 162.953 -114.34 25.9578 -50.1133 -12.5225 -2.2787 GPRESSAVG: 86920 72.7254 34.2317 -84.6237 170.767 -110.967 30.5043 -48.7874 -19.9506 1.28434 TIMING: 86920 CPU: 227.706, 0.00254951/step Wall: 227.706, 0.00254951/step, 5.66557e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 86920 477.6004 1452.4920 1814.0831 71.8129 -244429.3553 25047.1987 103.0897 0.0000 23067.9904 -192395.0881 199.7014 -215463.0785 -192324.4843 200.2329 -137.6082 -102.0720 532912.0525 -12.1992 -12.3191 PRESSURE: 86960 123.533 -27.843 80.8312 -9.11565 -97.1668 -74.9901 46.4752 -111.149 -335.498 GPRESSURE: 86960 146.6 -126.566 85.2676 79.056 -16.2153 14.9413 30.7662 -75.2933 -335.901 PRESSAVG: 86960 -6.65383 6.37306 24.6799 83.067 148.146 103.361 8.13915 62.8285 -107.062 GPRESSAVG: 86960 -3.94393 10.4452 16.7155 87.262 149.508 102.232 8.85208 68.3896 -110.858 TIMING: 86960 CPU: 227.808, 0.00254725/step Wall: 227.808, 0.00254725/step, 2.83028e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 86960 464.7479 1473.8815 1802.8018 72.7461 -244459.8269 25061.3130 97.2684 0.0000 23185.3087 -192301.7595 200.7170 -215487.0682 -192227.5151 200.4210 -103.0440 -68.5053 532785.5303 11.4768 11.5689 PRESSURE: 87000 -16.2012 -18.7228 109.985 -51.5369 -69.3271 -65.9709 46.3036 -61.6946 -304.011 GPRESSURE: 87000 70.905 -85.641 203.266 8.44945 -60.5818 -150.795 -25.1789 10.0521 -280.927 PRESSAVG: 87000 115.566 78.4817 24.5156 64.2628 -2.15397 -102.607 -39.3198 -110.839 -153.802 GPRESSAVG: 87000 121.269 76.8403 38.6627 55.8184 -4.9593 -108.877 -38.5896 -111.896 -156.073 TIMING: 87000 CPU: 227.912, 0.00259297/step Wall: 227.912, 0.00259297/step, 0 hours remaining, 203.914062 MB of memory in use. ENERGY: 87000 489.7574 1417.0998 1835.8323 69.6783 -244349.8186 25082.2699 95.3172 0.0000 23090.7073 -192269.1564 199.8980 -215359.8637 -192197.0594 199.6293 -129.8463 -90.2014 533104.2125 -13.4632 -13.2543 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 -15.2252 -20.0743 108.811 -52.8886 -67.5164 -64.9272 45.1296 -60.6506 -304.642 GPRESSURE: 87000 70.7472 -85.565 202.847 8.52526 -60.1397 -151.022 -25.598 9.82517 -280.689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 87000 489.7574 1417.0998 1835.8323 69.6783 -244349.8173 25082.2699 95.3172 0.0000 23090.0240 -192269.8385 199.8921 -215359.8624 -192200.1664 199.8921 -129.1279 -90.0271 533104.2125 -129.1279 -90.0271 PRESSURE: 87040 -27.9136 112.284 99.4237 109.117 -14.4707 -233.046 132.847 -176.206 -11.8823 GPRESSURE: 87040 20.9388 207.607 102.149 61.4585 -20.4449 -194.596 167.678 -220.23 37.9464 PRESSAVG: 87040 53.0261 109.884 59.8377 84.0266 6.9237 -75.5658 49.6526 -44.5626 -33.0879 GPRESSAVG: 87040 51.439 112.446 58.27 82.5994 5.74979 -71.3495 42.3657 -51.8321 -30.8 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87040 CPU: 228.06, 0.002577/step Wall: 228.06, 0.002577/step, 0.000400867 hours remaining, 203.914062 MB of memory in use. ENERGY: 87040 489.1282 1413.7006 1815.7727 68.6006 -244635.3013 25293.2457 103.1951 0.0000 23183.1543 -192268.5042 200.6983 -215451.6584 -192202.5391 200.1498 -18.0889 12.8134 532510.7247 8.9540 8.7963 PRESSURE: 87080 -88.0125 55.2515 82.6412 79.2064 -13.3339 -105.564 56.8128 -77.0022 -29.129 GPRESSURE: 87080 -48.8002 97.8372 81.7886 125.793 31.2109 -23.6198 76.498 -158.409 4.23067 PRESSAVG: 87080 3.11331 86.2126 78.812 117.949 16.5528 -163.738 79.3276 -113.269 54.2451 GPRESSAVG: 87080 -2.09504 87.9767 70.4256 119.723 23.6853 -166.536 92.7919 -107.12 51.9133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87080 CPU: 228.162, 0.00255274/step Wall: 228.162, 0.00255274/step, 0.000368729 hours remaining, 203.914062 MB of memory in use. ENERGY: 87080 482.6818 1408.3775 1806.5716 74.5813 -244416.2058 25203.2889 101.5279 0.0000 23014.2656 -192324.9112 199.2363 -215339.1768 -192256.4274 199.7962 -43.4918 -4.4529 532626.8456 24.6371 24.5012 PRESSURE: 87120 -52.1063 203.36 -54.9817 163.923 -3.18585 -117.272 9.5269 -122.841 -19.6066 GPRESSURE: 87120 -50.4215 191.202 -33.6499 121.54 65.4803 -106.984 -43.3495 -160.667 1.18958 PRESSAVG: 87120 -34.2023 171.798 -41.1202 164.265 -39.7322 -62.0327 -30.4356 -58.7422 34.316 GPRESSAVG: 87120 -29.8301 184.592 -38.4933 157.535 -41.4056 -62.9846 -35.0864 -48.0265 32.2119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87120 CPU: 228.265, 0.00256583/step Wall: 228.265, 0.00256583/step, 0.000342111 hours remaining, 203.914062 MB of memory in use. ENERGY: 87120 493.4828 1397.7352 1809.8095 71.8535 -244731.1828 25416.2044 94.9245 0.0000 23136.3574 -192310.8154 200.2932 -215447.1728 -192244.0244 199.9971 -24.9662 5.4161 532562.7078 -13.2062 -13.0079 PRESSURE: 87160 8.53137 2.823 -4.8451 -55.4512 -190.295 138.612 118.327 101.81 79.9634 GPRESSURE: 87160 -16.0012 -44.0058 -24.4718 -37.3607 -85.4944 100.612 181.243 136.928 111.15 PRESSAVG: 87160 -6.66715 86.4364 -3.71961 23.3524 -13.7156 -27.6816 96.4898 -45.4057 89.9604 GPRESSAVG: 87160 -14.3757 82.7578 0.744652 16.0467 -7.80307 -31.1533 92.1824 -52.977 92.0825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87160 CPU: 228.367, 0.00255725/step Wall: 228.367, 0.00255725/step, 0.000312552 hours remaining, 203.914062 MB of memory in use. ENERGY: 87160 475.0504 1420.1546 1781.8920 74.7827 -244441.7533 25267.3536 100.0657 0.0000 23050.0927 -192272.3616 199.5464 -215322.4544 -192197.6635 199.9469 -33.9334 3.2181 532761.8730 23.1926 23.3012 PRESSURE: 87200 -44.2257 166.974 3.53398 142.629 -158.201 5.01617 52.041 -62.5623 -156.472 GPRESSURE: 87200 4.46508 94.6266 -7.13346 154.383 -127.342 54.5302 40.2464 -132.913 -128.153 PRESSAVG: 87200 13.8788 80.2001 -11.5596 31.7652 -73.8272 -0.859983 82.7513 -59.2095 -26.9057 GPRESSAVG: 87200 17.4907 74.847 -16.0869 38.2707 -75.9784 7.56504 78.0283 -51.4309 -27.1069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87200 CPU: 228.469, 0.00254995/step Wall: 228.469, 0.00254995/step, 0.000283328 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87200 489.7908 1447.0716 1815.1713 66.8425 -244232.3431 25115.9307 96.4096 0.0000 22949.4800 -192251.6467 198.6754 -215201.1267 -192184.9501 199.6050 -119.6329 -83.6766 532897.6136 -28.9514 -28.5315 PRESSURE: 87240 185.276 99.5688 -104.814 87.2179 19.8219 89.1517 -103.024 60.7741 -80.6974 GPRESSURE: 87240 298.576 126.179 -64.0803 126.949 12.267 203.246 -65.3786 9.37739 -75.6279 PRESSAVG: 87240 71.0398 23.1141 4.46091 -5.10045 -40.476 76.6865 23.2797 24.0297 -61.4016 GPRESSAVG: 87240 72.3245 35.654 6.84173 -9.20691 -41.7251 75.0111 23.1541 19.0081 -61.844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87240 CPU: 228.572, 0.00256769/step Wall: 228.572, 0.00256769/step, 0.000256769 hours remaining, 203.914062 MB of memory in use. ENERGY: 87240 488.4127 1422.1829 1813.2688 77.6596 -244529.3760 25235.3078 93.1368 0.0000 23177.2712 -192222.1362 200.6474 -215399.4074 -192156.5833 200.1595 41.4669 78.4049 531771.8517 -10.2792 -10.4149 PRESSURE: 87280 -36.3225 -31.0782 144.568 -32.0066 -226.848 -71.3148 89.5974 -46.5074 -52.6318 GPRESSURE: 87280 7.00645 -60.4177 139.142 -37.1047 -193.558 -38.3524 92.1755 -51.2605 -24.9981 PRESSAVG: 87280 164.949 42.5982 -69.356 41.889 -143.427 26.0924 -94.8487 26.5247 20.6639 GPRESSAVG: 87280 164.471 29.3733 -72.7088 52.2528 -147.265 29.2313 -82.2671 19.0341 25.4482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87280 CPU: 228.674, 0.00255678/step Wall: 228.674, 0.00255678/step, 0.000227269 hours remaining, 203.914062 MB of memory in use. ENERGY: 87280 459.3514 1461.3964 1812.6663 77.0974 -244115.7359 24883.4683 95.5664 0.0000 23121.3584 -192204.8311 200.1634 -215326.1896 -192130.4147 200.5667 -105.2676 -70.5165 532897.7576 14.0619 14.2180 PRESSURE: 87320 143.9 185.067 -16.1908 133.105 -146.616 13.4198 -6.58627 -0.370989 -50.7113 GPRESSURE: 87320 139.508 211.704 0.197967 146.628 -94.4947 26.7024 19.1834 80.2029 7.25586 PRESSAVG: 87320 -3.00386 85.0708 42.7388 54.6156 29.1343 4.6685 21.0135 16.0123 -40.3881 GPRESSAVG: 87320 1.4476 84.5554 43.5275 52.273 29.136 2.37471 21.3503 21.8585 -45.9646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87320 CPU: 228.776, 0.0025437/step Wall: 228.776, 0.0025437/step, 0.000197843 hours remaining, 203.914062 MB of memory in use. ENERGY: 87320 501.0138 1447.2895 1824.6380 80.2933 -244428.3154 25286.0458 96.6755 0.0000 23051.9987 -192140.3607 199.5629 -215192.3594 -192073.9598 199.4752 -17.8090 17.4232 533106.9077 -4.7525 -5.1270 PRESSURE: 87360 77.8243 209.734 -14.8349 137.804 -51.5707 -9.51266 -3.89969 -76.6448 24.3398 GPRESSURE: 87360 103.538 158.622 62.2012 171.232 3.42388 -4.41756 2.34708 -55.0436 59.3487 PRESSAVG: 87360 71.9813 123.873 -36.2885 70.476 -85.2269 42.9929 -15.1973 -2.63958 64.0433 GPRESSAVG: 87360 67.3428 115.198 -42.7859 76.1912 -81.7378 49.9359 -11.9268 -15.7926 64.2251 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87360 CPU: 228.878, 0.00254827/step Wall: 228.878, 0.00254827/step, 0.000169884 hours remaining, 203.914062 MB of memory in use. ENERGY: 87360 416.2781 1470.8607 1809.7010 75.5387 -244245.8216 25112.7538 97.6471 0.0000 23152.0850 -192110.9573 200.4294 -215263.0422 -192044.1358 200.5849 16.8645 55.4367 533398.5274 16.9326 16.6100 PRESSURE: 87400 -78.9197 26.0978 -23.4262 -41.7817 -216.231 3.81215 -102.868 -58.7412 -170.713 GPRESSURE: 87400 3.63202 -15.2444 30.0067 -24.9929 -194.388 17.9348 -148.827 19.7089 -167.485 PRESSAVG: 87400 147.305 161.131 22.1763 73.2858 -107.558 152.484 -13.195 84.2106 -38.897 GPRESSAVG: 87400 149.582 168.162 28.8149 70.7538 -107.449 146.007 -16.1414 103.786 -41.6982 TIMING: 87400 CPU: 228.981, 0.00257009/step Wall: 228.981, 0.00257009/step, 0.000142783 hours remaining, 203.914062 MB of memory in use. ENERGY: 87400 477.1281 1438.0547 1809.2433 85.0339 -244029.0313 24970.8074 93.7490 0.0000 23092.1186 -192062.8963 199.9102 -215155.0149 -191996.7854 200.7153 -155.2879 -119.4137 532753.7523 0.2832 0.1449 PRESSURE: 87440 94.6981 70.2933 -113.573 -16.7957 44.8411 -5.95731 -282.802 -98.1391 -0.975509 GPRESSURE: 87440 116.404 42.1798 -66.7008 45.0749 101.598 72.3208 -344.705 -183.268 21.1351 PRESSAVG: 87440 13.3468 -37.2818 22.2905 -119.838 -83.7729 61.2908 -97.9596 -16.409 50.7995 GPRESSAVG: 87440 10.6667 -33.5976 23.4685 -121.196 -82.1502 64.4625 -101.689 -27.6309 51.2099 TIMING: 87440 CPU: 229.083, 0.00256042/step Wall: 229.083, 0.00256042/step, 0.000113797 hours remaining, 203.914062 MB of memory in use. ENERGY: 87440 468.0538 1442.5216 1815.1661 73.6091 -244233.6088 25167.3916 95.4809 0.0000 23077.5860 -192093.7997 199.7844 -215171.3858 -192018.9137 200.3668 46.1879 79.7123 532348.9986 -6.5422 -6.7579 PRESSURE: 87480 -16.2427 -3.23874 204.232 33.8364 338.846 29.6143 13.0022 -42.6006 116.142 GPRESSURE: 87480 88.3427 -69.998 218.08 52.7403 370.059 63.8052 31.8095 -79.9623 97.6915 PRESSAVG: 87480 -38.5195 52.2257 6.13122 29.6228 95.9476 32.5239 -183.67 -46.4754 2.02138 GPRESSAVG: 87480 -37.2708 64.8885 10.349 15.3131 88.9586 28.9963 -188.057 -49.6643 8.57878 TIMING: 87480 CPU: 229.186, 0.00256368/step Wall: 229.186, 0.00256368/step, 8.5456e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 87480 461.3991 1489.2207 1799.0538 76.7840 -244610.7196 25386.3957 98.7069 0.0000 23253.2575 -192045.9019 201.3052 -215299.1594 -191982.7459 200.5808 146.2484 185.3645 531814.9052 19.8165 20.0889 PRESSURE: 87520 -215.116 -14.4024 254.325 74.4754 -78.7113 46.6256 76.7369 -26.3279 -145.787 GPRESSURE: 87520 -172.557 -16.5901 222.198 119.8 -81.5874 48.4284 34.0706 3.09732 -75.0555 PRESSAVG: 87520 -21.9513 -54.8547 76.4511 12.7309 58.5374 54.9041 -113.729 -28.6219 -29.5332 GPRESSAVG: 87520 -22.4331 -67.3486 73.0059 30.6108 60.0582 58.5916 -113.128 -18.9909 -31.0654 TIMING: 87520 CPU: 229.287, 0.00254586/step Wall: 229.287, 0.00254586/step, 5.65748e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 87520 501.8465 1417.6168 1821.6969 77.7535 -244036.2929 25002.2515 95.6616 0.0000 23072.6197 -192046.8463 199.7414 -215119.4661 -191978.6154 200.7242 -146.5383 -109.7334 532359.3644 2.3509 2.1865 PRESSURE: 87560 -8.44365 84.6438 2.91665 166.348 -116.08 -87.9808 -16.4329 -138.781 88.4476 GPRESSURE: 87560 51.3667 94.4029 62.523 169.379 -97.9847 -88.8877 -41.369 -204.625 120.57 PRESSAVG: 87560 38.9507 74.0011 100.232 168.588 -21.5992 -2.93645 -2.3478 -53.6084 5.36892 GPRESSAVG: 87560 37.2277 69.7833 102.245 163.29 -22.8584 -6.10238 -2.84064 -57.2899 7.96798 TIMING: 87560 CPU: 229.39, 0.00256483/step Wall: 229.39, 0.00256483/step, 2.84981e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 87560 479.7343 1392.4840 1802.1829 72.6586 -243974.0891 25045.8279 99.7833 0.0000 23049.3946 -192032.0235 199.5404 -215081.4181 -191965.5943 200.3451 -12.0255 24.6508 531994.8756 7.5735 7.4458 PRESSURE: 87600 112.257 29.0764 16.9172 24.8627 -91.6813 86.9455 77.8322 65.53 -5.83744 GPRESSURE: 87600 151.422 2.59706 11.0056 30.4362 -88.4909 174.98 74.1184 35.0587 74.1615 PRESSAVG: 87600 21.0429 32.111 26.5103 64.0917 -53.3596 62.5691 51.3701 21.3213 41.2523 GPRESSAVG: 87600 21.5236 33.8715 13.7574 68.1158 -52.038 58.6703 60.5594 20.395 40.679 TIMING: 87600 CPU: 229.493, 0.00257084/step Wall: 229.493, 0.00257084/step, 0 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87600 481.0239 1434.3409 1815.8863 83.2448 -244162.5544 25082.6572 101.2908 0.0000 23172.5265 -191991.5840 200.6063 -215164.1105 -191929.3798 200.2098 4.9127 45.6976 531775.0221 2.9785 3.3882 TCL: Setting parameter langevintemp to 205 TCL: Setting parameter langevinpistontemp to 205 TCL: Running for 600 steps PRESSURE: 87600 112.61 28.1163 16.9365 23.9028 -91.9053 86.8305 77.8519 65.4149 -6.71137 GPRESSURE: 87600 151.358 2.59996 10.944 30.4393 -89.1606 175.128 74.0574 35.206 73.6239 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 481.0239 1434.3409 1815.8863 83.2448 -244162.5554 25082.6572 101.2908 0.0000 23171.8248 -191992.2867 200.6003 -215164.1115 -191925.2728 200.6003 4.6645 45.2739 531775.0221 4.6645 45.2739 PRESSURE: 87640 -95.484 47.0254 -106.91 42.3995 -112.193 -178.208 -45.8627 -151.538 -206.128 GPRESSURE: 87640 -102.623 49.4389 -16.0031 -15.0266 -58.976 -192.933 46.6762 -142.589 -147.299 PRESSAVG: 87640 7.15865 93.3776 15.8015 85.7929 -48.2152 -8.84546 85.835 -13.9945 -12.7168 GPRESSAVG: 87640 5.42605 96.7681 30.3768 81.4715 -50.2599 -9.15477 85.4781 -9.87151 -9.60092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87640 CPU: 229.601, 0.00256686/step Wall: 229.601, 0.00256686/step, 0.00039929 hours remaining, 203.914062 MB of memory in use. ENERGY: 87640 483.0515 1405.0957 1827.7918 68.2525 -243980.3576 24906.4012 93.5506 0.0000 23280.6545 -191915.5599 201.5424 -215196.2144 -191842.4137 200.9180 -137.9349 -102.9659 532593.1919 -17.9244 -18.1449 PRESSURE: 87680 166.885 26.0839 -90.5602 -1.0423 59.6254 46.0002 11.2423 104.193 13.8955 GPRESSURE: 87680 201.428 20.5479 -82.3803 -7.67739 73.7086 62.7694 75.8869 125.673 76.4533 PRESSAVG: 87680 46.4029 36.6472 4.7062 25.0329 -60.7726 -28.5404 85.2223 15.7369 39.4028 GPRESSAVG: 87680 46.7042 32.5617 0.119566 26.6833 -56.248 -28.9304 83.3411 21.3172 35.9089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87680 CPU: 229.703, 0.00255641/step Wall: 229.703, 0.00255641/step, 0.000369259 hours remaining, 203.914062 MB of memory in use. ENERGY: 87680 484.2766 1396.0618 1811.7036 88.5143 -243800.7663 24994.6020 90.1511 0.0000 23044.9375 -191890.5194 199.5018 -214935.4569 -191822.1924 200.8794 80.1354 117.1968 532645.6980 8.3444 8.7884 PRESSURE: 87720 209.269 163.18 85.8924 92.9738 -63.6354 -32.1293 202.109 17.4645 56.9531 GPRESSURE: 87720 299.924 142.559 83.524 108.638 -48.5249 -61.4106 153.731 11.041 62.3094 PRESSAVG: 87720 91.8295 131.93 -23.1683 80.417 -83.2297 -7.80773 89.1273 53.3553 -52.778 GPRESSAVG: 87720 91.474 136.46 -15.7137 86.6784 -84.2074 1.89268 81.8708 44.607 -51.1757 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87720 CPU: 229.806, 0.00255704/step Wall: 229.806, 0.00255705/step, 0.000340939 hours remaining, 203.914062 MB of memory in use. ENERGY: 87720 476.6596 1411.9787 1798.6366 70.6193 -244096.3519 25156.4753 95.8682 0.0000 23185.8970 -191900.2172 200.7221 -215086.1142 -191830.8935 200.0547 67.5290 104.5695 532270.1403 -14.7261 -14.6364 PRESSURE: 87760 -93.6387 97.7473 39.3484 24.3623 -94.8557 30.0852 138.5 33.8676 116.146 GPRESSURE: 87760 -38.4463 120.2 96.2293 20.3892 -100.141 -33.7079 69.1818 91.9801 169.399 PRESSAVG: 87760 33.9427 49.8387 34.0959 -23.5748 -102.052 17.8805 150.789 49.175 76.2733 GPRESSAVG: 87760 36.8937 54.7469 22.9888 -33.5019 -101.282 10.0202 159.036 47.7739 72.2872 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87760 CPU: 229.908, 0.00256053/step Wall: 229.908, 0.00256053/step, 0.000312954 hours remaining, 203.914062 MB of memory in use. ENERGY: 87760 499.2824 1474.8050 1829.3285 74.7644 -244178.9860 25165.2326 96.2962 0.0000 23136.0147 -191903.2623 200.2903 -215039.2770 -191832.5992 200.4399 -24.1161 10.2706 532390.8194 2.7215 2.6328 PRESSURE: 87800 -83.1836 119.268 -5.21823 76.0233 16.9615 -27.4687 19.5193 -52.0131 -221.13 GPRESSURE: 87800 -77.2249 146.013 62.5967 -45.9092 31.5939 -34.5901 -27.3152 -22.0286 -132.708 PRESSAVG: 87800 61.4601 118.329 2.06599 49.5981 -83.9591 -31.2981 60.7536 -46.4764 -31.2938 GPRESSAVG: 87800 61.9504 114.926 8.37784 43.4752 -84.9214 -27.7899 57.0622 -49.1732 -29.5689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87800 CPU: 230.011, 0.0025682/step Wall: 230.011, 0.0025682/step, 0.000285355 hours remaining, 203.914062 MB of memory in use. ENERGY: 87800 465.7790 1463.8624 1816.0665 71.9767 -243955.0739 24992.2664 88.1568 0.0000 23212.8706 -191844.0956 200.9556 -215056.9662 -191772.8548 201.0016 -95.7841 -59.4463 532934.3313 -17.9309 -17.5133 PRESSURE: 87840 56.7671 14.9398 119.304 29.3482 -4.14466 58.5303 45.533 80.3872 -15.5658 GPRESSURE: 87840 96.0703 -25.8858 174.254 52.961 37.1373 49.4344 81.6779 53.6074 16.6864 PRESSAVG: 87840 52.4771 58.0851 116.092 40.2778 79.5582 -25.3997 92.7371 -25.2025 -101.613 GPRESSAVG: 87840 49.4654 58.7759 114.942 43.3534 82.6992 -25.1623 92.0273 -19.4446 -100.797 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87840 CPU: 230.113, 0.0025506/step Wall: 230.113, 0.0025506/step, 0.00025506 hours remaining, 203.914062 MB of memory in use. ENERGY: 87840 498.7112 1445.2016 1823.5721 77.9648 -244044.6471 25107.3576 95.8526 0.0000 23168.1694 -191827.8178 200.5686 -214995.9873 -191757.5786 200.9640 12.3522 49.9646 532603.3106 10.1408 10.4557 PRESSURE: 87880 -52.7704 -95.5702 174.991 -33.5748 -109.339 -1.01295 123.316 26.3585 -56.8285 GPRESSURE: 87880 -23.2014 -146.597 163.145 6.00516 -53.9897 -0.54521 129.733 -46.3447 -26.0792 PRESSAVG: 87880 57.7449 -43.525 89.8093 -2.3731 -62.6005 -61.4842 13.8674 -31.321 0.227829 GPRESSAVG: 87880 59.8192 -52.6211 90.7134 10.4757 -60.1056 -52.1387 13.3494 -47.5153 -3.82775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87880 CPU: 230.215, 0.00255162/step Wall: 230.215, 0.00255162/step, 0.00022681 hours remaining, 203.914062 MB of memory in use. ENERGY: 87880 505.9675 1481.2328 1818.9023 86.3574 -244014.4097 24962.4381 104.8446 0.0000 23255.0653 -191799.6018 201.3209 -215054.6671 -191730.3772 201.1857 -72.9794 -34.4235 532458.1541 -1.5426 -1.3714 PRESSURE: 87920 116.638 -82.9053 84.8513 20.4364 -7.00655 42.7273 78.796 73.293 -51.9115 GPRESSURE: 87920 146.394 -81.1636 76.1401 57.3012 6.68543 58.8339 96.7188 16.4074 7.25894 PRESSAVG: 87920 80.1955 -67.5514 42.8816 13.2925 -35.7983 -43.6124 22.288 -18.0934 -58.1867 GPRESSAVG: 87920 83.7346 -59.6886 41.8881 -0.0928531 -40.6333 -53.0407 21.5492 -7.77657 -57.0038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87920 CPU: 230.317, 0.00256195/step Wall: 230.317, 0.00256195/step, 0.000199263 hours remaining, 203.914062 MB of memory in use. ENERGY: 87920 501.8714 1454.6304 1813.2660 70.7535 -244065.4186 25166.0110 104.7049 0.0000 23184.4023 -191769.7791 200.7092 -214954.1814 -191702.4948 201.2153 19.2399 53.4460 532369.2383 -4.5965 -4.6342 PRESSURE: 87960 223.964 55.8263 70.0094 152.484 58.2165 60.0181 39.9174 95.5887 45.0895 GPRESSURE: 87960 281.043 -54.5712 81.3521 210.179 84.7233 75.7009 23.0426 83.3136 72.9697 PRESSAVG: 87960 81.0489 -30.4559 113.085 73.1006 -87.9155 -2.79917 94.2885 35.7815 -10.5376 GPRESSAVG: 87960 81.122 -32.9937 115.077 77.3079 -87.4053 -8.7278 99.6813 39.3553 -12.0643 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87960 CPU: 230.42, 0.00256672/step Wall: 230.42, 0.00256672/step, 0.000171115 hours remaining, 203.914062 MB of memory in use. ENERGY: 87960 477.0474 1454.5738 1829.6488 75.2710 -244031.6569 25170.9264 100.7256 0.0000 23190.1578 -191733.3063 200.7590 -214923.4640 -191663.6661 200.6211 109.0899 146.2454 532337.0319 -5.8014 -6.1159 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: 88000 261.379 -157.451 15.45 -125.067 211.097 86.8447 22.2264 56.8748 127.258 GPRESSURE: 88000 303.574 -198.869 96.0478 -87.6708 251.18 84.9746 0.0279167 37.861 151.187 PRESSAVG: 88000 194.783 -60.4601 6.39815 2.54139 -120.954 -7.31153 -8.45071 -4.31963 -38.8743 GPRESSAVG: 88000 196.82 -64.1863 9.88644 6.63757 -125.623 -2.18455 -23.0707 -4.30515 -38.1938 TIMING: 88000 CPU: 230.541, 0.00301825/step Wall: 230.541, 0.00301825/step, 0.000167681 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88000 486.0292 1416.3004 1824.9602 63.1668 -244172.9694 25273.1944 101.3424 0.0000 23290.5929 -191717.3831 201.6285 -215007.9760 -191647.4387 201.3453 199.9113 235.3136 531974.0612 11.6516 11.0011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 PRESSURE: 88040 -148.621 -149.116 -87.98 -177.133 -271.162 130.873 -21.0352 76.1894 -120.917 GPRESSURE: 88040 -106.062 -153.578 -29.5914 -128.646 -203.301 203.526 -84.9172 99.1883 -120.613 PRESSAVG: 88040 164.716 -73.9339 17.2271 -78.4318 -103.895 112.523 62.3722 64.0116 -16.6238 GPRESSAVG: 88040 161.884 -66.9475 11.9558 -79.8108 -103.941 114.547 70.4312 61.3162 -14.8793 TIMING: 88040 CPU: 230.646, 0.00262056/step Wall: 230.646, 0.00262056/step, 0.000116469 hours remaining, 203.914062 MB of memory in use. ENERGY: 88040 465.0685 1422.3067 1818.1144 92.1355 -243400.4031 24604.5672 98.2472 0.0000 23302.9473 -191597.0164 201.7354 -214899.9636 -191526.6414 201.4628 -180.2337 -143.3250 533446.5051 14.7323 14.3543 PRESSURE: 88080 97.819 88.8016 149.192 64.9054 310.901 2.14335 210.856 -77.7371 79.1916 GPRESSURE: 88080 149.428 41.683 111.449 147.097 318.467 -8.27473 247.385 -99.9914 124.138 PRESSAVG: 88080 -41.1857 -15.0371 -50.2031 -38.4573 -40.9718 15.2928 14.9903 -49.5525 -23.2771 GPRESSAVG: 88080 -38.1704 -21.2791 -53.7044 -40.0996 -40.6413 10.4028 12.0048 -54.7652 -27.3053 TIMING: 88080 CPU: 230.748, 0.00255979/step Wall: 230.748, 0.00255979/step, 8.53262e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 88080 489.9155 1429.4499 1830.5044 83.5578 -243983.7732 25163.6150 96.4419 0.0000 23287.8494 -191602.4394 201.6047 -214890.2888 -191531.2532 201.8458 162.6372 197.3446 532503.9295 -35.1449 -35.3723 PRESSURE: 88120 -95.3595 280.419 -68.768 222.119 -284.462 36.9831 -16.934 -34.3444 -123.913 GPRESSURE: 88120 -48.5368 246.49 -112.437 256.276 -237.776 35.2531 -31.8949 -2.7088 -109.172 PRESSAVG: 88120 84.8824 31.93 48.7298 -14.1224 -30.2413 -20.7964 104.509 -98.937 10.4658 GPRESSAVG: 88120 83.7481 32.8761 44.5784 -12.805 -33.6302 -27.834 110.765 -85.3733 13.6904 TIMING: 88120 CPU: 230.85, 0.00255202/step Wall: 230.85, 0.00255202/step, 5.67116e-05 hours remaining, 203.914062 MB of memory in use. ENERGY: 88120 476.9007 1455.8086 1822.5918 63.5143 -243579.3394 24765.5450 89.7422 0.0000 23247.6431 -191657.5937 201.2566 -214905.2367 -191584.3195 201.6823 -167.9112 -131.8283 532641.8142 21.7023 21.2695 LDB: ============= START OF LOAD BALANCING ============== 234.495 LDB: ============== END OF LOAD BALANCING =============== 234.495 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 234.497 PRESSURE: 88160 -0.763574 86.8984 -14.3731 21.4689 204.968 65.6551 52.9352 19.0444 -253.676 GPRESSURE: 88160 0.666804 11.75 -42.3744 90.0992 201.441 27.7175 36.6578 49.4374 -135.242 PRESSAVG: 88160 59.4853 142.282 -21.0358 75.9684 -51.4986 -37.7233 43.4063 -92.3175 -5.12226 GPRESSAVG: 88160 58.4739 144.454 -3.5385 77.8048 -53.797 -29.1369 34.2995 -94.9042 -1.91301 TIMING: 88160 CPU: 230.954, 0.00260046/step Wall: 230.954, 0.00260046/step, 2.8894e-05 hours remaining, 205.140625 MB of memory in use. ENERGY: 88160 481.1212 1395.2352 1807.8872 72.6266 -243739.5011 24909.1946 86.5020 0.0000 23306.5444 -191680.3899 201.7665 -214986.9343 -191611.3523 201.2839 -16.4905 22.2885 532225.9494 0.9548 0.9213 PRESSURE: 88200 -28.7194 155.037 45.572 70.6689 -147.158 -39.7256 51.812 -33.9646 89.0137 GPRESSURE: 88200 52.8774 165.756 30.4586 59.2931 -136.804 5.14962 48.6845 -42.6145 121.207 PRESSAVG: 88200 7.79778 127.301 36.6146 49.2764 82.5113 56.2773 76.279 29.5805 -43.6684 GPRESSAVG: 88200 5.85889 125.725 31.2585 49.1229 85.1136 54.4879 83.8379 23.6054 -43.3244 TIMING: 88200 CPU: 231.056, 0.00253569/step Wall: 231.056, 0.00253569/step, 0 hours remaining, 205.140625 MB of memory in use. ENERGY: 88200 455.0682 1429.6428 1824.2942 73.0693 -243780.5776 25051.2497 87.8881 0.0000 23192.5818 -191666.7835 200.7800 -214859.3653 -191599.7141 201.1856 -28.9544 12.4268 532879.1546 15.5469 15.8827 TCL: Setting parameter langevintemp to 206 TCL: Setting parameter langevinpistontemp to 206 TCL: Running for 600 steps PRESSURE: 88200 -24.6816 154.746 45.3035 70.3782 -147.357 -42.4537 51.5436 -36.6929 91.6393 GPRESSURE: 88200 53.4471 164.615 30.8893 58.1519 -136.809 5.2711 49.1154 -42.4933 120.408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 88200 455.0682 1429.6428 1824.2942 73.0693 -243780.5778 25051.2496 87.8881 0.0000 23191.8839 -191667.4817 200.7739 -214859.3656 -191599.7942 200.7739 -26.7997 12.3486 532879.1546 -26.7997 12.3486 PRESSURE: 88240 -69.5379 104.228 81.7478 10.3364 99.5498 -60.5654 106.831 30.3649 172.831 GPRESSURE: 88240 -47.605 22.1001 29.2806 67.4999 99.8046 -53.6425 96.66 39.3656 265.819 PRESSAVG: 88240 -12.2359 119.364 -23.8411 24.2911 -37.2299 -93.0618 -12.9076 -46.0908 52.215 GPRESSAVG: 88240 -11.8012 120.493 -24.6019 20.3628 -35.9568 -90.9684 -19.3699 -49.5397 49.6045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88240 CPU: 231.163, 0.00254641/step Wall: 231.163, 0.00254641/step, 0.000396108 hours remaining, 205.140625 MB of memory in use. ENERGY: 88240 450.5730 1431.9412 1822.8970 78.8101 -244075.6296 25135.9839 87.5409 0.0000 23462.3051 -191605.5784 203.1150 -215067.8836 -191534.4506 202.2811 67.6143 106.0061 532663.2937 0.9164 0.6155 LDB: ============= START OF LOAD BALANCING ============== 234.756 LDB: Largest compute 5788 load 0.018276 is 15.1% of average load 0.120992 LDB: Average compute 0.001368 is 1.1% of average load 0.120992 LDB: TIME 234.759 LOAD: AVG 0.120992 MAX 0.171025 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 205.141 MB LDB: TIME 234.76 LOAD: AVG 0.120992 MAX 0.171025 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.141 MB LDB: TIME 234.76 LOAD: AVG 0.120992 MAX 0.171025 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 234.762 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 234.766 PRESSURE: 88280 -221.267 104.608 55.4679 109.297 -298.967 31.6862 99.9165 122.764 -40.1975 GPRESSURE: 88280 -190.643 80.3381 63.2885 61.2382 -279.594 40.5145 62.9562 136.827 24.312 PRESSAVG: 88280 -17.0957 63.103 21.6693 15.2014 86.0816 48.9852 61.3973 146.903 -39.5001 GPRESSAVG: 88280 -22.3821 69.1674 14.8545 21.3599 89.2597 50.219 66.3625 149.944 -37.7362 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88280 CPU: 231.277, 0.00283713/step Wall: 231.277, 0.00283713/step, 0.000409808 hours remaining, 206.421875 MB of memory in use. ENERGY: 88280 468.4799 1438.9278 1822.7337 89.9293 -243520.5740 24808.3304 96.4928 0.0000 23231.2687 -191564.4111 201.1149 -214795.6799 -191492.2312 201.8152 -186.8106 -148.6416 533330.2961 9.8286 9.7138 PRESSURE: 88320 138.386 -142.004 83.4134 -42.1584 -43.3402 -13.5861 133.607 10.4294 78.4217 GPRESSURE: 88320 197.507 -187.197 90.3903 -73.4832 -11.2576 2.90463 135.983 -46.1849 102.424 PRESSAVG: 88320 -14.0671 -61.951 -15.6436 4.54622 -69.609 -12.9046 28.4092 49.1512 11.4395 GPRESSAVG: 88320 -6.24896 -64.6989 -20.2536 2.16728 -72.3047 -9.36876 29.4864 41.9419 6.45215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88320 CPU: 231.379, 0.00255394/step Wall: 231.379, 0.00255394/step, 0.000340526 hours remaining, 206.625000 MB of memory in use. ENERGY: 88320 467.6367 1439.3467 1827.9313 67.2728 -243863.5341 25178.6449 95.8974 0.0000 23188.1375 -191598.6667 200.7415 -214786.8043 -191528.3543 201.3603 57.8226 96.2246 532660.6667 -24.0789 -24.0338 PRESSURE: 88360 -217.81 24.4811 172.873 82.666 -280.492 2.26253 199.623 54.6625 -256.985 GPRESSURE: 88360 -193.012 0.402397 164.328 116.768 -223.774 11.7525 181.573 -2.56673 -232.601 PRESSAVG: 88360 119.154 40.1062 64.268 133.102 -61.2595 -45.3837 96.0348 -12.1226 26.4705 GPRESSAVG: 88360 112.732 38.3905 74.3879 130.042 -61.732 -51.8219 93.9254 -3.52774 32.3987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88360 CPU: 231.481, 0.0025537/step Wall: 231.481, 0.0025537/step, 0.000312119 hours remaining, 206.625000 MB of memory in use. ENERGY: 88360 473.8816 1453.7300 1825.7517 70.2375 -243353.7466 24626.4669 95.6326 0.0000 23229.5906 -191578.4556 201.1004 -214808.0462 -191511.7206 201.0964 -251.7625 -216.4624 533498.0719 28.1217 27.7996 PRESSURE: 88400 59.6584 183.341 117.367 180.467 -7.67577 83.1776 156.388 101.972 -153.209 GPRESSURE: 88400 112.426 171.33 103.771 221.412 -21.7439 64.9592 99.3457 106.375 -78.4591 PRESSAVG: 88400 -124.105 25.3392 81.7008 35.7822 -58.0912 81.017 111.207 125.054 109.108 GPRESSAVG: 88400 -121.069 20.4123 73.4544 45.2892 -57.8325 79.6753 117.026 125.197 106.664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88400 CPU: 231.583, 0.0025517/step Wall: 231.583, 0.0025517/step, 0.000283522 hours remaining, 206.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88400 500.4154 1438.0501 1810.3380 77.0524 -243741.5662 25006.7166 94.2009 0.0000 23271.9114 -191542.8815 201.4667 -214814.7928 -191475.4514 201.3551 -33.7422 4.0744 532438.1484 -24.3626 -24.0793 PRESSURE: 88440 55.0204 -55.443 -34.097 -102.146 -62.6135 136.114 -26.8394 92.5591 -43.3226 GPRESSURE: 88440 73.2543 -38.3462 9.08993 -116.274 -1.86522 179.377 -42.4502 99.1984 -18.8234 PRESSAVG: 88440 92.7462 87.7695 58.7517 65.8976 32.385 34.9969 77.6123 17.4905 -51.0198 GPRESSAVG: 88440 92.9278 91.2503 69.1352 56.4387 31.9497 28.9872 57.9726 21.1116 -51.3972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88440 CPU: 231.685, 0.0025517/step Wall: 231.685, 0.0025517/step, 0.00025517 hours remaining, 206.625000 MB of memory in use. ENERGY: 88440 467.7194 1401.8696 1816.4789 64.6258 -243572.0269 24926.7403 92.0365 0.0000 23284.6031 -191517.9535 201.5766 -214802.5566 -191451.3642 202.3028 -16.9719 17.5219 533007.8592 24.7038 24.4934 PRESSURE: 88480 -197.245 7.16741 -37.3253 13.7829 -63.6812 49.1812 -56.0056 -38.113 -159.704 GPRESSURE: 88480 -120.179 23.9483 -54.4151 -21.4364 -10.5369 97.5148 -132.954 -74.9688 -172.575 PRESSAVG: 88480 11.4967 96.4855 -63.8779 72.8436 -23.6316 60.1009 -73.1406 -10.3326 37.3886 GPRESSAVG: 88480 16.1839 97.8023 -69.114 79.8966 -25.2443 73.4508 -64.1368 -12.8281 35.008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88480 CPU: 231.787, 0.00255648/step Wall: 231.787, 0.00255648/step, 0.000227242 hours remaining, 206.625000 MB of memory in use. ENERGY: 88480 474.1849 1427.7737 1807.0996 73.9717 -243502.5264 24851.6511 99.0001 0.0000 23266.6156 -191502.2297 201.4209 -214768.8453 -191430.0158 201.5433 -140.2101 -101.0967 533213.2533 8.4179 8.6492 PRESSURE: 88520 172.204 -9.48876 -30.1104 -43.4081 30.8467 -94.7868 -52.5816 -131.507 229.84 GPRESSURE: 88520 167.191 48.8333 30.1995 34.3171 124.64 -66.2545 -30.8436 -156.832 255.127 PRESSAVG: 88520 -88.558 39.5998 -25.801 38.5483 -100.811 21.683 -45.9556 -36.2239 99.0228 GPRESSAVG: 88520 -87.8744 47.1032 -33.5965 32.8521 -96.5855 13.7925 -34.8913 -36.4864 93.5066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88520 CPU: 231.89, 0.00256386/step Wall: 231.89, 0.00256386/step, 0.000199412 hours remaining, 206.625000 MB of memory in use. ENERGY: 88520 470.5602 1437.4067 1830.1064 77.1691 -243910.3749 25117.2072 101.1994 0.0000 23400.7552 -191475.9707 202.5821 -214876.7259 -191407.6939 202.1938 144.2969 182.3193 533121.1783 -30.1154 -30.3177 PRESSURE: 88560 -9.39665 28.8437 13.435 -66.5062 -26.6465 174.598 21.7064 171.945 135.042 GPRESSURE: 88560 17.1356 12.9845 59.7645 -47.66 6.17263 173.17 -111.571 135.647 198.704 PRESSAVG: 88560 112.946 64.2417 -108.435 -4.97309 -68.3026 18.2749 -113.358 0.390221 -12.3334 GPRESSAVG: 88560 103.193 59.8673 -99.5294 -3.02858 -70.7541 25.4285 -119.156 -0.615444 0.139025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88560 CPU: 231.993, 0.00256538/step Wall: 231.993, 0.00256538/step, 0.000171025 hours remaining, 206.625000 MB of memory in use. ENERGY: 88560 458.7033 1443.7678 1821.2084 79.1183 -243872.8219 25020.0849 94.1996 0.0000 23451.2937 -191504.4459 203.0197 -214955.7397 -191437.5728 202.8115 32.9995 74.0040 532528.7321 10.7699 10.8593 PRESSURE: 88600 -153.523 72.0722 64.9905 -36.0929 -61.2716 1.50431 28.1629 51.6324 -169.552 GPRESSURE: 88600 -128.773 49.2633 51.8523 76.7627 -2.18916 98.2757 20.2758 -34.672 -151.353 PRESSAVG: 88600 -12.9085 91.2433 52.1884 -13.3291 3.42914 48.6621 42.456 72.6743 -88.6176 GPRESSAVG: 88600 -9.2119 91.8294 47.1779 -10.807 5.72323 50.1225 50.5729 69.6369 -94.0377 TIMING: 88600 CPU: 232.094, 0.00254538/step Wall: 232.094, 0.00254538/step, 0.00014141 hours remaining, 206.625000 MB of memory in use. ENERGY: 88600 450.8893 1452.2820 1827.3910 73.2948 -243153.9625 24574.2516 90.7134 0.0000 23204.2008 -191480.9397 200.8805 -214685.1405 -191413.4661 201.6782 -128.1157 -94.1050 532735.7004 -32.6990 -32.5088 PRESSURE: 88640 -35.0527 93.7667 22.9647 99.6858 104.426 101.278 31.3377 117.379 -362.812 GPRESSURE: 88640 -19.3404 121.908 5.06755 46.0297 140.505 66.6284 55.4817 136.826 -303.271 PRESSAVG: 88640 -41.558 30.1298 33.1163 -36.0336 107.696 9.4495 1.38475 44.8693 -45.1484 GPRESSAVG: 88640 -38.0961 38.0143 36.1282 -42.2318 106.437 4.72991 -3.21596 45.7182 -47.2473 TIMING: 88640 CPU: 232.197, 0.002558/step Wall: 232.197, 0.002558/step, 0.000113689 hours remaining, 206.625000 MB of memory in use. ENERGY: 88640 493.3925 1442.7054 1809.9095 76.6054 -243552.2311 24863.7455 94.0489 0.0000 23312.3746 -191459.4492 201.8170 -214771.8238 -191389.3973 201.5460 -97.8129 -60.7021 532220.9877 6.9966 7.0311 PRESSURE: 88680 -9.24585 -49.3076 -66.2992 24.7896 -317.252 -17.8302 43.5027 -32.3954 -223.445 GPRESSURE: 88680 18.6659 -140.274 -45.0723 30.0007 -248.019 35.4321 15.2396 -72.9077 -202.934 PRESSAVG: 88680 83.946 42.9627 -63.2267 111.357 11.7076 115.366 1.35362 112.961 -108.749 GPRESSAVG: 88680 85.7269 38.345 -69.7485 114.303 12.0162 120.147 -3.08258 109.295 -110.534 TIMING: 88680 CPU: 232.299, 0.00255653/step Wall: 232.299, 0.00255653/step, 8.52176e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 88680 467.8326 1431.4507 1836.4630 97.3009 -243429.1894 24677.7267 94.2318 0.0000 23363.1873 -191460.9964 202.2569 -214824.1837 -191394.5571 202.3090 -183.3141 -144.0958 533305.0772 -4.3650 -4.2637 PRESSURE: 88720 71.0778 54.8631 52.8295 113.025 139.692 -57.6675 169.265 -117.995 182.644 GPRESSURE: 88720 76.2601 5.85098 16.8783 145.928 189.783 35.2772 150.122 -101.343 241.393 PRESSAVG: 88720 30.8661 -9.88349 -26.8612 51.7534 -46.136 -101.347 92.4851 -135.605 24.2934 GPRESSAVG: 88720 27.1356 -16.0355 -18.0149 44.8216 -41.9559 -99.5369 93.2655 -140.783 23.9878 TIMING: 88720 CPU: 232.401, 0.00255822/step Wall: 232.401, 0.00255821/step, 5.68492e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 88720 466.4354 1431.5326 1823.8472 79.2958 -244288.5456 25377.2821 97.1552 0.0000 23555.5137 -191457.4837 203.9219 -215012.9973 -191390.6995 202.7632 131.1379 169.1456 531967.0680 3.0078 3.0558 PRESSURE: 88760 197.466 -74.3557 40.119 -70.682 -5.62931 63.8972 72.5475 -49.6086 -97.4324 GPRESSURE: 88760 220.676 -127.296 53.9458 -16.9019 54.784 104.657 113.385 -91.8175 -58.4319 PRESSAVG: 88760 2.09998 -30.3656 -35.7365 0.0299383 -32.4038 39.9699 43.7008 -51.1883 7.22621 GPRESSAVG: 88760 1.66555 -29.1259 -42.3068 4.91976 -35.6198 40.5873 46.2787 -42.8218 10.6888 TIMING: 88760 CPU: 232.504, 0.00256105/step Wall: 232.504, 0.00256105/step, 2.84562e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 88760 441.1783 1446.3070 1831.3410 71.8168 -243561.3954 24897.7669 92.3745 0.0000 23418.1462 -191362.4647 202.7327 -214780.6110 -191291.5208 203.0689 31.4682 72.3428 532501.4488 -7.6925 -7.7551 PRESSURE: 88800 100.273 2.49094 -146.993 -7.62243 226.062 -0.0374176 -175.497 -120.427 199.97 GPRESSURE: 88800 123.227 20.0057 -128.983 12.7866 280.541 -72.5323 -240.048 -110.253 241.661 PRESSAVG: 88800 49.5149 -13.2108 -44.0192 -11.1992 138.584 7.56161 -48.892 -115.062 -100.103 GPRESSAVG: 88800 51.4246 -21.7211 -34.2307 -7.2753 139.115 4.07186 -53.2148 -111.031 -102.983 TIMING: 88800 CPU: 232.606, 0.00254807/step Wall: 232.606, 0.00254807/step, 0 hours remaining, 206.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88800 479.1292 1400.4940 1820.9482 81.3384 -243909.1616 25251.2236 91.5442 0.0000 23404.0708 -191380.4131 202.6108 -214784.4840 -191310.0531 202.2677 175.4347 215.1428 531733.4459 29.3322 29.1856 TCL: Setting parameter langevintemp to 207 TCL: Setting parameter langevinpistontemp to 207 TCL: Running for 600 steps PRESSURE: 88800 98.205 -0.0958961 -150.518 -10.2093 225.437 1.27934 -179.023 -119.11 200.766 GPRESSURE: 88800 123.406 20.3376 -128.641 13.1184 280.632 -72.6118 -239.707 -110.333 241.855 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 479.1292 1400.4940 1820.9482 81.3384 -243909.1619 25251.2237 91.5442 0.0000 23403.3614 -191381.1228 202.6047 -214784.4842 -191312.7240 202.6047 174.8026 215.2977 531733.4459 174.8026 215.2977 PRESSURE: 88840 271.542 -128.47 134.297 -97.9172 -64.1574 -4.80559 97.5429 -69.37 -137.328 GPRESSURE: 88840 296.127 -147.147 96.7628 -60.1488 -33.7726 -93.2774 62.7023 -79.8871 -72.1334 PRESSAVG: 88840 50.24 -79.4633 -35.3306 -85.4801 -18.7139 -31.0669 -73.0768 -132.993 -63.9042 GPRESSAVG: 88840 47.1737 -65.6164 -40.0402 -89.2215 -21.6788 -36.7434 -75.0439 -129.229 -58.3167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88840 CPU: 232.714, 0.00256483/step Wall: 232.714, 0.00256483/step, 0.000398974 hours remaining, 206.625000 MB of memory in use. ENERGY: 88840 483.1473 1417.6441 1822.6683 88.5441 -243817.1652 25033.8568 90.1503 0.0000 23495.7800 -191385.3745 203.4048 -214881.1545 -191315.4436 202.2187 23.3524 63.4070 531936.5305 -10.7927 -10.9406 PRESSURE: 88880 88.0606 -50.5193 -58.254 13.2295 40.4586 124.86 -47.7437 114.798 -77.6156 GPRESSURE: 88880 100.469 -8.17161 -46.4411 29.1482 129.233 45.5299 -93.0397 140.18 -63.9201 PRESSAVG: 88880 89.6984 -64.7289 44.5728 2.30357 41.7204 -102.225 15.3662 -132.498 -22.0693 GPRESSAVG: 88880 91.6068 -72.5548 37.7715 8.43284 46.3718 -101.564 22.723 -133.652 -27.571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88880 CPU: 232.817, 0.00256583/step Wall: 232.817, 0.00256583/step, 0.00037062 hours remaining, 206.625000 MB of memory in use. ENERGY: 88880 468.4780 1392.6832 1820.0189 78.9518 -243570.5175 25066.2291 93.4187 0.0000 23357.6955 -191293.0422 202.2094 -214650.7377 -191221.8418 201.8154 16.9679 55.2606 532133.8424 36.4498 36.8025 PRESSURE: 88920 -236.226 27.1516 -17.1053 71.1308 -79.2637 -229.732 99.3711 -189.581 -59.3084 GPRESSURE: 88920 -200.511 39.4843 -19.3531 69.1578 -30.4816 -211.806 89.6453 -164.905 -29.6776 PRESSAVG: 88920 -33.6132 -8.74327 -34.3054 33.1999 75.5335 -80.458 37.5091 -62.3552 -49.3286 GPRESSAVG: 88920 -33.7718 0.421169 -32.3273 27.3164 70.9046 -88.8908 31.8828 -58.4412 -46.2052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88920 CPU: 232.919, 0.00256066/step Wall: 232.919, 0.00256066/step, 0.000341421 hours remaining, 206.625000 MB of memory in use. ENERGY: 88920 486.8257 1458.0922 1807.7339 75.3092 -243340.2873 24818.5766 101.0829 0.0000 23347.9798 -191244.6869 202.1253 -214592.6667 -191175.3531 202.4501 -124.9327 -86.8900 532670.2152 -2.4694 -3.0241 PRESSURE: 88960 1.92883 52.8594 -16.5925 50.2915 80.6118 -11.9606 152.592 88.6582 -81.6791 GPRESSURE: 88960 31.9985 108.84 20.0743 -21.8523 170.603 -34.4103 107.905 129.467 -77.5148 PRESSAVG: 88960 -100.027 57.5905 -27.5036 71.4891 132.728 -57.6776 104.38 17.9788 -69.5635 GPRESSAVG: 88960 -102.345 40.6002 -19.8169 73.6799 136.327 -49.0215 108.364 8.18415 -69.5469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88960 CPU: 233.021, 0.00255664/step Wall: 233.021, 0.00255665/step, 0.000312479 hours remaining, 206.625000 MB of memory in use. ENERGY: 88960 488.2201 1436.3443 1819.5857 85.0231 -243645.7982 25028.3739 102.2645 0.0000 23477.8204 -191208.1660 203.2493 -214685.9864 -191134.7319 202.7344 0.2872 41.6956 532447.3252 -12.2877 -11.8550 PRESSURE: 89000 146.961 119.793 27.2745 31.9097 177.687 38.81 164.647 109.506 -160.838 GPRESSURE: 89000 182.593 171.572 -14.465 -3.55464 248.681 41.5116 102.651 72.3914 -147.177 PRESSAVG: 89000 41.0535 70.1294 95.8992 34.4518 123.606 -88.8542 253.913 0.735622 -64.7086 GPRESSAVG: 89000 44.5175 87.1406 88.073 27.067 120.802 -93.0144 249.33 5.19486 -66.2129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89000 CPU: 233.125, 0.00259879/step Wall: 233.125, 0.00259879/step, 0.000288755 hours remaining, 206.625000 MB of memory in use. ENERGY: 89000 480.8085 1393.2649 1811.0683 84.6204 -243406.6678 24948.2560 102.8302 0.0000 23407.9449 -191177.8746 202.6444 -214585.8195 -191111.2107 203.4167 54.6036 94.6989 532579.1130 33.3171 33.0356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES PRESSURE: 89040 -152.003 195.796 -56.8566 35.3622 -19.049 -240.025 -39.2953 -211.968 -74.2035 GPRESSURE: 89040 -101.779 207.606 -101.47 47.6768 10.2047 -227.834 -0.463721 -220.359 -33.8224 PRESSAVG: 89040 5.99904 24.3326 -58.3985 -113.395 35.3744 -41.6616 24.306 11.7991 -68.8137 GPRESSAVG: 89040 7.01997 12.351 -55.7479 -111.858 35.058 -36.5999 34.6956 9.14233 -69.6448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89040 CPU: 233.262, 0.00342998/step Wall: 233.262, 0.00342998/step, 0.000342998 hours remaining, 206.625000 MB of memory in use. ENERGY: 89040 458.5208 1408.1632 1816.0360 77.3765 -242951.5555 24587.7676 89.2687 0.0000 23420.7881 -191093.6346 202.7556 -214514.4227 -191018.8184 203.2312 -81.7517 -41.7989 533039.2096 -9.1468 -9.1889 PRESSURE: 89080 -101.409 90.0952 127.036 -56.6324 -144.681 -82.0893 87.2151 -107.019 -54.8719 GPRESSURE: 89080 -52.1197 77.5003 52.7575 26.5827 -109.869 2.42935 78.3707 -160.465 -29.3106 PRESSAVG: 89080 -38.9927 201.091 72.6937 44.9799 -7.33492 -52.1722 47.1837 -53.345 -65.04 GPRESSAVG: 89080 -38.8244 212.107 70.6755 52.7233 -7.23465 -57.7275 45.6175 -54.6702 -65.457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89080 CPU: 233.365, 0.00255193/step Wall: 233.365, 0.00255193/step, 0.000226838 hours remaining, 206.625000 MB of memory in use. ENERGY: 89080 494.8757 1409.5913 1811.6477 76.1214 -243238.5521 24816.2039 94.0537 0.0000 23482.0696 -191053.9889 203.2861 -214536.0585 -190982.0749 202.7605 -100.3205 -63.7665 533493.6732 -37.1225 -37.1720 PRESSURE: 89120 202.53 -154.734 282.869 -214.422 -54.065 -81.7435 247.667 -171.539 -11.4629 GPRESSURE: 89120 219.847 -126.282 218.593 -217.975 -11.655 -67.4074 208.467 -225.126 46.1107 PRESSAVG: 89120 10.6801 88.5559 124.256 -23.7543 42.971 -47.7135 71.5636 -109.801 60.7407 GPRESSAVG: 89120 7.68143 67.2016 126.263 -18.1161 42.8052 -40.4464 60.7018 -124.316 65.4935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89120 CPU: 233.466, 0.00253955/step Wall: 233.466, 0.00253955/step, 0.000197521 hours remaining, 206.625000 MB of memory in use. ENERGY: 89120 475.7337 1393.0792 1832.4221 75.9863 -243343.3612 24987.1205 97.0177 0.0000 23491.2140 -190990.7878 203.3652 -214482.0018 -190915.6873 203.2638 45.6673 84.7674 533226.9788 38.1306 38.6600 PRESSURE: 89160 -62.9884 42.5451 41.8037 60.6892 -73.8061 187.437 26.7113 92.709 -354.821 GPRESSURE: 89160 32.783 12.9789 24.4543 25.2595 -13.8431 122.056 55.1395 134.219 -396.965 PRESSAVG: 89160 74.0386 14.5056 68.6697 8.96311 39.4624 91.4836 41.2689 -4.33135 -198.123 GPRESSAVG: 89160 78.5992 25.9599 65.9316 -0.63458 36.1657 89.1533 50.7885 9.48207 -198.322 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89160 CPU: 233.568, 0.00254641/step Wall: 233.568, 0.00254641/step, 0.00016976 hours remaining, 206.625000 MB of memory in use. ENERGY: 89160 478.8513 1434.3385 1812.6721 87.2591 -243285.1570 24779.3073 100.7491 0.0000 23644.2693 -190947.7104 204.6903 -214591.9797 -190878.5321 203.7615 -163.8717 -126.0085 533143.4221 -28.2074 -27.8523 PRESSURE: 89200 -315.367 48.5451 2.2639 109.339 -59.7922 176.162 -35.4752 157.149 -295.202 GPRESSURE: 89200 -273.799 57.846 -9.52702 11.5625 -27.476 127.005 -29.5972 178.591 -247.378 PRESSAVG: 89200 73.4318 6.79307 90.5399 35.6079 126.392 86.9751 73.3601 26.3656 -93.2794 GPRESSAVG: 89200 69.062 9.16348 101.499 35.4491 134.263 92.8621 63.7168 25.6836 -97.4422 TIMING: 89200 CPU: 233.671, 0.00256388/step Wall: 233.67, 0.00256388/step, 0.000142438 hours remaining, 206.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89200 486.8062 1437.6707 1827.8956 84.3942 -243041.8416 24672.6813 99.0122 0.0000 23470.0900 -190963.2914 203.1824 -214433.3814 -190889.8161 204.2538 -223.4539 -182.8842 532947.8970 35.5149 35.2941 PRESSURE: 89240 -128.999 -52.0456 -41.133 86.3713 64.1535 115.854 -89.1166 113.138 -59.6487 GPRESSURE: 89240 -73.0013 6.07738 -46.3866 102.248 75.7269 122.156 -68.5253 111.694 -4.96333 PRESSAVG: 89240 -174.541 -60.348 -18.3684 42.2643 146.823 96.3649 -61.2192 94.9615 -26.8617 GPRESSAVG: 89240 -172.593 -56.3792 -32.0465 39.815 145.041 93.5189 -49.5982 96.3175 -26.8498 TIMING: 89240 CPU: 233.772, 0.00254903/step Wall: 233.772, 0.00254903/step, 0.00011329 hours remaining, 206.625000 MB of memory in use. ENERGY: 89240 494.5009 1378.8370 1803.5679 77.6868 -243374.0996 24987.7942 93.9412 0.0000 23569.1979 -190968.5737 204.0404 -214537.7716 -190894.6983 203.1344 -41.4981 -0.7459 532136.2476 -18.1932 -18.1342 PRESSURE: 89280 134.059 -78.6215 -60.8323 -1.7312 -268.702 -61.6421 -105.403 -42.2136 -208.352 GPRESSURE: 89280 163.03 17.8982 -53.3732 -81.4211 -234.46 -96.6389 -77.7121 -105.499 -161.385 PRESSAVG: 89280 77.038 2.71947 -8.52668 122.524 21.9002 1.2541 -51.9177 3.46027 -76.365 GPRESSAVG: 89280 74.1668 -0.820525 -4.58857 121.628 22.3852 -3.51217 -57.0467 6.13535 -74.712 TIMING: 89280 CPU: 233.875, 0.00255268/step Wall: 233.875, 0.00255268/step, 8.50893e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 89280 500.1356 1433.7259 1824.8752 82.1304 -243062.7500 24653.9568 95.9120 0.0000 23563.4431 -190908.5710 203.9905 -214472.0141 -190836.0645 203.4822 -114.3315 -77.6049 532819.5229 7.5244 7.2800 PRESSURE: 89320 -106.04 -204.88 -67.0707 -181.782 19.7614 150.875 -14.3398 187.093 -114.455 GPRESSURE: 89320 -35.8003 -159.809 -167.242 -154.278 27.0715 195.29 8.83673 130.898 -81.3927 PRESSAVG: 89320 82.0241 -57.4092 -28.641 -28.3052 19.0197 -24.5631 -23.7226 4.89521 -63.5719 GPRESSAVG: 89320 81.973 -55.8922 -26.2237 -32.1503 22.303 -20.8788 -31.9297 -4.00115 -65.1573 TIMING: 89320 CPU: 233.976, 0.00254285/step Wall: 233.976, 0.00254285/step, 5.65077e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 89320 487.4529 1413.7326 1819.0909 80.2957 -242990.6358 24713.6156 103.7272 0.0000 23432.4671 -190940.2538 202.8567 -214372.7209 -190867.0888 203.7658 -66.9112 -30.0405 532773.6501 12.4906 13.0396 PRESSURE: 89360 -140.935 101.875 104.146 66.8959 69.1326 -141.943 186.213 -159.215 8.89709 GPRESSURE: 89360 -101.342 171.843 98.5014 29.7578 85.0809 -190.483 190.884 -128.047 60.5122 PRESSAVG: 89360 34.5496 8.6415 -20.8233 9.73098 91.2152 49.933 56.5517 71.7651 -66.9646 GPRESSAVG: 89360 33.0169 5.49337 -26.9818 21.2064 87.1832 41.3504 67.8687 81.0818 -62.3197 TIMING: 89360 CPU: 234.079, 0.00256394/step Wall: 234.079, 0.00256394/step, 2.84882e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 89360 475.2760 1440.5541 1818.6648 84.2557 -243062.6835 24749.1865 105.2929 0.0000 23465.0918 -190924.3616 203.1391 -214389.4534 -190854.0526 203.0048 -20.9684 14.7502 532831.5851 19.6001 19.2935 PRESSURE: 89400 -144.319 -80.4062 -48.3072 -152.289 -194.943 260.809 78.0638 136.082 -335.397 GPRESSURE: 89400 -147.209 -45.8587 -51.3886 -161.024 -164.039 295.744 112.768 102.095 -255.526 PRESSAVG: 89400 -65.2413 -35.1244 63.7377 -81.4429 -15.751 82.5361 167.553 7.81763 42.3509 GPRESSAVG: 89400 -60.5742 -38.66 69.6786 -78.701 -21.1258 80.8779 162.189 11.9011 43.9809 TIMING: 89400 CPU: 234.181, 0.00254201/step Wall: 234.181, 0.00254201/step, 0 hours remaining, 206.625000 MB of memory in use. ENERGY: 89400 495.3585 1385.6662 1828.4050 74.4644 -242920.4850 24504.6169 106.6041 0.0000 23626.9327 -190898.4372 204.5402 -214525.3699 -190820.4090 204.0321 -224.8863 -188.9247 532587.5833 -12.8805 -12.5730 TCL: Setting parameter langevintemp to 208 TCL: Setting parameter langevinpistontemp to 208 TCL: Running for 600 steps PRESSURE: 89400 -142.149 -80.8702 -49.198 -152.753 -196.604 260.87 77.1729 136.144 -337.611 GPRESSURE: 89400 -145.811 -45.8133 -51.7351 -160.979 -163.134 295.522 112.421 101.873 -255.536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 89400 495.3585 1385.6662 1828.4050 74.4644 -242920.4855 24504.6170 106.6041 0.0000 23626.2321 -190899.1382 204.5341 -214525.3703 -190830.0343 204.5341 -225.4547 -188.1604 532587.5833 -225.4547 -188.1604 PRESSURE: 89440 -20.0064 61.6361 71.4419 -59.4683 29.6065 200.315 204.145 29.5361 -37.0111 GPRESSURE: 89440 25.9016 -1.19726 32.5313 -97.4334 62.5598 89.5426 317.643 85.3812 -5.90868 PRESSAVG: 89440 90.2037 -12.0571 -23.2563 -109.188 55.333 219.076 110.284 65.9379 -101.068 GPRESSAVG: 89440 90.5065 -5.0401 -24.3083 -121.95 57.7722 219.25 118.197 57.0186 -104.522 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89440 CPU: 234.288, 0.00254532/step Wall: 234.288, 0.00254532/step, 0.000395938 hours remaining, 206.625000 MB of memory in use. ENERGY: 89440 489.5297 1426.5197 1826.6731 85.6573 -243174.3078 24778.3892 101.9366 0.0000 23583.6230 -190881.9791 204.1652 -214465.6021 -190808.1862 204.3020 -9.1370 27.5176 531865.9774 14.8230 14.5855 PRESSURE: 89480 20.2271 -128.476 -83.8819 -266.767 -68.7748 31.3686 -68.149 -126.979 -133.164 GPRESSURE: 89480 26.5323 -113.16 -72.267 -280.171 -46.0348 47.3744 -47.776 -119.457 -46.4957 PRESSAVG: 89480 67.3033 -3.21835 49.8564 -149.473 78.6484 129.601 126.015 -37.3226 -76.6205 GPRESSAVG: 89480 63.3405 -2.57099 48.543 -151.652 80.7112 129.117 121.731 -37.6473 -73.8725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89480 CPU: 234.39, 0.00254833/step Wall: 234.39, 0.00254833/step, 0.000368091 hours remaining, 206.625000 MB of memory in use. ENERGY: 89480 484.0103 1453.1099 1827.1602 79.3598 -242709.6214 24617.3636 91.6821 0.0000 23322.1224 -190834.8132 201.9014 -214156.9356 -190761.4692 203.5191 -60.5705 -21.9994 532831.2087 23.1104 23.3931 PRESSURE: 89520 213.925 192.569 93.385 125.815 4.58788 120.991 38.2926 13.7423 -109 GPRESSURE: 89520 249.902 131.545 89.6487 93.3996 41.0253 138.866 42.5766 41.3062 -79.0535 PRESSAVG: 89520 33.9336 46.5509 18.3918 -69.0913 42.1085 118.706 -12.5574 -20.2966 -126.759 GPRESSAVG: 89520 39.6085 38.4127 24.3253 -58.664 45.889 130.629 -13.9477 -19.9142 -134.277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89520 CPU: 234.492, 0.00254322/step Wall: 234.492, 0.00254322/step, 0.000339096 hours remaining, 206.625000 MB of memory in use. ENERGY: 89520 489.5273 1433.4530 1817.6106 76.1789 -243074.3660 24859.2128 92.0351 0.0000 23506.6536 -190799.6948 203.4989 -214306.3483 -190727.3618 203.1163 36.5041 70.6246 532306.4958 -16.9058 -16.2598 PRESSURE: 89560 -229.608 62.415 -66.3858 76.6571 -71.1903 17.8005 -192.198 16.0199 -294.846 GPRESSURE: 89560 -256.383 15.348 -30.4713 51.2631 -10.5443 -111.724 -256.955 118.361 -216.47 PRESSAVG: 89560 77.623 22.362 4.78772 11.4902 -62.1201 91.3286 -80.3835 42.4289 -67.6289 GPRESSAVG: 89560 74.8674 36.8115 5.08223 -0.923377 -63.653 85.451 -78.3662 48.3575 -62.9821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89560 CPU: 234.594, 0.00255291/step Wall: 234.594, 0.00255291/step, 0.000312023 hours remaining, 206.625000 MB of memory in use. ENERGY: 89560 472.5435 1436.9055 1823.2546 88.8418 -242758.4730 24481.3637 99.7356 0.0000 23574.8071 -190781.0212 204.0889 -214355.8283 -190709.9671 203.8737 -198.5481 -161.1325 533210.9014 -17.3753 -17.2559 PRESSURE: 89600 50.9948 -115.577 0.531826 -136.973 221.342 196.632 -122.48 262.676 33.5494 GPRESSURE: 89600 122.387 -99.9869 -54.5335 -119.201 249.894 182.997 -89.857 286.44 47.1449 PRESSAVG: 89600 -5.76333 47.9411 -19.8577 51.8208 35.7958 53.0725 -147.619 92.8563 -73.6324 GPRESSAVG: 89600 -3.94305 45.6043 -12.8564 59.9374 34.0069 60.5961 -158.141 92.0727 -74.1248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89600 CPU: 234.696, 0.00255209/step Wall: 234.696, 0.00255209/step, 0.000283566 hours remaining, 206.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89600 456.5237 1462.9604 1806.7144 86.2900 -242982.9030 24786.6471 99.0255 0.0000 23589.3191 -190695.4228 204.2145 -214284.7418 -190625.6901 203.5345 101.9621 139.8089 532389.0457 -14.5333 -14.6870 PRESSURE: 89640 -74.0809 59.3885 -5.7799 -5.87467 18.6065 91.958 -77.265 155.073 -58.8547 GPRESSURE: 89640 -49.1017 6.38596 62.7629 84.4101 52.885 36.1639 -161.531 225.066 -14.6085 PRESSAVG: 89640 -7.74583 -66.3154 -110.939 -125.082 87.8235 104.758 -209.414 177.811 -52.8381 GPRESSAVG: 89640 -8.52585 -64.5114 -122.951 -126.053 87.9396 95.4594 -204.301 182.929 -52.2163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89640 CPU: 234.798, 0.00254548/step Wall: 234.798, 0.00254548/step, 0.000254548 hours remaining, 206.625000 MB of memory in use. ENERGY: 89640 468.8228 1403.3732 1826.9844 93.6519 -242773.4044 24674.4776 100.1961 0.0000 23578.1879 -190627.7105 204.1182 -214205.8984 -190557.7917 204.3452 -38.1097 -3.6084 533150.0618 9.0798 9.0658 PRESSURE: 89680 24.9185 -59.0813 36.2181 -64.7767 -220.938 -58.2038 -2.31759 -21.5951 190.111 GPRESSURE: 89680 74.7822 -42.8584 -5.41629 -38.8222 -181.354 -21.8152 10.2614 -23.2015 212.556 PRESSAVG: 89680 -21.0608 79.9741 8.21295 46.2909 -49.6994 42.6611 -47.9942 83.9642 -42.066 GPRESSAVG: 89680 -18.2638 82.9409 11.6304 41.1532 -52.8344 47.7887 -52.3061 74.3459 -41.3416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89680 CPU: 234.9, 0.00255548/step Wall: 234.9, 0.00255548/step, 0.000227154 hours remaining, 206.625000 MB of memory in use. ENERGY: 89680 471.6452 1446.4955 1813.5531 90.1000 -242839.9607 24669.1657 100.9028 0.0000 23646.9761 -190601.1223 204.7137 -214248.0983 -190530.3966 204.4321 -1.9695 35.3279 533027.0882 -37.6087 -37.4799 PRESSURE: 89720 -74.52 13.8404 -8.14871 74.0232 -96.1728 -24.5285 -4.14279 24.3788 40.9826 GPRESSURE: 89720 -66.1873 -76.2417 -62.1745 113.96 -41.5914 -8.72099 -6.56897 93.2899 81.4277 PRESSAVG: 89720 64.7581 58.4232 7.54557 79.445 -74.6799 11.9772 -15.7989 53.5399 20.5128 GPRESSAVG: 89720 63.8355 56.3324 6.82941 86.646 -72.654 17.2886 -8.79459 50.8338 19.9037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89720 CPU: 235.002, 0.00254453/step Wall: 235.002, 0.00254453/step, 0.000197908 hours remaining, 206.625000 MB of memory in use. ENERGY: 89720 500.4023 1465.9496 1809.9997 69.9575 -242810.0339 24811.9803 96.7477 0.0000 23541.2896 -190513.7073 203.7988 -214054.9970 -190446.7526 204.5204 -43.2367 -8.7837 532603.8049 3.5303 3.6951 PRESSURE: 89760 -254.367 -56.1895 41.0791 26.2481 -130.861 -35.1953 122.34 16.438 -19.0746 GPRESSURE: 89760 -183.244 -117.32 37.7487 68.2389 -100.691 -12.503 124.446 54.3144 -6.92287 PRESSAVG: 89760 -42.5824 -47.8861 -12.5399 36.1574 -30.2119 -71.6114 40.7597 -19.2653 56.3524 GPRESSAVG: 89760 -46.6775 -63.5906 -7.29267 39.743 -28.468 -79.4206 43.0465 -10.4854 58.6914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89760 CPU: 235.103, 0.00253227/step Wall: 235.103, 0.00253227/step, 0.000168818 hours remaining, 206.625000 MB of memory in use. ENERGY: 89760 495.7305 1419.3066 1817.0331 93.5947 -242608.0153 24526.3351 97.5079 0.0000 23695.1740 -190463.3334 205.1309 -214158.5074 -190391.0477 204.2480 -134.7676 -96.9525 533449.8714 -5.4806 -5.4847 PRESSURE: 89800 -198.342 49.5857 -72.8092 161.961 -85.1398 -110.085 32.2257 -32.3168 0.2343 GPRESSURE: 89800 -160.446 -38.8342 -91.9693 233.92 -46.8844 -89.3808 61.2787 -16.5892 36.55 PRESSAVG: 89800 84.3766 55.9582 -72.4572 152.48 -11.2331 -73.2717 22.646 -11.4156 -44.7078 GPRESSAVG: 89800 87.5249 62.9372 -75.0518 144.947 -13.3797 -78.9337 15.563 -9.30196 -46.1274 TIMING: 89800 CPU: 235.206, 0.00256296/step Wall: 235.206, 0.00256297/step, 0.000142387 hours remaining, 206.625000 MB of memory in use. ENERGY: 89800 482.0224 1436.0865 1819.4514 92.3235 -242704.2764 24638.5322 96.3773 0.0000 23660.7319 -190478.7512 204.8328 -214139.4831 -190410.7394 204.7903 -94.4160 -56.9267 533401.0604 9.4786 9.3393 PRESSURE: 89840 -146.271 -29.5066 -84.787 85.3368 -60.8326 -108.226 -18.021 -28.1719 -53.1569 GPRESSURE: 89840 -115.829 -75.2838 0.942435 112.886 -51.9324 -37.6562 4.62479 -36.9857 20.0003 PRESSAVG: 89840 -69.965 -46.3393 -101.039 85.8107 -58.0575 -61.7154 -2.02885 24.6516 97.5185 GPRESSAVG: 89840 -71.041 -50.24 -104.298 86.9468 -57.3022 -51.9552 2.58369 18.3027 98.054 TIMING: 89840 CPU: 235.308, 0.00255173/step Wall: 235.308, 0.00255173/step, 0.00011341 hours remaining, 206.625000 MB of memory in use. ENERGY: 89840 467.2536 1402.9910 1816.3202 90.2688 -242619.0292 24614.9248 91.8541 0.0000 23700.6407 -190434.7761 205.1783 -214135.4167 -190359.9924 204.9278 -86.7534 -49.2536 533186.4582 -10.1680 -10.0964 PRESSURE: 89880 59.088 32.431 22.298 43.3652 -123.584 -44.6887 25.6964 15.4441 13.6939 GPRESSURE: 89880 67.8813 -97.8431 52.7938 87.4643 -48.4531 -55.9253 30.754 66.7364 34.8909 PRESSAVG: 89880 -44.3073 -8.63526 -29.1454 50.3722 -35.654 -39.5798 1.09277 21.9634 5.72649 GPRESSAVG: 89880 -42.8847 -5.23535 -32.2317 48.7999 -38.5174 -40.994 4.2274 22.018 6.52794 TIMING: 89880 CPU: 235.41, 0.00255441/step Wall: 235.41, 0.00255441/step, 8.51469e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 89880 460.5711 1469.7497 1798.1198 85.5195 -242590.3061 24720.9175 91.3272 0.0000 23617.3445 -190346.7569 204.4572 -213964.1013 -190276.6294 204.4453 -16.9342 18.1064 533169.8727 -24.7449 -24.9580 PRESSURE: 89920 -169.165 13.1163 -26.317 -31.0559 125.369 122.307 -22.9664 169.426 46.1454 GPRESSURE: 89920 -111.027 43.6402 38.7393 -26.6373 143.023 105.689 -52.4185 206.742 85.3496 PRESSAVG: 89920 30.4593 -95.3149 -75.9093 -109.444 87.6637 13.7463 -69.9067 67.3362 8.12346 GPRESSAVG: 89920 29.5925 -95.6718 -72.514 -102.858 93.1613 14.7036 -75.0676 67.0721 3.11101 TIMING: 89920 CPU: 235.512, 0.00254693/step Wall: 235.512, 0.00254693/step, 5.65985e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 89920 495.3404 1439.5634 1819.6655 83.8191 -242740.6572 24822.4664 95.2799 0.0000 23678.0163 -190306.5062 204.9824 -213984.5225 -190233.5203 204.7535 0.7829 39.1152 532555.6078 42.0821 41.9549 PRESSURE: 89960 65.8616 97.3467 55.8841 -67.7209 16.2407 117.828 90.2358 118.325 3.88251 GPRESSURE: 89960 97.8206 126.24 15.6882 -79.2034 52.2949 196.501 107.843 72.2924 35.8762 PRESSAVG: 89960 -116.529 66.5536 59.1139 -37.4098 62.7278 21.2987 71.8095 46.2473 35.3739 GPRESSAVG: 89960 -116.249 66.4164 65.0761 -44.7756 61.9404 24.3141 66.3694 40.5818 36.9797 TIMING: 89960 CPU: 235.614, 0.00256032/step Wall: 235.614, 0.00256032/step, 2.8448e-05 hours remaining, 206.625000 MB of memory in use. ENERGY: 89960 470.5181 1467.4397 1845.6429 65.4978 -242681.7773 24777.8296 94.2079 0.0000 23607.4307 -190353.2106 204.3713 -213960.6413 -190279.2588 204.4749 28.6616 61.9972 532805.4238 -6.1423 -5.7764 PRESSURE: 90000 -101.707 -27.7444 -112.027 -146.066 -160.309 49.4628 -12.4087 26.9836 -112.414 GPRESSURE: 90000 -91.5594 -70.7122 -87.2654 -109.839 -111.088 106.047 -62.973 -3.12163 -59.2028 PRESSAVG: 90000 -51.0492 24.3287 -22.7089 -125.27 52.5576 61.7525 47.2609 46.3901 -45.154 GPRESSAVG: 90000 -52.2466 30.7871 -23.5296 -121.225 53.7001 56.7085 49.1747 47.2275 -44.8821 TIMING: 90000 CPU: 235.717, 0.00258017/step Wall: 235.717, 0.00258017/step, 0 hours remaining, 206.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 445.6544 1435.7859 1810.4820 64.5328 -242449.9032 24484.3284 96.7256 0.0000 23760.9048 -190351.4893 205.7000 -214112.3941 -190273.3429 204.7528 -124.8097 -87.2833 533803.9684 -14.5485 -14.4762 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 -97.0764 -26.7953 -110.601 -145.117 -156.41 49.1723 -10.9837 26.6931 -113.631 GPRESSURE: 90000 -90.7105 -70.4011 -86.9228 -109.528 -110.601 106.528 -62.6306 -2.6407 -59.0267 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 445.6544 1435.7859 1810.4820 64.5328 -242449.9037 24484.3284 96.7256 0.0000 23760.1925 -190352.2021 205.6938 -214112.3946 -190280.5579 205.6938 -122.3725 -86.7794 533803.9684 -122.3725 -86.7794 PRESSURE: 90040 -62.4068 -56.5842 -174.204 -56.0906 -1.81171 40.011 -146.055 -15.6155 45.7799 GPRESSURE: 90040 -20.9306 -48.1685 -178.283 -83.2912 15.3075 33.901 -107.881 -46.7531 71.037 PRESSAVG: 90040 84.0883 -2.37091 -80.7592 -69.07 -51.4004 93.0542 -3.6627 45.1111 56.5875 GPRESSAVG: 90040 84.9843 -1.66048 -86.3209 -69.8744 -55.608 91.678 -3.10034 45.852 59.1312 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90040 CPU: 235.856, 0.00255864/step Wall: 235.856, 0.00255864/step, 0.000398011 hours remaining, 206.750000 MB of memory in use. ENERGY: 90040 473.4408 1468.0458 1813.3762 75.9964 -242790.6025 24730.9222 96.1295 0.0000 23795.3206 -190337.3710 205.9979 -214132.6916 -190274.8835 205.3551 -6.1462 21.8046 534079.8159 29.7584 29.5025 PRESSURE: 90080 -314.907 -3.0696 3.6065 71.1921 -352.686 201.722 -61.8169 190.983 -515.916 GPRESSURE: 90080 -302.085 13.2101 21.1371 99.5935 -325.737 94.2211 -47.7173 283.403 -445.966 PRESSAVG: 90080 56.2006 16.1265 -104.722 55.4205 -30.4632 0.186593 -135.63 -33.8668 -48.3491 GPRESSAVG: 90080 53.6064 3.99508 -106.3 55.2581 -23.559 0.152785 -127.984 -28.5011 -52.7455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90080 CPU: 235.958, 0.00256169/step Wall: 235.958, 0.00256169/step, 0.000370021 hours remaining, 206.750000 MB of memory in use. ENERGY: 90080 493.7273 1447.7167 1828.8943 82.3546 -242152.9545 24259.4340 88.9327 0.0000 23666.6907 -190285.2043 204.8844 -213951.8950 -190214.6005 204.9202 -394.5029 -357.9291 535211.1128 -7.5372 -7.5661 PRESSURE: 90120 -7.28069 109.237 154.067 204.625 -203.423 14.5195 72.08 15.0073 -170.643 GPRESSURE: 90120 39.5937 185.274 182.401 174.413 -180.898 -0.405187 80.9349 44.8852 -127.458 PRESSAVG: 90120 -122.005 4.6557 7.40324 91.1649 -37.9301 42.4013 -79.8743 50.5094 100.721 GPRESSAVG: 90120 -118.633 11.0721 7.86548 91.259 -45.0167 37.4279 -74.3776 50.5342 106.558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90120 CPU: 236.061, 0.00256127/step Wall: 236.061, 0.00256127/step, 0.000341503 hours remaining, 206.750000 MB of memory in use. ENERGY: 90120 473.2074 1455.0927 1815.8914 74.7794 -242398.4836 24541.8603 97.4277 0.0000 23667.7004 -190272.5244 204.8931 -213940.2247 -190200.7659 204.9546 -127.1154 -89.5876 533807.2993 -19.7381 -19.0306 PRESSURE: 90160 -45.42 68.0215 71.7283 113.96 -96.5989 -21.7923 0.000102525 -18.0698 414.122 GPRESSURE: 90160 -22.6753 143.246 80.9767 108.26 -33.6261 16.5115 -17.3858 35.9339 438.154 PRESSAVG: 90160 -75.2707 87.8853 14.0473 164.146 -5.03794 26.4142 -58.9533 24.4988 105.054 GPRESSAVG: 90160 -76.2934 90.7995 16.9059 165.024 0.722037 32.447 -61.775 24.1453 99.0685 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90160 CPU: 236.163, 0.00254551/step Wall: 236.163, 0.00254551/step, 0.000311118 hours remaining, 206.750000 MB of memory in use. ENERGY: 90160 500.0494 1471.3635 1840.6599 84.8786 -242707.3628 24822.8851 95.2105 0.0000 23648.5732 -190243.7427 204.7275 -213892.3159 -190177.6248 204.9144 90.7012 127.2842 532967.5790 8.2484 7.8324 PRESSURE: 90200 -112.835 -149.648 -8.81805 -161.571 114.051 -93.881 -57.7685 -67.2601 -134.105 GPRESSURE: 90200 -83.4818 -91.2426 -10.0832 -203.372 172.294 -87.1614 -72.1111 -113.522 -101.484 PRESSAVG: 90200 -41.0033 -111.369 96.7492 -92.4811 -114.814 -41.504 35.4522 -22.1648 125.587 GPRESSAVG: 90200 -43.5717 -111.48 90.9005 -91.8764 -112.741 -43.8227 30.6609 -21.1327 126.15 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90200 CPU: 236.264, 0.00254464/step Wall: 236.264, 0.00254464/step, 0.000282738 hours remaining, 206.750000 MB of memory in use. ENERGY: 90200 500.9989 1462.6288 1813.2879 75.7893 -242585.7040 24647.2911 101.3266 0.0000 23780.9639 -190203.4176 205.8736 -213984.3815 -190131.6454 205.7659 -44.2965 -4.2237 533493.5976 -10.0767 -10.0545 PRESSURE: 90240 142.471 88.4983 42.8888 33.9738 -26.9209 -8.59094 33.551 22.7955 121.565 GPRESSURE: 90240 141.409 63.9105 -3.2882 105.912 15.8672 62.9576 38.2864 -19.8203 184.683 PRESSAVG: 90240 -114.127 59.3273 -47.5472 13.0551 77.838 2.01086 -80.8855 24.1459 34.9413 GPRESSAVG: 90240 -110.974 56.8511 -40.8889 17.6567 73.5955 9.58458 -79.3734 15.0898 36.4329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90240 CPU: 236.366, 0.00255107/step Wall: 236.366, 0.00255107/step, 0.000255107 hours remaining, 206.750000 MB of memory in use. ENERGY: 90240 477.4344 1418.5766 1852.5077 75.9062 -242823.1223 24985.9197 99.5643 0.0000 23757.8954 -190155.3181 205.6739 -213913.2135 -190074.3235 205.9981 79.0383 113.9864 532860.0838 -0.4491 -0.3153 PRESSURE: 90280 -232.151 -58.8198 -19.1271 -116.363 -159.552 28.5958 -42.1206 47.6596 96.6963 GPRESSURE: 90280 -181.829 3.45256 46.3881 -119.013 -117.303 11.6401 -12.5635 -45.751 111.074 PRESSAVG: 90280 1.3976 10.744 3.12262 -47.2023 -45.148 49.2244 -4.09719 74.3911 88.9838 GPRESSAVG: 90280 1.3771 6.96092 -0.448748 -51.2241 -47.0254 45.6193 1.71363 84.2027 91.3919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90280 CPU: 236.468, 0.00254878/step Wall: 236.468, 0.00254878/step, 0.000226558 hours remaining, 206.750000 MB of memory in use. ENERGY: 90280 495.8409 1440.9164 1824.6128 72.9566 -242337.7780 24455.5215 95.2756 0.0000 23794.2068 -190158.4473 205.9883 -213952.6541 -190081.9539 205.6424 -98.3355 -62.6861 533113.8131 15.0778 15.2479 PRESSURE: 90320 -62.1253 43.8137 99.0688 0.605223 -191.841 95.7997 66.6729 116.774 -204.845 GPRESSURE: 90320 -21.8473 -58.0324 29.7436 22.2057 -167.836 33.122 62.1953 167.284 -164.287 PRESSAVG: 90320 -45.5412 5.49553 -74.6974 -46.1715 -31.4414 64.1717 -106.991 80.8801 42.2477 GPRESSAVG: 90320 -45.915 5.13695 -70.4294 -46.8193 -28.5594 75.0728 -114.31 74.623 39.4207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90320 CPU: 236.57, 0.00254714/step Wall: 236.57, 0.00254714/step, 0.000198111 hours remaining, 206.750000 MB of memory in use. ENERGY: 90320 485.1889 1431.4314 1844.7709 83.2927 -242445.0699 24500.5518 94.8727 0.0000 23834.0003 -190170.9611 206.3328 -214004.9614 -190100.5894 205.7975 -152.9373 -117.9903 533220.3514 -11.5783 -11.6846 PRESSURE: 90360 66.0234 12.18 -66.1689 22.9459 -250.38 133.539 -69.7714 162.884 17.4548 GPRESSURE: 90360 113.898 4.13729 -81.6292 9.36211 -172.367 76.1524 -77.8267 134.355 7.01983 PRESSAVG: 90360 69.0414 129.386 -93.5625 104.466 -20.8245 68.211 -108.381 90.3019 -49.0156 GPRESSAVG: 90360 67.5364 133.075 -98.1488 101.598 -20.8076 55.7041 -104.11 91.848 -47.7133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90360 CPU: 236.672, 0.00255373/step Wall: 236.672, 0.00255373/step, 0.000170248 hours remaining, 206.750000 MB of memory in use. ENERGY: 90360 489.5294 1453.5256 1835.3137 79.5111 -242517.5286 24658.8238 95.3522 0.0000 23763.1938 -190142.2790 205.7198 -213905.4729 -190072.2360 205.5725 -55.6341 -17.1497 533373.4320 -0.2663 -0.3282 PRESSURE: 90400 119.436 -70.3836 -7.47385 -4.21647 46.2949 14.7672 17.8748 88.7932 -142.356 GPRESSURE: 90400 190.59 -25.9353 -13.9059 -62.0496 73.9615 79.1031 19.2855 24.361 -129.058 PRESSAVG: 90400 122.505 1.37547 50.8651 38.9721 -60.2741 24.2361 54.5964 81.505 -140.155 GPRESSAVG: 90400 125.669 -2.51985 50.9001 44.219 -63.1685 25.8459 50.9668 85.6381 -142.02 TIMING: 90400 CPU: 236.774, 0.00254376/step Wall: 236.774, 0.00254376/step, 0.00014132 hours remaining, 206.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90400 468.5038 1467.1313 1847.6852 78.5993 -242285.5310 24628.3328 94.9998 0.0000 23588.3374 -190111.9415 204.2060 -213700.2789 -190040.0201 204.6201 7.7915 45.1645 533561.0165 -25.9748 -26.5065 PRESSURE: 90440 -45.4473 -20.4648 40.1861 67.8156 194.407 -49.5749 53.1438 37.035 72.3312 GPRESSURE: 90440 -17.5459 1.96908 42.6591 21.956 220.393 38.5081 15.9826 0.731593 136.885 PRESSAVG: 90440 1.35464 -53.9251 -90.4369 14.8885 23.8034 21.7237 -69.0907 108.853 -21.2963 GPRESSAVG: 90440 -4.03145 -52.383 -81.3975 16.1203 24.5421 17.9296 -76.621 113.532 -16.8186 TIMING: 90440 CPU: 236.876, 0.00255831/step Wall: 236.876, 0.00255831/step, 0.000113703 hours remaining, 206.750000 MB of memory in use. ENERGY: 90440 497.7843 1469.3625 1834.3047 73.7157 -242640.2078 24785.6850 99.7179 0.0000 23776.7929 -190102.8450 205.8375 -213879.6378 -190033.2706 205.0380 73.7638 113.2439 533399.0286 1.2872 1.2307 PRESSURE: 90480 -278.199 -19.1436 40.8269 23.6462 8.58516 -148.234 78.485 -94.9391 -240.733 GPRESSURE: 90480 -227.875 16.1414 101.43 -99.369 12.6012 -191.236 100.862 -35.6207 -199.434 PRESSAVG: 90480 1.98735 -38.9018 8.82715 39.3478 4.26988 -61.6502 35.2364 12.6762 -3.74322 GPRESSAVG: 90480 8.98584 -38.6346 -0.780603 32.8413 0.855969 -52.4104 49.0376 3.5356 -6.82975 TIMING: 90480 CPU: 236.978, 0.00254999/step Wall: 236.978, 0.00254999/step, 8.49996e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 90480 503.5089 1445.5395 1818.9464 80.5469 -242586.1136 24721.1345 94.6057 0.0000 23850.0538 -190071.7779 206.4717 -213921.8317 -190000.2657 205.2310 -170.1157 -138.2357 533473.5397 0.8380 1.0040 PRESSURE: 90520 107.559 54.1954 -70.0712 46.2052 144.277 -29.4813 11.8617 -33.8042 162.82 GPRESSURE: 90520 126.607 49.0624 -65.6218 4.86802 185.197 -104.327 13.3658 24.4606 208.648 PRESSAVG: 90520 -81.443 -37.7205 -47.3765 -29.4979 61.4816 -92.5782 1.35834 -70.4736 12.0069 GPRESSAVG: 90520 -89.7435 -39.8742 -38.73 -26.2158 65.4631 -92.3017 -7.4202 -77.5365 16.3782 TIMING: 90520 CPU: 237.081, 0.00256031/step Wall: 237.081, 0.00256031/step, 5.68958e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 90520 474.1940 1508.2236 1803.6858 65.7828 -242802.7901 24931.3684 93.1740 0.0000 23935.3804 -189990.9810 207.2104 -213926.3614 -189918.8241 206.1521 138.2187 173.4842 533585.1486 -2.6515 -2.6341 PRESSURE: 90560 -68.8468 27.9728 -49.577 26.6127 -277.595 53.742 70.8416 27.6972 116.966 GPRESSURE: 90560 -15.6412 -36.9741 -33.0296 76.3194 -241.337 -9.78165 54.2134 34.1108 135.839 PRESSAVG: 90560 28.5306 -19.2277 -10.1811 -31.184 -90.8311 66.8049 90.1429 51.2508 34.1214 GPRESSAVG: 90560 31.8636 -16.7135 -20.9774 -33.5383 -87.7403 47.2692 94.6664 62.841 28.0169 TIMING: 90560 CPU: 237.183, 0.00254506/step Wall: 237.183, 0.00254506/step, 2.82785e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 90560 489.8944 1421.0948 1827.3568 90.2200 -242408.2253 24547.5461 87.8916 0.0000 23968.1251 -189976.0965 207.4939 -213944.2216 -189897.8736 206.0635 -76.4919 -40.3796 533588.4355 -9.3930 -9.2866 PRESSURE: 90600 55.1773 -88.1971 -26.0408 -152.898 -161.081 29.9622 95.2457 -26.6978 -53.0916 GPRESSURE: 90600 91.987 2.19336 -62.1394 -197.85 -97.5094 -2.3608 41.6178 -48.0382 -41.6184 PRESSAVG: 90600 116.864 -50.9847 -46.2756 -72.018 -144.515 5.76897 82.4226 -33.0057 -15.4236 GPRESSAVG: 90600 115.704 -52.1658 -53.0827 -68.2135 -144.304 20.1017 87.947 -41.5465 -14.6394 TIMING: 90600 CPU: 237.285, 0.00254715/step Wall: 237.285, 0.00254715/step, 0 hours remaining, 206.750000 MB of memory in use. ENERGY: 90600 477.2163 1388.0490 1832.8761 80.6597 -242002.6645 24447.9995 100.8035 0.0000 23705.3120 -189969.7484 205.2187 -213675.0604 -189896.9887 206.4051 -52.9984 -15.7136 533993.1496 -14.3581 -14.4130 TCL: Setting parameter langevintemp to 210 TCL: Setting parameter langevinpistontemp to 210 TCL: Running for 600 steps PRESSURE: 90600 54.3695 -87.4274 -25.5649 -152.128 -158.291 29.3537 95.7215 -27.3058 -54.5592 GPRESSURE: 90600 91.8958 2.528 -62.0338 -197.515 -96.8607 -2.28746 41.7234 -47.9644 -42.0609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 90600 477.2163 1388.0490 1832.8761 80.6597 -242002.6655 24447.9995 100.8035 0.0000 23704.5951 -189970.4663 205.2125 -213675.0614 -189898.7870 205.2125 -52.8270 -15.6753 533993.1496 -52.8270 -15.6753 PRESSURE: 90640 -6.08106 -18.0344 -126.172 -120.196 26.5981 65.0773 -81.1895 6.93968 -69.7856 GPRESSURE: 90640 12.219 -43.2223 -12.0962 -84.8967 51.4178 -10.2835 -108.916 86.917 -9.43125 PRESSAVG: 90640 100.438 -10.032 -104.439 -103.178 -45.8456 31.6501 -26.0685 -25.3605 -64.4307 GPRESSAVG: 90640 104.672 -10.919 -93.886 -106.36 -54.6848 28.0073 -32.9538 -19.3342 -61.6231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90640 CPU: 237.392, 0.00254931/step Wall: 237.392, 0.00254931/step, 0.00039656 hours remaining, 206.750000 MB of memory in use. ENERGY: 90640 457.4588 1406.9630 1834.6439 77.8521 -242359.4714 24546.9107 106.6953 0.0000 24005.4815 -189923.4661 207.8173 -213928.9476 -189851.4575 206.4747 -16.4229 18.0685 534219.6180 -3.2795 -3.8785 PRESSURE: 90680 -47.1895 -84.0245 6.41737 -247.469 -196.406 99.4332 -17.0763 52.6777 2.71129 GPRESSURE: 90680 -28.2476 -73.132 17.8031 -197.62 -157.022 129.89 41.1985 16.3259 48.7967 PRESSAVG: 90680 83.3387 -34.3752 13.9776 -172.785 -88.8441 56.4892 32.6909 2.00662 32.5935 GPRESSAVG: 90680 79.5089 -26.7629 10.2614 -163.351 -83.6062 54.3609 37.2661 5.60525 30.4101 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90680 CPU: 237.494, 0.00255561/step Wall: 237.494, 0.00255561/step, 0.000369144 hours remaining, 206.750000 MB of memory in use. ENERGY: 90680 490.7819 1429.5979 1827.1577 80.8962 -242236.3063 24557.5738 104.8309 0.0000 23858.8491 -189886.6188 206.5479 -213745.4679 -189820.2769 206.4838 -80.2947 -45.4910 533786.6591 9.0294 8.7709 PRESSURE: 90720 -38.9824 46.6803 171.094 -53.595 -6.44819 -28.6559 97.473 -29.0604 -33.4961 GPRESSURE: 90720 -3.91011 -2.33304 137.892 -53.4073 -10.6415 4.62305 157.5 -73.5636 47.5673 PRESSAVG: 90720 30.4126 41.8652 89.185 -99.6684 -28.4709 14.2128 32.193 -12.9722 7.27649 GPRESSAVG: 90720 34.6969 31.7737 85.6085 -113.519 -31.0433 26.5523 33.0276 -18.7381 3.85174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90720 CPU: 237.596, 0.00253497/step Wall: 237.596, 0.00253497/step, 0.000337996 hours remaining, 206.750000 MB of memory in use. ENERGY: 90720 483.8166 1428.4078 1825.0902 75.5649 -242305.5305 24580.6339 96.0414 0.0000 23924.2063 -189891.7693 207.1137 -213815.9757 -189813.7530 205.6768 -26.3089 11.0052 533266.4293 3.0727 2.5018 PRESSURE: 90760 -107.071 -23.4965 50.0716 -58.3864 127.747 143.778 -35.7765 161.638 18.5983 GPRESSURE: 90760 -70.5256 -39.8089 58.2058 0.00895471 202.409 114.896 -56.0221 162.767 2.86013 PRESSAVG: 90760 -91.2016 3.11722 98.7506 -50.5634 49.7502 71.1525 18.3466 79.1746 114.156 GPRESSAVG: 90760 -95.2213 8.04383 106.024 -42.8846 50.0925 58.8288 13.4501 85.7084 117.862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90760 CPU: 237.698, 0.00256144/step Wall: 237.698, 0.00256144/step, 0.000313065 hours remaining, 206.750000 MB of memory in use. ENERGY: 90760 493.7534 1449.0039 1790.6276 71.6085 -242133.7463 24543.4700 97.8107 0.0000 23829.4633 -189858.0089 206.2935 -213687.4722 -189786.6089 206.0490 13.0912 44.9146 533240.4740 24.2349 24.2445 PRESSURE: 90800 95.9363 11.1952 -37.7572 45.8286 214.791 -52.3812 -89.7192 -40.6841 -239.564 GPRESSURE: 90800 157.738 -72.1448 62.8674 34.6088 224.385 -82.0913 -83.4567 -39.6308 -204.194 PRESSAVG: 90800 -12.5291 -2.74447 10.6673 7.51144 74.682 -5.53203 -59.5897 12.5853 4.65082 GPRESSAVG: 90800 -13.3569 -11.8249 13.5818 11.4646 75.6787 -4.28157 -57.1791 9.18768 2.51433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90800 CPU: 237.8, 0.00255486/step Wall: 237.8, 0.00255486/step, 0.000283873 hours remaining, 206.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90800 465.6587 1428.0700 1788.0189 70.0935 -242116.4296 24497.6496 102.2921 0.0000 23909.4184 -189855.2284 206.9857 -213764.6467 -189781.6256 205.9926 23.7208 59.3095 533446.2925 22.2679 21.6120 PRESSURE: 90840 2.61074 -57.651 -89.6581 -7.77406 -243.691 43.9514 -125.572 60.3564 91.561 GPRESSURE: 90840 17.3634 -63.2331 -115.782 12.7039 -176.485 43.4934 -131.512 185.998 105.583 PRESSAVG: 90840 54.9677 0.554213 -57.0149 35.8345 88.7798 68.8817 -101.582 85.442 -60.7312 GPRESSAVG: 90840 53.6927 4.21642 -57.2605 28.9493 89.9832 68.4501 -104.458 82.4802 -60.1875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90840 CPU: 237.903, 0.00255615/step Wall: 237.903, 0.00255615/step, 0.000255615 hours remaining, 206.750000 MB of memory in use. ENERGY: 90840 464.6883 1438.7825 1795.0548 74.9418 -241814.8695 24430.8311 107.4588 0.0000 23701.0870 -189802.0253 205.1821 -213503.1122 -189738.7108 205.6579 -49.8398 -17.8461 533064.6073 27.6721 27.8295 PRESSURE: 90880 22.439 -13.5283 -78.94 131.219 160.546 7.88773 -80.8917 7.99755 113.368 GPRESSURE: 90880 73.8436 -71.2487 -71.8267 218.675 168.621 -10.2539 -27.9073 13.681 162.253 PRESSAVG: 90880 -64.5938 32.1664 -12.9136 111.404 24.4995 56.1557 -37.4666 67.0321 -62.7786 GPRESSAVG: 90880 -63.164 34.8809 -18.729 106.913 28.0591 58.2072 -33.7992 67.0918 -66.6382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90880 CPU: 238.005, 0.00255663/step Wall: 238.005, 0.00255663/step, 0.000227256 hours remaining, 206.750000 MB of memory in use. ENERGY: 90880 457.5264 1442.5409 1829.2174 72.6753 -242102.1152 24642.1354 94.4311 0.0000 23809.7026 -189753.8861 206.1224 -213563.5887 -189676.6389 205.7244 98.7842 134.9060 532980.5798 -34.2910 -33.9144 PRESSURE: 90920 -131.905 -117.645 6.29534 90.596 -222.761 12.7868 53.9244 3.36433 87.6998 GPRESSURE: 90920 -136.489 -83.6495 -38.1989 63.889 -210.948 25.6131 104.662 38.9053 172.118 PRESSAVG: 90920 -57.3626 -86.7176 -22.9633 103.901 -22.0562 47.1251 -6.77679 44.3081 85.4925 GPRESSAVG: 90920 -54.1247 -79.9465 -13.6915 111.895 -29.8 55.4136 -10.2625 48.8293 90.8377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90920 CPU: 238.107, 0.00256314/step Wall: 238.107, 0.00256314/step, 0.000199355 hours remaining, 206.750000 MB of memory in use. ENERGY: 90920 495.4769 1453.3289 1831.9723 66.2392 -241973.8936 24460.2490 97.4456 0.0000 23891.2200 -189677.9616 206.8281 -213569.1817 -189603.6768 205.9786 -88.9887 -58.4399 533379.0834 2.0246 2.3043 PRESSURE: 90960 335.746 -115.093 -20.0682 27.2648 65.6394 -70.2134 83.3269 -124.992 123.986 GPRESSURE: 90960 417.307 -85.9126 -31.4265 -29.803 79.039 -82.3657 155.609 -105.228 138.641 PRESSAVG: 90960 -9.1928 -42.7145 -26.718 134.979 -61.2298 -12.0384 38.6221 -42.4123 111.384 GPRESSAVG: 90960 -8.88194 -48.41 -29.4538 136.502 -57.4322 -21.696 40.0668 -37.515 107.104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90960 CPU: 238.21, 0.00256308/step Wall: 238.21, 0.00256308/step, 0.000170872 hours remaining, 206.750000 MB of memory in use. ENERGY: 90960 478.9955 1438.3687 1841.5274 72.1878 -242498.1478 24963.9466 99.0622 0.0000 23908.2143 -189695.8454 206.9752 -213604.0597 -189624.1592 206.7327 175.1236 211.6624 532691.1346 13.6538 13.5968 PRESSURE: 91000 47.9903 -61.4914 -28.1363 -9.91742 -134.495 83.5479 79.1648 93.9376 -200.56 GPRESSURE: 91000 102.784 -55.2668 -109.866 -14.0436 -90.1434 117.474 166.728 55.0696 -196.058 PRESSAVG: 91000 104.721 -78.3365 47.3158 10.9203 -106.656 -28.6426 153.863 -55.5195 35.5141 GPRESSAVG: 91000 97.988 -75.3525 43.7928 5.15978 -100.478 -22.5718 158.525 -68.9829 36.0447 TIMING: 91000 CPU: 238.314, 0.00260538/step Wall: 238.314, 0.00260539/step, 0.000144744 hours remaining, 206.750000 MB of memory in use. ENERGY: 91000 470.3681 1448.0987 1805.4341 74.5866 -241866.4850 24396.4786 99.1900 0.0000 23856.6227 -189715.7061 206.5286 -213572.3288 -189639.8047 206.8993 -95.6880 -61.1391 533361.2620 11.1930 11.1848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91040 -207.105 -38.5761 -16.4746 -81.4762 -176.435 -61.141 75.5473 -32.0387 -65.4726 GPRESSURE: 91040 -146.951 -51.7808 -2.29105 -69.6094 -179.418 -113.614 44.5663 -32.0801 -24.7974 PRESSAVG: 91040 83.4045 -78.3257 34.6294 -72.311 -46.6944 -73.4171 136.87 -48.9772 -59.3113 GPRESSAVG: 91040 86.8535 -74.5236 29.9273 -76.8607 -51.7749 -74.4273 132.838 -38.3387 -58.2414 TIMING: 91040 CPU: 238.451, 0.00340882/step Wall: 238.451, 0.00340882/step, 0.000151503 hours remaining, 206.750000 MB of memory in use. ENERGY: 91040 464.4460 1463.2834 1813.0434 77.1043 -241549.1508 24128.2653 94.9249 0.0000 23823.4640 -189684.6193 206.2416 -213508.0833 -189610.7623 205.5430 -149.6707 -117.0556 534100.3814 -7.5337 -7.7209 PRESSURE: 91080 180.426 -21.1916 106.807 -7.16141 105.522 124.556 103.729 144.113 154.831 GPRESSURE: 91080 183.054 31.7589 95.2893 1.0121 171.876 129.225 132.627 150.476 191.723 PRESSAVG: 91080 -8.82853 -24.6367 -0.0280463 -42.2604 5.61153 -50.9456 53.7987 -25.2336 29.7599 GPRESSAVG: 91080 -8.15502 -32.9532 6.05232 -37.5922 4.19045 -55.7515 51.1906 -21.3225 32.0104 TIMING: 91080 CPU: 238.553, 0.00255314/step Wall: 238.553, 0.00255314/step, 8.51045e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 91080 457.2342 1443.9990 1811.8801 77.3800 -242059.3424 24561.6680 97.4542 0.0000 23907.5907 -189702.1361 206.9699 -213609.7269 -189633.2813 206.1547 146.9263 182.2176 533618.0740 8.8476 9.3486 PRESSURE: 91120 302.529 29.064 62.9027 78.3747 -53.6037 -52.3027 -91.8741 -65.9711 -63.1607 GPRESSURE: 91120 328.378 3.8952 48.6844 165.211 -26.5338 -61.4853 -102.254 -64.0587 -15.4608 PRESSAVG: 91120 58.2486 72.4753 26.2532 114.676 -67.5918 -97.9679 -54.6096 -91.0604 60.8231 GPRESSAVG: 91120 59.4167 74.5214 26.768 122.94 -65.1318 -98.1033 -44.3712 -89.8286 56.8025 TIMING: 91120 CPU: 238.655, 0.00255769/step Wall: 238.655, 0.00255769/step, 5.68376e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 91120 477.1860 1428.8835 1811.7776 75.6053 -242015.5353 24554.7513 109.3095 0.0000 23850.0476 -189707.9745 206.4717 -213558.0220 -189634.2304 206.1652 61.9216 95.4610 534118.3083 17.1600 17.0292 PRESSURE: 91160 -87.1132 -49.564 -149.571 -27.1045 158.608 14.5898 -345.586 -26.8042 -153.151 GPRESSURE: 91160 -4.34913 -16.8976 -133.702 -29.034 164.211 -8.53278 -395.746 -54.1884 -126.503 PRESSAVG: 91160 -106.082 36.9191 46.3828 68.1994 144.375 13.4031 -135.711 -18.2946 -57.9962 GPRESSAVG: 91160 -104.391 37.0108 55.0405 68.5842 137.93 15.9145 -144.16 -30.7251 -52.5257 TIMING: 91160 CPU: 238.757, 0.00255051/step Wall: 238.757, 0.00255051/step, 2.8339e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 91160 483.7812 1430.2832 1823.1080 73.6251 -241996.1708 24605.5710 101.0247 0.0000 23761.2159 -189717.5617 205.7027 -213478.7776 -189641.3368 206.2212 -27.2189 11.1196 533531.9947 -6.5679 -6.3290 PRESSURE: 91200 -93.0254 -74.2841 -30.2888 -69.6335 -1.72569 148.473 -133.586 108.254 46.8806 GPRESSURE: 91200 -101.056 -19.5374 -100.582 -113.076 50.8715 111.829 -61.6202 122.066 107.519 PRESSAVG: 91200 45.703 -21.5074 24.9645 -13.7311 117.549 87.617 -134.46 39.9841 -97.1045 GPRESSAVG: 91200 41.1087 -17.4564 12.9827 -19.9719 123.13 84.721 -127.51 48.546 -97.7409 TIMING: 91200 CPU: 238.859, 0.0025504/step Wall: 238.859, 0.0025504/step, 0 hours remaining, 206.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91200 472.6947 1474.4787 1811.8762 79.2115 -241905.4499 24497.5062 92.9507 0.0000 23788.7638 -189687.9683 205.9412 -213476.7320 -189620.0073 206.1488 -15.9568 19.1114 533542.9665 22.0490 22.1660 TCL: Setting parameter langevintemp to 211 TCL: Setting parameter langevinpistontemp to 211 TCL: Running for 600 steps PRESSURE: 91200 -95.9411 -72.9337 -30.4909 -68.2835 0.843629 151.277 -133.788 111.058 47.1534 GPRESSURE: 91200 -100.706 -19.2065 -100.948 -112.746 49.728 112.247 -61.9864 122.484 107.532 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 472.6947 1474.4787 1811.8762 79.2115 -241905.4508 24497.5062 92.9507 0.0000 23788.0376 -189688.6952 205.9349 -213476.7328 -189617.4991 205.9349 -15.9814 18.8516 533542.9665 -15.9814 18.8516 PRESSURE: 91240 155.913 30.0561 219.481 124.129 219.637 -52.2053 219.258 -54.1252 -212.625 GPRESSURE: 91240 205.702 32.4986 221.955 84.7422 205.766 -50.219 247.559 -51.4612 -129.134 PRESSAVG: 91240 -81.4234 -64.8687 76.7235 -24.5371 64.8356 -12.6421 36.3212 -34.2577 -24.2712 GPRESSAVG: 91240 -79.8156 -63.5827 87.4638 -31.2284 66.6313 -3.50941 28.8359 -43.8006 -27.7703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91240 CPU: 238.967, 0.00254773/step Wall: 238.967, 0.00254773/step, 0.000396314 hours remaining, 206.750000 MB of memory in use. ENERGY: 91240 486.8127 1458.1948 1830.3465 75.9242 -242162.9263 24720.7471 94.8269 0.0000 23879.4323 -189616.6419 206.7261 -213496.0742 -189548.0589 206.9732 54.3082 94.1111 533244.1722 -13.6197 -13.6516 PRESSURE: 91280 -72.8425 -32.1405 -25.3135 58.5028 -156.691 8.79443 37.8301 74.9242 -161.48 GPRESSURE: 91280 -61.0362 -53.0846 -16.0944 18.3929 -71.291 -33.1374 27.3357 167.803 -151.767 PRESSAVG: 91280 91.924 94.7993 16.2279 194.07 126.908 -107.914 47.7417 -78.3258 -111.62 GPRESSAVG: 91280 90.9588 87.6271 11.8835 198.601 126.807 -114.524 51.0471 -71.4271 -110.344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91280 CPU: 239.069, 0.00256608/step Wall: 239.069, 0.00256608/step, 0.000370656 hours remaining, 206.750000 MB of memory in use. ENERGY: 91280 481.8052 1475.7759 1819.2975 73.1256 -241953.0528 24500.8009 95.7964 0.0000 23940.1041 -189566.3472 207.2513 -213506.4513 -189491.8957 206.3622 -130.3378 -94.6980 534146.4646 35.7373 35.8071 PRESSURE: 91320 -48.5356 -153.529 -43.3461 -91.5552 7.06565 -154.181 28.1008 -99.2485 -62.5742 GPRESSURE: 91320 -19.0196 -146.592 2.12704 -82.5496 14.7601 -142.147 -13.0686 -184.981 3.55096 PRESSAVG: 91320 -89.0983 -91.6489 -34.1573 -10.2398 1.5822 -8.58655 50.2908 66.6569 -72.304 GPRESSAVG: 91320 -94.2749 -100.117 -37.2592 -6.18186 1.09202 -15.3102 47.524 67.9031 -66.0961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91320 CPU: 239.172, 0.00256406/step Wall: 239.172, 0.00256406/step, 0.000341875 hours remaining, 206.750000 MB of memory in use. ENERGY: 91320 486.9986 1437.2696 1825.1320 78.3652 -241777.4899 24534.4321 100.8153 0.0000 23796.5514 -189517.9257 206.0086 -213314.4770 -189448.6616 206.2121 -34.6814 -0.2362 534581.3907 -53.2734 -53.0930 PRESSURE: 91360 -128.706 56.8734 -253.549 41.0792 76.2517 75.9489 -167.434 89.9089 140.931 GPRESSURE: 91360 -78.8062 37.5252 -225.945 59.2388 130.89 60.5849 -166.765 137.042 149.167 PRESSAVG: 91360 14.5526 73.6076 -89.7368 94.2964 109.031 -34.7595 -13.8603 -5.70442 -81.0949 GPRESSAVG: 91360 17.4899 79.5762 -97.3145 85.5067 107.241 -25.5012 -5.25641 -8.5521 -81.5411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91360 CPU: 239.274, 0.00255078/step Wall: 239.274, 0.00255078/step, 0.000311762 hours remaining, 206.750000 MB of memory in use. ENERGY: 91360 480.7994 1417.9495 1827.8773 88.1044 -241905.3272 24650.0985 94.0414 0.0000 23845.1728 -189501.2839 206.4295 -213346.4567 -189426.8246 206.8214 29.4924 67.0835 534624.6311 14.1628 14.3965 PRESSURE: 91400 39.5112 128.347 109.571 61.9437 170.528 -163.528 188.344 -189.791 -41.3268 GPRESSURE: 91400 124.942 207.458 80.6433 3.46139 175.894 -175.159 228.199 -212.046 -16.0278 PRESSAVG: 91400 -3.43294 69.2239 -29.4113 28.9572 92.9573 13.9174 53.2867 3.23682 52.0844 GPRESSAVG: 91400 -1.20186 68.0777 -30.7946 37.4806 93.3817 10.6905 51.4943 13.5791 48.9003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91400 CPU: 239.377, 0.00256783/step Wall: 239.377, 0.00256783/step, 0.000285315 hours remaining, 206.750000 MB of memory in use. ENERGY: 91400 465.6458 1415.1503 1818.8961 75.7502 -241954.5573 24633.3077 98.3354 0.0000 24004.7606 -189442.7111 207.8111 -213447.4718 -189366.9323 206.8500 56.2373 94.9361 534415.4183 47.2029 47.0267 PRESSURE: 91440 11.9326 34.5798 -75.607 -94.644 103.127 71.1322 18.4884 20.7162 65.1634 GPRESSURE: 91440 71.8227 63.9325 -104.293 -151.347 144.012 28.4502 79.2226 24.505 75.1571 PRESSAVG: 91440 -84.3113 23.1216 -11.6384 -66.5172 114.459 -62.7985 96.2348 -107.347 -56.2075 GPRESSAVG: 91440 -84.7685 35.5582 -6.75583 -73.1032 115.471 -65.2499 97.0524 -114.178 -56.8182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91440 CPU: 239.479, 0.00257067/step Wall: 239.479, 0.00257067/step, 0.000257067 hours remaining, 206.750000 MB of memory in use. ENERGY: 91440 476.2678 1410.6592 1820.3926 82.9828 -241690.5600 24507.6253 101.5977 0.0000 23865.3459 -189425.6888 206.6041 -213291.0347 -189348.4374 206.8560 60.0742 96.9973 534732.5231 -8.6866 -8.7054 PRESSURE: 91480 46.0918 17.2714 65.4596 -177.32 252.468 -9.86873 131.05 23.7823 231.545 GPRESSURE: 91480 128.292 -44.2767 143.075 -93.48 260.165 -90.3198 76.2462 33.026 254.411 PRESSAVG: 91480 -29.4938 5.61067 3.87207 -157.787 87.7109 -45.7199 89.3819 -58.3453 -12.4379 GPRESSAVG: 91480 -31.949 6.08511 5.36566 -156.84 89.415 -40.4127 85.8361 -58.6429 -12.9082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91480 CPU: 239.582, 0.00255526/step Wall: 239.582, 0.00255526/step, 0.000227135 hours remaining, 206.750000 MB of memory in use. ENERGY: 91480 459.4856 1458.4088 1815.8467 89.4409 -241744.5629 24663.4535 101.7400 0.0000 23791.9966 -189364.1908 205.9691 -213156.1874 -189297.4212 206.2109 176.7014 214.2893 534002.9783 15.2597 14.8526 PRESSURE: 91520 -246.867 -83.4453 65.2648 -279.411 44.0896 -148.764 70.9092 -91.3578 -224.498 GPRESSURE: 91520 -202.61 -134.905 4.53886 -242.833 49.9134 -197.002 49.1317 -167.448 -153.273 PRESSAVG: 91520 -107.4 -6.06238 25.2121 -205.515 129.715 -40.3619 50.4592 19.2166 29.6963 GPRESSAVG: 91520 -104.909 -11.4205 19.9556 -201.482 126.599 -50.6524 56.2769 24.4514 30.9172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91520 CPU: 239.683, 0.00254527/step Wall: 239.683, 0.00254527/step, 0.000197965 hours remaining, 206.750000 MB of memory in use. ENERGY: 91520 493.5100 1440.4287 1819.3473 87.8822 -241563.3786 24291.5777 97.9399 0.0000 24006.6832 -189326.0096 207.8277 -213332.6928 -189252.8619 206.8311 -142.4250 -101.9898 534239.2788 17.3370 17.5358 PRESSURE: 91560 -130.7 -103.822 -13.5209 -232.189 -36.0752 -28.8092 -38.6246 -7.75987 -43.3927 GPRESSURE: 91560 -91.3464 -104.559 -52.642 -295.648 8.29407 -48.3963 -21.945 -11.3084 -29.4204 PRESSAVG: 91560 -6.25071 -89.914 -15.6951 -257.87 84.3789 -115.341 -20.1983 -74.0252 -41.2227 GPRESSAVG: 91560 -4.90816 -97.0651 -3.18214 -253.886 86.2063 -109.711 -32.0939 -79.5992 -45.3804 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91560 CPU: 239.786, 0.00255779/step Wall: 239.786, 0.00255779/step, 0.000170519 hours remaining, 206.750000 MB of memory in use. ENERGY: 91560 491.1080 1462.6892 1810.0289 77.9626 -241668.6736 24400.9250 97.7161 0.0000 24024.6136 -189303.6303 207.9829 -213328.2439 -189235.7104 207.6261 -70.0558 -37.4909 534207.9831 12.3018 11.9726 PRESSURE: 91600 18.5755 -38.1069 48.9359 -99.6619 182.153 -96.9296 21.5934 -107.395 69.7635 GPRESSURE: 91600 78.7368 -13.4588 79.0932 -111.593 228.911 -118.327 -16.2494 -145.853 78.6835 PRESSAVG: 91600 -67.4001 -66.5908 18.4755 -153.441 41.7867 4.67792 -13.1223 1.24216 -107.2 GPRESSAVG: 91600 -63.7411 -55.9194 14.0257 -161.017 39.3685 10.0414 -4.46153 -0.464044 -108.237 TIMING: 91600 CPU: 239.888, 0.00254908/step Wall: 239.888, 0.00254908/step, 0.000141616 hours remaining, 206.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91600 450.7573 1455.5144 1829.1938 82.3631 -241702.9150 24622.3563 93.4795 0.0000 23833.6670 -189335.5835 206.3299 -213169.2505 -189264.1380 206.7877 90.1640 128.7771 534138.9355 -44.2711 -44.2033 PRESSURE: 91640 -311.669 138.688 62.2254 165.705 -92.3178 -5.89252 6.06423 2.26823 -69.8579 GPRESSURE: 91640 -285.238 134.122 115.374 184.104 -46.7763 -15.2371 -55.807 -0.483187 -36.2561 PRESSAVG: 91640 61.2524 -1.08258 48.6092 -28.5579 -4.40933 -55.4376 -1.04461 -57.3466 41.84 GPRESSAVG: 91640 59.644 -5.14 46.9896 -22.2426 -4.82679 -57.7962 -5.30458 -60.5958 44.4399 TIMING: 91640 CPU: 239.989, 0.00254358/step Wall: 239.989, 0.00254357/step, 0.000113048 hours remaining, 206.750000 MB of memory in use. ENERGY: 91640 479.0089 1474.4232 1812.7609 76.6443 -241499.2289 24221.9865 97.3235 0.0000 23975.4025 -189361.6792 207.5569 -213337.0817 -189292.4454 207.1253 -157.9482 -122.7569 534146.2247 32.8944 33.0857 PRESSURE: 91680 -175.082 121.844 -123.795 186.443 -171.039 -69.3876 -130.509 -74.9651 -3.48214 GPRESSURE: 91680 -124.494 37.1763 -94.9716 255.144 -120.943 -16.5375 -238.857 -50.2471 17.9675 PRESSAVG: 91680 -89.0418 10.2531 23.5015 64.8596 60.7628 2.70299 -21.5137 11.2918 69.386 GPRESSAVG: 91680 -91.8318 6.39338 27.3226 63.1827 65.7385 5.235 -30.5875 9.97538 67.8212 TIMING: 91680 CPU: 240.091, 0.00254702/step Wall: 240.091, 0.00254702/step, 8.49007e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 91680 486.5297 1466.5672 1820.4881 77.5315 -241507.9024 24402.3471 100.6134 0.0000 23832.7305 -189321.0949 206.3218 -213153.8254 -189248.1716 207.2624 -116.5344 -75.8233 534268.2514 13.7023 13.9093 PRESSURE: 91720 -129.025 47.7235 16.9551 142.015 34.8386 21.2815 37.1463 23.4241 -189.891 GPRESSURE: 91720 -122.351 -23.5353 -4.34851 145.778 61.0753 -13.1151 -12.8066 45.1848 -114.698 PRESSAVG: 91720 -54.5396 95.8563 33.2994 177.902 -12.8908 -52.4624 54.8187 -61.6537 10.1391 GPRESSAVG: 91720 -59.9647 104.18 41.9603 164.501 -11.9175 -50.92 49.8563 -56.5953 13.8017 TIMING: 91720 CPU: 240.193, 0.00255114/step Wall: 240.193, 0.00255114/step, 5.66921e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 91720 473.3226 1432.8645 1822.6579 81.4001 -241522.1896 24345.3723 93.7775 0.0000 23912.9203 -189359.8745 207.0160 -213272.7948 -189288.9712 207.3749 -94.6927 -58.6579 534547.4624 -19.0971 -19.3602 PRESSURE: 91760 -428.162 -103.917 215.622 -84.0847 42.2297 -29.5196 270.324 -0.166489 -166.192 GPRESSURE: 91760 -364.669 -113.937 148.807 -46.1376 96.0425 -101.182 265.756 90.2824 -173.803 PRESSAVG: 91760 -68.0388 -60.929 51.7517 5.09305 111.137 -5.63804 88.0716 15.1642 -85.553 GPRESSAVG: 91760 -65.8225 -66.8581 48.001 22.1554 107.676 -8.45574 98.2191 6.63198 -85.1535 TIMING: 91760 CPU: 240.296, 0.00255941/step Wall: 240.296, 0.00255941/step, 2.84379e-05 hours remaining, 206.750000 MB of memory in use. ENERGY: 91760 505.9830 1451.6049 1801.5083 76.9175 -241464.2152 24210.0772 91.5010 0.0000 24008.1494 -189318.4737 207.8404 -213326.6232 -189252.0809 207.4801 -184.0418 -147.4768 534714.8468 -14.1515 -14.4332 PRESSURE: 91800 12.6657 62.0863 -44.1129 -7.18094 146.125 123.767 5.27155 187.487 54.3803 GPRESSURE: 91800 51.7176 13.139 -66.4983 3.37635 148.535 108.053 -36.0542 202.127 126.523 PRESSAVG: 91800 43.1162 -2.13766 -17.3622 -31.5441 32.557 -1.04411 46.715 41.1157 -92.0641 GPRESSAVG: 91800 47.8441 2.51855 -21.4487 -41.5252 30.0603 -4.47045 45.9994 45.7428 -93.6394 TIMING: 91800 CPU: 240.397, 0.00253556/step Wall: 240.397, 0.00253557/step, 0 hours remaining, 206.750000 MB of memory in use. ENERGY: 91800 456.5377 1446.5942 1843.2273 80.9527 -241874.7722 24685.7373 98.2410 0.0000 23990.6527 -189272.8292 207.6889 -213263.4819 -189199.2362 207.6999 71.0571 108.9252 534101.7218 -5.4636 -5.2450 TCL: Setting parameter langevintemp to 212 TCL: Setting parameter langevinpistontemp to 212 TCL: Running for 600 steps PRESSURE: 91800 11.0736 62.7352 -44.8817 -6.5324 146.202 125.737 4.50286 189.457 55.6812 GPRESSURE: 91800 52.158 12.8882 -66.5282 3.1252 148.5 108.779 -36.0839 202.853 126.828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 91800 456.5377 1446.5942 1843.2273 80.9527 -241874.7717 24685.7373 98.2410 0.0000 23989.9179 -189273.5635 207.6826 -213263.4814 -189203.2926 207.6826 70.9858 109.1620 534101.7218 70.9858 109.1620 PRESSURE: 91840 -33.776 15.4932 34.0316 -142.233 -73.3887 -114.974 65.619 -75.8944 61.5211 GPRESSURE: 91840 38.8105 14.2917 -4.06048 -126.774 -59.2519 -83.9134 149.409 -59.0879 91.7385 PRESSAVG: 91840 -99.6452 34.6181 -3.02583 -87.14 63.3835 -39.6983 19.4124 23.4679 -59.4596 GPRESSAVG: 91840 -97.2479 28.711 -4.76468 -85.3379 62.0673 -43.5542 18.6276 22.5962 -60.8064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91840 CPU: 240.505, 0.00254741/step Wall: 240.505, 0.00254741/step, 0.000396264 hours remaining, 206.750000 MB of memory in use. ENERGY: 91840 462.3123 1450.0947 1837.9010 80.6487 -241740.9051 24536.5975 90.2533 0.0000 24101.8731 -189181.2245 208.6518 -213283.0976 -189105.0437 207.7464 -15.2146 23.7657 534060.2808 -31.9071 -31.9957 PRESSURE: 91880 -16.0309 -24.2446 140.81 -86.0748 115.772 -113.724 204.111 -133.976 -6.44207 GPRESSURE: 91880 -22.6935 48.42 112.534 -167.67 138.668 -38.5058 222.824 -145.706 87.057 PRESSAVG: 91880 7.96202 40.4366 16.0168 -75.5725 -29.8322 -66.9928 69.8589 -58.9573 -41.7985 GPRESSAVG: 91880 2.50403 40.7657 14.5335 -76.0363 -28.0386 -57.3027 73.5724 -61.5448 -37.3716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91880 CPU: 240.607, 0.00254143/step Wall: 240.607, 0.00254143/step, 0.000367095 hours remaining, 206.750000 MB of memory in use. ENERGY: 91880 478.5708 1458.2826 1811.9239 79.2918 -241521.6865 24441.9597 95.0765 0.0000 24022.5689 -189134.0122 207.9652 -213156.5810 -189058.4129 208.3314 31.0996 67.6772 534579.6673 -21.2229 -20.9687 PRESSURE: 91920 134.194 -39.2796 -85.6171 -53.2662 28.3759 -12.5097 -25.4198 -76.1423 47.2753 GPRESSURE: 91920 182.866 -75.1795 -47.0633 -75.0332 90.5764 17.4412 -3.68014 -148.344 40.4936 PRESSAVG: 91920 99.7485 -152.9 -7.71266 -183.3 90.3452 -110.375 58.2598 -154.568 -55.4232 GPRESSAVG: 91920 96.167 -158.822 1.59666 -176.887 92.6084 -106.455 57.6599 -158.586 -54.3124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91920 CPU: 240.709, 0.00255215/step Wall: 240.709, 0.00255215/step, 0.000340287 hours remaining, 206.750000 MB of memory in use. ENERGY: 91920 496.7398 1428.7355 1839.4154 73.9160 -241787.3461 24608.1292 100.9369 0.0000 24118.1514 -189121.3217 208.7927 -213239.4731 -189047.6979 208.2417 69.9484 104.6452 534017.8873 44.8901 44.8210 PRESSURE: 91960 -169.428 -102.405 3.94827 -93.1931 -145.277 110.581 8.40525 54.7421 -440.072 GPRESSURE: 91960 -195.759 -69.3982 24.2511 -139.367 -88.8319 193.031 36.11 -14.3929 -358.19 PRESSAVG: 91960 29.8949 -6.3598 -16.788 -14.7127 56.3057 98.8233 18.1761 35.782 -173.004 GPRESSAVG: 91960 37.8775 2.49811 -22.4789 -19.8241 57.3292 90.4909 18.0675 41.4543 -182.5 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91960 CPU: 240.811, 0.00255025/step Wall: 240.811, 0.00255024/step, 0.000311697 hours remaining, 206.750000 MB of memory in use. ENERGY: 91960 485.3586 1446.8942 1801.3505 71.9995 -241134.7727 24123.0721 94.2661 0.0000 24075.7627 -189036.0692 208.4257 -213111.8319 -188964.0198 208.3414 -251.5923 -214.2603 535022.2787 -28.9346 -29.0977 WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES PRESSURE: 92000 104.503 86.3161 146.817 98.2241 -8.09766 -47.8415 94.4327 -118.752 -334.643 GPRESSURE: 92000 135.536 -33.0614 171.359 210.874 24.0281 -40.58 65.7306 -157.258 -294.699 PRESSAVG: 92000 47.6043 -48.2262 41.4528 -27.4937 101.674 -33.2331 16.1464 -99.7885 -190.783 GPRESSAVG: 92000 37.4589 -45.8485 34.5001 -28.0311 100.246 -21.3763 29.5113 -106.932 -180.699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92000 CPU: 240.952, 0.00353964/step Wall: 240.952, 0.00353964/step, 0.000393293 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: 92000 476.4676 1466.0732 1811.0133 68.9853 -241258.5923 24356.0735 95.0381 0.0000 23945.4983 -189039.4431 207.2980 -212984.9414 -188969.3476 207.6692 -79.4123 -45.0449 534768.8325 -13.8347 -14.3315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 PRESSURE: 92040 283.133 -91.4469 -25.0178 -94.9373 233.919 66.1222 -42.9358 6.27356 166.14 GPRESSURE: 92040 321.22 -94.5629 50.916 -162.19 279.205 93.9003 -77.9608 5.60941 189.125 PRESSAVG: 92040 93.0903 -85.0544 82.1533 -90.3882 -32.0378 49.5016 50.6706 -21.1457 -28.7401 GPRESSAVG: 92040 98.1871 -87.8719 87.6438 -86.0556 -30.9483 37.1956 41.0119 -11.3758 -34.7571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92040 CPU: 241.057, 0.00262149/step Wall: 241.057, 0.00262149/step, 0.000262149 hours remaining, 206.875000 MB of memory in use. ENERGY: 92040 468.6628 1461.1108 1806.8098 81.8705 -241719.7345 24763.3728 90.5345 0.0000 24045.1269 -189002.2464 208.1605 -213047.3733 -188929.3979 207.8178 227.7305 263.1834 534237.5184 10.7708 10.8272 PRESSURE: 92080 39.3045 104.47 72.8438 104.273 114.568 -50.3784 44.399 -85.1279 -57.5094 GPRESSURE: 92080 64.2506 111.309 103.426 72.5055 133.809 -56.2182 50.0961 -101.756 8.66253 PRESSAVG: 92080 97.9353 31.4328 102.373 31.5107 58.5273 1.77195 75.5139 -40.477 -102.073 GPRESSAVG: 92080 99.1919 34.5934 108.017 26.952 56.0236 -0.638409 72.6515 -41.2319 -100.264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92080 CPU: 241.159, 0.00255311/step Wall: 241.159, 0.00255311/step, 0.000226943 hours remaining, 206.875000 MB of memory in use. ENERGY: 92080 484.4894 1442.7665 1822.0995 74.9913 -241465.5138 24491.1727 92.2577 0.0000 24106.4393 -188951.2974 208.6913 -213057.7367 -188880.6551 208.4634 32.1209 68.9073 534636.7844 18.1298 18.3171 PRESSURE: 92120 123.028 -24.2822 159.333 -31.2965 44.9596 -74.1702 160.939 -66.4488 -197.646 GPRESSURE: 92120 166.222 -103.518 177.066 33.4509 110.898 -61.7569 169.333 -116.365 -196.868 PRESSAVG: 92120 18.0044 -66.0767 104.774 -66.0585 -86.832 -45.1885 96.5535 -56.0489 -37.3428 GPRESSAVG: 92120 13.8821 -65.0109 107.162 -67.9318 -78.3104 -40.0178 88.2398 -56.8207 -41.2388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92120 CPU: 241.262, 0.00256004/step Wall: 241.262, 0.00256004/step, 0.000199114 hours remaining, 206.875000 MB of memory in use. ENERGY: 92120 491.4502 1439.1854 1820.3136 81.5138 -241379.1806 24522.3762 94.5171 0.0000 24069.4930 -188860.3314 208.3715 -212929.8244 -188786.0433 208.2633 -9.8864 26.7508 535046.4759 -35.3901 -35.2223 LDB: ============= START OF LOAD BALANCING ============== 244.89 LDB: ============== END OF LOAD BALANCING =============== 244.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 244.892 PRESSURE: 92160 -35.9071 -44.8443 -57.3466 -171.131 -279.068 39.7937 20.9882 62.2268 -140.44 GPRESSURE: 92160 -8.85409 -44.7238 -40.1263 -134.407 -258.143 98.1496 -39.7198 99.8175 -82.3097 PRESSAVG: 92160 114.834 -44.6867 76.5761 -117.125 7.29731 14.4673 115.47 25.9574 -120.432 GPRESSAVG: 92160 119.955 -36.9947 65.9549 -123.941 2.72507 20.313 128.918 17.9276 -121.711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92160 CPU: 241.366, 0.00261593/step Wall: 241.366, 0.00261592/step, 0.000174395 hours remaining, 205.714844 MB of memory in use. ENERGY: 92160 467.3182 1437.9951 1809.1820 72.9287 -241048.6866 24240.4825 86.1390 0.0000 24078.3719 -188856.2693 208.4483 -212934.6411 -188783.9458 208.5541 -151.8049 -116.4355 534991.8069 0.5664 0.3230 PRESSURE: 92200 176.913 162.007 -65.4337 34.8659 -14.6602 15.7506 -11.2839 36.3152 -155.931 GPRESSURE: 92200 180.254 179.449 -119.94 60.0048 22.1289 -73.3047 31.9255 56.3592 -90.0105 PRESSAVG: 92200 97.3055 69.744 -18.2925 -64.0876 -54.6642 -81.3709 58.5179 -58.7993 -50.3254 GPRESSAVG: 92200 94.2094 55.6889 -13.6191 -51.057 -56.9046 -89.6019 54.1436 -60.5848 -45.8694 TIMING: 92200 CPU: 241.469, 0.00255658/step Wall: 241.469, 0.00255659/step, 0.000142033 hours remaining, 205.917969 MB of memory in use. ENERGY: 92200 487.5644 1454.0096 1818.7701 73.4347 -241275.9682 24437.7211 90.0926 0.0000 24077.8073 -188836.5685 208.4434 -212914.3758 -188766.1869 208.2780 2.1075 37.4574 534641.4849 -2.5614 -2.8549 PRESSURE: 92240 26.155 -90.9155 97.7421 -182.045 -185.193 -19.7225 82.7498 -9.72805 -141.704 GPRESSURE: 92240 52.202 -103.907 34.1497 -196.979 -156.532 -65.8683 90.5109 30.7338 -88.5807 PRESSAVG: 92240 65.5254 74.551 -1.17935 -46.9195 -37.7224 4.92564 37.0231 17.0217 -25.4319 GPRESSAVG: 92240 70.2342 79.994 -3.55569 -55.1546 -41.393 9.70298 32.1551 24.8106 -25.7616 TIMING: 92240 CPU: 241.571, 0.00255605/step Wall: 241.571, 0.00255604/step, 0.000113602 hours remaining, 205.917969 MB of memory in use. ENERGY: 92240 468.1157 1500.3001 1806.2413 86.5167 -241415.0698 24403.3193 91.0380 0.0000 24226.4118 -188833.1269 209.7299 -213059.5387 -188759.1466 209.0441 -100.2473 -64.3035 534758.5189 0.7904 1.0265 LDB: ============= START OF LOAD BALANCING ============== 245.148 LDB: Largest compute 5788 load 0.018420 is 15.5% of average load 0.118851 LDB: Average compute 0.001355 is 1.1% of average load 0.118851 LDB: TIME 245.152 LOAD: AVG 0.118851 MAX 0.166662 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 205.918 MB LDB: TIME 245.152 LOAD: AVG 0.118851 MAX 0.166662 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: TIME 245.152 LOAD: AVG 0.118851 MAX 0.166662 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 245.154 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.159 PRESSURE: 92280 0.190692 34.9618 116.752 38.3742 -246.792 18.0146 36.9219 -5.96407 -175.939 GPRESSURE: 92280 57.8721 100.857 176.078 36.2416 -223.537 89.539 68.8349 -19.6976 -151.087 PRESSAVG: 92280 85.3246 5.06422 66.5531 -37.3073 -4.84318 25.886 7.34859 11.5321 -90.4706 GPRESSAVG: 92280 80.6628 6.04117 70.5704 -37.1933 2.43215 23.5085 5.67521 6.1781 -93.8103 TIMING: 92280 CPU: 241.684, 0.00284123/step Wall: 241.684, 0.00284123/step, 9.47076e-05 hours remaining, 206.195312 MB of memory in use. ENERGY: 92280 466.1787 1488.5458 1814.1215 80.5268 -241064.7745 24244.5462 91.6312 0.0000 24064.3988 -188814.8256 208.3273 -212879.2243 -188745.7839 209.6640 -140.8465 -105.5841 535269.9530 -3.3297 -3.5718 PRESSURE: 92320 -156.475 65.1007 144.879 46.1007 -171.531 20.283 86.1958 3.27453 15.7321 GPRESSURE: 92320 -118.39 91.7126 124.977 52.8636 -144.212 -49.933 155.486 142.2 49.8882 PRESSAVG: 92320 114.378 139.321 116.053 137.926 -88.723 -38.0994 45.3648 -61.7889 -77.0295 GPRESSAVG: 92320 112.551 136.402 115.305 140.83 -89.6824 -42.9051 50.7516 -49.9608 -73.9706 TIMING: 92320 CPU: 241.786, 0.00254825/step Wall: 241.786, 0.00254826/step, 5.66279e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 92320 469.8155 1452.8863 1809.8231 79.0432 -241254.0904 24344.0209 90.6075 0.0000 24176.1874 -188831.7067 209.2951 -213007.8941 -188757.4575 209.2584 -104.0916 -70.9044 535089.1104 -17.1249 -17.0340 PRESSURE: 92360 125.578 -39.757 48.6975 -29.1249 -236.164 54.4805 13.373 26.8337 -60.3002 GPRESSURE: 92360 160.003 3.22342 87.6785 -34.2959 -188.06 96.8861 43.48 53.2019 -37.4809 PRESSAVG: 92360 244.16 35.3632 78.8251 30.9853 -126.52 27.9601 25.5329 6.83939 -5.6271 GPRESSAVG: 92360 247.744 34.9898 73.0582 33.0194 -125.501 31.2656 28.6533 0.268419 -9.17978 TIMING: 92360 CPU: 241.889, 0.00255922/step Wall: 241.889, 0.00255922/step, 2.84358e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 92360 500.7866 1441.8640 1805.8785 74.9833 -241341.4340 24526.0800 91.0728 0.0000 24073.5186 -188827.2503 208.4063 -212900.7689 -188754.8140 208.9476 -56.9621 -21.8460 534531.1047 37.3376 37.6874 PRESSURE: 92400 146.173 47.3959 188.497 46.5747 175.911 90.594 204.999 57.4282 -81.5095 GPRESSURE: 92400 210.967 55.1757 122.187 77.9573 156.709 143.868 286.758 61.8157 -13.7802 PRESSAVG: 92400 120.906 99.6851 135.721 99.4056 43.0943 -16.46 128.577 -51.8238 -75.6884 GPRESSAVG: 92400 123.08 99.1366 136.651 100.622 40.1607 -13.1827 135.488 -44.0779 -75.2482 TIMING: 92400 CPU: 241.991, 0.00255566/step Wall: 241.991, 0.00255566/step, 0 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92400 501.1562 1461.6026 1837.8169 83.4717 -241382.3379 24591.2521 93.8982 0.0000 24018.7705 -188794.3696 207.9323 -212813.1401 -188726.6330 208.5449 80.1914 117.9653 534711.6791 29.4372 29.3309 TCL: Setting parameter langevintemp to 213 TCL: Setting parameter langevinpistontemp to 213 TCL: Running for 600 steps PRESSURE: 92400 145.102 47.8853 190.424 47.0641 177.982 91.4042 206.926 58.2383 -77.6593 GPRESSURE: 92400 210.88 54.9004 122.755 77.6819 156.476 143.59 287.327 61.5375 -14.214 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 501.1562 1461.6026 1837.8169 83.4717 -241382.3382 24591.2522 93.8982 0.0000 24018.0445 -188795.0959 207.9261 -212813.1403 -188724.2424 207.9261 81.8082 117.7142 534711.6791 81.8082 117.7142 PRESSURE: 92440 -12.8042 16.8648 49.0778 105.355 85.4144 95.026 88.4573 72.534 99.3563 GPRESSURE: 92440 27.244 116.829 -29.3736 106.025 137.914 103.676 116.624 141.424 119.284 PRESSAVG: 92440 75.1377 87.8384 126.916 118.844 59.4845 59.29 165.422 33.7724 -121.737 GPRESSAVG: 92440 73.475 90.0828 129.777 114.205 57.3321 58.5615 161.839 26.8525 -120.071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92440 CPU: 242.099, 0.00255542/step Wall: 242.099, 0.00255542/step, 0.00039751 hours remaining, 206.375000 MB of memory in use. ENERGY: 92440 483.8221 1484.8015 1801.6110 72.2047 -241170.6713 24461.5587 91.2955 0.0000 24041.9736 -188733.4043 208.1332 -212775.3778 -188664.7088 208.4193 57.3222 94.8140 534855.2245 4.2952 3.5786 PRESSURE: 92480 -321.025 -10.8646 90.491 122.939 43.5649 1.99963 64.9661 17.5899 -363.687 GPRESSURE: 92480 -229.887 -44.3147 67.6421 176.135 94.4396 -99.4813 -5.06249 31.0217 -387.523 PRESSAVG: 92480 -89.9327 44.3361 38.5845 166.338 161.514 71.6566 45.0183 66.3966 -103.709 GPRESSAVG: 92480 -96.3328 39.1026 40.4471 172.261 166.385 67.8913 33.9046 74.7091 -102.336 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92480 CPU: 242.201, 0.00254656/step Wall: 242.201, 0.00254656/step, 0.000367836 hours remaining, 206.375000 MB of memory in use. ENERGY: 92480 495.3435 1471.3159 1823.9339 78.9156 -240861.5580 24119.8387 96.7195 0.0000 24086.2030 -188689.2878 208.5161 -212775.4908 -188617.7281 208.6594 -213.7158 -174.3234 535611.8576 -10.7090 -10.7611 PRESSURE: 92520 -21.7253 10.1484 119.338 162.094 -8.90366 12.9366 -22.5503 89.4752 -20.2889 GPRESSURE: 92520 -18.4337 2.21823 16.8696 202.519 77.8134 4.38898 5.34 45.3705 -1.36368 PRESSAVG: 92520 -93.4135 42.866 36.7629 191.062 -32.5327 44.8827 -60.1564 93.0317 7.59413 GPRESSAVG: 92520 -92.158 43.8593 29.3384 191.796 -37.1855 29.5561 -51.8977 92.1212 10.3284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92520 CPU: 242.303, 0.0025471/step Wall: 242.303, 0.0025471/step, 0.000339614 hours remaining, 206.375000 MB of memory in use. ENERGY: 92520 476.7242 1492.1459 1809.4855 78.1485 -241102.6934 24341.5624 95.2302 0.0000 24227.8285 -188581.5682 209.7422 -212809.3967 -188508.4493 209.3781 -16.9726 19.3387 535008.3570 -39.4507 -39.6717 PRESSURE: 92560 -8.73244 21.3212 26.6507 89.7739 -30.4655 -81.3092 -120.325 25.4885 360.837 GPRESSURE: 92560 77.4841 26.6143 -37.6334 91.9679 -24.6686 -103.684 -120.324 67.355 368.884 PRESSAVG: 92560 2.11868 56.0013 5.40374 163.603 -45.5537 -54.8631 -134.505 33.675 104.375 GPRESSAVG: 92560 3.65785 64.1342 7.45685 152.964 -41.413 -41.0886 -130.131 41.0659 99.1597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92560 CPU: 242.405, 0.00255192/step Wall: 242.405, 0.00255192/step, 0.000311901 hours remaining, 206.375000 MB of memory in use. ENERGY: 92560 484.3712 1483.3442 1820.8784 82.1961 -241095.1254 24441.0370 100.5694 0.0000 24197.0469 -188485.6822 209.4757 -212682.7291 -188413.8941 209.8847 107.2130 140.5664 534652.5268 20.3132 20.4682 PRESSURE: 92600 -83.3388 73.9081 59.8753 111.592 205.702 -78.2118 -73.9557 18.2253 -44.8937 GPRESSURE: 92600 -21.3711 45.2619 25.5011 147.618 226.301 -48.8394 -17.2424 -39.4544 -17.4552 PRESSAVG: 92600 -33.7586 -34.4244 177.195 20.94 -20.8488 0.219776 19.1457 107.936 26.9302 GPRESSAVG: 92600 -32.7576 -40.1917 174.782 36.4256 -22.8069 0.785118 17.9882 93.8472 28.7989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92600 CPU: 242.507, 0.00255133/step Wall: 242.507, 0.00255133/step, 0.000283481 hours remaining, 206.375000 MB of memory in use. ENERGY: 92600 481.2091 1434.2517 1833.3465 79.8089 -241026.6420 24481.8557 99.4509 0.0000 24150.6275 -188466.0917 209.0738 -212616.7192 -188393.6869 210.0713 25.8231 62.4915 535285.2749 -9.2257 -8.9219 PRESSURE: 92640 -159.48 43.7208 21.5831 58.5281 -367.657 34.8696 34.9551 103.271 -127.28 GPRESSURE: 92640 -103.896 99.0204 134.562 -22.3217 -329.385 27.146 4.20403 102.861 -112.978 PRESSAVG: 92640 11.8328 -33.1161 128.834 -16.1919 39.6464 28.4732 90.5448 115.05 111.221 GPRESSAVG: 92640 11.8914 -25.3719 145.003 -27.9026 41.1804 30.6534 82.0649 117.628 108.431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92640 CPU: 242.608, 0.00254443/step Wall: 242.608, 0.00254443/step, 0.000254443 hours remaining, 206.375000 MB of memory in use. ENERGY: 92640 492.4899 1505.9631 1822.8426 72.8500 -240803.6960 24268.5582 95.4812 0.0000 24071.5100 -188474.0010 208.3889 -212545.5110 -188406.5610 210.0118 -218.1389 -182.0862 535905.6387 54.2334 53.8342 PRESSURE: 92680 -82.4657 -196.787 121.369 -219.525 32.5663 13.4603 125.997 30.3976 132.382 GPRESSURE: 92680 -64.1052 -129.907 70.681 -199.007 41.9053 48.2996 170.455 -10.9335 198.012 PRESSAVG: 92680 -108.088 -40.6389 28.2442 -31.3934 18.8792 -10.6957 35.1178 32.4269 30.6699 GPRESSAVG: 92680 -108.626 -46.7251 26.9216 -32.4664 12.2083 -11.5147 36.3188 31.1897 37.1811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92680 CPU: 242.71, 0.00254951/step Wall: 242.71, 0.00254951/step, 0.000226623 hours remaining, 206.375000 MB of memory in use. ENERGY: 92680 476.5324 1493.7903 1822.2887 91.0755 -241072.1075 24444.9256 93.7651 0.0000 24150.2698 -188499.4601 209.0707 -212649.7298 -188426.3938 208.8304 27.4942 58.6039 536030.6026 -19.5131 -19.7455 PRESSURE: 92720 64.1176 160.192 113.955 119.538 146.896 71.5069 -12.1625 68.5906 82.5345 GPRESSURE: 92720 135.856 131.492 98.3496 147.666 165.17 142.258 -4.58743 99.8636 105.397 PRESSAVG: 92720 95.1599 31.9238 205.355 4.49289 13.2555 15.9236 139.493 19.4385 -24.4438 GPRESSAVG: 92720 98.642 30.818 200.374 10.2184 15.5532 20.7654 140.891 14.7333 -28.8143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92720 CPU: 242.813, 0.00257078/step Wall: 242.813, 0.00257078/step, 0.000199949 hours remaining, 206.375000 MB of memory in use. ENERGY: 92720 475.2335 1467.8965 1808.6175 81.4495 -241272.7582 24611.3669 93.4316 0.0000 24183.3107 -188551.4518 209.3568 -212734.7626 -188477.3958 209.2712 97.8495 135.4743 534925.7223 27.9905 28.4603 PRESSURE: 92760 -52.5925 -147.97 209.591 -197.442 -16.5912 111.465 112.135 92.8741 19.4891 GPRESSURE: 92760 -27.5444 -165.285 193.863 -240.354 12.4894 61.0033 154.283 107.507 74.9526 PRESSAVG: 92760 -118.015 -31.9509 126.454 -85.1639 -50.4198 40.0574 4.16873 41.3843 109.104 GPRESSAVG: 92760 -123.612 -23.609 122.253 -92.4814 -49.1022 39.673 5.17244 39.867 113.928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92760 CPU: 242.916, 0.00255952/step Wall: 242.916, 0.00255952/step, 0.000170635 hours remaining, 206.375000 MB of memory in use. ENERGY: 92760 485.5186 1506.2385 1825.6458 80.8629 -241075.9964 24327.6937 104.7132 0.0000 24164.8602 -188580.4635 209.1971 -212745.3237 -188506.6665 209.8472 -16.5649 19.9659 535049.0978 -19.7769 -19.5954 PRESSURE: 92800 184.926 0.248259 2.26597 -54.9891 216.957 166.802 1.31911 109.57 -165.184 GPRESSURE: 92800 256.558 19.6965 1.5987 -82.1002 222.995 155.072 81.6322 174.865 -143.206 PRESSAVG: 92800 111.609 28.4453 77.9619 -23.7108 17.7668 59.0431 19.9607 11.9983 -44.4912 GPRESSAVG: 92800 116.079 22.5942 82.6136 -15.8201 18.2883 54.5538 15.5231 24.4877 -48.8889 TIMING: 92800 CPU: 243.018, 0.00254821/step Wall: 243.018, 0.00254821/step, 0.000141567 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92800 476.8574 1479.9097 1832.9356 76.1845 -241114.3512 24531.6048 104.1869 0.0000 24067.9442 -188544.7282 208.3580 -212612.6723 -188472.5918 209.0120 78.8995 112.1160 535100.3670 28.2949 28.4928 PRESSURE: 92840 -319.109 -115.704 47.9948 -172.144 -241.392 159.987 136.043 91.6129 -52.6908 GPRESSURE: 92840 -311.769 -78.9119 37.3579 -102.014 -181.581 87.0648 93.4741 55.5679 -11.8782 PRESSAVG: 92840 -90.0006 10.8621 53.6535 -55.4606 94.15 120.701 117.465 60.1719 31.8346 GPRESSAVG: 92840 -88.2144 9.37606 49.675 -59.4023 96.0953 119.452 122.349 55.2879 28.7783 TIMING: 92840 CPU: 243.12, 0.0025611/step Wall: 243.12, 0.0025611/step, 0.000113827 hours remaining, 206.375000 MB of memory in use. ENERGY: 92840 488.9429 1466.0279 1834.8137 81.1561 -240851.5140 24225.8315 92.2470 0.0000 24175.3755 -188487.1195 209.2881 -212662.4950 -188411.8571 208.6738 -204.3972 -168.4093 535132.4254 11.9947 12.2197 PRESSURE: 92880 3.71957 -47.9149 52.4334 -76.7913 93.6645 29.4416 161.565 -32.4814 -2.64807 GPRESSURE: 92880 2.8857 -119.639 111.805 -87.2344 149.311 93.5795 108.242 -56.4427 41.9733 PRESSAVG: 92880 -56.3998 -0.113792 39.8382 -32.5065 7.67345 98.3734 144.94 33.3625 39.9117 GPRESSAVG: 92880 -61.0375 -4.67838 37.2381 -25.7156 7.59031 102.188 150.186 36.2881 44.6864 TIMING: 92880 CPU: 243.222, 0.00255116/step Wall: 243.222, 0.00255116/step, 8.50386e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 92880 483.7412 1474.9568 1841.8786 94.5603 -240971.0961 24378.2039 87.0698 0.0000 24110.9376 -188499.7477 208.7302 -212610.6854 -188428.7136 208.6920 31.5787 64.7233 534833.3984 -2.9382 -2.9203 PRESSURE: 92920 -55.7874 -98.3096 58.7342 -171.437 -61.2059 -48.5133 122.158 -85.7012 -215.7 GPRESSURE: 92920 -12.3512 -78.5968 -19.6343 -185.335 -51.5612 -99.3602 26.951 -58.6611 -159.877 PRESSAVG: 92920 -64.3215 13.4869 12.9718 -38.5167 88.4568 31.7322 90.6859 -27.0923 -27.3083 GPRESSAVG: 92920 -63.9941 19.6171 24.0395 -46.637 86.3414 30.9789 83.6691 -27.2199 -25.4069 TIMING: 92920 CPU: 243.324, 0.00255263/step Wall: 243.324, 0.00255263/step, 5.67251e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 92920 478.5129 1452.5881 1840.0564 86.9767 -240831.7237 24078.0408 89.7054 0.0000 24315.2786 -188490.5647 210.4992 -212805.8433 -188422.1809 209.8545 -110.8978 -74.5963 535178.5866 -1.0576 -1.0199 PRESSURE: 92960 -135.391 118.967 301.683 111.985 -94.452 -48.702 353.105 6.32192 -42.8424 GPRESSURE: 92960 -90.0259 142.5 309.524 74.5197 -59.4789 1.08515 286.913 -1.56929 -28.0735 PRESSAVG: 92960 -81.0672 2.8695 30.8107 -42.6883 -2.88928 -14.3359 94.1084 4.54516 -17.6169 GPRESSAVG: 92960 -79.7605 5.3727 25.8178 -42.2753 -3.55106 -17.948 96.4645 3.28334 -18.7121 TIMING: 92960 CPU: 243.426, 0.00254597/step Wall: 243.426, 0.00254597/step, 2.82886e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 92960 487.3440 1456.5432 1823.3502 80.6570 -240864.5983 24315.2998 100.1825 0.0000 24163.6540 -188437.5675 209.1866 -212601.2215 -188360.8817 210.1676 -90.8952 -59.1928 534928.5218 -33.8578 -34.0079 PRESSURE: 93000 -207.59 -15.21 132.104 4.92409 150.936 79.6306 143.329 160.084 98.819 GPRESSURE: 93000 -116.837 12.7022 208.65 -24.4052 133.778 3.67228 8.19567 265.178 134.386 PRESSAVG: 93000 -92.9327 2.60132 103.262 21.2035 16.7229 -58.4437 134.636 11.409 119.462 GPRESSAVG: 93000 -92.2231 -2.80817 99.1667 24.1138 17.3625 -59.6146 133.475 15.8051 117.222 TIMING: 93000 CPU: 243.529, 0.00258173/step Wall: 243.529, 0.00258173/step, 0 hours remaining, 206.375000 MB of memory in use. ENERGY: 93000 487.3842 1463.9601 1833.6547 84.9580 -241014.4112 24408.0720 99.2732 0.0000 24228.4038 -188408.7053 209.7472 -212637.1091 -188339.8161 209.6576 14.0549 50.4423 534524.6361 14.4174 14.1205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES TCL: Setting parameter langevintemp to 214 TCL: Setting parameter langevinpistontemp to 214 TCL: Running for 600 steps PRESSURE: 93000 -205.69 -18.5417 132.901 1.5928 154.004 81.9431 144.126 162.396 98.1687 GPRESSURE: 93000 -117.196 12.581 208.499 -24.526 133.879 4.03892 8.04485 265.545 133.901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 93000 487.3842 1463.9601 1833.6547 84.9580 -241014.4122 24408.0720 99.2732 0.0000 24227.6706 -188409.4394 209.7408 -212637.1100 -188338.2247 209.7408 15.4942 50.1950 534524.6361 15.4942 50.1950 PRESSURE: 93040 -288.531 54.9791 196.948 16.0815 2.66093 33.7619 232.411 64.8891 46.2384 GPRESSURE: 93040 -251.24 -4.66028 183.011 34.8035 63.114 24.9716 222.224 75.0063 43.9502 PRESSAVG: 93040 -188.621 16.2111 126.141 9.85897 17.8139 9.74185 150.376 67.9367 68.522 GPRESSAVG: 93040 -190.262 11.9999 128.036 13.2067 24.4829 16.4918 151.449 58.4874 63.7714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93040 CPU: 243.656, 0.00257111/step Wall: 243.656, 0.00257111/step, 0.000399951 hours remaining, 206.375000 MB of memory in use. ENERGY: 93040 465.1972 1454.8928 1823.5675 79.0450 -240620.3261 24179.1688 95.5276 0.0000 24086.2462 -188436.6808 208.5165 -212522.9271 -188360.8987 209.3932 -79.8773 -48.0585 534627.2096 -34.0950 -34.0026 PRESSURE: 93080 -241.259 52.9554 142.863 -47.4338 72.6009 122.808 212.292 76.5543 -80.6141 GPRESSURE: 93080 -217.193 47.1929 104.36 -98.4938 132.357 177.343 229.157 54.1066 -52.9076 PRESSAVG: 93080 -153.902 -44.6262 93.1617 -104.936 5.01467 -73.6515 144.232 -78.373 71.9231 GPRESSAVG: 93080 -150.75 -36.9878 83.1665 -108.412 1.8724 -70.7766 146.754 -84.2607 72.602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93080 CPU: 243.758, 0.00254712/step Wall: 243.758, 0.00254712/step, 0.000367917 hours remaining, 206.375000 MB of memory in use. ENERGY: 93080 483.6326 1435.2717 1837.4468 85.6988 -240715.3214 24103.5856 95.6562 0.0000 24309.9088 -188364.1209 210.4527 -212674.0297 -188288.4309 209.7912 -83.0908 -45.9143 534096.0134 -25.6546 -25.4251 PRESSURE: 93120 64.2921 64.2619 68.1501 -101.286 294.715 14.7273 90.8491 -44.203 -126.438 GPRESSURE: 93120 117.189 72.34 79.6768 -117.242 268.266 -17.5101 73.5088 -38.7573 -52.2685 PRESSAVG: 93120 53.2409 3.41508 165.146 -140.771 67.8207 127.065 214.866 71.2777 18.0823 GPRESSAVG: 93120 49.8655 -0.699553 175.602 -134.094 66.7813 124.221 202.247 83.9436 22.2893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93120 CPU: 243.861, 0.00255591/step Wall: 243.861, 0.00255591/step, 0.000340788 hours remaining, 206.375000 MB of memory in use. ENERGY: 93120 514.4905 1466.6384 1835.9415 85.9120 -240674.2279 24292.2792 99.5066 0.0000 24054.5978 -188324.8622 208.2425 -212379.4600 -188254.5336 210.2022 77.5229 111.0622 533498.5268 46.3813 46.3120 PRESSURE: 93160 43.8176 -88.4758 22.8753 -194.592 97.0563 250.439 61.039 165.645 -15.8852 GPRESSURE: 93160 91.1034 -51.0893 36.1127 -279.334 130.234 257.104 128.073 108.181 9.32698 PRESSAVG: 93160 -4.87718 54.3758 58.7079 -87.966 100.719 147.224 86.5394 71.324 -57.5138 GPRESSAVG: 93160 -8.11786 52.3849 57.8889 -95.7838 104.541 146.552 97.1045 69.9706 -57.3491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93160 CPU: 243.963, 0.00255877/step Wall: 243.963, 0.00255877/step, 0.000312739 hours remaining, 206.375000 MB of memory in use. ENERGY: 93160 455.5956 1466.4391 1826.0379 81.1641 -240737.9175 24226.5800 92.4279 0.0000 24346.8122 -188242.8606 210.7722 -212589.6728 -188170.4380 209.5494 41.6629 76.8881 534164.4216 12.7760 13.0245 PRESSURE: 93200 14.2198 -14.3924 -64.3416 -9.02285 -95.8837 -96.4935 -2.12022 -181.99 130.093 GPRESSURE: 93200 77.6194 -58.224 -49.695 45.3931 -74.2091 -123.735 25.3026 -105.692 154.012 PRESSAVG: 93200 -73.2333 4.95128 6.6739 -44.7795 105.437 89.3473 56.9889 -3.22704 45.0353 GPRESSAVG: 93200 -73.0463 6.99817 13.8322 -39.2891 104.345 87.5129 52.8179 2.65802 45.0949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93200 CPU: 244.065, 0.00254482/step Wall: 244.065, 0.00254482/step, 0.000282758 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93200 494.8587 1445.7127 1810.8172 83.1084 -240662.6066 24272.0410 99.5560 0.0000 24266.6095 -188189.9031 210.0779 -212456.5126 -188115.7265 210.2295 16.1430 52.4741 533941.4696 25.7465 25.4647 PRESSURE: 93240 -387.64 70.6455 56.8876 177.967 32.0488 22.7421 29.382 -7.7911 -77.4407 GPRESSURE: 93240 -309.717 127.941 99.2877 210.858 43.9658 51.9787 43.97 58.0315 -65.9401 PRESSAVG: 93240 -2.59824 59.5881 8.44471 117.69 -37.1621 100.041 39.5131 45.9012 -20.399 GPRESSAVG: 93240 0.407654 63.3701 7.0156 109.886 -39.8371 103.771 39.1824 41.8715 -20.9832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93240 CPU: 244.167, 0.00255499/step Wall: 244.167, 0.00255499/step, 0.000255499 hours remaining, 206.375000 MB of memory in use. ENERGY: 93240 488.9877 1419.8640 1849.9284 81.5147 -240310.7640 23994.2407 101.1139 0.0000 24198.5681 -188176.5466 209.4889 -212375.1147 -188104.3335 211.1649 -144.3442 -110.5637 535025.9761 -20.0531 -20.1375 PRESSURE: 93280 145.264 5.89128 81.4864 93.1148 -117.554 -152.25 -29.138 -170.629 -27.466 GPRESSURE: 93280 179.107 14.4849 138.451 99.1791 -68.2994 -118.962 -4.3338 -204.941 -2.87037 PRESSAVG: 93280 24.7175 99.8827 151.82 205.361 -33.6369 -10.763 68.8069 -32.5574 -28.5514 GPRESSAVG: 93280 24.0453 96.9499 148.708 212.007 -32.1207 -4.43548 72.103 -36.5647 -29.6943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93280 CPU: 244.269, 0.00255031/step Wall: 244.269, 0.00255031/step, 0.000226695 hours remaining, 206.375000 MB of memory in use. ENERGY: 93280 485.5382 1446.5827 1830.5165 86.2579 -240552.4691 24165.9721 102.7349 0.0000 24254.3740 -188180.4929 209.9720 -212434.8668 -188107.7989 210.5609 0.0812 35.9789 534614.6160 -12.4903 -12.5899 PRESSURE: 93320 -61.157 98.4905 111.757 118.215 9.48995 115.852 -23.2147 107.538 110.144 GPRESSURE: 93320 36.555 109.639 85.4994 76.3017 22.6436 69.1816 -26.0367 101.791 100.549 PRESSAVG: 93320 37.7756 43.8785 81.6744 93.9185 -41.2514 -42.8886 -36.169 -61.1031 89.4381 GPRESSAVG: 93320 36.9504 52.9969 81.604 91.9348 -39.6736 -50.1129 -42.6421 -64.6906 88.0939 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93320 CPU: 244.371, 0.00255843/step Wall: 244.371, 0.00255843/step, 0.000198989 hours remaining, 206.375000 MB of memory in use. ENERGY: 93320 459.0518 1455.3059 1815.9186 75.7263 -240746.6236 24291.5728 100.8089 0.0000 24346.9967 -188201.2427 210.7738 -212548.2394 -188128.6984 210.3902 19.4923 53.2490 534145.7750 28.6541 28.4569 PRESSURE: 93360 5.84256 116.702 139.856 66.2517 -132.73 155.482 6.28799 158.706 -276.225 GPRESSURE: 93360 50.8611 127.383 185.629 46.7352 -103.469 39.0566 -63.5476 286.63 -259.146 PRESSAVG: 93360 88.5269 150.989 102.809 135.835 -54.5632 43.6772 -51.3927 51.8477 -98.2011 GPRESSAVG: 93360 87.181 135.559 93.7788 141.523 -55.799 40.3867 -41.4617 64.2503 -96.5424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93360 CPU: 244.474, 0.00255512/step Wall: 244.474, 0.00255512/step, 0.000170342 hours remaining, 206.375000 MB of memory in use. ENERGY: 93360 476.2301 1482.4585 1843.2277 80.1946 -240485.4541 24000.6866 98.8975 0.0000 24371.0422 -188132.7169 210.9820 -212503.7591 -188062.1071 210.8365 -134.3707 -103.9180 534965.2270 -21.4125 -21.7201 PRESSURE: 93400 210.514 -70.6778 160.087 -200.1 -44.6033 -17.9945 172.464 -37.2199 -67.574 GPRESSURE: 93400 220.04 -76.2759 179.341 -124.089 8.78523 68.6488 195.036 -95.4366 -38.1343 PRESSAVG: 93400 148.484 90.6333 101.101 -5.39187 -8.39924 44.8147 31.552 38.7589 -128.329 GPRESSAVG: 93400 144.271 99.7043 102.732 -7.14668 -6.6814 47.7152 29.2836 30.6508 -125.236 TIMING: 93400 CPU: 244.576, 0.00255504/step Wall: 244.576, 0.00255504/step, 0.000141947 hours remaining, 206.375000 MB of memory in use. ENERGY: 93400 490.0127 1455.8804 1840.0559 83.3211 -240402.1153 24118.7138 99.0689 0.0000 24249.9350 -188065.1274 209.9336 -212315.0625 -187990.2942 210.1700 32.7790 63.5636 534405.3350 3.9185 4.1177 PRESSURE: 93440 14.7075 127.151 58.3449 -80.8758 -85.5285 108.881 142.147 60.4483 -153.593 GPRESSURE: 93440 43.3272 86.2766 14.5297 -55.185 -33.5933 92.5073 156.696 104.21 -142.349 PRESSAVG: 93440 47.0233 -67.2346 61.507 -234.208 -10.8531 37.5182 128.833 -1.50762 7.93204 GPRESSAVG: 93440 50.2208 -71.1947 70.4156 -236.287 -11.0345 35.6017 130.859 3.09927 3.88337 TIMING: 93440 CPU: 244.678, 0.00256225/step Wall: 244.678, 0.00256225/step, 0.000113878 hours remaining, 206.375000 MB of memory in use. ENERGY: 93440 480.3156 1486.7569 1810.8700 78.7092 -240213.5917 23977.2151 100.0593 0.0000 24204.1148 -188075.5508 209.5369 -212279.6656 -188004.4225 209.8767 -74.8046 -44.2049 535143.3880 14.7007 14.3566 PRESSURE: 93480 -135.668 -32.379 141.342 -186.99 -127.767 44.5216 119.673 -0.714942 -94.1113 GPRESSURE: 93480 -124.837 -36.7837 103.837 -111.76 -79.5597 -6.08025 141.069 -13.1627 -51.524 PRESSAVG: 93480 11.517 8.66458 124.186 -180.176 11.4202 90.1669 155.549 38.6672 -87.6047 GPRESSAVG: 93480 10.6033 12.8356 112.168 -184.337 9.96426 88.6788 154.31 37.8826 -85.7169 TIMING: 93480 CPU: 244.781, 0.00255851/step Wall: 244.781, 0.00255851/step, 8.52837e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 93480 463.1507 1419.2750 1832.6867 82.3424 -240444.8048 24127.4837 101.1097 0.0000 24391.6869 -188027.0697 211.1607 -212418.7566 -187959.2263 210.1725 -119.1820 -85.3069 535321.2753 -21.5558 -21.7165 PRESSURE: 93520 -170.413 110.391 132.223 44.728 192.383 133.421 -3.86819 94.5126 -5.63998 GPRESSURE: 93520 -129.813 103.445 172.725 29.902 190.625 118.899 19.0827 93.2931 44.2764 PRESSAVG: 93520 -109.269 -13.7841 167.822 -133.01 162.281 91.3259 87.1393 42.4385 -19.0346 GPRESSAVG: 93520 -105.316 -15.2187 181.818 -122.239 161.246 90.2059 79.4715 40.0327 -22.969 TIMING: 93520 CPU: 244.883, 0.00256391/step Wall: 244.883, 0.00256391/step, 5.69759e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 93520 481.2774 1407.6173 1823.3200 83.6626 -240540.4569 24238.7079 98.5023 0.0000 24393.4124 -188013.9571 211.1756 -212407.3695 -187937.3342 210.8666 5.4433 35.0294 534144.2092 11.3259 10.9872 PRESSURE: 93560 -273.897 5.42379 271.63 29.2188 -180.246 115.336 148.286 114.27 -247.307 GPRESSURE: 93560 -295.294 29.2375 199.921 45.1267 -156.019 139.682 190.599 129.411 -142.495 PRESSAVG: 93560 -105.963 100.851 186.768 85.4246 29.5352 78.0484 36.9178 59.7772 37.4512 GPRESSAVG: 93560 -108.714 99.2576 179.544 77.7445 31.4791 75.5706 39.2301 65.5425 39.2856 TIMING: 93560 CPU: 244.985, 0.00255027/step Wall: 244.985, 0.00255027/step, 2.83363e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 93560 473.7445 1495.9485 1821.0681 79.1153 -240233.0422 23960.4347 109.1615 0.0000 24321.5577 -187972.0120 210.5536 -212293.5697 -187903.9092 210.9918 -233.8167 -197.9360 534282.8271 -12.9920 -12.6497 PRESSURE: 93600 -41.2063 -19.481 110.574 53.2703 294.035 193.711 7.93412 193.215 -28.007 GPRESSURE: 93600 23.7345 -52.7893 194.668 94.4508 281.621 164.798 17.906 261.665 20.3028 PRESSAVG: 93600 -233.579 5.81789 193.727 51.9546 53.6611 99.2531 77.6938 105.801 39.3256 GPRESSAVG: 93600 -232.396 12.1694 193.496 45.1481 51.8721 99.2668 78.1199 102.391 39.2155 TIMING: 93600 CPU: 245.087, 0.00253934/step Wall: 245.087, 0.00253934/step, 0 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93600 472.4042 1447.2558 1832.6964 79.2486 -240689.0257 24388.9653 103.5401 0.0000 24322.0539 -188042.8615 210.5579 -212364.9154 -187970.6524 210.4936 74.9405 108.5528 533507.8765 -46.8640 -47.1028 TCL: Setting parameter langevintemp to 215 TCL: Setting parameter langevinpistontemp to 215 TCL: Running for 600 steps PRESSURE: 93600 -43.0915 -18.8479 110.254 53.9033 294.384 196.796 7.61421 196.299 -26.6396 GPRESSURE: 93600 24.0774 -52.6114 194.393 94.6286 281.413 165.014 17.6304 261.881 19.9093 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 472.4042 1447.2558 1832.6964 79.2486 -240689.0255 24388.9652 103.5401 0.0000 24321.3103 -188043.6049 210.5515 -212364.9152 -187971.6733 210.5515 74.8843 108.4667 533507.8765 74.8843 108.4667 PRESSURE: 93640 -179.941 -69.3342 67.1253 1.19038 21.2499 27.3814 92.3724 49.9495 173.119 GPRESSURE: 93640 -127.883 -131.223 108.496 34.0186 25.4222 -10.6817 126.083 80.3583 221.447 PRESSAVG: 93640 -87.9689 -136.812 83.9881 -54.4189 135.139 8.40339 45.9775 7.02845 34.6206 GPRESSAVG: 93640 -85.6797 -143.923 91.6587 -39.3056 131.63 8.8299 48.4337 12.0313 35.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93640 CPU: 245.194, 0.00254849/step Wall: 245.194, 0.00254849/step, 0.000396432 hours remaining, 206.375000 MB of memory in use. ENERGY: 93640 461.2398 1450.5991 1824.1987 82.5404 -240449.9597 24131.3520 100.5242 0.0000 24334.0682 -188065.4373 210.6619 -212399.5055 -187994.1936 210.5698 4.8091 39.6620 533954.9250 27.2635 26.9944 PRESSURE: 93680 46.0697 -126.707 85.5827 -19.2838 77.6901 -16.9138 160.095 -8.10366 98.8866 GPRESSURE: 93680 69.1439 -165.177 52.9902 -61.0346 100.351 -20.9456 222.738 40.0742 167.929 PRESSAVG: 93680 21.9981 -77.5498 46.5625 1.35742 -13.5223 95.3093 105.521 113.777 85.4055 GPRESSAVG: 93680 17.8327 -78.2047 43.5612 1.38445 -18.6918 97.6174 108.399 112.166 93.982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93680 CPU: 245.297, 0.00255618/step Wall: 245.297, 0.00255618/step, 0.000369226 hours remaining, 206.375000 MB of memory in use. ENERGY: 93680 485.3356 1473.8965 1818.0092 80.6157 -240727.2969 24357.5263 96.7350 0.0000 24375.8831 -188039.2955 211.0239 -212415.1786 -187962.9256 210.3799 74.2155 112.4747 534190.8356 31.2937 31.0410 PRESSURE: 93720 -25.7822 82.1695 129.367 158.384 -123.517 9.61294 191.903 19.4354 -84.5653 GPRESSURE: 93720 34.0355 98.2767 144.516 149.913 -84.373 -45.2457 186.491 46.682 -79.9324 PRESSAVG: 93720 -24.9226 -62.4924 46.7808 33.3625 -13.302 56.4442 111.994 65.0779 34.775 GPRESSAVG: 93720 -21.6124 -59.26 46.9214 25.8912 -8.78 51.7682 109.438 64.3935 26.9562 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93720 CPU: 245.398, 0.00254346/step Wall: 245.398, 0.00254346/step, 0.000339128 hours remaining, 206.375000 MB of memory in use. ENERGY: 93720 483.8088 1421.9032 1811.8850 76.7840 -240266.2532 24048.1862 99.9865 0.0000 24258.7434 -188064.9560 210.0098 -212323.6994 -187989.5033 210.2876 -77.9549 -43.4233 534540.5471 -1.1499 -1.1454 PRESSURE: 93760 -175.209 -133.603 23.735 -100.301 -154.351 57.6034 144.24 74.3895 -148.382 GPRESSURE: 93760 -117.027 -133.838 46.3003 -6.30604 -123.307 16.939 103.295 62.5031 -131.746 PRESSAVG: 93760 -13.8344 7.84523 53.4663 61.908 -29.6685 -52.5452 147.952 -41.8231 54.3544 GPRESSAVG: 93760 -14.3974 13.7118 59.7436 55.8518 -25.1708 -49.7715 139.678 -42.2932 50.4435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93760 CPU: 245.5, 0.00255249/step Wall: 245.5, 0.00255249/step, 0.000311971 hours remaining, 206.375000 MB of memory in use. ENERGY: 93760 471.6207 1429.3199 1835.2545 91.1767 -240284.1230 23975.8013 104.4209 0.0000 24326.5083 -188050.0207 210.5965 -212376.5290 -187974.0819 210.1625 -159.3139 -124.0265 534878.3058 3.6172 3.6251 PRESSURE: 93800 220.128 20.9125 90.7222 91.5399 -15.5728 -29.7939 195.992 5.17551 41.9534 GPRESSURE: 93800 292.034 26.6324 189.348 67.3814 10.3323 -2.32807 154.894 15.7247 58.2094 PRESSAVG: 93800 73.5299 -71.6461 12.6075 -31.9969 -90.1364 0.69419 130.77 33.8604 -40.6691 GPRESSAVG: 93800 71.2615 -77.8694 0.484096 -24.2573 -93.0994 0.297371 146.644 40.1908 -33.7008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93800 CPU: 245.603, 0.00255173/step Wall: 245.603, 0.00255173/step, 0.000283526 hours remaining, 206.375000 MB of memory in use. ENERGY: 93800 485.6375 1441.9488 1836.8208 82.0096 -240607.7433 24332.8683 94.9948 0.0000 24335.7092 -187997.7543 210.6761 -212333.4635 -187929.1808 210.3510 82.1697 120.1919 533476.1695 -19.0919 -18.5129 PRESSURE: 93840 -129.664 113.371 71.2798 152.414 -299.334 -20.2936 108.455 -35.6756 -136.859 GPRESSURE: 93840 -91.6028 89.0344 58.004 169.852 -255.81 -40.9668 88.0999 -43.6399 -110.94 PRESSAVG: 93840 -6.05202 -30.2752 65.7328 28.144 -42.3978 9.82792 126.599 24.7914 126.988 GPRESSAVG: 93840 -4.25643 -37.3024 81.4567 27.3506 -43.0723 10.8855 118.234 18.3494 125.835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93840 CPU: 245.705, 0.00255891/step Wall: 245.705, 0.00255891/step, 0.000255891 hours remaining, 206.375000 MB of memory in use. ENERGY: 93840 489.8255 1435.8013 1836.9791 81.7719 -240075.2770 23787.9913 96.8550 0.0000 24409.4893 -187936.5636 211.3148 -212346.0529 -187862.1098 210.6575 -188.6187 -152.7842 534527.1083 26.1794 26.1687 PRESSURE: 93880 82.3679 41.5131 -156.655 56.4485 166.486 68.8759 -177.193 44.5324 239.021 GPRESSURE: 93880 116.712 3.10553 -129.292 45.9769 253.457 49.6817 -74.045 76.6971 233.124 PRESSAVG: 93880 -4.06437 -71.8723 -89.8572 -42.8185 -98.9605 67.2859 -73.5314 46.9126 -5.69538 GPRESSAVG: 93880 -4.61918 -70.2603 -105.918 -43.0788 -96.5356 70.7797 -71.2606 43.5124 -7.99623 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93880 CPU: 245.807, 0.00255666/step Wall: 245.807, 0.00255666/step, 0.000227259 hours remaining, 206.375000 MB of memory in use. ENERGY: 93880 468.7844 1476.6588 1849.5919 87.5666 -240545.2628 24276.7144 96.3241 0.0000 24336.7775 -187952.8452 210.6854 -212289.6228 -187877.5362 210.7609 162.6249 201.0976 533898.8943 -36.2401 -36.3837 PRESSURE: 93920 -166.069 162.053 31.0933 112.352 -75.6189 3.81726 29.6337 -44.2945 162.27 GPRESSURE: 93920 -132.785 155.743 78.0304 71.2956 -31.5368 -66.751 -35.9962 44.5824 201.779 PRESSAVG: 93920 -27.8026 87.7105 133.186 62.3523 -25.3563 37.7445 112.815 -1.92645 87.4033 GPRESSAVG: 93920 -30.3887 86.7988 137.897 59.1341 -20.6483 46.514 109.553 -9.20545 85.5114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93920 CPU: 245.91, 0.00255956/step Wall: 245.91, 0.00255956/step, 0.000199077 hours remaining, 206.375000 MB of memory in use. ENERGY: 93920 465.2335 1501.7918 1812.6228 76.2399 -240279.7273 23995.8010 100.1697 0.0000 24421.4444 -187906.4242 211.4183 -212327.8686 -187834.3167 210.4059 -26.4727 12.4856 534005.7465 11.4148 11.4915 PRESSURE: 93960 -159.502 88.515 64.8649 18.391 72.8945 80.8279 37.1832 63.2214 30.8759 GPRESSURE: 93960 -101.445 38.1171 80.2176 -16.683 113.319 144.161 32.0669 34.12 42.2358 PRESSAVG: 93960 -122.145 43.5225 78.5825 -17.6596 -35.4193 69.6403 79.0847 34.359 72.051 GPRESSAVG: 93960 -117.943 48.6372 83.9171 -22.6087 -40.4241 60.8262 71.1095 41.2229 71.8708 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93960 CPU: 246.012, 0.00255996/step Wall: 246.012, 0.00255996/step, 0.000170664 hours remaining, 206.375000 MB of memory in use. ENERGY: 93960 509.1070 1476.2564 1833.2339 88.7584 -240401.9563 24120.5688 107.4431 0.0000 24372.8837 -187893.7050 210.9979 -212266.5887 -187820.3541 211.1046 -18.5773 18.0368 533985.2393 -28.5043 -28.8321 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES PRESSURE: 94000 80.3326 -47.7529 24.2621 -145.392 -148.524 194.261 -61.0438 206.37 11.0705 GPRESSURE: 94000 128.5 -63.9859 21.6028 -128.748 -139.85 190.092 -55.9716 126.619 55.5846 PRESSAVG: 94000 68.9108 -22.543 94.7874 -121.335 -83.7042 82.9735 37.7077 81.0068 119.493 GPRESSAVG: 94000 71.0966 -21.0894 89.9181 -126.274 -86.7248 85.4713 41.6382 83.2373 120.623 TIMING: 94000 CPU: 246.147, 0.00336906/step Wall: 246.147, 0.00336905/step, 0.00018717 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94000 491.2631 1490.1963 1828.4870 81.0375 -240649.6199 24292.2206 108.9121 0.0000 24447.0896 -187910.4137 211.6403 -212357.5032 -187837.9519 211.4456 -19.0403 14.7448 534215.2614 34.9000 34.9984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94040 -88.4645 -50.7914 -63.6439 -61.9485 -75.9213 -20.638 -193.011 21.514 -3.77935 GPRESSURE: 94040 -72.7701 -41.5769 2.19102 -96.9656 -38.9891 29.2178 -116.381 23.7565 61.062 PRESSAVG: 94040 -176.901 -49.8174 44.8585 -117.733 -79.2395 -16.8266 -70.1984 10.5539 152.663 GPRESSAVG: 94040 -179.082 -49.9391 40.4504 -110.217 -76.0421 -19.207 -58.9058 11.8798 152.548 TIMING: 94040 CPU: 246.256, 0.0027206/step Wall: 246.256, 0.0027206/step, 0.000120916 hours remaining, 206.375000 MB of memory in use. ENERGY: 94040 486.7432 1456.8438 1849.9941 75.0730 -240287.6090 24061.9368 105.9148 0.0000 24322.2335 -187928.8698 210.5594 -212251.1033 -187863.7701 210.9418 -56.0550 -16.8991 534692.6208 -34.4923 -34.1920 PRESSURE: 94080 -33.4026 -168.354 111.697 -81.9625 -295.408 -79.1857 84.4283 -22.0989 -45.7862 GPRESSURE: 94080 8.69725 -77.673 71.1182 -125.01 -249.35 -143.034 20.9925 -10.658 -17.6293 PRESSAVG: 94080 161.287 -145.53 -10.0193 -92.5336 -97.5702 -76.0521 -96.5633 -21.8914 13.0942 GPRESSAVG: 94080 155.326 -148.561 -7.83127 -92.8688 -92.5757 -82.714 -97.3923 -20.9421 13.4802 TIMING: 94080 CPU: 246.357, 0.00254917/step Wall: 246.357, 0.00254917/step, 8.49722e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 94080 474.7720 1468.4176 1820.0858 73.4394 -240181.0959 23938.1572 92.1597 0.0000 24389.2440 -187924.8201 211.1396 -212314.0641 -187850.4020 210.7058 -124.8657 -86.0941 534830.4083 25.6037 25.4102 PRESSURE: 94120 175.653 -23.2119 83.0669 85.6212 -14.5017 -65.6562 168.471 -57.5513 31.7181 GPRESSURE: 94120 214.495 14.8044 110.558 54.557 27.217 -7.67927 96.9117 -55.1213 56.9738 PRESSAVG: 94120 67.9721 -70.0901 63.2991 29.0486 -130.104 -96.9411 90.753 -59.3823 6.9065 GPRESSAVG: 94120 69.1222 -73.8733 59.706 29.7632 -127.703 -95.578 88.2991 -59.3077 2.0685 TIMING: 94120 CPU: 246.459, 0.00254829/step Wall: 246.459, 0.00254829/step, 5.66286e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 94120 496.0107 1493.5057 1815.9481 90.8869 -240290.8741 24273.0408 92.8920 0.0000 24126.3087 -187902.2811 208.8633 -212028.5898 -187830.6366 210.5580 64.2898 99.5619 534455.2606 -18.4085 -18.8374 PRESSURE: 94160 -5.71896 -135.623 -99.2649 38.0388 -341.842 -118.133 -34.6464 -132.407 -302.294 GPRESSURE: 94160 59.1319 -107.722 -202.13 -34.8076 -336.242 -174.433 27.4697 -120.707 -256.997 PRESSAVG: 94160 221.442 -141.866 -42.8006 -2.45275 -51.6431 -54.9163 51.6947 -58.482 -128.823 GPRESSAVG: 94160 223.672 -136.044 -46.2772 -0.0849783 -58.3327 -46.1063 60.9553 -57.5364 -123.178 TIMING: 94160 CPU: 246.562, 0.00255182/step Wall: 246.562, 0.00255182/step, 2.83536e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 94160 505.9702 1450.8363 1834.8297 69.9992 -239847.3950 23706.6581 101.0794 0.0000 24298.1074 -187879.9147 210.3506 -212178.0221 -187808.0843 210.6683 -216.6183 -178.0359 534209.8604 13.6587 14.0537 PRESSURE: 94200 100.016 -188.682 -28.7529 -54.5672 162.046 -55.7113 64.0099 -97.7436 -215.484 GPRESSURE: 94200 167.752 -67.9292 -14.9713 -104.411 223.642 8.69758 100.641 -135.167 -232.165 PRESSAVG: 94200 57.8155 -82.5123 -29.2951 73.844 63.4841 -34.4011 33.4891 -63.7117 -86.1537 GPRESSAVG: 94200 62.6741 -79.5339 -19.6052 72.8109 64.7156 -46.4337 17.3456 -63.1167 -91.5567 TIMING: 94200 CPU: 246.663, 0.00254167/step Wall: 246.663, 0.00254167/step, 0 hours remaining, 206.375000 MB of memory in use. ENERGY: 94200 495.9385 1449.1398 1841.4457 76.2580 -240330.7374 24126.4947 98.1980 0.0000 24444.1021 -187799.1606 211.6145 -212243.2627 -187726.9551 210.7639 15.5261 53.0763 533402.1962 11.7153 11.9444 TCL: Setting parameter langevintemp to 216 TCL: Setting parameter langevinpistontemp to 216 TCL: Running for 600 steps PRESSURE: 94200 100.613 -188.728 -27.903 -54.6127 164.583 -55.3025 64.8595 -97.3345 -211.503 GPRESSURE: 94200 168.369 -68.0325 -15.3589 -104.515 223.335 9.32758 100.253 -134.536 -232.346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 94200 495.9385 1449.1398 1841.4457 76.2580 -240330.7371 24126.4948 98.1980 0.0000 24443.3668 -187799.8956 211.6081 -212243.2624 -187729.2428 211.6081 17.8975 53.1190 533402.1962 17.8975 53.1190 PRESSURE: 94240 133.514 169.072 187.309 293.808 -61.7106 -22.894 282.929 -24.3631 -50.97 GPRESSURE: 94240 189.347 106.725 138.671 309.879 7.28516 13.8375 345.429 -88.7237 -62.8928 PRESSAVG: 94240 132.336 -15.186 6.81998 115.866 -31.5881 -29.1514 100.602 -58.249 -41.3829 GPRESSAVG: 94240 132.109 -28.3425 3.66664 124.251 -33.4432 -25.5874 104.906 -61.8769 -39.3464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94240 CPU: 246.771, 0.00255588/step Wall: 246.771, 0.00255588/step, 0.000397581 hours remaining, 206.375000 MB of memory in use. ENERGY: 94240 455.5629 1418.4876 1856.1688 77.7132 -240018.3475 23907.6693 100.7255 0.0000 24472.6166 -187729.4035 211.8613 -212202.0202 -187660.8602 211.3150 6.9443 44.5797 533343.7905 19.7884 19.7733 PRESSURE: 94280 -7.19208 62.521 -81.9393 210.703 -109.713 -42.8644 45.9191 -65.2567 24.9752 GPRESSURE: 94280 17.2468 48.176 -152.007 205.741 -55.045 15.9442 139.592 -94.8148 47.7427 PRESSAVG: 94280 77.8064 51.9854 132.117 175.487 -90.7364 26.3671 247.659 27.3738 -5.40875 GPRESSAVG: 94280 73.4188 65.9998 133.155 168.239 -87.7592 28.1208 253.793 27.3841 -5.21761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94280 CPU: 246.873, 0.00255167/step Wall: 246.873, 0.00255167/step, 0.000368575 hours remaining, 206.375000 MB of memory in use. ENERGY: 94280 482.4850 1463.4536 1853.1820 73.9674 -240178.5021 23967.0993 94.3813 0.0000 24528.6596 -187715.2740 212.3465 -212243.9336 -187643.8544 211.9844 -30.6433 3.3148 533310.0799 -6.1129 -6.5193 PRESSURE: 94320 -6.38493 -20.2101 -67.4079 92.5193 242.785 162.625 -14.3036 101.157 -72.3114 GPRESSURE: 94320 40.5922 -83.5048 -37.164 152.882 308.956 167.771 -53.3357 53.3194 -65.122 PRESSAVG: 94320 25.5076 56.8343 -22.1654 196.429 10.6105 -59.2186 67.5861 -112.675 -80.0428 GPRESSAVG: 94320 26.8617 48.5525 -27.2623 198.16 10.0139 -52.133 56.0359 -111.856 -79.22 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94320 CPU: 246.975, 0.00254925/step Wall: 246.975, 0.00254925/step, 0.0003399 hours remaining, 206.375000 MB of memory in use. ENERGY: 94320 475.9960 1461.9975 1831.9111 81.3920 -239978.9853 24021.6438 93.4345 0.0000 24371.4647 -187641.1458 210.9856 -212012.6105 -187565.3018 211.2081 54.6962 94.8087 533352.0297 -14.6416 -14.1148 PRESSURE: 94360 -115.311 79.6735 -50.4641 102.063 -115.668 151.45 -60.9102 64.3511 -180.041 GPRESSURE: 94360 -95.4108 39.2842 44.9615 80.7505 -106.786 146.159 -89.2066 91.9755 -98.8679 PRESSAVG: 94360 -143.148 -45.1001 -57.9125 25.0822 196.805 96.4684 -33.401 20.4307 -99.1747 GPRESSAVG: 94360 -138.469 -37.2812 -52.7838 16.3821 193.127 92.9052 -35.5683 24.1071 -99.7708 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94360 CPU: 247.077, 0.00254622/step Wall: 247.077, 0.00254622/step, 0.000311205 hours remaining, 206.375000 MB of memory in use. ENERGY: 94360 508.0494 1451.8301 1834.8138 81.3475 -240065.9671 23934.0248 96.0086 0.0000 24462.1599 -187697.7330 211.7708 -212159.8930 -187623.3882 211.2559 -137.0066 -100.3549 533440.2320 -15.1726 -15.0376 PRESSURE: 94400 -409.782 7.42364 -116.102 -97.3924 -378.788 191.156 -219.507 102.25 -106.697 GPRESSURE: 94400 -409.012 -23.5238 -206.159 -35.7789 -294.794 163.47 -180.102 116.003 -77.4128 PRESSAVG: 94400 -47.5707 -44.2047 -84.9297 -92.5443 -105.926 133.317 -153.854 41.1243 77.8127 GPRESSAVG: 94400 -52.1308 -44.4886 -78.5842 -85.2482 -102.272 132.272 -156.113 36.8572 79.3798 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94400 CPU: 247.179, 0.00254205/step Wall: 247.179, 0.00254205/step, 0.00028245 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94400 497.9731 1439.8677 1827.6162 82.9209 -239457.6443 23572.0340 99.2336 0.0000 24338.6560 -187599.3428 210.7016 -211937.9988 -187522.7580 211.0553 -298.4223 -260.4064 534113.9630 -25.2280 -25.0077 PRESSURE: 94440 -267.831 31.136 147.107 -91.3132 78.6173 2.55704 3.45455 -6.19734 -64.6438 GPRESSURE: 94440 -172.499 8.99369 146.808 -43.6142 60.8522 12.0771 -92.415 18.0111 -25.7553 PRESSAVG: 94440 -67.6765 13.0358 11.4905 -116.566 46.5557 58.5391 -126.201 11.4708 -12.0393 GPRESSAVG: 94440 -61.5997 8.35614 13.9025 -120.029 46.4334 59.3291 -124.243 12.8677 -17.5023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94440 CPU: 247.28, 0.00253528/step Wall: 247.28, 0.00253528/step, 0.000253528 hours remaining, 206.375000 MB of memory in use. ENERGY: 94440 473.8642 1484.8130 1803.6085 71.3070 -239613.0655 23729.0731 93.4096 0.0000 24382.4037 -187574.5864 211.0803 -211956.9901 -187501.7781 210.6439 -84.6190 -45.8008 533271.0655 -11.0534 -10.8895 PRESSURE: 94480 48.649 -64.1219 -89.7655 -129.081 157.547 -69.5554 -115.045 -50.6175 265.868 GPRESSURE: 94480 107.129 -52.2861 -85.4354 -160.184 170.461 -114.187 -92.2725 -28.1921 304.306 PRESSAVG: 94480 -19.5811 53.5187 22.6901 -38.2636 31.5594 -8.34484 -53.074 -0.635868 -4.97367 GPRESSAVG: 94480 -24.7778 53.2136 20.7774 -40.8414 28.7785 -9.92904 -44.61 -9.73036 2.15452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94480 CPU: 247.382, 0.00254898/step Wall: 247.382, 0.00254898/step, 0.000226576 hours remaining, 206.375000 MB of memory in use. ENERGY: 94480 500.6000 1455.7030 1847.2031 84.9840 -240152.2132 24252.1135 90.4022 0.0000 24395.4337 -187525.7736 211.1931 -211921.2073 -187454.7908 211.8898 157.3546 193.9652 532913.8640 2.3349 2.0517 PRESSURE: 94520 -10.6312 151.4 74.015 200.336 57.0641 30.8781 150.742 -20.0376 131.119 GPRESSURE: 94520 32.2141 92.8125 12.5171 162.984 90.5397 -5.38799 99.3602 48.0191 160.184 PRESSAVG: 94520 36.0913 52.1194 -18.5898 54.0127 -48.1182 -38.5386 0.0654201 -51.6556 73.9209 GPRESSAVG: 94520 29.8493 54.0915 -25.7948 58.65 -43.2953 -43.8923 0.365153 -50.5494 75.1897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94520 CPU: 247.485, 0.00255704/step Wall: 247.485, 0.00255704/step, 0.000198881 hours remaining, 206.375000 MB of memory in use. ENERGY: 94520 493.3197 1461.2248 1833.4705 74.2374 -239977.0390 24071.2141 93.0324 0.0000 24396.5683 -187553.9717 211.2030 -211950.5400 -187477.5619 211.2769 59.1841 94.3125 533407.6274 20.6313 20.5812 PRESSURE: 94560 -67.3882 -36.1854 -39.369 64.6603 -0.31003 54.956 130.192 -43.9799 -220.127 GPRESSURE: 94560 -75.9209 33.4119 -83.2984 -7.25828 62.9234 194.978 123.248 -82.3511 -166.087 PRESSAVG: 94560 62.3656 -60.3164 -2.58799 33.1769 14.6582 129.78 125.567 54.6971 -53.5532 GPRESSAVG: 94560 66.7346 -61.9461 1.39143 27.6931 15.1238 135.543 118.241 58.2239 -59.5416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94560 CPU: 247.587, 0.00255783/step Wall: 247.587, 0.00255783/step, 0.000170522 hours remaining, 206.375000 MB of memory in use. ENERGY: 94560 508.8469 1435.2148 1839.6413 87.5848 -239748.3530 23844.2662 102.8266 0.0000 24432.8044 -187497.1680 211.5167 -211929.9724 -187424.6642 210.9509 -95.9416 -59.6949 533930.4211 7.8235 7.4389 PRESSURE: 94600 -44.6479 -102.943 100.949 -61.1603 76.4118 134.324 322.095 45.0088 172.485 GPRESSURE: 94600 17.3542 6.78373 40.1969 -171.627 97.2783 186.413 316.286 49.1017 193.061 PRESSAVG: 94600 -31.0066 -28.1127 -23.6741 32.1768 4.24691 127.262 192.085 28.1232 102.382 GPRESSAVG: 94600 -28.6315 -28.5214 -23.6132 34.3427 -2.49605 131.065 196.148 23.5567 106.672 TIMING: 94600 CPU: 247.689, 0.00254701/step Wall: 247.689, 0.00254701/step, 0.0001415 hours remaining, 206.375000 MB of memory in use. ENERGY: 94600 501.6847 1496.3288 1804.1366 75.6839 -240005.3954 24117.2822 104.9946 0.0000 24447.0526 -187458.2319 211.6400 -211905.2845 -187387.7470 211.6699 68.0829 102.5645 533734.4751 25.2075 25.1816 PRESSURE: 94640 -286.92 17.8755 147.83 40.1343 258.062 124.852 244.567 37.2207 -321.75 GPRESSURE: 94640 -242.577 35.2675 134.923 77.4156 280.459 134.01 162.91 69.7142 -293.951 PRESSAVG: 94640 -136.936 -68.3078 -0.365868 -33.6352 116.608 88.6197 159.383 -2.24273 11.599 GPRESSAVG: 94640 -134.122 -63.6925 -2.09043 -29.9646 116.687 81.6916 164.319 7.13228 8.7972 TIMING: 94640 CPU: 247.791, 0.00255419/step Wall: 247.791, 0.00255419/step, 0.00011352 hours remaining, 206.375000 MB of memory in use. ENERGY: 94640 472.4043 1497.1668 1825.2183 79.5603 -239663.6189 23779.6037 99.5749 0.0000 24503.5923 -187406.4983 212.1295 -211910.0906 -187340.2527 211.6679 -116.8696 -85.3562 534391.1674 -2.9097 -2.8793 PRESSURE: 94680 -11.2691 0.305371 -33.9078 4.89852 42.535 195.37 -49.4946 101.557 274.525 GPRESSURE: 94680 59.9811 16.2953 -7.92168 -83.3856 77.8547 241.35 -84.1598 86.6907 269.122 PRESSAVG: 94680 -57.6604 -33.1052 -10.7084 -24.3811 31.4922 104.849 21.8703 13.9127 -74.1394 GPRESSAVG: 94680 -63.487 -30.6166 -11.8465 -28.4574 31.2 104.291 24.0055 8.70658 -67.3768 TIMING: 94680 CPU: 247.893, 0.00255984/step Wall: 247.893, 0.00255984/step, 8.53281e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 94680 467.9131 1464.2253 1831.8322 85.3670 -239706.3866 24007.2313 94.3377 0.0000 24367.7180 -187387.7620 210.9532 -211755.4799 -187316.7047 212.0920 101.9304 135.6526 533535.5002 -33.4359 -33.2213 PRESSURE: 94720 -152.634 38.7731 114.6 5.55963 -15.7598 114.169 40.8803 32.5235 -34.4666 GPRESSURE: 94720 -106.278 -14.9865 60.7764 29.7367 -12.9341 171.659 17.0937 17.4169 15.309 PRESSAVG: 94720 -10.0907 12.8284 -42.8081 2.19014 100.855 151.628 -78.7021 66.4858 -62.9474 GPRESSAVG: 94720 -7.68986 -8.63951 -41.5808 13.4939 105.238 146.252 -83.4434 68.1368 -69.5294 TIMING: 94720 CPU: 247.995, 0.00254921/step Wall: 247.995, 0.0025492/step, 5.6649e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 94720 496.1336 1496.0908 1798.1217 79.1543 -239393.7134 23597.2720 96.9561 0.0000 24451.4407 -187378.5441 211.6780 -211829.9849 -187308.7873 211.7014 -67.6202 -34.6344 533564.2760 9.2725 9.3396 PRESSURE: 94760 183.019 152.708 -46.2483 56.6935 -99.8168 -59.8058 -181.867 -85.3174 213.285 GPRESSURE: 94760 252.516 129.371 -95.607 49.0441 -113.255 -156.734 -81.7845 -62.9829 252.086 PRESSAVG: 94760 -104.792 41.4076 -33.9521 -27.3052 -69.3743 78.6877 -145.619 25.3352 103.655 GPRESSAVG: 94760 -107.494 57.9499 -42.445 -36.0771 -65.3884 73.7881 -136.863 25.2157 103.207 TIMING: 94760 CPU: 248.098, 0.00256484/step Wall: 248.098, 0.00256484/step, 2.84982e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 94760 459.9893 1449.5463 1827.8882 80.6105 -239535.6401 23792.4031 91.7235 0.0000 24437.4473 -187396.0320 211.5569 -211833.4793 -187320.5113 211.2712 98.8293 130.4486 533439.9986 -23.5039 -23.2251 PRESSURE: 94800 -28.3052 101.292 54.0302 24.0369 -72.6305 143.972 -44.5028 175.184 107.717 GPRESSURE: 94800 -27.6167 139.008 -56.0414 -75.3555 -43.0423 79.215 -24.9173 200.77 170.99 PRESSAVG: 94800 98.1838 147.533 50.2717 58.7715 -74.949 127.374 -76.42 130.682 58.0836 GPRESSAVG: 94800 98.493 144.972 53.1393 55.846 -81.0106 141.82 -83.2015 130.794 63.6057 TIMING: 94800 CPU: 248.199, 0.00253405/step Wall: 248.199, 0.00253405/step, 0 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94800 487.8977 1459.4811 1829.7251 81.2574 -239505.4488 23814.3501 98.7005 0.0000 24384.9866 -187349.0503 211.1027 -211734.0369 -187275.9080 211.4436 2.2604 33.4436 534134.7764 27.1061 27.0294 TCL: Setting parameter langevintemp to 217 TCL: Setting parameter langevinpistontemp to 217 TCL: Running for 600 steps PRESSURE: 94800 -28.0326 99.7365 54.1212 22.4807 -75.6552 142.131 -44.4116 173.344 106.181 GPRESSURE: 94800 -27.5067 138.599 -56.0421 -75.7652 -42.9113 79.5663 -24.9178 201.122 170.923 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: 94800 487.8977 1459.4811 1829.7251 81.2574 -239505.4485 23814.3502 98.7005 0.0000 24384.2481 -187349.7885 211.0963 -211734.0365 -187278.0594 211.0963 0.8311 33.5017 534134.7764 0.8311 33.5017 PRESSURE: 94840 -43.0306 94.7837 118.242 39.991 -111.745 20.1027 94.3388 53.6227 -127.54 GPRESSURE: 94840 -30.6311 80.2736 159.203 49.5887 -59.2052 41.5254 69.5434 115.673 -93.6593 PRESSAVG: 94840 -86.519 77.5883 44.2383 2.52851 -20.9397 39.5266 -20.1795 74.7422 53.4746 GPRESSAVG: 94840 -84.2517 76.559 50.5935 3.38498 -23.0191 41.9051 -25.0192 69.1388 53.3392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94840 CPU: 248.307, 0.00254908/step Wall: 248.307, 0.00254908/step, 0.000396524 hours remaining, 206.375000 MB of memory in use. ENERGY: 94840 502.3434 1478.4680 1828.8973 86.9342 -239491.0838 23695.1496 97.2271 0.0000 24607.9269 -187194.1373 213.0327 -211802.0642 -187125.8487 212.2566 -94.1053 -61.1652 533312.6676 -17.9947 -17.9772 PRESSURE: 94880 -160.987 83.4171 -57.4396 13.0345 -16.9574 118.65 -74.1352 128.215 -51.5878 GPRESSURE: 94880 -177.463 66.0895 -65.177 0.371805 41.5575 76.1681 -53.0326 234.075 14.1426 PRESSAVG: 94880 -44.235 -22.7532 38.5791 -80.6454 25.8437 69.9928 21.0439 89.2114 -3.26945 GPRESSAVG: 94880 -45.155 -16.2047 30.7905 -79.4026 32.665 60.9564 24.0745 98.8329 -8.90859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94880 CPU: 248.409, 0.00255517/step Wall: 248.409, 0.00255517/step, 0.00036908 hours remaining, 206.375000 MB of memory in use. ENERGY: 94880 510.9782 1447.6178 1838.1735 93.6008 -239478.8231 23842.6794 103.2143 0.0000 24482.8494 -187159.7096 211.9499 -211642.5589 -187089.1937 212.8317 -76.5106 -40.5877 533674.3075 -7.2202 -7.1329 PRESSURE: 94920 -91.6698 -156.629 65.4355 -267.098 -352.146 -34.7044 15.7041 -5.50053 5.48711 GPRESSURE: 94920 -68.8747 -123.673 53.9256 -267.244 -306.988 -82.2833 8.10095 76.9853 38.1022 PRESSAVG: 94920 1.21004 -58.8095 7.58943 -142.762 -31.7033 169.241 -31.6683 191.706 45.6081 GPRESSAVG: 94920 1.20824 -65.9176 15.843 -142.448 -35.3548 172.213 -35.0879 190.71 49.6938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94920 CPU: 248.511, 0.00255717/step Wall: 248.511, 0.00255717/step, 0.000340956 hours remaining, 206.375000 MB of memory in use. ENERGY: 94920 506.7263 1451.9412 1792.9767 81.6969 -239418.0270 23768.0277 103.6858 0.0000 24601.4517 -187111.5207 212.9767 -211712.9724 -187038.2945 213.2463 -146.1095 -112.5869 533233.6569 5.0383 5.1824 PRESSURE: 94960 147.132 -21.3214 33.7257 -106.044 40.4398 -76.6039 -36.0868 -1.73001 -178.959 GPRESSURE: 94960 145.907 10.3614 91.5732 -107.871 70.8226 -119.611 -119.889 0.505879 -98.3398 PRESSAVG: 94960 51.162 35.2502 39.4189 -65.619 -89.9324 -5.80478 -27.2605 50.671 14.5451 GPRESSAVG: 94960 52.0988 40.7954 38.3839 -67.5621 -89.4185 -3.6203 -25.0657 47.9202 14.4943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94960 CPU: 248.614, 0.00256392/step Wall: 248.614, 0.00256392/step, 0.000313368 hours remaining, 206.375000 MB of memory in use. ENERGY: 94960 511.3763 1448.4039 1823.1860 67.6380 -239578.3712 23912.9033 104.5700 0.0000 24593.7487 -187116.5450 212.9100 -211710.2937 -187037.5803 212.8682 2.8710 39.4634 533256.8961 -8.0751 -7.6085 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95000 114.955 -94.2713 32.4243 -168.422 -35.8845 127.918 39.2212 180.205 193.871 GPRESSURE: 95000 203.374 -40.1091 61.9516 -165.039 -16.8486 100.722 -6.26359 224.446 176.842 PRESSAVG: 95000 69.478 -141.149 -41.1182 -233.551 -114.25 2.08029 -81.0111 69.1018 -18.6572 GPRESSAVG: 95000 75.0046 -144.629 -49.0565 -235.661 -123.519 -2.58166 -73.9705 72.0264 -15.7106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95000 CPU: 248.735, 0.00303735/step Wall: 248.735, 0.00303735/step, 0.000337483 hours remaining, 206.375000 MB of memory in use. ENERGY: 95000 494.0615 1475.7739 1846.4762 77.8104 -239352.2291 23819.2919 97.3935 0.0000 24523.2558 -187018.1657 212.2997 -211541.4215 -186941.8957 212.1624 90.9805 121.1226 533854.5764 -21.1432 -21.4085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 95040 -62.4987 -75.2147 -87.2984 -130.592 -226.033 110.668 -36.3618 118.955 145.43 GPRESSURE: 95040 11.1597 -28.8693 -103.268 -173.883 -185.731 59.7997 -107.954 84.0947 142.649 PRESSAVG: 95040 103.152 -32.5508 -56.719 -99.3279 -77.4794 108.581 -14.5624 134.623 41.4008 GPRESSAVG: 95040 103.28 -34.917 -55.3866 -101.173 -70.1079 109.387 -22.5694 133.446 34.126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95040 CPU: 248.841, 0.00262957/step Wall: 248.841, 0.00262958/step, 0.000262958 hours remaining, 206.375000 MB of memory in use. ENERGY: 95040 473.2049 1467.5610 1831.3328 79.7667 -239210.3864 23736.9370 94.1372 0.0000 24584.8711 -186942.5757 212.8331 -211527.4468 -186868.1995 212.4801 -47.7005 -10.6405 534194.8758 22.3577 22.4328 PRESSURE: 95080 -58.4982 110.132 32.6531 157.04 -128.837 143.657 83.6248 140.388 -39.9905 GPRESSURE: 95080 6.82765 169.093 94.1984 131.709 -98.2539 104.782 -24.456 139.901 -23.6774 PRESSAVG: 95080 -90.9919 46.596 22.0145 50.3539 -41.845 73.5169 75.4936 76.1842 1.57522 GPRESSAVG: 95080 -93.7888 44.876 31.586 56.887 -40.9122 68.9607 76.2027 72.926 3.97144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95080 CPU: 248.943, 0.00255902/step Wall: 248.943, 0.00255902/step, 0.000227468 hours remaining, 206.375000 MB of memory in use. ENERGY: 95080 486.0406 1483.9241 1808.0697 86.1251 -239238.8880 23724.7230 83.7990 0.0000 24629.3255 -186936.8809 213.2180 -211566.2064 -186869.6759 213.0794 -75.7753 -38.3679 533785.7663 -43.7539 -43.5765 PRESSURE: 95120 -111.193 124.395 84.6281 190.984 -23.853 40.8875 66.2169 -0.936407 -256.723 GPRESSURE: 95120 -140.587 202.158 39.1794 168.454 72.4067 26.7546 68.9803 -27.8928 -209.012 PRESSAVG: 95120 16.7791 103.699 1.48428 162.216 19.2058 100.379 14.5894 79.2461 -31.6038 GPRESSAVG: 95120 13.3849 106.908 1.92138 166.268 21.251 107.695 22.251 79.4916 -30.0805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95120 CPU: 249.045, 0.00255903/step Wall: 249.045, 0.00255903/step, 0.000199036 hours remaining, 206.375000 MB of memory in use. ENERGY: 95120 488.5903 1483.5179 1807.1615 76.0598 -239265.1330 23805.1743 91.7270 0.0000 24616.5496 -186896.3526 213.1074 -211512.9022 -186828.9087 212.9907 -130.5894 -92.3975 534427.6690 1.4604 1.5184 PRESSURE: 95160 -180.333 20.5522 95.679 149.473 58.9871 132.98 72.5523 97.218 175.142 GPRESSURE: 95160 -114.756 78.2473 76.3233 94.5956 47.3273 111.695 117.983 132.24 226.367 PRESSAVG: 95160 -138.085 86.7027 73.6095 190.083 213.716 59.0786 59.8843 6.54562 -11.407 GPRESSAVG: 95160 -135.188 86.634 69.1554 187.104 211.468 55.061 55.9096 8.8818 -12.0264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95160 CPU: 249.147, 0.00255128/step Wall: 249.147, 0.00255127/step, 0.000170085 hours remaining, 206.375000 MB of memory in use. ENERGY: 95160 489.8883 1449.6314 1826.5153 71.7671 -239363.2983 23873.0690 106.5622 0.0000 24695.4367 -186850.4283 213.7903 -211545.8650 -186781.5980 213.1266 17.9319 52.9795 534123.8673 21.4081 21.4180 PRESSURE: 95200 -219.885 54.0923 -4.23908 126.662 103.759 198.208 -16.4112 165.862 38.8228 GPRESSURE: 95200 -173.307 -1.92532 -47.6362 112.066 129.156 150.942 -49.9785 113.566 80.9673 PRESSAVG: 95200 -135.414 74.1137 134.071 177.252 27.2774 167.047 115.622 147.248 153.735 GPRESSAVG: 95200 -134.055 73.7764 137.71 176.301 23.4186 170.968 113.053 147.89 155.347 TIMING: 95200 CPU: 249.25, 0.00255601/step Wall: 249.25, 0.00255601/step, 0.000142001 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95200 516.1976 1514.7626 1841.2433 76.8319 -239269.5137 23850.9940 105.5984 0.0000 24529.4125 -186834.4734 212.3530 -211363.8859 -186759.5922 213.4188 -25.7680 12.2721 533971.8038 15.1996 14.9036 PRESSURE: 95240 70.4399 -18.6514 33.5332 21.1075 216.988 61.9761 10.2124 -38.1977 3.89055 GPRESSURE: 95240 76.1718 -55.1383 79.7191 8.05669 252.758 120.896 26.6628 -80.0501 58.6117 PRESSAVG: 95240 -136.191 85.8267 8.38347 139.973 111.134 100.752 -7.02855 27.4695 -70.5651 GPRESSAVG: 95240 -136.562 80.7935 7.83364 141.631 109.792 97.0929 -9.48433 24.0536 -68.2501 TIMING: 95240 CPU: 249.351, 0.00254272/step Wall: 249.351, 0.00254272/step, 0.00011301 hours remaining, 206.375000 MB of memory in use. ENERGY: 95240 489.4159 1509.1493 1823.2140 79.9305 -239190.2572 23759.6285 103.2403 0.0000 24575.0588 -186850.6201 212.7482 -211425.6789 -186779.2327 212.7828 97.1062 129.1805 533538.5343 -31.8740 -31.6734 PRESSURE: 95280 14.343 -13.1544 43.2991 26.2939 299.087 231.16 15.0602 159.401 83.5926 GPRESSURE: 95280 64.5299 -15.5273 -0.846766 8.46614 311.42 226.594 -17.0683 129.005 127.652 PRESSAVG: 95280 -39.4502 7.08755 122.328 50.1637 237.824 194.538 94.444 107.899 -116.382 GPRESSAVG: 95280 -41.5906 10.495 119.617 51.6724 238.684 204.929 100.128 111.023 -115.676 TIMING: 95280 CPU: 249.454, 0.00255685/step Wall: 249.454, 0.00255685/step, 8.52282e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 95280 488.0832 1460.9464 1831.2837 85.8375 -239430.4362 23995.5386 98.0418 0.0000 24691.8904 -186778.8145 213.7596 -211470.7049 -186702.4501 213.3357 132.3410 167.8675 532530.0222 27.3308 27.1390 PRESSURE: 95320 -102.386 120.595 5.66312 132.613 126.158 -29.6159 -66.5904 -71.873 -115.366 GPRESSURE: 95320 -72.38 180.941 -26.7553 87.1246 189.042 82.4662 -20.9901 -78.6437 -99.5459 PRESSAVG: 95320 36.412 120.78 17.5593 152.143 71.2692 169.672 -29.8163 112.715 -81.4894 GPRESSAVG: 95320 35.4589 120.494 18.8016 149.038 76.2877 169.235 -29.3231 113.846 -86.6689 TIMING: 95320 CPU: 249.555, 0.00254217/step Wall: 249.555, 0.00254217/step, 5.64928e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 95320 483.3948 1534.1556 1823.2089 82.2298 -239072.1963 23654.3975 91.0308 0.0000 24688.4912 -186715.2877 213.7302 -211403.7790 -186647.5201 213.6262 -30.5313 5.7054 533261.2511 8.7306 8.3592 PRESSURE: 95360 37.7959 -39.471 111.882 -64.0874 12.964 -45.5575 54.806 -29.5128 40.3827 GPRESSURE: 95360 65.7766 22.0198 104.96 -116.626 18.3737 -1.08188 65.2398 -95.9136 109.763 PRESSAVG: 95360 -53.3151 -28.7159 80.2929 -34.0777 155.757 -29.0255 2.35918 -38.5519 -4.42818 GPRESSAVG: 95360 -50.9066 -20.6456 80.6272 -31.2813 154.994 -34.4509 -7.55222 -42.5557 -6.77403 TIMING: 95360 CPU: 249.657, 0.00254908/step Wall: 249.657, 0.00254908/step, 2.83231e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 95360 494.1574 1511.2952 1815.9120 78.5935 -239287.5664 23867.8618 96.5598 0.0000 24777.0327 -186646.1539 214.4967 -211423.1867 -186569.9845 213.4700 30.3809 64.6377 533133.0619 32.6711 32.4377 PRESSURE: 95400 -400.742 -1.84743 -96.6714 -26.9774 -78.2705 108.308 -103.088 138.642 107.792 GPRESSURE: 95400 -388.282 75.2372 -50.732 -51.7444 -18.7063 118.767 -159.209 91.4931 140.849 PRESSAVG: 95400 -104.836 72.4559 -65.7195 30.3241 -36.8069 39.4931 -96.0541 61.8644 91.4877 GPRESSAVG: 95400 -107.804 71.8809 -63.4015 22.8339 -32.1919 47.1862 -95.3097 62.6783 90.7845 TIMING: 95400 CPU: 249.759, 0.00254578/step Wall: 249.759, 0.00254579/step, 0 hours remaining, 206.375000 MB of memory in use. ENERGY: 95400 498.9597 1465.6372 1835.8419 80.6581 -238901.6303 23614.3757 97.0140 0.0000 24737.1317 -186572.0121 214.1512 -211309.1437 -186502.5843 213.7141 -123.7401 -88.7132 533713.3354 -16.7186 -16.4039 TCL: Setting parameter langevintemp to 218 TCL: Setting parameter langevinpistontemp to 218 TCL: Running for 600 steps PRESSURE: 95400 -402.148 -0.745121 -98.9573 -25.875 -78.8586 108.479 -105.373 138.813 108.187 GPRESSURE: 95400 -389.121 74.9067 -51.2256 -52.0749 -18.7482 119.217 -159.702 91.9432 140.768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 95400 498.9597 1465.6372 1835.8419 80.6581 -238901.6285 23614.3758 97.0140 0.0000 24736.3814 -186572.7605 214.1448 -211309.1419 -186500.0483 214.1448 -124.2730 -89.0335 533713.3354 -124.2730 -89.0335 PRESSURE: 95440 105.573 24.5548 23.3049 -2.7154 -20.4631 120.223 -12.2897 154.454 -76.2997 GPRESSURE: 95440 119.144 24.1769 3.24086 40.7262 -28.9806 62.2903 -38.6312 174.554 24.6772 PRESSAVG: 95440 53.224 8.12639 40.6581 -11.4007 31.2173 83.6948 19.6859 127.649 -41.9489 GPRESSAVG: 95440 55.4348 -1.75234 39.4884 -9.65696 27.5569 78.5506 14.3348 128.34 -40.3861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95440 CPU: 249.867, 0.00255156/step Wall: 249.867, 0.00255156/step, 0.00039691 hours remaining, 206.375000 MB of memory in use. ENERGY: 95440 518.6011 1455.5081 1840.8266 90.4893 -239068.2808 23636.1096 99.9803 0.0000 24880.0440 -186546.7218 215.3885 -211426.7658 -186471.5450 214.1633 2.9368 38.2803 533482.3116 14.1642 14.2019 PRESSURE: 95480 149.095 85.6713 65.871 95.5518 -134.013 4.26029 59.8896 1.21562 112.976 GPRESSURE: 95480 149.097 113.123 108.196 52.2179 -71.6564 39.7706 106.006 17.3644 151.024 PRESSAVG: 95480 -46.8715 113.954 57.2479 94.1356 -74.6914 101.361 31.4146 107.271 121.147 GPRESSAVG: 95480 -51.0829 122.798 56.1899 90.0181 -74.5875 101.549 43.024 101.647 125.487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95480 CPU: 249.969, 0.00255304/step Wall: 249.969, 0.00255304/step, 0.000368772 hours remaining, 206.375000 MB of memory in use. ENERGY: 95480 476.8429 1508.4364 1818.7995 82.7769 -239052.2074 23705.6034 95.5065 0.0000 24765.6321 -186598.6095 214.3980 -211364.2416 -186527.6658 214.8935 42.6861 76.1548 533448.7378 -0.1388 -0.0612 PRESSURE: 95520 115.749 198.134 60.5876 270.351 221.319 55.4622 10.1021 89.4549 128.599 GPRESSURE: 95520 125.052 207.641 90.1718 195.377 240.869 12.4558 -46.0127 65.8485 202.51 PRESSAVG: 95520 67.8937 23.2172 -4.45486 67.2118 73.3383 -19.4522 -27.4672 -9.4725 -61.9782 GPRESSAVG: 95520 70.7954 13.482 -6.94512 75.6541 70.0918 -31.3698 -39.2946 -0.286639 -61.9004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95520 CPU: 250.072, 0.00256999/step Wall: 250.072, 0.00256999/step, 0.000342666 hours remaining, 206.375000 MB of memory in use. ENERGY: 95520 491.9646 1482.8968 1817.4849 86.6016 -239272.8962 24003.5664 97.7115 0.0000 24782.1173 -186510.5532 214.5407 -211292.6705 -186438.5382 214.2249 155.2223 189.4768 533385.0536 26.4180 26.3289 PRESSURE: 95560 -57.3536 64.7834 -95.584 194.27 -24.5939 -60.4457 -69.4914 36.9485 69.7534 GPRESSURE: 95560 -31.6848 108.383 -132.835 214.853 26.5336 -83.8747 -30.9905 62.5372 91.0704 PRESSAVG: 95560 -158.52 91.6662 9.90964 196.837 54.4605 -81.9599 -27.3154 -15.3759 74.2086 GPRESSAVG: 95560 -159.837 99.089 11.6233 194.507 54.0427 -80.8799 -21.8798 -21.2826 75.9648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95560 CPU: 250.174, 0.00254004/step Wall: 250.174, 0.00254004/step, 0.000310449 hours remaining, 206.375000 MB of memory in use. ENERGY: 95560 466.5027 1490.5354 1820.4941 88.6584 -238848.5936 23662.1918 93.2996 0.0000 24732.8112 -186494.1006 214.1138 -211226.9117 -186416.7346 214.0449 -4.0647 28.6397 534474.3119 -9.9504 -9.9430 PRESSURE: 95600 -42.1041 -117.899 39.0444 -17.4946 267.766 69.846 135.348 171.973 -153.517 GPRESSURE: 95600 27.8709 -40.6939 -18.0504 -16.0678 231.631 44.149 108.065 149.995 -86.5904 PRESSAVG: 95600 -15.8926 -5.52689 -118.32 123.008 64.6819 62.8609 -37.4014 168.446 -23.0281 GPRESSAVG: 95600 -15.5032 -7.31312 -118.196 127.353 62.9713 73.0514 -33.2676 168.987 -21.2294 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95600 CPU: 250.275, 0.00254272/step Wall: 250.275, 0.00254272/step, 0.000282524 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95600 468.5295 1474.1255 1820.8121 81.1099 -239150.6291 23793.1966 87.9825 0.0000 24935.5586 -186489.3144 215.8690 -211424.8730 -186417.7683 214.6038 24.0483 57.6372 534342.0954 8.5871 8.7462 PRESSURE: 95640 -127.228 -97.4531 -159.08 -114.951 -61.3924 84.2335 -100.149 149.44 -43.596 GPRESSURE: 95640 -87.9907 -184.291 -185.323 -133.086 7.94488 53.5793 -53.1037 190.922 -53.773 PRESSAVG: 95640 -170.88 -40.1313 15.3797 -0.315476 32.7841 62.2112 89.2054 145.716 28.1391 GPRESSAVG: 95640 -171.728 -47.6111 11.596 -0.672563 32.8073 61.7321 95.9975 141.298 28.3209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95640 CPU: 250.377, 0.00254455/step Wall: 250.377, 0.00254455/step, 0.000254455 hours remaining, 206.375000 MB of memory in use. ENERGY: 95640 496.3635 1472.0783 1831.2432 82.8365 -238987.2289 23613.3202 91.1745 0.0000 24940.4404 -186459.7723 215.9113 -211400.2127 -186382.3048 215.2385 -77.4053 -44.6063 534206.7850 -36.6522 -36.8668 PRESSURE: 95680 -15.353 -2.87632 74.5422 -60.3881 228.738 142.483 55.1079 195.048 40.8676 GPRESSURE: 95680 11.4422 12.5631 121.559 -53.5025 280.312 113.291 -20.8597 230.455 61.4352 PRESSAVG: 95680 -23.3735 19.2712 -60.692 -18.261 113.241 -4.76564 -37.5709 51.0377 -26.4533 GPRESSAVG: 95680 -18.0004 17.5261 -58.3856 -17.8626 114.453 -6.59492 -43.3669 51.4427 -33.5977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95680 CPU: 250.479, 0.00254264/step Wall: 250.479, 0.00254264/step, 0.000226012 hours remaining, 206.375000 MB of memory in use. ENERGY: 95680 492.8655 1485.7667 1846.7850 75.9248 -238946.2462 23780.2967 100.4329 0.0000 24725.3343 -186438.8403 214.0491 -211164.1746 -186367.6786 214.5471 84.7508 117.7298 533642.4989 21.1380 20.9516 PRESSURE: 95720 123.749 130.042 -15.4163 110.17 -114.674 -62.1284 -49.6748 -53.2809 -225.891 GPRESSURE: 95720 174.329 140.584 21.4893 80.5062 -68.5546 -30.131 -65.677 -99.4155 -217.471 PRESSAVG: 95720 9.79484 77.1296 -26.6545 31.6713 -33.277 12.3452 -54.9882 44.6278 -42.0394 GPRESSAVG: 95720 9.81117 85.9824 -24.4563 24.3489 -32.1332 16.1927 -53.0979 43.5675 -42.8059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95720 CPU: 250.58, 0.00254359/step Wall: 250.58, 0.00254359/step, 0.000197835 hours remaining, 206.375000 MB of memory in use. ENERGY: 95720 481.7083 1495.1235 1817.8195 84.8879 -238680.8331 23534.9962 102.9565 0.0000 24778.5468 -186384.7943 214.5098 -211163.3412 -186309.6527 214.5895 -72.2720 -37.2323 534149.7196 -21.8405 -21.7093 PRESSURE: 95760 44.9591 -40.9442 51.6359 -45.9659 104.35 159.183 26.8994 90.9464 141.228 GPRESSURE: 95760 74.1169 -15.934 33.8125 -89.8786 138.211 160.364 18.7741 107.447 186.231 PRESSAVG: 95760 73.6719 -16.6146 -57.9922 -20.1668 98.6549 73.6495 -90.0903 42.5236 -34.7797 GPRESSAVG: 95760 74.7191 -19.4834 -60.5393 -17.3282 94.6389 69.6635 -93.9616 50.5191 -32.2183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95760 CPU: 250.682, 0.00254293/step Wall: 250.682, 0.00254293/step, 0.000169528 hours remaining, 206.375000 MB of memory in use. ENERGY: 95760 461.7815 1473.4485 1821.4281 83.8047 -238880.5738 23670.7944 94.7412 0.0000 24847.5524 -186427.0230 215.1072 -211274.5754 -186353.3475 214.1997 96.8455 132.8530 533828.3678 45.8491 45.7132 PRESSURE: 95800 -143.6 114.711 -107.215 140.154 -230.209 6.04427 -78.8184 -82.1839 -464.167 GPRESSURE: 95800 -124.394 117.033 -91.1681 172.289 -190.814 -16.7985 -74.6246 -29.1389 -425.123 PRESSAVG: 95800 78.9911 60.9246 -46.0988 72.047 -59.007 70.0424 -59.7626 -13.0868 -79.9447 GPRESSAVG: 95800 76.8938 57.8058 -40.4363 73.1092 -56.3366 71.0949 -57.9537 -18.6969 -80.7016 TIMING: 95800 CPU: 250.784, 0.00254545/step Wall: 250.784, 0.00254545/step, 0.000141414 hours remaining, 206.375000 MB of memory in use. ENERGY: 95800 495.0810 1475.9004 1830.9682 81.4494 -238497.6100 23320.5830 97.0584 0.0000 24796.1832 -186400.3862 214.6625 -211196.5695 -186325.9614 214.5684 -279.3257 -246.7771 534507.8485 -19.9868 -20.0481 PRESSURE: 95840 -48.8198 131.959 -50.6678 146.145 177.877 92.221 91.9838 17.8174 -39.1056 GPRESSURE: 95840 -0.923813 97.0529 -84.0972 181.408 215.457 157.99 23.2534 -8.95585 -23.6228 PRESSAVG: 95840 65.3397 54.4804 -58.7615 85.0101 32.1316 152.77 36.0361 69.3557 -101.555 GPRESSAVG: 95840 66.6626 59.2775 -61.6084 85.9832 33.6386 147.784 32.6948 71.7428 -106.618 TIMING: 95840 CPU: 250.886, 0.00254235/step Wall: 250.886, 0.00254235/step, 0.000112993 hours remaining, 206.375000 MB of memory in use. ENERGY: 95840 496.2384 1489.8665 1824.9349 77.8387 -238784.1245 23779.3899 100.5113 0.0000 24665.5853 -186349.7595 213.5319 -211015.3449 -186278.0429 214.5882 29.9839 63.6368 533318.2119 -1.3613 -2.1055 PRESSURE: 95880 -164.502 -8.95695 -8.79773 -53.5713 99.9318 -39.8833 82.4576 -73.3804 111.722 GPRESSURE: 95880 -140.422 -1.01031 38.7439 -35.8866 133.65 11.87 56.6396 -79.7319 162.215 PRESSAVG: 95880 -128.322 40.36 -19.7554 26.291 122.779 34.7833 99.9286 -21.4223 -0.487806 GPRESSAVG: 95880 -132.284 40.0431 -16.9014 21.3351 124.193 44.1977 98.9384 -29.5284 0.975497 TIMING: 95880 CPU: 250.987, 0.00254229/step Wall: 250.987, 0.00254229/step, 8.47429e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 95880 457.1044 1458.5365 1820.7531 77.8277 -238644.5435 23528.0114 97.4161 0.0000 24855.3566 -186349.5377 215.1747 -211204.8943 -186273.5638 214.4974 15.7175 51.8142 533272.1421 -2.0105 -2.3718 PRESSURE: 95920 -138.607 198.062 43.869 133.041 -244.212 279.765 108.476 285.891 -76.675 GPRESSURE: 95920 -93.1434 148.203 4.26559 191.747 -216.129 295.42 141.078 275.653 -35.2484 PRESSAVG: 95920 -90.145 126.107 -19.8271 51.4768 48.445 13.0491 45.2416 10.5697 70.9084 GPRESSAVG: 95920 -92.1589 113.966 -25.2633 57.0487 46.663 -0.860372 45.1 18.6092 75.5203 TIMING: 95920 CPU: 251.089, 0.00254458/step Wall: 251.089, 0.00254458/step, 5.65462e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 95920 491.8689 1492.5262 1803.7709 74.7497 -238657.7239 23501.5868 95.0825 0.0000 24829.7609 -186368.3781 214.9531 -211198.1390 -186295.6244 214.4287 -153.1646 -114.8401 534078.3400 9.7361 10.0081 PRESSURE: 95960 -56.5634 -4.13887 -13.8342 -27.0251 33.9674 -21.57 -5.83895 -20.8379 -37.8785 GPRESSURE: 95960 -15.5128 47.9211 -1.5225 -70.2344 24.0603 64.9127 12.0386 -95.9524 40.1138 PRESSAVG: 95960 -11.7126 122.659 57.6039 95.9732 -70.6974 152.815 96.9307 156.336 25.0488 GPRESSAVG: 95960 -9.17833 140.376 67.0828 88.9018 -68.607 161.41 98.8494 158.389 20.6472 TIMING: 95960 CPU: 251.191, 0.0025354/step Wall: 251.191, 0.0025354/step, 2.81712e-05 hours remaining, 206.375000 MB of memory in use. ENERGY: 95960 510.4170 1482.2139 1835.5239 70.7071 -239022.9158 23704.6150 92.0752 0.0000 24900.1327 -186427.2311 215.5624 -211327.3638 -186352.8420 214.5185 -20.1582 16.2204 533873.4848 -19.1204 -19.0461 PRESSURE: 96000 -190.309 134.394 47.4694 102.823 -265.186 160.406 -17.0091 183.21 -57.7671 GPRESSURE: 96000 -152.528 133.324 32.3746 62.7741 -233.299 191.799 -70.0327 134.656 -25.3759 PRESSAVG: 96000 36.4095 59.7198 51.7537 24.2592 -55.5727 28.2549 20.8897 31.1281 18.3459 GPRESSAVG: 96000 35.5671 53.7213 49.3669 22.525 -56.7806 28.1165 22.7618 25.6123 20.8142 TIMING: 96000 CPU: 251.294, 0.00258896/step Wall: 251.294, 0.00258896/step, 0 hours remaining, 206.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 484.1138 1492.0980 1834.5220 82.8668 -238350.9246 23354.7734 90.2366 0.0000 24635.2058 -186377.1081 213.2689 -211012.3139 -186302.9227 214.5048 -171.0875 -137.0677 534712.9134 -0.2724 -0.1331 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 -187.911 132.221 42.5124 100.651 -269.577 161.275 -21.9659 184.078 -54.8624 GPRESSURE: 96000 -152.303 133.299 32.3296 62.7495 -234.139 192.028 -70.0775 134.884 -24.5204 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 484.1138 1492.0980 1834.5220 82.8668 -238350.9254 23354.7735 90.2366 0.0000 24634.4552 -186377.8595 213.2624 -211012.3146 -186305.2694 213.2624 -170.7834 -136.9875 534712.9134 -170.7834 -136.9875 PRESSURE: 96040 -304.365 -82.8794 -97.3914 -106.367 177.065 -152.778 -172.333 -115.353 -16.4327 GPRESSURE: 96040 -237.6 -179.358 -104.061 -105.829 134.146 -84.1765 -151.023 -200.602 73.6536 PRESSAVG: 96040 -120.41 23.1259 -12.3139 -11.9105 39.3273 21.8656 -94.3032 59.2832 45.005 GPRESSAVG: 96040 -119.889 18.2999 -15.0218 -7.26513 37.8302 20.9954 -98.1793 64.7844 45.7104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96040 CPU: 251.472, 0.0025598/step Wall: 251.472, 0.0025598/step, 0.000398191 hours remaining, 206.375000 MB of memory in use. ENERGY: 96040 495.4582 1504.3231 1827.2823 78.0196 -238662.9668 23613.1080 101.7232 0.0000 24715.4277 -186327.6247 213.9634 -211043.0524 -186251.0142 213.4210 -47.9110 -9.9336 534644.2473 -12.0259 -12.1162 PRESSURE: 96080 43.0507 125.293 8.21799 139.461 -122.419 87.9987 -141.091 130.229 84.1602 GPRESSURE: 96080 48.0032 95.2522 -1.32817 143.43 -42.8159 39.8553 -112.461 158.42 111.844 PRESSAVG: 96080 -49.0012 60.4272 -2.49014 46.4381 11.0567 23.1297 -113.633 69.5222 67.0263 GPRESSAVG: 96080 -49.3858 66.7818 -5.96722 44.4328 14.191 18.5683 -101.501 68.1963 62.6958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96080 CPU: 251.574, 0.00254486/step Wall: 251.574, 0.00254486/step, 0.000367591 hours remaining, 206.375000 MB of memory in use. ENERGY: 96080 487.5373 1471.7701 1829.2067 77.3342 -238544.7930 23560.3458 104.4310 0.0000 24667.3063 -186346.8617 213.5468 -211014.1680 -186277.1823 213.7892 1.5973 39.0104 534293.6921 9.6939 9.1670 PRESSURE: 96120 -101.663 -85.5052 138.726 -46.0645 16.3967 5.80033 9.27913 -5.62127 232.403 GPRESSURE: 96120 -50.3357 -101.996 59.6856 -46.7396 53.6622 -39.9169 19.8023 76.5049 260.303 PRESSAVG: 96120 -82.9577 -47.762 19.0976 -15.4195 10.4315 48.5171 -116.801 65.3023 79.3083 GPRESSAVG: 96120 -81.1711 -42.1041 15.9179 -13.4812 8.00681 54.9328 -120.157 61.2693 80.6468 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96120 CPU: 251.676, 0.00255101/step Wall: 251.676, 0.00255101/step, 0.000340135 hours remaining, 206.375000 MB of memory in use. ENERGY: 96120 489.8779 1477.1723 1816.5909 82.0550 -238569.7355 23500.0755 90.4920 0.0000 24822.1699 -186291.3019 214.8874 -211113.4718 -186219.6144 214.0823 49.0457 87.8765 533579.2631 2.2607 2.4942 LDB: ============= START OF LOAD BALANCING ============== 255.284 LDB: ============== END OF LOAD BALANCING =============== 255.285 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 255.286 PRESSURE: 96160 39.1361 -76.2627 -15.4188 -21.0617 1.57403 -88.5573 -78.424 -92.8491 89.0317 GPRESSURE: 96160 51.3855 -174.949 -35.3549 25.2775 53.3916 -86.877 -13.7073 -30.8299 139.663 PRESSAVG: 96160 116.916 -112.543 17.7377 -59.7498 -43.1389 -8.83696 -76.0735 -28.8982 55.7924 GPRESSAVG: 96160 113.738 -126.051 28.8762 -53.3106 -37.9136 -11.9279 -80.755 -24.7993 52.2122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96160 CPU: 251.779, 0.00258774/step Wall: 251.779, 0.00258774/step, 0.00031628 hours remaining, 205.847656 MB of memory in use. ENERGY: 96160 478.6554 1484.1359 1825.0368 84.4723 -238644.5059 23651.0753 88.2846 0.0000 24789.9500 -186242.8956 214.6085 -211032.8456 -186171.5438 214.8159 43.2473 81.4802 533143.6430 43.1898 42.6789 PRESSURE: 96200 -122.979 -82.5408 -132.123 -43.9579 -213.614 90.2297 -123.118 93.6636 27.7463 GPRESSURE: 96200 -94.737 -142.99 -148.072 65.6204 -171.727 148.325 -131.621 127.865 57.0055 PRESSAVG: 96200 -149.517 -86.4487 -56.7216 -35.9654 1.36246 20.8731 -87.3802 25.905 83.9804 GPRESSAVG: 96200 -150.855 -79.157 -64.9196 -36.8252 -3.92458 24.4907 -84.6405 25.9433 91.3354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96200 CPU: 251.881, 0.00255306/step Wall: 251.881, 0.00255306/step, 0.000283674 hours remaining, 206.046875 MB of memory in use. ENERGY: 96200 504.6424 1475.1429 1821.5803 80.3027 -238466.1135 23508.7463 82.3676 0.0000 24761.2404 -186232.0908 214.3600 -210993.3313 -186154.1411 214.3256 -102.9491 -69.8193 533498.9613 -21.3913 -21.1482 LDB: ============= START OF LOAD BALANCING ============== 255.541 LDB: Largest compute 5788 load 0.018316 is 15.4% of average load 0.118985 LDB: Average compute 0.001354 is 1.1% of average load 0.118985 LDB: TIME 255.545 LOAD: AVG 0.118985 MAX 0.167295 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.047 MB LDB: TIME 255.545 LOAD: AVG 0.118985 MAX 0.167295 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.047 MB LDB: TIME 255.545 LOAD: AVG 0.118985 MAX 0.167295 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 255.547 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 255.551 PRESSURE: 96240 100.667 103.234 -117.9 95.8219 90.4957 -85.0271 -28.246 -73.6316 230.264 GPRESSURE: 96240 94.2989 158.355 -167.223 86.8902 151.734 -85.5383 -33.689 3.37966 268.594 PRESSAVG: 96240 -161.715 24.814 -53.2132 50.04 10.8336 81.7591 0.143291 83.2173 49.7874 GPRESSAVG: 96240 -163.056 26.4933 -55.5307 43.5964 11.894 83.8922 -4.15062 78.2406 50.0289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96240 CPU: 251.994, 0.00281119/step Wall: 251.994, 0.00281119/step, 0.000281119 hours remaining, 204.121094 MB of memory in use. ENERGY: 96240 498.6402 1433.7922 1830.8910 82.1948 -238749.9904 23729.7519 93.4572 0.0000 24857.8013 -186223.4618 215.1959 -211081.2631 -186153.4033 214.7566 140.4755 171.5425 532806.5972 -33.6979 -33.7111 PRESSURE: 96280 -199.609 -102.435 -39.0204 -181.971 67.5879 57.9016 87.4961 36.1972 129.528 GPRESSURE: 96280 -155.143 -85.7487 -33.3684 -187.509 68.3256 32.6979 96.5261 69.6594 197.966 PRESSAVG: 96280 -92.809 16.7865 -78.8109 -25.4847 72.7611 -56.0233 36.6431 -61.4395 111.491 GPRESSAVG: 96280 -88.9991 10.8294 -79.2941 -21.8823 71.1853 -54.9762 39.224 -53.8458 108.976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96280 CPU: 252.095, 0.00254249/step Wall: 252.095, 0.00254249/step, 0.000225999 hours remaining, 204.121094 MB of memory in use. ENERGY: 96280 473.5535 1472.7488 1824.0579 80.6222 -238523.4588 23555.2939 98.8309 0.0000 24817.0523 -186201.2993 214.8431 -211018.3516 -186125.8617 214.8210 -0.8310 37.0497 533854.9186 30.4810 30.3874 PRESSURE: 96320 -75.8296 114.616 104.105 37.0829 -167.314 119.206 151.996 96.567 193.915 GPRESSURE: 96320 -59.4428 159.313 114.555 -25.2543 -179.078 104.689 87.4901 174.769 297.028 PRESSAVG: 96320 -140.106 4.20612 96.1039 -84.3907 -30.171 33.567 192.171 17.6119 124.33 GPRESSAVG: 96320 -141.545 3.95101 100.115 -83.9437 -28.983 26.5738 192.464 17.7631 124.339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96320 CPU: 252.198, 0.00255557/step Wall: 252.198, 0.00255557/step, 0.000198766 hours remaining, 204.160156 MB of memory in use. ENERGY: 96320 492.2908 1494.7075 1838.8951 77.9869 -238428.3429 23574.8921 96.4168 0.0000 24745.8552 -186107.2986 214.2268 -210853.1538 -186029.4021 214.6504 -16.4098 19.5025 534062.2367 -15.3158 -15.3966 PRESSURE: 96360 -162.476 163.321 113.173 165.807 47.9157 -13.2394 56.2683 -36.5276 -273.178 GPRESSURE: 96360 -176.775 209.404 94.5925 81.7363 125.697 16.8087 7.31591 -12.4207 -229.072 PRESSAVG: 96360 -78.2735 3.52958 4.42285 -39.6113 108.065 85.0711 -11.6863 60.7841 -28.0658 GPRESSAVG: 96360 -73.3754 16.4375 -2.17776 -51.2015 103.826 81.5425 -8.09774 56.7027 -28.4873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96360 CPU: 252.3, 0.0025529/step Wall: 252.3, 0.0025529/step, 0.000170193 hours remaining, 204.160156 MB of memory in use. ENERGY: 96360 488.9056 1474.6260 1829.2299 74.3099 -238238.4394 23370.6691 102.4258 0.0000 24803.8931 -186094.3799 214.7292 -210898.2731 -186023.7286 214.8384 -129.2461 -93.3829 533948.0516 0.5753 0.6546 PRESSURE: 96400 -78.6435 -136.906 44.753 -161.304 11.531 116.859 -96.8832 89.3846 -55.3372 GPRESSURE: 96400 -51.9844 -128.476 106.034 -191.784 34.5283 75.0733 -151.509 129.751 3.93055 PRESSAVG: 96400 -65.1589 -43.3277 31.6118 -52.0221 15.2807 22.3447 -52.9036 -3.68996 36.9711 GPRESSAVG: 96400 -67.451 -55.0798 35.4459 -51.9864 18.3714 22.5833 -51.4032 -3.97272 35.6689 TIMING: 96400 CPU: 252.402, 0.00255311/step Wall: 252.402, 0.00255311/step, 0.000141839 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96400 500.1314 1474.8139 1846.5160 87.1807 -238243.2564 23392.0895 92.4167 0.0000 24739.0264 -186111.0818 214.1677 -210850.1082 -186037.3627 214.3134 -40.8166 -4.5085 533613.7857 -4.3024 -4.4703 PRESSURE: 96440 -169.21 5.18824 -4.5373 43.8463 -126.888 61.0589 -140.902 63.4046 244.306 GPRESSURE: 96440 -111.931 4.96108 42.0775 18.4699 -60.5795 116.81 -118.687 5.05063 219.946 PRESSAVG: 96440 -53.4867 -27.8061 95.3348 -13.9742 -46.8341 82.5077 -58.4145 68.2753 121.243 GPRESSAVG: 96440 -55.1682 -30.9942 89.324 -1.80364 -44.8718 92.048 -57.7408 67.4699 121.354 TIMING: 96440 CPU: 252.504, 0.00255148/step Wall: 252.504, 0.00255148/step, 0.000113399 hours remaining, 204.160156 MB of memory in use. ENERGY: 96440 488.3092 1455.5197 1840.4216 79.2788 -238308.2639 23544.4738 90.0267 0.0000 24791.0455 -186019.1886 214.6180 -210810.2341 -185942.8450 215.3743 -17.2640 15.8118 534504.1205 6.9741 7.1047 PRESSURE: 96480 -305.065 -64.6208 210.191 -7.05014 -162.275 33.2267 148.503 80.1379 -44.1992 GPRESSURE: 96480 -261.237 -19.5246 166.399 -45.589 -136.129 -71.111 148.822 90.8573 -9.71474 PRESSAVG: 96480 -97.0009 -18.6456 146.046 42.8689 -22.0277 -12.23 36.8019 4.15952 146.232 GPRESSAVG: 96480 -99.7924 -12.2886 155.587 36.1071 -19.7376 -6.43788 28.1474 1.77574 146.482 TIMING: 96480 CPU: 252.606, 0.00254354/step Wall: 252.606, 0.00254354/step, 8.47846e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 96480 474.9687 1428.9815 1833.0423 92.9167 -238184.6306 23427.3708 94.1612 0.0000 24815.0559 -186018.1334 214.8258 -210833.1893 -185943.6652 215.3908 -170.5131 -135.6936 535046.9974 9.0678 8.9839 PRESSURE: 96520 63.6643 93.4714 47.1555 106.539 -251.092 96.8181 8.55724 138.822 184.449 GPRESSURE: 96520 96.4284 118.847 53.1926 -23.3975 -217.916 75.3267 -0.303063 193.074 215.143 PRESSAVG: 96520 -62.1152 55.4628 62.1471 81.4128 -97.5183 42.0751 32.6276 90.7807 112.135 GPRESSAVG: 96520 -58.4021 59.5462 58.8261 74.3496 -103.052 30.1545 39.2126 97.9401 115.107 TIMING: 96520 CPU: 252.708, 0.00255842/step Wall: 252.708, 0.00255842/step, 5.68538e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 96520 523.5373 1476.3318 1835.6780 78.5702 -238483.6693 23630.6035 100.9625 0.0000 24849.0148 -185988.9712 215.1198 -210837.9861 -185916.8746 215.0544 -0.9931 31.2182 534380.1134 -15.8328 -15.4491 PRESSURE: 96560 44.0847 51.3724 128.717 72.658 144.201 45.0819 135.145 87.5632 143.163 GPRESSURE: 96560 85.9505 -7.62779 123.656 165.502 183.261 17.3899 133.525 112.017 177.956 PRESSAVG: 96560 124.801 -11.8192 175.377 -0.93411 -88.512 -32.4877 148.299 15.8703 102.117 GPRESSAVG: 96560 119.176 -13.5309 175.44 5.41286 -81.3523 -30.7379 146.629 13.1121 101.288 TIMING: 96560 CPU: 252.81, 0.00256368/step Wall: 252.81, 0.00256368/step, 2.84854e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 96560 484.3591 1464.3031 1847.8880 90.8234 -238285.2661 23543.4275 107.1216 0.0000 24761.9920 -185985.3513 214.3665 -210747.3433 -185911.8484 215.1068 110.4829 149.0557 534149.7866 46.1354 46.3708 PRESSURE: 96600 -157.909 0.0592349 165.712 35.2711 -218.514 165.041 183.756 184.17 -49.8125 GPRESSURE: 96600 -150.23 -36.9884 174.169 66.5108 -186.707 208.278 208.717 128.74 9.96805 PRESSAVG: 96600 -94.4169 61.7973 23.4939 78.645 -1.05068 11.59 43.5916 41.668 -3.23491 GPRESSAVG: 96600 -89.9559 53.5793 25.9473 85.7949 -5.70356 8.52414 39.4309 42.8022 -3.14591 TIMING: 96600 CPU: 252.913, 0.00256276/step Wall: 252.913, 0.00256276/step, 0 hours remaining, 204.160156 MB of memory in use. ENERGY: 96600 494.0162 1496.6384 1808.3114 89.6244 -238098.1541 23341.5116 105.6412 0.0000 24823.9704 -185938.4405 214.9030 -210762.4109 -185860.5747 214.7718 -142.0786 -108.9896 534892.4047 -32.9008 -32.9351 TCL: Setting parameter langevintemp to 220 TCL: Setting parameter langevinpistontemp to 220 TCL: Running for 600 steps PRESSURE: 96600 -157.896 2.6195 166.323 37.8314 -214.3 166.464 184.367 185.593 -47.4546 GPRESSURE: 96600 -150.659 -36.7765 174.003 66.7226 -185.158 208.344 208.55 128.805 9.79632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 96600 494.0162 1496.6384 1808.3114 89.6244 -238098.1539 23341.5115 105.6412 0.0000 24823.2281 -185939.1826 214.8966 -210762.4108 -185867.0108 214.8966 -139.8836 -108.6735 534892.4047 -139.8836 -108.6735 PRESSURE: 96640 240.339 -22.3063 84.0336 5.71853 125.749 38.9259 130.828 35.3206 95.3828 GPRESSURE: 96640 256.04 -32.5185 138.757 -15.8235 186.869 135.47 46.616 32.9038 137.78 PRESSAVG: 96640 34.6607 -9.92187 52.3197 33.9514 -22.2229 71.5669 81.2503 86.3113 -56.511 GPRESSAVG: 96640 33.0341 -9.64439 59.2782 32.4496 -26.381 81.2609 73.2648 85.4785 -50.4069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96640 CPU: 253.022, 0.00257291/step Wall: 253.022, 0.00257291/step, 0.00040023 hours remaining, 204.160156 MB of memory in use. ENERGY: 96640 482.7866 1441.9920 1848.0259 80.6415 -238754.7652 23958.8288 100.6096 0.0000 24928.9725 -185912.9083 215.8120 -210841.8808 -185833.6305 215.3323 153.8234 193.5626 534672.6716 -14.6911 -14.5846 PRESSURE: 96680 -140.764 -65.7961 -0.724304 -29.8058 -30.8315 -4.60613 123.972 7.42199 69.1345 GPRESSURE: 96680 -140.725 -91.3917 39.6125 -41.0273 24.98 -71.7316 84.3524 -10.4413 103.627 PRESSAVG: 96680 -65.8222 -57.4729 54.4566 -31.4344 51.4345 -7.28316 145.246 -17.0647 13.1615 GPRESSAVG: 96680 -63.1869 -49.98 53.7179 -39.841 58.8097 -15.4206 154.512 -23.6075 2.36877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96680 CPU: 253.124, 0.00255863/step Wall: 253.124, 0.00255863/step, 0.00036958 hours remaining, 204.160156 MB of memory in use. ENERGY: 96680 487.1803 1481.5359 1836.0227 72.3336 -238258.4297 23504.5357 100.6430 0.0000 24911.0311 -185865.1473 215.6567 -210776.1784 -185795.3301 215.4690 -34.1536 -4.0394 534513.5761 -0.4087 -0.6695 PRESSURE: 96720 -53.4094 -197.467 65.244 -174.587 -75.6864 -102.546 149.007 -69.937 69.6649 GPRESSURE: 96720 -37.8998 -167.501 109.305 -117.602 -23.1905 -109.206 111.163 -70.8961 101.169 PRESSAVG: 96720 -49.3753 -132.644 54.0004 -99.8274 52.8635 -119.113 160.368 -90.1993 20.7151 GPRESSAVG: 96720 -51.0583 -131.359 51.6431 -93.3534 49.3084 -123.421 155.691 -81.5406 25.6489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96720 CPU: 253.226, 0.00254438/step Wall: 253.226, 0.00254438/step, 0.000339251 hours remaining, 204.160156 MB of memory in use. ENERGY: 96720 488.7089 1469.8681 1828.6813 79.8493 -238267.7435 23595.0276 102.9356 0.0000 24866.4074 -185836.2654 215.2704 -210702.6728 -185766.3175 215.9384 -19.8103 13.3597 534224.4514 8.0678 7.9664 PRESSURE: 96760 -3.48016 103.512 -9.53295 100.263 65.8599 44.9412 95.8304 119.5 34.9603 GPRESSURE: 96760 25.4307 141.527 -1.74676 115.797 146.32 86.8094 126.421 151.639 24.4942 PRESSAVG: 96760 69.4339 53.6406 65.6722 65.139 -24.6631 -61.6681 161.016 -9.78186 -36.9955 GPRESSAVG: 96760 67.941 41.3875 50.7888 72.9712 -21.313 -60.9295 170.642 -11.3119 -38.7613 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96760 CPU: 253.328, 0.00255977/step Wall: 253.328, 0.00255977/step, 0.000312861 hours remaining, 204.160156 MB of memory in use. ENERGY: 96760 515.0704 1477.8666 1819.5975 79.2710 -238442.0663 23649.2609 105.1386 0.0000 24926.7172 -185869.1443 215.7925 -210795.8615 -185793.9569 215.8036 32.4467 65.4149 533597.0053 2.5917 2.6223 PRESSURE: 96800 -49.891 -72.9378 -54.9145 -106.276 -83.0782 -52.5425 54.8295 41.3684 -63.3056 GPRESSURE: 96800 32.511 -127.255 -60.9733 -87.4483 -38.4602 -28.7145 125.116 74.0922 -83.4827 PRESSAVG: 96800 -74.7498 38.0244 -14.118 8.13332 92.6729 0.684193 97.3787 88.2235 50.6522 GPRESSAVG: 96800 -67.5452 41.2634 2.22457 2.96313 89.7892 -5.98212 93.4346 87.2912 45.7462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96800 CPU: 253.43, 0.00254618/step Wall: 253.43, 0.00254618/step, 0.000282909 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96800 467.1425 1465.3918 1844.6823 83.5433 -238069.1325 23255.1410 97.0547 0.0000 24995.3691 -185860.8078 216.3868 -210856.1769 -185787.3689 215.7878 -65.4249 -29.8106 534056.0986 22.8584 22.6634 PRESSURE: 96840 -261.535 152.855 34.1735 129.041 129.006 -30.208 125.212 10.1386 -32.9902 GPRESSURE: 96840 -242.284 106.953 -14.4133 220.375 155.549 -30.0854 125.068 -16.5039 22.8522 PRESSAVG: 96840 -95.3932 109.04 69.6113 87.6625 -8.1206 24.8703 174.171 91.8808 58.3438 GPRESSAVG: 96840 -100.073 105.598 66.145 85.1193 -8.75806 34.2398 178.842 89.9231 62.5521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96840 CPU: 253.533, 0.00256419/step Wall: 253.533, 0.00256419/step, 0.000256419 hours remaining, 204.160156 MB of memory in use. ENERGY: 96840 496.4869 1481.0761 1835.7613 77.2996 -238260.3248 23461.3841 91.9958 0.0000 24997.7896 -185818.5315 216.4078 -210816.3210 -185746.5013 216.2977 -55.1730 -21.2945 533482.6862 -15.0567 -15.4263 PRESSURE: 96880 -9.22721 -13.2219 35.7114 -49.0214 0.895425 84.7037 109.657 94.9812 -18.0204 GPRESSURE: 96880 55.1405 30.4615 11.7405 -112.053 36.6566 56.6333 144.432 158.923 -20.0429 PRESSAVG: 96880 -111.168 12.3747 -72.9038 -13.6282 130.897 40.6586 0.329667 64.8733 137.498 GPRESSAVG: 96880 -111.771 20.3664 -78.0849 -13.8306 128.627 39.1166 7.64848 67.901 140.872 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96880 CPU: 253.635, 0.0025643/step Wall: 253.635, 0.0025643/step, 0.000227938 hours remaining, 204.160156 MB of memory in use. ENERGY: 96880 498.1780 1479.2675 1830.8118 83.1622 -238434.9053 23631.9411 90.1610 0.0000 25010.8516 -185810.5322 216.5209 -210821.3837 -185739.2200 216.3739 -8.7841 23.9181 533846.1366 52.4089 52.5759 PRESSURE: 96920 -57.5512 -35.1829 -100.227 -171.201 -106.151 81.6666 -38.1681 93.9024 120.025 GPRESSURE: 96920 45.8405 -31.9014 -93.2532 -179.905 -71.8979 145.851 -53.4342 65.4197 87.545 PRESSAVG: 96920 -40.5699 -43.9367 15.7317 -114.175 -16.2998 -40.7141 81.638 -33.8447 -105.987 GPRESSAVG: 96920 -38.8971 -52.231 23.6355 -109.666 -15.0351 -29.9396 70.3164 -41.9719 -109.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96920 CPU: 253.737, 0.00255419/step Wall: 253.737, 0.00255419/step, 0.000198659 hours remaining, 204.160156 MB of memory in use. ENERGY: 96920 510.9807 1472.1270 1842.5369 80.4278 -238350.2401 23650.7623 94.4944 0.0000 24874.8389 -185824.0721 215.3434 -210698.9110 -185747.0272 216.3212 -14.5593 20.4959 533742.5226 -54.2854 -54.6261 PRESSURE: 96960 -62.7412 102.671 -68.0772 -45.8736 -257.771 -95.6756 -29.7201 -79.0474 42.9693 GPRESSURE: 96960 1.13035 126.207 11.5547 -96.6408 -268.354 -15.7194 -12.5812 -54.2517 89.9094 PRESSAVG: 96960 18.3668 12.2391 -0.823109 -151.178 -100.13 20.856 63.0721 25.69 89.8663 GPRESSAVG: 96960 20.8414 21.7544 -7.1239 -159.325 -101.204 19.4996 58.2379 24.3136 89.5635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96960 CPU: 253.84, 0.00256023/step Wall: 253.84, 0.00256023/step, 0.000170682 hours remaining, 204.160156 MB of memory in use. ENERGY: 96960 531.1075 1498.3261 1824.1218 74.8224 -238121.9517 23367.2380 99.5709 0.0000 24979.2558 -185747.5092 216.2473 -210726.7650 -185675.5925 216.4410 -92.5142 -59.1048 534279.3056 2.7012 3.0671 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES PRESSURE: 97000 -335.793 69.3675 178.968 28.1292 -315.604 -137.171 166.213 -132.964 103.731 GPRESSURE: 97000 -264.618 46.019 182.852 67.5234 -248.528 -153.045 243.434 -94.3039 64.5103 PRESSAVG: 97000 -92.3321 131.348 97.1691 28.4664 -28.4052 -88.9839 94.2306 -72.9151 76.9924 GPRESSAVG: 97000 -96.2719 134.667 95.0799 24.8506 -26.7579 -90.7768 96.6278 -72.5283 79.6189 TIMING: 97000 CPU: 253.981, 0.00353068/step Wall: 253.981, 0.00353067/step, 0.000196149 hours remaining, 204.160156 MB of memory in use. ENERGY: 97000 504.8841 1499.2664 1838.4291 77.9088 -237858.4437 23174.5710 97.7028 0.0000 24945.2360 -185720.4456 215.9528 -210665.6815 -185650.2524 216.1851 -182.5553 -149.5453 534617.3218 -14.5817 -14.4703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97040 174.172 -2.43616 139.858 26.8486 -181.569 172.669 150.402 122.853 24.915 GPRESSURE: 97040 223.79 10.144 158.998 42.3649 -168.049 180.55 128.604 103.429 69.7465 PRESSAVG: 97040 -4.1186 146.09 97.9098 157.167 -105.729 12.0131 93.1983 -7.93633 45.8683 GPRESSAVG: 97040 -0.825513 135.391 103.742 158.152 -108.19 2.18499 90.4159 3.81805 44.8628 TIMING: 97040 CPU: 254.09, 0.00273218/step Wall: 254.09, 0.00273218/step, 0.00012143 hours remaining, 204.160156 MB of memory in use. ENERGY: 97040 495.1872 1510.3538 1828.1006 72.0672 -238237.0725 23493.8172 93.4497 0.0000 25053.1391 -185690.9577 216.8870 -210744.0968 -185612.8811 216.1846 5.8392 41.8291 534077.9045 -21.3263 -21.3842 PRESSURE: 97080 109.275 334.961 184.591 391.521 52.4238 124.751 254.783 76.3222 26.2616 GPRESSURE: 97080 101.697 387.892 177.736 382.725 122.877 123.629 240.769 95.6106 69.497 PRESSAVG: 97080 -8.77227 125.107 190.474 174.461 75.8619 126.175 226.574 70.0376 21.1892 GPRESSAVG: 97080 -11.9617 125.609 184.786 184.122 78.1821 134.232 241.414 70.3166 22.2624 TIMING: 97080 CPU: 254.193, 0.0025605/step Wall: 254.193, 0.0025605/step, 8.535e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 97080 496.2299 1514.3694 1836.3416 85.5326 -238249.6219 23604.2044 97.3384 0.0000 24938.3865 -185677.2191 215.8935 -210615.6056 -185603.8713 216.7466 62.6536 98.0235 534449.7298 29.4263 29.4943 PRESSURE: 97120 -18.5114 129.838 85.6089 112.75 -269.137 -143.713 211.567 -150.117 29.4489 GPRESSURE: 97120 -9.3898 142.376 89.0991 124.608 -223.072 -118.713 203.612 -210.698 81.4257 PRESSAVG: 97120 22.3808 196.425 92.2817 217.063 -41.7941 -6.66098 183.449 -36.6482 34.422 GPRESSAVG: 97120 23.8413 202.329 101.512 208.391 -43.7177 -11.9771 173.347 -41.395 34.1938 TIMING: 97120 CPU: 254.295, 0.00255435/step Wall: 254.295, 0.00255435/step, 5.67634e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 97120 486.5884 1486.4402 1822.6474 85.3514 -237893.9845 23346.2395 107.4742 0.0000 24916.2677 -185642.9758 215.7020 -210559.2434 -185571.1470 216.6253 -86.0664 -50.3455 534551.5941 5.0029 4.7725 PRESSURE: 97160 34.6795 208.569 35.6633 82.8469 -232.425 98.6716 111.96 115.224 -294.634 GPRESSURE: 97160 31.3919 127.369 47.3738 69.6423 -228.312 63.1019 119.068 109.669 -197.72 PRESSAVG: 97160 17.3168 147.309 27.2759 66.217 -129.417 -21.7814 146.231 -20.0657 -28.654 GPRESSAVG: 97160 21.9273 146.523 25.5442 77.5752 -131.606 -13.8096 147.86 -24.7017 -30.62 TIMING: 97160 CPU: 254.397, 0.00255031/step Wall: 254.397, 0.00255031/step, 2.83368e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 97160 530.0487 1487.5964 1826.5690 84.0973 -237880.1633 23304.6119 109.8000 0.0000 24912.7629 -185624.6771 215.6717 -210537.4400 -185549.4142 215.7534 -164.1265 -131.5468 534559.1613 -46.9180 -46.7661 PRESSURE: 97200 -337.599 -86.2942 -35.7305 -176.116 -85.4908 -104.697 -88.2714 -25.1904 72.9032 GPRESSURE: 97200 -296.771 -7.05143 -3.06091 -224.499 -59.3 -123.39 -66.7061 60.6926 107.878 PRESSAVG: 97200 63.8002 137.99 86.7653 29.5889 -51.7433 -52.4286 92.1944 -6.79479 7.11926 GPRESSAVG: 97200 62.2197 141.477 81.9226 23.4895 -52.3781 -49.7448 94.7234 -9.25567 9.24684 TIMING: 97200 CPU: 254.499, 0.00254716/step Wall: 254.499, 0.00254716/step, 0 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97200 512.7043 1498.8720 1835.4588 89.8213 -238022.4300 23367.6852 96.4420 0.0000 25028.4956 -185592.9508 216.6736 -210621.4464 -185509.2078 216.3699 -116.7287 -82.7313 534403.6167 6.3920 6.3628 TCL: Setting parameter langevintemp to 221 TCL: Setting parameter langevinpistontemp to 221 TCL: Running for 600 steps PRESSURE: 97200 -335.618 -83.8866 -38.0187 -173.708 -84.606 -106.334 -90.5598 -26.827 72.9797 GPRESSURE: 97200 -295.73 -6.81842 -3.47003 -224.266 -58.01 -123.512 -67.1155 60.5708 107.703 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: 97200 512.7043 1498.8720 1835.4588 89.8213 -238022.4311 23367.6852 96.4420 0.0000 25027.7396 -185593.7079 216.6671 -210621.4476 -185521.1731 216.6671 -115.7482 -82.0124 534403.6167 -115.7482 -82.0124 PRESSURE: 97240 -32.5745 110.036 -184.191 69.9253 41.8717 -100.473 -237.323 39.7796 -78.0548 GPRESSURE: 97240 -22.7542 132.963 -150.67 19.558 50.6627 -34.4132 -252.181 22.8309 3.35821 PRESSAVG: 97240 -96.1137 114.739 -35.0319 41.8303 -4.14915 -98.3678 -92.5004 16.2837 162.522 GPRESSAVG: 97240 -103.68 110.356 -35.7794 34.2901 1.25034 -105.785 -96.5431 23.1134 165.715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97240 CPU: 254.606, 0.00254551/step Wall: 254.606, 0.00254551/step, 0.000395968 hours remaining, 204.160156 MB of memory in use. ENERGY: 97240 508.3406 1480.0752 1860.8082 98.6450 -238065.4614 23453.7186 92.7217 0.0000 25051.9257 -185519.2265 216.8764 -210571.1521 -185451.7112 217.5964 -22.9192 10.4222 534115.8546 20.7531 21.0951 PRESSURE: 97280 31.8831 -123.561 -19.6761 -134.145 116.602 -106.02 -55.0651 10.933 -71.1179 GPRESSURE: 97280 60.526 -99.7559 5.18273 -100.646 163.724 -30.4358 -59.5892 -75.0079 -42.1255 PRESSAVG: 97280 -74.7367 3.07604 -50.0594 -16.5373 34.2584 -74.5297 -94.806 62.8636 63.5752 GPRESSAVG: 97280 -68.1664 -1.58736 -39.0989 -7.96616 30.9861 -73.4185 -95.7155 57.5952 60.3766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97280 CPU: 254.708, 0.00255745/step Wall: 254.708, 0.00255745/step, 0.00036941 hours remaining, 204.160156 MB of memory in use. ENERGY: 97280 470.5296 1519.0779 1825.8545 86.8962 -238248.4570 23585.9089 95.0896 0.0000 25088.5336 -185576.5667 217.1934 -210665.1003 -185504.9612 217.2256 25.7890 60.7083 533876.9390 7.6990 7.7321 PRESSURE: 97320 -235.142 62.6072 -174.731 135.487 -190.077 -25.9044 -142.947 33.2424 88.4387 GPRESSURE: 97320 -190.336 -16.3307 -275.334 125.271 -145.662 35.5063 -94.2067 -68.4908 94.501 PRESSAVG: 97320 3.1459 5.25241 -84.4853 38.6732 -56.4861 -4.79154 -80.7068 76.5954 50.8678 GPRESSAVG: 97320 2.98206 7.23012 -93.7125 37.4982 -54.6067 -4.55799 -72.8134 83.6304 49.097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97320 CPU: 254.811, 0.00255164/step Wall: 254.811, 0.00255164/step, 0.000340218 hours remaining, 204.160156 MB of memory in use. ENERGY: 97320 492.6977 1505.3368 1829.7336 83.1221 -237983.5866 23415.5105 104.7667 0.0000 25042.5953 -185509.8238 216.7957 -210552.4191 -185440.7455 216.5545 -112.2602 -80.4991 534261.2141 -0.8241 -0.8425 PRESSURE: 97360 -159.898 53.2518 -11.7099 111.208 120.478 7.98651 -0.591583 -9.2636 51.4401 GPRESSURE: 97360 -128.109 36.2775 -58.1542 154.233 159.978 -46.8506 -10.5492 43.418 85.1805 PRESSAVG: 97360 -140.232 75.706 -86.1399 151.939 110.064 -29.7435 -60.4425 -12.7166 115.35 GPRESSAVG: 97360 -138.009 72.3911 -92.6773 156.614 108.596 -36.8026 -57.7021 -18.3305 115.351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97360 CPU: 254.913, 0.00256074/step Wall: 254.913, 0.00256073/step, 0.000312979 hours remaining, 204.160156 MB of memory in use. ENERGY: 97360 507.0138 1515.7047 1840.9341 85.3764 -238223.0946 23623.1346 110.0873 0.0000 25011.3680 -185529.4757 216.5253 -210540.8437 -185455.8218 216.5620 4.0067 39.0165 534921.6483 28.3939 28.6461 PRESSURE: 97400 -28.1287 132.323 34.2629 109.616 105.371 -91.7898 -19.5886 -66.1685 146.132 GPRESSURE: 97400 -12.5105 36.1794 -66.0921 156.912 113.783 -13.2176 13.0194 -119.037 221.202 PRESSAVG: 97400 -137.498 61.7916 -50.6258 73.279 116.715 -25.0179 -75.9735 -25.7057 -2.88441 GPRESSAVG: 97400 -144.234 62.4596 -45.8218 72.5801 123.251 -26.9193 -81.2836 -19.9739 -1.92819 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97400 CPU: 255.016, 0.00256634/step Wall: 255.016, 0.00256634/step, 0.000285149 hours remaining, 204.160156 MB of memory in use. ENERGY: 97400 529.7167 1494.9993 1832.3756 81.0440 -238267.2688 23689.4709 101.3074 0.0000 24975.1239 -185563.2309 216.2116 -210538.3548 -185492.0775 216.3840 74.4579 107.4914 534269.1559 -7.8890 -7.6371 PRESSURE: 97440 -270.826 44.3822 -68.9758 -24.0623 -60.8714 42.1356 -95.405 91.9353 -76.4992 GPRESSURE: 97440 -220.428 -10.1793 -47.436 -19.5016 -55.8555 -0.913696 -59.0917 83.8781 -19.8666 PRESSAVG: 97440 -116.123 132.169 -3.50403 96.6013 146.86 -38.4561 -44.1039 3.63463 -22.5289 GPRESSAVG: 97440 -115.342 134.162 -2.93917 93.0585 140.107 -39.4536 -42.5558 2.15665 -15.9436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97440 CPU: 255.118, 0.00255097/step Wall: 255.118, 0.00255097/step, 0.000255097 hours remaining, 204.160156 MB of memory in use. ENERGY: 97440 495.6576 1500.3419 1834.3347 90.1859 -237833.9118 23298.2089 95.4322 0.0000 24955.2652 -185564.4855 216.0396 -210519.7508 -185486.9671 216.5022 -136.0654 -98.7168 534370.3508 2.7361 2.9404 PRESSURE: 97480 45.5709 137.022 58.7618 58.0531 95.0714 -54.1466 50.7807 -28.888 208.348 GPRESSURE: 97480 160.348 121.638 82.4312 105.5 73.2146 -98.3525 -1.19568 -48.9316 225.98 PRESSAVG: 97480 -18.9511 121.34 -26.5808 38.692 50.6058 -61.473 -50.2821 -24.3471 22.889 GPRESSAVG: 97480 -13.3695 117.858 -26.1223 38.4072 50.3799 -54.3112 -48.5442 -24.6135 19.4518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97480 CPU: 255.22, 0.00254961/step Wall: 255.22, 0.00254961/step, 0.000226632 hours remaining, 204.160156 MB of memory in use. ENERGY: 97480 475.9272 1470.3687 1832.9676 85.0200 -238298.3293 23681.9544 90.9496 0.0000 25152.4466 -185508.6950 217.7467 -210661.1416 -185428.7451 216.9052 116.3302 153.1808 534134.9497 18.1812 18.8207 PRESSURE: 97520 -239.156 154.682 -13.5331 126.82 114.27 95.9842 -12.7031 79.5443 -92.0406 GPRESSURE: 97520 -134.966 193.407 -6.1074 25.2262 160.448 104.605 -30.5393 135.594 -144.846 PRESSAVG: 97520 10.151 40.0126 65.6191 -4.02201 22.6571 -38.6861 60.0741 -33.9441 -28.6796 GPRESSAVG: 97520 12.7505 46.1805 61.4211 -12.7418 22.8901 -31.999 56.996 -40.0665 -32.5081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97520 CPU: 255.322, 0.00255948/step Wall: 255.322, 0.00255948/step, 0.000199071 hours remaining, 204.160156 MB of memory in use. ENERGY: 97520 500.3492 1508.7876 1835.5614 77.8402 -237950.2878 23384.1551 92.8703 0.0000 25105.1209 -185445.6032 217.3370 -210550.7241 -185368.5311 217.1436 -72.3088 -39.7881 534709.6587 1.3762 1.0442 PRESSURE: 97560 94.9016 119.068 3.58036 95.6364 -205.031 88.0271 20.3064 57.3041 237.563 GPRESSURE: 97560 116.511 123.23 48.9276 103.739 -176.369 58.9998 -11.063 6.7746 279.108 PRESSAVG: 97560 2.41604 170.582 26.9369 148.855 58.6841 102.799 41.809 81.5907 -3.95482 GPRESSAVG: 97560 -1.14304 160.55 33.0206 157.839 60.5417 98.575 40.4557 87.0133 -1.86084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97560 CPU: 255.424, 0.0025397/step Wall: 255.424, 0.0025397/step, 0.000169313 hours remaining, 204.160156 MB of memory in use. ENERGY: 97560 481.0491 1480.7382 1842.8027 80.4747 -238192.3268 23641.6480 91.6485 0.0000 25161.8925 -185412.0732 217.8284 -210573.9657 -185335.1248 216.9890 42.4778 73.0835 533688.0717 19.0484 19.1793 PRESSURE: 97600 -94.2952 -80.2194 42.6449 -57.0378 -142.683 -118.532 85.1418 -126.899 12.0736 GPRESSURE: 97600 -85.2109 -124.915 -14.92 -128.233 -87.4772 -60.2722 64.0108 -180.821 45.2744 PRESSAVG: 97600 -11.1222 -5.4261 -10.6527 -9.89909 2.24249 -8.90819 22.6054 -29.008 49.7627 GPRESSAVG: 97600 -11.1201 -0.825632 1.64232 -12.5705 1.43951 -11.5776 10.6441 -21.1853 51.0183 TIMING: 97600 CPU: 255.525, 0.00254414/step Wall: 255.525, 0.00254414/step, 0.000141341 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97600 517.2989 1499.2557 1808.4112 87.8864 -237963.0414 23422.8551 97.9285 0.0000 25112.5238 -185416.8818 217.4010 -210529.4056 -185341.1679 217.0518 -74.9683 -42.4712 534389.3948 13.6277 13.7792 PRESSURE: 97640 159.656 -51.6547 17.1076 22.7556 320.966 -202.481 129.068 -191.327 63.0223 GPRESSURE: 97640 196.849 -51.7836 18.4307 5.85782 322.119 -204.643 123.476 -273.064 125.802 PRESSAVG: 97640 -44.3832 -48.9767 -58.2312 0.375898 94.5397 -78.4233 15.7749 -82.2031 13.0091 GPRESSAVG: 97640 -40.2906 -40.41 -66.3846 3.00853 93.2166 -76.2614 20.4756 -91.8208 10.4731 TIMING: 97640 CPU: 255.627, 0.0025416/step Wall: 255.627, 0.0025416/step, 0.00011296 hours remaining, 204.160156 MB of memory in use. ENERGY: 97640 492.8647 1463.1261 1829.5914 83.3170 -238240.8482 23759.4821 105.6781 0.0000 25082.5503 -185424.2387 217.1416 -210506.7889 -185347.9884 217.2787 181.2148 214.9232 533338.1742 21.0552 21.1330 PRESSURE: 97680 135.176 89.3988 -7.29333 164.204 -191.597 10.1702 20.4317 26.3788 -138.614 GPRESSURE: 97680 218.752 0.346612 -77.0862 144.472 -161.72 54.1995 80.7882 23.355 -154.852 PRESSAVG: 97680 127.727 -3.72144 71.0867 75.4805 102.302 -116.424 148.11 -96.1775 -118.202 GPRESSAVG: 97680 124.935 -7.88324 71.3131 78.4533 101.213 -115.782 152.684 -88.8774 -113.914 TIMING: 97680 CPU: 255.729, 0.00256067/step Wall: 255.729, 0.00256067/step, 8.53555e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 97680 502.4009 1503.1612 1819.0662 85.0773 -237671.3193 23264.6082 102.9708 0.0000 24935.7220 -185458.3126 215.8705 -210394.0346 -185385.5933 216.2711 -65.0115 -32.6068 535076.3279 37.2754 37.4111 PRESSURE: 97720 -122.92 70.0993 78.8798 127.855 -9.38948 -172.399 92.5465 -153.855 -0.625862 GPRESSURE: 97720 -51.0703 15.7559 62.0466 197.851 9.64839 -141.452 136.812 -136.99 6.04435 PRESSAVG: 97720 6.58235 82.0425 23.6927 162.014 -44.015 -43.482 41.798 -27.0602 39.7273 GPRESSAVG: 97720 9.36032 81.6662 10.5594 160.422 -39.286 -47.3435 47.7079 -31.8595 30.5666 TIMING: 97720 CPU: 255.832, 0.00256233/step Wall: 255.832, 0.00256233/step, 5.69407e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 97720 496.1657 1522.5840 1842.8446 89.8719 -237929.2097 23489.4330 99.5953 0.0000 24979.7495 -185408.9658 216.2516 -210388.7152 -185334.3984 216.9144 -44.3118 -11.7925 535283.5566 0.7649 0.2136 PRESSURE: 97760 -78.2029 75.0741 171.385 90.2414 188.246 -81.6235 112.961 -28.181 -44.8735 GPRESSURE: 97760 -85.1534 97.0962 146.653 36.6444 230.992 -72.2696 80.0364 63.0172 13.9963 PRESSAVG: 97760 41.3959 0.571352 34.0009 30.005 31.91 -117.161 17.1361 -74.3067 -126.051 GPRESSAVG: 97760 36.6207 -7.8737 46.2132 32.0533 26.4453 -117.122 7.75089 -67.5285 -115.455 TIMING: 97760 CPU: 255.934, 0.00255396/step Wall: 255.934, 0.00255396/step, 2.83773e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 97760 506.1918 1486.7530 1844.2102 83.3186 -237876.8830 23471.0755 91.1974 0.0000 25019.3129 -185374.8237 216.5941 -210394.1365 -185299.7480 217.2311 21.7232 53.2783 535116.3804 -17.5816 -17.4630 PRESSURE: 97800 159.236 96.3737 17.3956 95.3048 -8.50009 -21.0873 21.6133 -37.5321 -165.601 GPRESSURE: 97800 229.793 106.186 10.6989 194.733 -22.2029 -12.2274 -77.6584 53.4755 -119.156 PRESSAVG: 97800 48.2013 135.57 -0.331518 140.641 -77.7452 -101.407 -40.4019 -87.6866 -45.7568 GPRESSAVG: 97800 54.961 137.46 -10.2566 138.949 -77.4006 -96.0137 -29.6105 -94.9683 -52.6542 TIMING: 97800 CPU: 256.036, 0.00255042/step Wall: 256.036, 0.00255042/step, 0 hours remaining, 204.160156 MB of memory in use. ENERGY: 97800 490.5893 1475.3201 1821.6691 77.6889 -237764.9139 23516.4096 94.0422 0.0000 24953.7401 -185335.4544 216.0264 -210289.1946 -185268.8647 216.3324 -4.9552 29.4778 535250.1129 -25.1002 -25.0312 TCL: Setting parameter langevintemp to 222 TCL: Setting parameter langevinpistontemp to 222 TCL: Running for 600 steps PRESSURE: 97800 156.627 96.6537 17.158 95.5846 -10.1639 -22.8267 21.3757 -39.2715 -165.984 GPRESSURE: 97800 228.617 106.004 10.867 194.551 -22.8724 -12.4651 -77.4904 53.2378 -119.172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 97800 490.5893 1475.3201 1821.6691 77.6889 -237764.9140 23516.4097 94.0422 0.0000 24952.9818 -185336.2128 216.0199 -210289.1946 -185263.2807 216.0199 -6.5073 28.8576 535250.1129 -6.5073 28.8576 PRESSURE: 97840 74.7515 -31.8852 160.442 -19.1457 -37.0933 -5.6109 226.2 -29.1318 -142.998 GPRESSURE: 97840 104.592 -17.0298 64.3118 2.5671 -19.991 -25.132 291.307 31.5447 -86.3543 PRESSAVG: 97840 17.0494 44.1537 40.7847 61.1092 -2.33112 99.0617 96.0789 76.8025 -150.188 GPRESSAVG: 97840 10.5703 53.6933 37.7219 52.4704 -2.98347 104.608 94.8993 60.7822 -143.459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97840 CPU: 256.144, 0.00255747/step Wall: 256.144, 0.00255747/step, 0.000397829 hours remaining, 204.160156 MB of memory in use. ENERGY: 97840 469.9989 1493.7525 1842.3128 89.8842 -237569.0920 23361.1457 97.7793 0.0000 24948.3579 -185265.8606 215.9799 -210214.2185 -185191.8199 216.6124 -35.1134 -0.5846 534866.8297 -45.1565 -45.2908 PRESSURE: 97880 -23.671 -282.461 69.6739 -250.041 -7.56146 -192.627 71.3501 -216.405 -13.4719 GPRESSURE: 97880 17.0539 -224.947 -4.94359 -259.497 10.1578 -139.899 87.1227 -246.886 44.56 PRESSAVG: 97880 162.791 -121.144 39.0594 -104.186 -77.4818 -137.475 73.3225 -156.372 67.2105 GPRESSAVG: 97880 165.191 -125.317 42.3118 -103.876 -73.5776 -145.94 69.6227 -144.603 61.9942 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97880 CPU: 256.246, 0.0025549/step Wall: 256.246, 0.0025549/step, 0.000369041 hours remaining, 204.160156 MB of memory in use. ENERGY: 97880 513.9913 1490.0394 1839.4147 85.1450 -237847.9291 23455.1841 100.3309 0.0000 25102.4756 -185261.3482 217.3141 -210363.8238 -185187.5323 217.0317 -14.9015 23.9239 534202.5804 50.8398 51.2025 PRESSURE: 97920 -135.836 -70.9216 1.50315 -25.1784 -99.7679 126.214 4.63695 71.2003 -160.958 GPRESSURE: 97920 -144.337 -30.2533 112.218 -100.809 -22.3042 167.636 -35.6316 53.3981 -118.376 PRESSAVG: 97920 -25.2135 -140.17 -6.20662 -91.7144 -52.7152 -7.76486 -5.73144 -49.2019 -67.5448 GPRESSAVG: 97920 -22.571 -138.992 2.3046 -94.1552 -56.8124 -14.2392 -10.7604 -42.7119 -66.1527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97920 CPU: 256.348, 0.0025543/step Wall: 256.348, 0.0025543/step, 0.000340573 hours remaining, 204.160156 MB of memory in use. ENERGY: 97920 493.7869 1494.4992 1832.4401 82.7784 -237416.8186 23125.3238 96.4183 0.0000 25030.8580 -185260.7141 216.6941 -210291.5720 -185189.6318 216.6418 -132.1872 -95.0056 534727.3067 -48.4912 -48.5120 PRESSURE: 97960 36.5407 -93.879 72.5098 -1.68479 18.5084 37.8279 28.7419 -13.543 152.487 GPRESSURE: 97960 72.4788 -74.4432 126.003 23.2559 37.9477 46.292 41.793 43.9666 205.852 PRESSAVG: 97960 93.3283 -20.2533 -34.2514 46.2386 -55.0504 73.6894 -50.3179 17.9078 37.7408 GPRESSAVG: 97960 89.3319 -21.9265 -33.3081 51.6963 -49.0202 79.7972 -43.7784 12.989 36.4296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97960 CPU: 256.45, 0.00255291/step Wall: 256.45, 0.00255291/step, 0.000312022 hours remaining, 204.160156 MB of memory in use. ENERGY: 97960 505.0489 1500.9674 1828.3982 89.3142 -237808.8659 23490.9905 100.6388 0.0000 25106.5763 -185186.9315 217.3496 -210293.5078 -185105.3927 217.1947 69.1788 105.4262 534215.6346 25.3396 25.5804 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES PRESSURE: 98000 -170.499 -10.6063 -31.8101 42.1431 83.479 -154.914 -198.345 -196.207 -78.8316 GPRESSURE: 98000 -89.984 33.3856 11.7019 -4.19826 82.108 -181.176 -214.143 -137.91 -44.5132 PRESSAVG: 98000 -30.3936 -64.1572 -63.6304 11.3916 -9.86275 -0.476163 -173.304 -43.6912 41.9842 GPRESSAVG: 98000 -27.4165 -58.5705 -60.9828 7.64433 -18.8795 8.08419 -176.408 -43.2128 47.7013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98000 CPU: 256.58, 0.00323463/step Wall: 256.58, 0.00323463/step, 0.000359403 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98000 503.6264 1501.9639 1829.5954 80.4844 -237456.9307 23268.3119 95.7285 0.0000 25044.2730 -185132.9472 216.8102 -210177.2202 -185059.1069 217.0809 -55.2838 -17.4631 534744.9768 0.5760 0.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98040 8.73112 87.8046 -143.931 134.244 59.6588 -97.9418 -347.727 -131.714 126.757 GPRESSURE: 98040 49.76 63.1421 -193.32 70.4749 81.4945 -130.98 -365.202 -63.6071 182.446 PRESSAVG: 98040 -18.9131 29.7931 -113.102 75.4545 16.4162 -64.1406 -302.898 -100.392 -41.1067 GPRESSAVG: 98040 -24.5077 22.9663 -124.384 85.6079 22.8881 -80.4397 -293.825 -90.1442 -41.4991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98040 CPU: 256.689, 0.00273273/step Wall: 256.689, 0.00273273/step, 0.000273273 hours remaining, 204.160156 MB of memory in use. ENERGY: 98040 488.7129 1500.9451 1835.5925 86.4999 -237804.8933 23559.8010 96.9246 0.0000 25166.7434 -185069.6740 217.8704 -210236.4174 -184998.7559 217.7168 65.0488 104.5669 535011.1682 -14.5345 -14.3729 PRESSURE: 98080 -234.071 107.761 44.5668 145.999 -68.1623 8.56365 -118.746 39.6845 -229.33 GPRESSURE: 98080 -205.663 77.3808 168.397 99.1493 -29.085 -106.453 -157.629 120.872 -191.997 PRESSAVG: 98080 -8.40855 -21.9498 -81.9403 34.9502 55.1097 -14.1723 -269.077 -21.4416 44.2161 GPRESSAVG: 98080 -2.64872 -18.2349 -76.2035 31.7362 51.6259 -10.3355 -271.738 -27.6369 43.1022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98080 CPU: 256.791, 0.00255597/step Wall: 256.791, 0.00255597/step, 0.000227197 hours remaining, 204.160156 MB of memory in use. ENERGY: 98080 530.0277 1519.4317 1825.7257 86.3682 -237706.5822 23362.9349 92.1380 0.0000 25262.2464 -185027.7097 218.6972 -210289.9560 -184950.1252 218.0174 -177.1880 -142.2484 535344.8341 30.3058 30.6931 PRESSURE: 98120 -51.5574 -65.0542 -12.6968 -46.153 -314.685 -24.3271 -87.9527 33.5927 113.952 GPRESSURE: 98120 -9.37219 -1.58155 -89.4693 -61.5789 -264.953 -143.234 -100.11 84.3437 139.643 PRESSAVG: 98120 -15.0216 47.8087 10.2924 67.8899 -72.1448 17.4675 -102.267 68.5284 36.1578 GPRESSAVG: 98120 -15.0698 48.0042 6.81239 67.5419 -67.4497 11.1946 -108.46 66.1802 32.2702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98120 CPU: 256.893, 0.00254462/step Wall: 256.893, 0.00254462/step, 0.000197915 hours remaining, 204.160156 MB of memory in use. ENERGY: 98120 497.3625 1487.2713 1831.8661 80.5615 -237678.1039 23522.9630 96.6794 0.0000 25185.1170 -184976.2832 218.0295 -210161.4002 -184898.7996 217.9872 -84.0969 -44.8943 535631.6133 -17.0028 -16.7498 PRESSURE: 98160 -146.515 -59.0725 -47.9136 4.6993 61.534 43.3752 -53.2179 47.4095 -93.7109 GPRESSURE: 98160 -138.028 -15.7458 50.697 -104.236 108.149 5.83998 -129.456 126.575 -42.5986 PRESSAVG: 98160 -92.0744 -47.5206 6.198 -9.74603 110.078 -0.572252 -33.8086 37.5993 50.8081 GPRESSAVG: 98160 -93.3244 -48.7482 11.0904 -7.47586 109.256 2.53936 -29.9709 32.9748 53.6649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98160 CPU: 256.995, 0.00254868/step Wall: 256.995, 0.00254868/step, 0.000169912 hours remaining, 204.160156 MB of memory in use. ENERGY: 98160 468.5367 1519.3011 1836.4069 74.0408 -237598.5448 23426.8094 94.6426 0.0000 25124.3614 -185054.4459 217.5035 -210178.8074 -184978.8330 218.3594 -59.5641 -24.1592 536291.4508 22.9370 23.1990 PRESSURE: 98200 86.826 62.0452 206.97 88.048 142.433 216.181 266.925 177.957 30.2716 GPRESSURE: 98200 135.626 -34.8251 201.341 126.096 156.116 126.655 168.966 234.069 79.5992 PRESSAVG: 98200 13.0776 -27.7883 27.4912 24.7667 39.9968 117.641 50.1496 87.3219 -88.3426 GPRESSAVG: 98200 10.4881 -31.0609 20.1849 22.563 39.0109 121.804 51.2111 90.476 -84.9603 TIMING: 98200 CPU: 257.097, 0.00255666/step Wall: 257.097, 0.00255666/step, 0.000142037 hours remaining, 204.160156 MB of memory in use. ENERGY: 98200 491.1566 1477.2012 1819.9968 86.5138 -237771.0792 23616.8731 91.4578 0.0000 25141.0890 -185046.7909 217.6483 -210187.8799 -184976.0947 217.7185 86.5102 123.7806 535522.0920 -11.7560 -11.8204 PRESSURE: 98240 -137.932 5.13413 -103.842 -14.4889 -318.38 60.4921 -59.9533 42.9504 -88.626 GPRESSURE: 98240 -121.186 15.5768 -121.455 8.92771 -247.398 30.3021 -70.9661 141.292 -59.6198 PRESSAVG: 98240 35.5633 49.7723 -10.5819 48.2286 -28.2157 80.1082 46.9198 52.4344 28.5336 GPRESSAVG: 98240 38.1457 58.0574 -13.9543 46.5392 -30.6084 86.6705 52.2512 54.6822 28.4146 TIMING: 98240 CPU: 257.2, 0.002574/step Wall: 257.2, 0.002574/step, 0.0001144 hours remaining, 204.160156 MB of memory in use. ENERGY: 98240 496.2617 1474.8042 1836.2673 90.2361 -237478.9381 23321.1220 92.3829 0.0000 25138.3971 -185029.4669 217.6250 -210167.8640 -184953.8484 217.8621 -181.6462 -142.7344 535716.8954 11.9604 11.9839 PRESSURE: 98280 -94.9532 94.7926 -69.6599 25.9044 241.97 -16.1144 -45.4863 -19.8516 58.3947 GPRESSURE: 98280 -19.3961 100.7 -41.3559 26.4429 267.858 -61.925 -56.9553 -73.1767 80.4854 PRESSAVG: 98280 -68.8106 60.013 31.0541 33.4996 10.4958 -42.6232 61.5568 -56.6861 58.6691 GPRESSAVG: 98280 -66.0111 53.6558 40.076 37.8391 13.8079 -40.406 56.6978 -59.9922 52.2508 TIMING: 98280 CPU: 257.302, 0.00255122/step Wall: 257.302, 0.00255122/step, 8.50406e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 98280 488.5946 1486.6514 1828.9911 83.7222 -237730.5707 23541.1367 96.3540 0.0000 25201.8866 -185003.2340 218.1747 -210205.1206 -184930.4584 217.8710 68.4705 109.6492 534602.6415 0.1181 0.0159 PRESSURE: 98320 -65.2876 96.2841 188.642 -18.5454 -274.9 27.8553 165.105 4.52532 -54.308 GPRESSURE: 98320 -32.5001 108.608 162.757 58.2799 -231.276 49.9547 161.355 16.6819 -27.6205 PRESSAVG: 98320 -2.73982 25.7208 78.9995 -71.7796 4.51757 31.9911 65.4847 22.7712 74.6096 GPRESSAVG: 98320 -5.62768 22.4494 65.5318 -64.5176 3.63046 30.7941 65.9897 23.4961 77.3326 TIMING: 98320 CPU: 257.405, 0.00257637/step Wall: 257.405, 0.00257637/step, 5.72526e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 98320 488.3765 1493.6784 1814.0997 87.2647 -237418.2601 23291.6571 109.6097 0.0000 25169.7316 -184963.8425 217.8963 -210133.5740 -184887.8825 218.1398 -131.4984 -97.1323 535119.6781 25.4625 25.1118 PRESSURE: 98360 128.914 140.373 -8.12678 62.0331 94.9081 164.879 -16.5597 137.71 40.0908 GPRESSURE: 98360 165.016 100.531 -54.5802 64.3227 156.767 207.243 -13.5554 58.0068 54.9724 PRESSAVG: 98360 -94.5818 116.002 -23.8378 -3.06956 156.304 6.08046 -46.3323 -14.666 -46.6978 GPRESSAVG: 98360 -95.347 120.082 -20.7515 -16.7871 159.752 4.99399 -48.4818 -16.9673 -48.5817 TIMING: 98360 CPU: 257.508, 0.00256866/step Wall: 257.508, 0.00256866/step, 2.85407e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 98360 486.7647 1530.4783 1825.2385 83.3225 -237861.0217 23621.8648 107.2225 0.0000 25229.9875 -184976.1429 218.4179 -210206.1305 -184906.7802 218.3030 87.9711 125.5854 533840.1227 5.0081 5.2744 PRESSURE: 98400 -268.819 -85.6162 235.263 -95.6604 -77.524 66.7458 261.999 68.303 -253.165 GPRESSURE: 98400 -281.403 26.1389 276.207 -99.7692 5.06066 79.2424 282.235 41.6863 -204.855 PRESSAVG: 98400 107.933 64.3532 146.097 28.4592 53.5576 -5.14274 152.589 -11.9187 -115.049 GPRESSAVG: 98400 109.663 66.4268 148.823 30.7089 48.3713 -11.0612 151.966 -15.016 -111.532 TIMING: 98400 CPU: 257.611, 0.00256246/step Wall: 257.611, 0.00256246/step, 0 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98400 473.3878 1481.3667 1851.3533 80.5293 -237030.6765 22966.1709 105.1933 0.0000 25139.1086 -184933.5666 217.6312 -210072.6752 -184860.8415 218.4611 -199.8360 -160.3992 535038.6678 15.4805 15.5008 TCL: Setting parameter langevintemp to 223 TCL: Setting parameter langevinpistontemp to 223 TCL: Running for 600 steps PRESSURE: 98400 -264.334 -85.7787 237.417 -95.8231 -77.654 64.5653 264.154 66.1226 -244.903 GPRESSURE: 98400 -282.013 25.8977 276.74 -100.011 4.70568 79.1345 282.768 41.5786 -204.428 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 473.3878 1481.3667 1851.3533 80.5293 -237030.6773 22966.1710 105.1933 0.0000 25138.3450 -184934.3310 217.6246 -210072.6760 -184860.1598 217.6246 -195.6302 -160.5786 535038.6678 -195.6302 -160.5786 PRESSURE: 98440 -166.109 -11.2604 -3.34512 -28.0817 -62.1271 -16.6444 -32.8033 -51.5727 -74.5102 GPRESSURE: 98440 -141.983 -48.0326 11.8624 -87.3657 6.93698 -5.09509 -47.2734 13.1264 -37.8732 PRESSAVG: 98440 -48.562 -36.1129 27.5669 -44.047 -18.1563 121.062 33.4758 101.411 44.5896 GPRESSAVG: 98440 -55.5228 -43.331 21.2711 -42.4753 -15.985 123.996 39.7126 100.242 49.9113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98440 CPU: 257.719, 0.00256138/step Wall: 257.719, 0.00256138/step, 0.000398436 hours remaining, 204.160156 MB of memory in use. ENERGY: 98440 487.7619 1477.4369 1836.6654 78.3021 -237185.5639 23049.6952 100.6688 0.0000 25263.2614 -184891.7722 218.7060 -210155.0336 -184817.9076 218.3555 -100.9154 -57.6398 535040.7840 -7.3762 -7.1988 PRESSURE: 98480 101.181 62.3881 167.148 -14.2151 -113.314 -141.123 152.108 -170.501 -53.637 GPRESSURE: 98480 127.237 53.9898 131.633 2.91891 -50.8043 -58.7484 213.317 -202.632 -17.3807 PRESSAVG: 98480 -24.1572 0.833299 117.381 -53.1692 107.601 -39.1424 96.1403 -72.4819 7.21845 GPRESSAVG: 98480 -18.8184 -4.8233 125.882 -50.6237 104.979 -36.828 89.5404 -71.785 4.90424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98480 CPU: 257.822, 0.00257531/step Wall: 257.822, 0.00257531/step, 0.00037199 hours remaining, 204.160156 MB of memory in use. ENERGY: 98480 503.3963 1488.5205 1853.8742 78.9895 -237326.5077 23303.2128 97.6767 0.0000 25131.0788 -184869.7589 217.5617 -210000.8377 -184791.6091 218.2978 -21.9236 19.6840 535637.6215 30.2206 30.3549 PRESSURE: 98520 -179.667 36.2348 141.587 -25.5286 49.7358 129.533 103.969 133.39 -86.1047 GPRESSURE: 98520 -119.843 3.4138 173.936 -13.3192 54.0991 114.949 98.6741 141.183 -39.9425 PRESSAVG: 98520 -58.0996 98.0022 126.597 31.76 36.8415 15.9144 107.12 2.41852 -29.5208 GPRESSAVG: 98520 -62.9724 103.567 127.135 37.3922 40.8043 20.5676 107.371 0.646816 -29.7897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98520 CPU: 257.924, 0.00255816/step Wall: 257.924, 0.00255816/step, 0.000341088 hours remaining, 204.160156 MB of memory in use. ENERGY: 98520 505.3733 1534.6765 1825.0470 81.4829 -237398.9381 23435.8543 104.0357 0.0000 25121.2081 -184791.2603 217.4762 -209912.4685 -184717.2878 218.3623 -72.0118 -35.2289 535934.2270 -16.9263 -17.3192 PRESSURE: 98560 212.752 91.3019 -57.2784 38.9359 126.981 149.986 -70.3399 194.878 111.272 GPRESSURE: 98560 240.815 36.6193 -6.61885 122.185 143.619 81.5372 -93.5348 216.473 168.835 PRESSAVG: 98560 28.6355 77.6295 37.6796 14.8 103.638 38.0816 22.6686 63.1933 -4.03805 GPRESSAVG: 98560 33.2021 76.5956 33.094 17.1083 99.3134 32.5201 21.8327 63.5664 -4.61666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98560 CPU: 258.027, 0.00256836/step Wall: 258.027, 0.00256836/step, 0.000313911 hours remaining, 204.160156 MB of memory in use. ENERGY: 98560 508.2150 1517.8583 1832.3667 81.4233 -237707.4812 23569.5588 101.7469 0.0000 25332.1501 -184764.1620 219.3024 -210096.3121 -184693.8357 219.0321 150.3351 184.4231 534904.7004 42.7453 42.6329 PRESSURE: 98600 54.6676 91.6393 142.087 66.5005 -11.5091 -86.0261 104.575 -21.6158 -8.617 GPRESSURE: 98600 79.2571 91.9403 155.484 133.175 74.4326 -213.307 37.3075 95.6245 -16.9141 PRESSAVG: 98600 -71.4269 50.2162 114.061 24.9622 19.0433 7.74188 77.8464 65.4913 81.1752 GPRESSAVG: 98600 -70.6676 52.2347 114.7 24.4723 24.0272 4.68274 80.4542 76.5694 74.1531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98600 CPU: 258.129, 0.0025525/step Wall: 258.129, 0.0025525/step, 0.000283611 hours remaining, 204.160156 MB of memory in use. ENERGY: 98600 472.1295 1522.7619 1844.2862 87.8761 -237499.0518 23517.1815 97.5926 0.0000 25180.2448 -184776.9792 217.9873 -209957.2240 -184700.7926 218.7574 11.5138 45.5918 535849.2451 9.5972 9.1709 PRESSURE: 98640 94.3979 -160.33 -129.642 -158.607 1.00299 -126.898 -113.008 -76.5511 96.8608 GPRESSURE: 98640 66.6048 -154.818 -128.624 -179.011 46.4628 -195.07 -109.818 -63.4789 174.772 PRESSAVG: 98640 -3.66496 -115.261 -29.7755 -122.396 0.683298 -80.6483 -34.7134 -25.6737 37.3988 GPRESSAVG: 98640 -1.66473 -113.459 -28.4435 -131.251 -0.470287 -81.7735 -32.9712 -28.418 37.4725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98640 CPU: 258.232, 0.00256128/step Wall: 258.232, 0.00256128/step, 0.000256128 hours remaining, 204.160156 MB of memory in use. ENERGY: 98640 454.7638 1516.8917 1832.2059 74.9819 -237495.9121 23424.3431 96.5587 0.0000 25337.6364 -184758.5305 219.3499 -210096.1669 -184687.3130 218.5090 64.0872 95.9466 535702.0051 11.4724 11.7792 PRESSURE: 98680 -2.28287 -74.726 -106.752 -37.3211 -252.958 -49.7174 -89.1907 -39.1675 -180.262 GPRESSURE: 98680 18.7788 -43.993 -152.977 -62.1707 -180.174 -136.462 -50.5981 -20.1278 -162.14 PRESSAVG: 98680 75.1521 -18.2131 -59.4863 -1.6043 -120.555 73.7697 -43.007 110.97 -42.9331 GPRESSAVG: 98680 74.4908 -17.5336 -55.7268 -4.98931 -121.938 76.5801 -50.0453 107.451 -41.0234 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98680 CPU: 258.334, 0.00256792/step Wall: 258.334, 0.00256792/step, 0.00022826 hours remaining, 204.160156 MB of memory in use. ENERGY: 98680 477.1806 1470.2124 1834.6324 79.4633 -237084.4136 23136.1395 96.6998 0.0000 25227.4094 -184762.6762 218.3956 -209990.0855 -184692.2626 218.6165 -145.1677 -107.8451 537025.2465 -29.4452 -29.4901 PRESSURE: 98720 203.613 -45.7485 -163.24 1.82073 95.9172 18.3953 -256.861 -24.103 6.54277 GPRESSURE: 98720 208.515 2.95068 -129.246 -87.4683 164.463 -55.3703 -203.508 -73.4698 41.7764 PRESSAVG: 98720 -59.6187 -68.329 -46.0413 -27.1255 0.659678 -51.2513 -72.5576 -73.3078 47.1132 GPRESSAVG: 98720 -64.7792 -81.2519 -51.7291 -20.3168 -0.274306 -51.3967 -69.3869 -67.8978 53.6778 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98720 CPU: 258.437, 0.0025548/step Wall: 258.437, 0.0025548/step, 0.000198707 hours remaining, 204.160156 MB of memory in use. ENERGY: 98720 491.8522 1486.4726 1858.1929 82.4729 -237524.6028 23573.3614 95.3977 0.0000 25274.3542 -184662.4988 218.8020 -209936.8530 -184593.0333 218.5306 102.0245 138.2516 535935.6272 -3.9486 -3.7919 PRESSURE: 98760 -168.539 -54.746 -38.8259 7.07718 -191.371 166.419 -166.991 119.825 -234.377 GPRESSURE: 98760 -110.71 4.65636 -2.11239 -18.5338 -128.528 167.886 -173.13 64.8606 -248.023 PRESSAVG: 98760 128.223 -77.5896 3.86364 -22.2026 -112.53 158.26 -113.286 110.659 -17.211 GPRESSAVG: 98760 131.174 -71.9554 8.91631 -24.1933 -107.598 151.569 -114.25 109.477 -25.2702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98760 CPU: 258.538, 0.00254662/step Wall: 258.538, 0.00254662/step, 0.000169775 hours remaining, 204.160156 MB of memory in use. ENERGY: 98760 518.1919 1481.6684 1841.9691 81.2972 -237087.7916 23201.6605 105.6033 0.0000 25222.7377 -184634.6634 218.3552 -209857.4012 -184561.0144 218.9269 -198.0956 -162.4202 537456.0982 -0.5062 -0.5650 PRESSURE: 98800 65.4901 -91.6994 -135.115 -55.7129 -260.878 30.5535 -247.876 -30.6222 84.2123 GPRESSURE: 98800 105.68 -71.188 -119.432 -37.2347 -185.8 -17.4102 -162.09 17.4791 70.1557 PRESSAVG: 98800 120.577 -117.187 43.6465 -74.0422 -120.705 76.7073 -89.2758 25.1403 30.0933 GPRESSAVG: 98800 119.343 -111.743 45.8896 -77.7997 -123.005 86.2399 -88.3647 14.257 34.0188 TIMING: 98800 CPU: 258.641, 0.00255679/step Wall: 258.641, 0.00255679/step, 0.000142044 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98800 528.0437 1479.8036 1840.8846 75.5936 -237407.2937 23416.4777 96.6951 0.0000 25340.9655 -184628.8299 219.3787 -209969.7954 -184553.4426 219.4655 -37.0585 -3.3213 535929.3967 9.9887 10.1190 PRESSURE: 98840 -183.464 -32.1816 -187.076 19.3712 125.645 1.0652 -315.624 -12.0803 111.24 GPRESSURE: 98840 -71.6117 52.3117 -140.535 -78.8422 104.854 63.2329 -358.269 -20.2791 120.192 PRESSAVG: 98840 -31.8912 14.9612 -142.277 60.1893 -9.61464 -0.460628 -259.454 -37.6532 38.9889 GPRESSAVG: 98840 -32.0843 11.697 -139.65 58.5363 -10.9752 -3.85907 -267.847 -28.8074 39.5331 TIMING: 98840 CPU: 258.743, 0.00256061/step Wall: 258.743, 0.00256061/step, 0.000113805 hours remaining, 204.160156 MB of memory in use. ENERGY: 98840 521.4346 1509.0147 1828.5284 78.8494 -237249.4247 23238.9937 101.6341 0.0000 25407.3148 -184563.6551 219.9531 -209970.9698 -184493.2253 219.7586 17.8068 51.1447 536015.3240 -0.8390 -1.1755 PRESSURE: 98880 -6.38023 38.3983 -7.44151 97.9097 -119.446 95.3504 -44.2096 119.362 -21.1508 GPRESSURE: 98880 40.8973 94.067 -38.7066 5.65636 -112.725 40.6584 -5.87821 133.851 32.0549 PRESSAVG: 98880 -10.9401 7.74151 -66.5272 72.8946 -108.408 68.9515 -149.232 77.0186 17.4436 GPRESSAVG: 98880 -6.69892 13.4713 -77.3468 81.3627 -109.841 69.6065 -136.446 74.1628 14.4219 TIMING: 98880 CPU: 258.846, 0.00256241/step Wall: 258.846, 0.00256241/step, 8.54137e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 98880 500.4285 1502.5775 1850.1854 73.3281 -237388.5147 23433.2662 103.5660 0.0000 25353.3688 -184571.7944 219.4861 -209925.1631 -184499.1903 219.1475 -48.9922 -13.2576 536223.8981 -33.9682 -34.0394 PRESSURE: 98920 128.195 -18.3094 -73.6362 -53.4414 6.21071 82.3855 -84.5923 108.396 -9.79236 GPRESSURE: 98920 218.22 -9.72415 -48.1586 -61.5388 11.1052 180.959 -115.298 50.9084 5.19591 PRESSAVG: 98920 121.783 39.9347 23.2115 52.181 34.6166 2.32633 4.72488 28.5457 -29.0504 GPRESSAVG: 98920 116.985 41.8569 30.9346 45.7973 40.2843 0.40781 -2.7716 27.4405 -28.7813 TIMING: 98920 CPU: 258.948, 0.00256974/step Wall: 258.948, 0.00256974/step, 5.71054e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 98920 531.9351 1498.6287 1847.9603 87.0419 -237241.2656 23411.3812 88.5201 0.0000 25223.6390 -184552.1593 218.3630 -209775.7982 -184474.5735 218.7154 41.5379 78.1737 535397.2483 42.4496 42.8293 PRESSURE: 98960 6.91166 114.681 -93.0695 46.0047 -261.43 -6.07109 -106.26 -2.83887 20.8745 GPRESSURE: 98960 35.0515 152.907 -196.046 47.4059 -265.211 15.1807 -78.6264 -28.2414 92.1717 PRESSAVG: 98960 58.0853 8.45373 -77.1882 -49.9917 -29.8565 46.9524 -80.2806 66.2978 33.0617 GPRESSAVG: 98960 56.2472 7.87459 -86.2816 -43.6432 -31.5811 46.4665 -69.2143 68.4319 37.1155 TIMING: 98960 CPU: 259.051, 0.00256832/step Wall: 259.051, 0.00256832/step, 2.85369e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 98960 510.3868 1504.8179 1842.8629 77.5049 -237236.1996 23365.5773 97.0892 0.0000 25307.9217 -184530.0391 219.0926 -209837.9608 -184457.8496 219.0846 -77.8813 -45.9958 536089.7173 20.4302 20.5939 WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES PRESSURE: 99000 -283.277 77.0564 -72.7452 -2.01957 -196.135 -18.0493 -101.741 -36.3487 56.7142 GPRESSURE: 99000 -228.626 74.9818 -55.0034 -31.1587 -172.883 2.92627 -133.742 6.80051 87.9148 PRESSAVG: 99000 -118.473 33.8589 -38.8977 -36.9291 -37.6053 38.6896 -69.0899 26.8403 121.679 GPRESSAVG: 99000 -117.09 31.7176 -32.77 -40.3763 -39.3223 37.5123 -75.1529 25.4904 121.276 TIMING: 99000 CPU: 259.173, 0.00303504/step Wall: 259.173, 0.00303504/step, 0 hours remaining, 204.160156 MB of memory in use. ENERGY: 99000 498.9891 1508.3797 1841.3627 82.6214 -237238.7276 23309.3632 103.7835 0.0000 25407.6360 -184486.5921 219.9559 -209894.2281 -184405.4832 219.3460 -140.8993 -104.5315 536324.9707 -11.4662 -11.7122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 TCL: Setting parameter langevintemp to 224 TCL: Setting parameter langevinpistontemp to 224 TCL: Running for 600 steps PRESSURE: 99000 -282.003 78.746 -74.4805 -0.329908 -191.921 -21.2488 -103.476 -39.5483 56.5577 GPRESSURE: 99000 -227.615 74.8558 -56.2311 -31.2847 -172.974 2.08509 -134.97 5.9592 88.5485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 99000 498.9891 1508.3797 1841.3627 82.6214 -237238.7273 23309.3632 103.7835 0.0000 25406.8739 -184487.3538 219.9493 -209894.2278 -184412.9513 219.9493 -139.1220 -104.0134 536324.9707 -139.1220 -104.0134 PRESSURE: 99040 -6.62833 -148.011 56.8782 -189.98 -90.0744 143.124 -47.8143 115.513 -196.594 GPRESSURE: 99040 46.6308 -79.1975 33.0967 -174.793 -62.6963 156.683 -95.9375 166.357 -182.272 PRESSAVG: 99040 -51.6967 -29.9627 -0.77038 -98.9352 67.1597 75.5292 -64.6903 52.3138 28.3159 GPRESSAVG: 99040 -50.3961 -25.6554 3.04097 -94.6672 66.953 72.8244 -66.4732 53.921 27.6501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99040 CPU: 259.283, 0.00256475/step Wall: 259.283, 0.00256475/step, 0.000398961 hours remaining, 204.160156 MB of memory in use. ENERGY: 99040 498.0921 1482.5705 1867.1625 77.7482 -237111.8764 23357.4127 99.4020 0.0000 25216.8158 -184512.6725 218.3039 -209729.4883 -184432.4041 219.2124 -97.7656 -66.1125 536620.3379 14.5930 14.7357 PRESSURE: 99080 342.994 -178.243 -180.452 -210.599 242.629 166.235 -291.389 136.182 82.0924 GPRESSURE: 99080 415.67 -130.362 -226.308 -235.576 250.239 171.504 -293.607 71.5264 111.746 PRESSAVG: 99080 23.4372 -25.9987 -72.4372 -59.7445 68.5095 74.0332 -196.785 51.8833 -119.481 GPRESSAVG: 99080 24.1874 -31.3515 -78.7047 -56.8868 67.7749 76.1634 -193.362 52.6301 -119.458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99080 CPU: 259.386, 0.00256441/step Wall: 259.386, 0.00256441/step, 0.000370414 hours remaining, 204.160156 MB of memory in use. ENERGY: 99080 519.4564 1522.7945 1856.6572 87.5988 -237555.0635 23650.3472 100.6315 0.0000 25275.1785 -184542.3995 218.8092 -209817.5780 -184467.5638 219.5868 222.5719 259.2183 535331.4175 -9.1782 -9.1653 PRESSURE: 99120 -138.799 39.2949 35.039 -42.2436 31.7302 116.47 -21.1978 93.1193 33.9152 GPRESSURE: 99120 -76.7531 92.0779 62.8811 -52.997 36.2877 133.223 -38.9454 -20.7202 81.2452 PRESSAVG: 99120 40.4882 40.1588 -51.3406 -18.769 44.3551 96.5841 -126.51 62.3664 -66.8589 GPRESSAVG: 99120 44.886 39.7811 -45.1819 -23.7947 49.2467 101.266 -130.649 62.5942 -76.3663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99120 CPU: 259.488, 0.00255814/step Wall: 259.488, 0.00255814/step, 0.000341085 hours remaining, 204.160156 MB of memory in use. ENERGY: 99120 527.8402 1491.6353 1858.1049 81.8674 -237561.8073 23380.2396 101.0332 0.0000 25604.4864 -184516.6004 221.6600 -210121.0867 -184444.9780 220.1403 -24.3844 13.5933 535174.9778 5.9948 5.9221 PRESSURE: 99160 -166.579 26.7967 -15.7246 -77.5762 -84.6808 107.032 -10.2866 108.972 62.0049 GPRESSURE: 99160 -175.119 64.4498 10.2574 -82.3264 -24.3862 84.0913 -27.4076 165 113.505 PRESSAVG: 99160 59.8795 -42.5574 6.34796 -139.794 -73.2896 249.574 -26.3105 239.15 38.01 GPRESSAVG: 99160 60.5831 -51.3851 7.0064 -131.616 -81.8111 253.695 -27.6986 235.083 46.1697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99160 CPU: 259.591, 0.00256882/step Wall: 259.591, 0.00256882/step, 0.000313967 hours remaining, 204.160156 MB of memory in use. ENERGY: 99160 472.7686 1489.7273 1848.3135 85.7136 -237123.9292 23148.2242 101.1604 0.0000 25463.8674 -184514.1543 220.4427 -209978.0216 -184442.2706 220.3855 -63.0849 -28.6668 535909.6735 8.2000 8.3139 PRESSURE: 99200 -16.3047 -13.2906 3.73951 -90.5795 -68.4827 52.561 62.2541 98.4356 13.288 GPRESSURE: 99200 -1.44157 -20.3814 76.6319 -15.0869 -39.9681 13.4637 95.4803 157.934 83.8339 PRESSAVG: 99200 -7.85992 2.24173 -31.6704 -93.0786 -61.1451 89.1604 6.00987 111.957 31.8808 GPRESSAVG: 99200 -12.637 11.0141 -32.9534 -108.989 -62.773 86.4369 7.06548 110.764 37.4323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99200 CPU: 259.693, 0.00256606/step Wall: 259.693, 0.00256606/step, 0.000285118 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99200 516.0574 1494.9943 1830.9951 81.5850 -237036.3046 23296.1944 95.3291 0.0000 25325.6803 -184395.4689 219.2464 -209721.1492 -184320.4699 219.6675 -23.8331 14.1414 535580.8689 -12.3747 -12.6592 PRESSURE: 99240 -78.3074 -92.4019 -39.7342 -167.299 -371.169 92.4995 11.9025 152.572 -360.472 GPRESSURE: 99240 -24.4577 -105.137 -53.6482 -169.666 -382.93 -60.7124 23.9822 146.39 -292.072 PRESSAVG: 99240 39.8211 2.57966 26.3908 -58.053 -101.95 51.9986 86.3624 113.677 59.2364 GPRESSAVG: 99240 45.003 2.07181 20.7457 -51.2584 -103.117 47.0318 90.3232 110.036 53.4361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99240 CPU: 259.796, 0.00257209/step Wall: 259.796, 0.00257209/step, 0.000257209 hours remaining, 204.160156 MB of memory in use. ENERGY: 99240 508.3035 1545.6684 1841.5992 80.6980 -236716.4413 22839.7506 102.8264 0.0000 25385.7405 -184411.8548 219.7663 -209797.5953 -184338.9774 219.9667 -269.9828 -233.1532 536147.1562 -0.9641 -1.5592 PRESSURE: 99280 -228.75 -17.6962 55.0807 -146.667 -200.471 158.799 -1.43037 141.516 -100.731 GPRESSURE: 99280 -173.529 -52.3804 90.5069 -82.2374 -164.018 157.853 59.624 184.909 -87.0294 PRESSAVG: 99280 -47.653 -30.1734 78.0471 -143.219 -44.4358 155.188 73.7277 171.476 -13.5245 GPRESSAVG: 99280 -51.4647 -30.9401 81.9173 -144.752 -42.4782 157.29 69.8318 174.574 -11.398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99280 CPU: 259.899, 0.00257549/step Wall: 259.899, 0.00257549/step, 0.000228933 hours remaining, 204.160156 MB of memory in use. ENERGY: 99280 513.6959 1500.7105 1835.1025 82.9640 -236831.4671 23021.5714 103.4238 0.0000 25347.1953 -184426.8039 219.4326 -209773.9991 -184346.8104 219.7615 -176.6508 -141.5254 535575.7903 -35.2045 -35.1136 PRESSURE: 99320 -254.489 -63.5561 2.25433 -202.22 129.92 82.2166 -150.033 -8.52357 -104.903 GPRESSURE: 99320 -235.348 -84.8233 -3.83664 -203.845 169.011 48.1013 -131.168 6.68105 -44.9149 PRESSAVG: 99320 -139.964 7.13815 85.7061 -132.286 108.919 117.707 -27.975 62.9859 49.1587 GPRESSAVG: 99320 -144.858 7.04807 82.5858 -132.516 112.643 110.943 -21.1222 67.8219 49.0017 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99320 CPU: 260.002, 0.00258092/step Wall: 260.002, 0.00258092/step, 0.000200738 hours remaining, 204.160156 MB of memory in use. ENERGY: 99320 502.8874 1495.7548 1842.8767 89.6128 -237037.9671 23294.9962 109.7388 0.0000 25310.1353 -184391.9650 219.1118 -209702.1003 -184316.7261 219.3035 -76.4908 -37.0841 534632.7381 6.0379 5.5956 PRESSURE: 99360 -219.796 -61.6251 -127.081 -158.254 -84.5801 72.4483 -300.056 -18.569 -57.1777 GPRESSURE: 99360 -154.268 -80.6179 -154.519 -145.712 -37.3804 122.639 -321.884 -0.952804 -59.2984 PRESSAVG: 99360 -168.659 -38.9238 -9.73523 -155.907 43.1436 103.18 -174.665 9.39374 82.1941 GPRESSAVG: 99360 -170.666 -32.0777 -15.2024 -157.927 44.0148 112.511 -176.081 7.71992 83.7448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99360 CPU: 260.105, 0.00255779/step Wall: 260.105, 0.00255779/step, 0.000170519 hours remaining, 204.160156 MB of memory in use. ENERGY: 99360 528.5955 1483.7136 1834.6827 95.6667 -236929.3626 23134.6058 113.1748 0.0000 25416.2785 -184322.6451 220.0307 -209738.9236 -184247.0814 219.5319 -120.5178 -83.6488 535415.6617 -14.4404 -14.3020 PRESSURE: 99400 -85.8065 83.2022 -71.8227 47.6054 32.4546 102.116 -215.81 73.118 215.991 GPRESSURE: 99400 -41.3467 38.0986 -85.8395 45.34 64.2389 120.631 -206.097 39.2011 238.803 PRESSAVG: 99400 -191.122 -30.6116 15.4648 -98.271 113.946 61.0675 -149.533 2.89921 67.0014 GPRESSAVG: 99400 -186.794 -33.3542 19.051 -91.887 111.374 56.025 -153.027 -0.495035 64.0183 TIMING: 99400 CPU: 260.208, 0.00256865/step Wall: 260.208, 0.00256865/step, 0.000142703 hours remaining, 204.160156 MB of memory in use. ENERGY: 99400 526.1288 1499.4842 1844.5716 82.4816 -237087.1892 23312.6603 101.8852 0.0000 25462.2669 -184257.7106 220.4288 -209719.9775 -184185.3089 220.1341 54.2130 87.2318 534945.3111 -3.3915 -3.8006 PRESSURE: 99440 -213.149 -179.408 49.6827 -177.59 -9.63126 42.228 -30.2974 12.0973 -115.066 GPRESSURE: 99440 -192.058 -182.633 64.4465 -162.697 5.46775 122.386 -82.5361 -176.913 -36.3522 PRESSAVG: 99440 -36.3885 -17.2053 49.547 -29.7703 67.5235 28.5012 -51.317 0.264421 28.3714 GPRESSAVG: 99440 -32.3615 -22.8151 52.1167 -34.7258 63.7028 30.1516 -52.146 1.05221 26.8764 TIMING: 99440 CPU: 260.31, 0.00256626/step Wall: 260.31, 0.00256626/step, 0.000114056 hours remaining, 204.160156 MB of memory in use. ENERGY: 99440 526.2488 1490.4351 1843.1170 78.4782 -236764.2993 23142.9272 95.4792 0.0000 25391.9171 -184195.6967 219.8198 -209587.6138 -184126.6862 219.9735 -112.6156 -74.3140 535645.1867 19.8354 19.4059 PRESSURE: 99480 1.93451 49.5688 -81.4833 75.867 138.832 -138.093 -127.411 -122.946 -289.104 GPRESSURE: 99480 -7.85001 73.5097 -133.848 95.9298 133.945 -27.442 -52.6754 -154.714 -167.577 PRESSAVG: 99480 -155.635 10.8609 -71.9839 12.1732 55.8388 79.7697 -146.867 71.3617 63.5394 GPRESSAVG: 99480 -160.741 11.9285 -73.4501 22.4699 61.7862 77.4975 -141 66.9998 63.0009 TIMING: 99480 CPU: 260.413, 0.0025672/step Wall: 260.413, 0.0025672/step, 8.55735e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 99480 496.7188 1523.4703 1846.5142 87.2012 -236793.5307 23159.4585 95.1790 0.0000 25501.6457 -184083.3430 220.7697 -209584.9887 -184003.8078 220.5774 -49.4458 -13.8274 535103.0217 -12.0857 -11.9847 PRESSURE: 99520 55.1766 -173.269 86.3411 -190.514 -220.095 119.838 76.3143 198.432 7.63379 GPRESSURE: 99520 36.5614 -153.996 58.2751 -157.239 -178.949 150.902 63.2062 114.223 101.43 PRESSAVG: 99520 167.859 -43.6104 -104.038 -36.9899 43.2181 -11.2289 -130.618 38.8452 -42.9565 GPRESSAVG: 99520 169.599 -42.4379 -105.511 -41.5059 42.0421 -18.8832 -128.978 44.2218 -42.8411 TIMING: 99520 CPU: 260.516, 0.00257464/step Wall: 260.516, 0.00257464/step, 5.72143e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 99520 523.9505 1472.0727 1870.9193 91.0891 -236820.7989 23197.4286 102.0778 0.0000 25429.9367 -184133.3243 220.1489 -209563.2610 -184058.0956 220.5761 -52.4282 -13.6524 535159.1213 56.0401 56.2666 PRESSURE: 99560 -172.613 2.60042 141.869 -40.4238 -38.4527 -42.1689 93.6432 62.5414 -59.5752 GPRESSURE: 99560 -135.691 9.13031 231.6 -34.8933 -24.5653 60.6903 59.209 57.3731 -8.96681 PRESSAVG: 99560 -29.1228 -62.2265 74.7898 -92.621 -74.1829 116.32 56.283 219.623 42.1497 GPRESSAVG: 99560 -30.7866 -52.4717 80.1921 -96.5035 -72.4871 127.759 51.5242 216.479 40.3769 TIMING: 99560 CPU: 260.619, 0.00256961/step Wall: 260.619, 0.00256961/step, 2.85512e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 99560 488.1531 1521.0524 1844.4418 80.1659 -236796.3738 23202.2330 105.3098 0.0000 25382.6278 -184172.3899 219.7394 -209555.0177 -184101.1953 219.8900 -90.2135 -56.4077 535473.5737 -20.3854 -20.9656 PRESSURE: 99600 188.433 -167.129 -19.2953 -234.868 -286.254 25.777 -61.6611 74.5413 -64.127 GPRESSURE: 99600 215.02 -168.595 -24.426 -231.51 -247.356 58.349 -54.249 40.534 -9.14931 PRESSAVG: 99600 -43.8434 -40.0806 3.98096 -100.662 -54.0974 -10.4313 -52.8351 62.8165 27.3286 GPRESSAVG: 99600 -38.9446 -45.1117 -5.74278 -102.092 -58.8519 -6.99577 -53.6091 61.4226 26.5521 TIMING: 99600 CPU: 260.722, 0.0025723/step Wall: 260.722, 0.0025723/step, 0 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99600 518.5652 1557.0092 1831.8165 80.5399 -236770.3706 23124.5772 102.2529 0.0000 25314.2150 -184241.3946 219.1471 -209555.6096 -184165.8589 220.0925 -53.9829 -13.8284 535254.9454 -23.5374 -23.7481 TCL: Setting parameter langevintemp to 225 TCL: Setting parameter langevinpistontemp to 225 TCL: Running for 600 steps PRESSURE: 99600 187.338 -168.268 -17.6688 -236.007 -280.79 25.7402 -60.0347 74.5047 -68.0524 GPRESSURE: 99600 215.698 -168.494 -23.9706 -231.409 -247.788 58.0706 -53.7937 40.2558 -9.0539 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 518.5652 1557.0092 1831.8165 80.5399 -236770.3713 23124.5772 102.2529 0.0000 25313.4452 -184242.1652 219.1404 -209555.6104 -184169.2463 219.1404 -53.8348 -13.7145 535254.9454 -53.8348 -13.7145 PRESSURE: 99640 -145.633 -37.248 -268.374 -94.3276 114.318 99.8224 -285.111 94.3589 312.123 GPRESSURE: 99640 -61.1241 10.5037 -200.35 -75.0693 149.611 125.074 -291.724 145.809 311.771 PRESSAVG: 99640 -9.17738 -138.789 -78.141 -207.723 53.9147 20.0508 -101.102 42.7384 85.1872 GPRESSAVG: 99640 -6.14298 -141.039 -74.7288 -200.152 60.1797 13.676 -101.946 44.5832 76.641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99640 CPU: 260.83, 0.00255841/step Wall: 260.83, 0.00255841/step, 0.000397975 hours remaining, 204.160156 MB of memory in use. ENERGY: 99640 499.9556 1529.4255 1843.6628 69.0046 -237168.2357 23455.1677 105.7114 0.0000 25419.7311 -184245.5771 220.0606 -209665.3081 -184167.1300 220.7429 93.6026 133.4192 534621.1492 43.3082 43.5593 PRESSURE: 99680 113.648 -16.9982 104 2.5501 130.441 -54.6098 55.55 -53.9643 24.9008 GPRESSURE: 99680 138.069 -26.5652 84.602 100.358 149.778 -87.0308 45.9379 41.2079 89.0308 PRESSAVG: 99680 24.2975 -70.2658 -2.73227 -81.614 -46.3292 75.5024 -29.255 63.9768 21.4868 GPRESSAVG: 99680 19.2824 -76.454 -0.195825 -83.5145 -49.2393 76.1458 -31.2202 64.0813 29.8927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99680 CPU: 260.933, 0.00256733/step Wall: 260.933, 0.00256733/step, 0.000370837 hours remaining, 204.160156 MB of memory in use. ENERGY: 99680 505.4306 1483.5184 1838.2308 83.5999 -237166.0262 23447.1684 106.3735 0.0000 25469.4592 -184232.2453 220.4911 -209701.7045 -184161.2655 219.9970 89.6631 125.6260 534468.9800 -0.1817 -0.0214 PRESSURE: 99720 -137.548 100.238 30.683 104.324 84.5755 67.8913 -73.7381 80.2571 39.2777 GPRESSURE: 99720 -101.814 68.1569 32.8663 126.517 163.439 120.303 -90.9441 127.216 34.3566 PRESSAVG: 99720 -204.179 -67.0961 -58.5155 -48.7539 89.1773 -94.763 -129.521 -84.0933 162.673 GPRESSAVG: 99720 -208.45 -62.6605 -59.677 -51.3534 90.7518 -95.0754 -130.033 -82.0345 164.178 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99720 CPU: 261.035, 0.00256928/step Wall: 261.035, 0.00256928/step, 0.00034257 hours remaining, 204.160156 MB of memory in use. ENERGY: 99720 525.1144 1482.8536 1852.9203 87.6631 -237076.7836 23373.5272 101.2585 0.0000 25448.9064 -184204.5401 220.3131 -209653.4465 -184126.0777 220.2704 -4.5649 31.9940 534229.4673 15.8902 15.4932 PRESSURE: 99760 -336.382 114.249 -35.6672 143.62 92.5853 6.21391 -182.512 14.2321 -42.037 GPRESSURE: 99760 -280.518 34.5778 -42.6413 145.454 62.2948 32.82 -200.583 -23.2449 41.4829 PRESSAVG: 99760 -27.4579 -4.31615 -37.4872 5.86297 138.023 26.5025 -160.351 29.9836 -31.2001 GPRESSAVG: 99760 -24.2559 -5.4596 -31.6628 4.02464 134.804 20.4276 -162.404 36.9865 -29.5756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99760 CPU: 261.138, 0.00255693/step Wall: 261.138, 0.00255693/step, 0.000312513 hours remaining, 204.160156 MB of memory in use. ENERGY: 99760 503.3700 1490.3352 1843.5248 84.2103 -236646.3463 22946.2714 92.6116 0.0000 25598.7117 -184087.3114 221.6100 -209686.0231 -184010.7035 220.8870 -95.2779 -58.9133 535096.4546 26.4550 26.9907 PRESSURE: 99800 262.271 -122.367 92.4696 -101.716 -188.315 -86.577 -72.4319 -73.2067 161.93 GPRESSURE: 99800 310.772 -47.7863 159.528 -168.493 -136.552 6.31706 -59.8392 -25.7596 163.193 PRESSAVG: 99800 -11.6839 2.55946 -16.5894 29.6721 -56.1554 -88.8877 -185.301 -69.6528 42.8135 GPRESSAVG: 99800 -10.903 4.67156 -20.2076 21.8539 -54.6761 -75.3296 -183.022 -76.1624 40.3035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99800 CPU: 261.241, 0.00257227/step Wall: 261.241, 0.00257227/step, 0.000285808 hours remaining, 204.160156 MB of memory in use. ENERGY: 99800 508.3167 1478.0231 1847.5497 82.1685 -236857.6766 23229.2865 98.7207 0.0000 25524.4943 -184089.1170 220.9675 -209613.6113 -184015.0186 221.0082 78.6286 112.4708 534523.4175 -8.3419 -8.4252 PRESSURE: 99840 -143.281 221.426 -42.4703 269.552 -247.116 45.585 -239.315 64.9729 -165.768 GPRESSURE: 99840 -67.5674 196.404 14.4353 208.499 -242.601 25.2566 -292.818 9.21735 -150.502 PRESSAVG: 99840 85.3862 29.1587 23.7004 58.3652 -23.7201 106.265 -158.84 116.638 -21.0111 GPRESSAVG: 99840 87.7539 27.9621 27.8113 67.3167 -27.4249 92.0089 -151.502 122.374 -20.8964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99840 CPU: 261.343, 0.00256613/step Wall: 261.343, 0.00256613/step, 0.000256613 hours remaining, 204.160156 MB of memory in use. ENERGY: 99840 516.1326 1552.8362 1838.4353 88.8249 -236503.6063 22965.3160 100.3882 0.0000 25306.2544 -184135.4187 219.0782 -209441.6731 -184059.4641 220.3637 -185.3884 -153.5567 535358.3974 13.5517 13.1442 PRESSURE: 99880 368.901 -144.398 28.0048 -110.121 -123.766 -64.5787 -130.48 -18.4706 -166.132 GPRESSURE: 99880 413.259 -111.738 69.4436 -136.842 -88.6679 -48.4166 -134.644 17.4663 -131.494 PRESSAVG: 99880 146.367 -56.2213 53.4306 -9.78796 -134.507 62.8092 -135.921 100.745 -27.0488 GPRESSAVG: 99880 141.77 -47.4228 53.7552 -10.6041 -133.074 69.196 -142.737 99.4797 -24.8558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99880 CPU: 261.446, 0.00256501/step Wall: 261.446, 0.00256501/step, 0.000228001 hours remaining, 204.160156 MB of memory in use. ENERGY: 99880 515.1007 1517.4732 1853.1690 74.4897 -236968.0287 23315.4188 102.9043 0.0000 25466.4518 -184123.0212 220.4650 -209589.4730 -184050.7034 220.0158 26.3342 64.3658 534832.0337 -5.0630 -5.3863 PRESSURE: 99920 -102.041 -28.0065 -147.555 42.5438 -250.456 7.04393 -221.138 46.7232 -319.752 GPRESSURE: 99920 -43.3947 -7.75039 -125.881 8.56422 -181.246 -2.61508 -268.505 0.309135 -338.936 PRESSAVG: 99920 209.884 -61.5706 -134.389 -19.0762 -45.188 -0.681231 -257.997 42.8049 -77.7107 GPRESSAVG: 99920 212.513 -68.6796 -146.208 -23.7119 -43.4699 -2.98811 -254.325 38.3133 -81.0922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99920 CPU: 261.548, 0.00255452/step Wall: 261.548, 0.00255452/step, 0.000198685 hours remaining, 204.160156 MB of memory in use. ENERGY: 99920 528.8472 1514.0371 1853.9947 84.7314 -236648.9192 23042.5412 101.4723 0.0000 25399.5313 -184123.7640 219.8857 -209523.2953 -184048.1611 220.3667 -224.0828 -187.8589 535607.3625 28.9952 29.3171 PRESSURE: 99960 -159.755 -173.156 -48.1383 -137.459 -172.505 58.0523 29.1104 112.17 -218.881 GPRESSURE: 99960 -130.557 -218.355 -101.025 -76.8613 -142.51 -0.300401 65.3614 179.928 -174.529 PRESSAVG: 99960 -29.7535 -73.0864 -146.852 1.49405 32.3778 80.1122 -129.49 131.271 -99.9429 GPRESSAVG: 99960 -31.7132 -79.6192 -138.003 6.73563 31.1187 78.7983 -138.949 123.134 -97.2043 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99960 CPU: 261.65, 0.00255611/step Wall: 261.65, 0.00255611/step, 0.000170408 hours remaining, 204.160156 MB of memory in use. ENERGY: 99960 505.1791 1536.9464 1855.5021 89.7752 -236576.2276 23038.6301 99.3356 0.0000 25413.9864 -184036.8725 220.0108 -209450.8590 -183962.6737 220.4858 -183.7138 -149.1988 535283.1531 -32.4395 -32.5996 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100000 -25.998 -73.2495 -214.267 -82.8514 -14.4347 70.0666 -74.7046 147.874 91.9895 GPRESSURE: 100000 6.88189 -129.163 -225.487 -78.7493 29.1484 81.4578 -4.49556 128.122 117.22 PRESSAVG: 100000 30.0101 -116.829 -71.1855 -110.074 54.666 41.2441 39.9714 111.786 -41.0507 GPRESSAVG: 100000 29.6844 -114.858 -68.0264 -111.11 59.3748 53.0568 47.1784 107.832 -43.7093 TIMING: 100000 CPU: 261.785, 0.00335995/step Wall: 261.785, 0.00335995/step, 0.000186664 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 506.7563 1496.2504 1834.8714 79.8442 -236703.7679 23271.3341 101.9896 0.0000 25397.6357 -184015.0863 219.8693 -209412.7219 -183934.8757 220.3504 17.1856 51.0835 534672.0913 14.5418 15.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 PRESSURE: 100040 -103.832 3.32111 -91.1142 -48.5719 -18.672 38.4326 26.4594 67.9108 10.1985 GPRESSURE: 100040 -51.0099 10.9388 -177.049 -27.9818 12.4276 100.543 68.7345 -34.3885 28.5981 PRESSAVG: 100040 -76.9987 -32.3074 -123.819 -74.8422 75.2399 42.2003 -3.26131 96.089 16.4268 GPRESSAVG: 100040 -77.8887 -26.9075 -126.325 -76.4516 77.9522 31.753 -2.9076 109.051 14.1056 TIMING: 100040 CPU: 261.889, 0.0026179/step Wall: 261.889, 0.0026179/step, 0.000116351 hours remaining, 204.160156 MB of memory in use. ENERGY: 100040 486.2053 1534.5151 1848.3012 82.9981 -236672.9164 23160.7219 100.9029 0.0000 25474.1560 -183985.1160 220.5317 -209459.2720 -183909.5616 220.4299 -37.4351 -3.3281 534995.7145 4.8893 4.7230 PRESSURE: 100080 -171.32 -35.5423 -69.034 -8.15687 -33.9238 -65.2594 13.6788 -91.0855 -56.2623 GPRESSURE: 100080 -116.145 -17.2249 -31.3032 -19.6092 35.8715 -102.163 -47.6345 -30.1632 -86.1383 PRESSAVG: 100080 -49.6766 4.22396 -144.309 -16.4953 252.574 31.1767 -40.8799 36.1639 -85.5264 GPRESSAVG: 100080 -47.4775 5.85946 -141.31 -17.3612 246.773 42.8227 -39.3572 31.974 -81.6355 TIMING: 100080 CPU: 261.991, 0.00254934/step Wall: 261.991, 0.00254934/step, 8.49781e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 100080 496.6188 1537.7387 1832.4379 80.0770 -236624.8456 23130.8642 100.6771 0.0000 25456.4584 -183989.9735 220.3785 -209446.4319 -183910.3724 221.0856 -87.1687 -55.4707 535315.8613 39.1237 39.2199 PRESSURE: 100120 -19.0519 103.908 101.616 171.142 59.5773 163.12 162.871 99.1622 -26.8397 GPRESSURE: 100120 -27.4512 86.9915 113.493 213.675 132.116 115.824 162.626 59.5161 6.6992 PRESSAVG: 100120 -114.705 -5.84999 29.7428 46.8497 -24.6453 100.488 95.8717 56.0968 43.1059 GPRESSAVG: 100120 -117.36 -12.3257 26.475 56.946 -18.5801 90.365 94.8719 62.5184 39.814 TIMING: 100120 CPU: 262.093, 0.00255229/step Wall: 262.093, 0.00255229/step, 5.67175e-05 hours remaining, 204.160156 MB of memory in use. ENERGY: 100120 517.1080 1525.3616 1831.4956 84.4883 -237027.0818 23354.5531 104.8489 0.0000 25619.0163 -183990.2102 221.7858 -209609.2264 -183917.5030 220.6795 4.5619 37.1212 534916.3919 -32.0814 -32.0419 LDB: ============= START OF LOAD BALANCING ============== 265.688 LDB: ============== END OF LOAD BALANCING =============== 265.688 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 265.689 PRESSURE: 100160 -149.092 14.9375 -20.9864 83.5262 -14.642 138.724 2.47165 65.5938 -29.71 GPRESSURE: 100160 -132.053 -44.7937 -70.342 176.202 17.6004 150.565 107.055 59.0353 30.1998 PRESSAVG: 100160 -60.1703 -60.6559 -28.0522 3.8082 93.8968 112.39 8.37496 32.4866 -50.6676 GPRESSAVG: 100160 -59.337 -62.7618 -36.8876 6.25354 86.6876 117.284 13.1655 26.8742 -43.3579 TIMING: 100160 CPU: 262.198, 0.00261156/step Wall: 262.198, 0.00261156/step, 2.90173e-05 hours remaining, 206.425781 MB of memory in use. ENERGY: 100160 492.1410 1508.0074 1862.1548 79.8892 -236547.0271 23098.1382 104.1342 0.0000 25470.2494 -183932.3129 220.4979 -209402.5623 -183861.1365 221.2838 -64.4813 -28.0842 535904.4660 -5.6470 -5.3358 PRESSURE: 100200 60.7132 -42.8954 27.2412 58.2172 -85.3905 -34.7012 30.3259 -21.3525 -141.47 GPRESSURE: 100200 105.614 -109.854 -22.9431 77.0885 -49.9051 -57.6058 103.066 -61.6183 -133.631 PRESSAVG: 100200 69.623 53.1759 120.576 136.869 -55.2845 12.151 130.327 -21.565 -59.5047 GPRESSAVG: 100200 71.5681 57.2452 128.485 125.113 -52.6827 12.859 125.891 -24.8587 -64.4905 TIMING: 100200 CPU: 262.3, 0.00254882/step Wall: 262.3, 0.00254882/step, 0 hours remaining, 206.628906 MB of memory in use. ENERGY: 100200 514.0487 1507.2541 1849.0676 78.6555 -236468.1384 22992.3759 101.4990 0.0000 25521.6830 -183903.5548 220.9432 -209425.2377 -183824.5554 220.4977 -55.3823 -25.9741 535165.6391 -15.0554 -15.2017 TCL: Setting parameter langevintemp to 226 TCL: Setting parameter langevinpistontemp to 226 TCL: Running for 600 steps PRESSURE: 100200 61.0529 -43.549 27.4031 57.5639 -87.8271 -35.1231 30.4879 -21.7749 -145.107 GPRESSURE: 100200 105.932 -109.909 -22.468 77.0335 -49.8103 -57.2947 103.541 -61.3077 -133.324 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 100200 514.0487 1507.2541 1849.0676 78.6555 -236468.1371 22992.3759 101.4990 0.0000 25520.9231 -183904.3133 220.9366 -209425.2364 -183830.5305 220.9366 -57.2937 -25.7341 535165.6391 -57.2937 -25.7341 LDB: ============= START OF LOAD BALANCING ============== 265.949 LDB: Largest compute 5788 load 0.018847 is 15.5% of average load 0.121264 LDB: Average compute 0.001370 is 1.1% of average load 0.121264 LDB: TIME 265.953 LOAD: AVG 0.121264 MAX 0.170134 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.629 MB LDB: TIME 265.954 LOAD: AVG 0.121264 MAX 0.170134 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: TIME 265.954 LOAD: AVG 0.121264 MAX 0.170134 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: ============== END OF LOAD BALANCING =============== 265.956 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 265.96 PRESSURE: 100240 251.091 -291.89 -87.0796 -268.003 -25.2169 -67.8047 -40.7704 -3.87974 -47.226 GPRESSURE: 100240 253.808 -302.193 -140.513 -278.896 47.1037 -13.6862 1.50579 13.6902 -17.7566 PRESSAVG: 100240 47.8253 -77.0178 -98.8924 -11.6586 -75.2941 0.117155 -87.292 52.4812 -8.46338 GPRESSAVG: 100240 45.5981 -77.8571 -99.3558 -11.5081 -74.8324 -12.8775 -85.9155 64.6161 -7.11444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100240 CPU: 262.42, 0.00285465/step Wall: 262.42, 0.00285465/step, 0.000444056 hours remaining, 205.402344 MB of memory in use. ENERGY: 100240 484.1693 1503.2725 1851.9046 84.8101 -236431.8638 23117.9393 99.9037 0.0000 25387.8100 -183902.0542 219.7842 -209289.8642 -183832.0431 220.3177 59.5493 94.3850 534962.4878 -11.9774 -12.1162 PRESSURE: 100280 -103.165 -136.991 -7.82831 -149.072 -193.481 -51.7956 67.2451 -16.9371 -43.4114 GPRESSURE: 100280 -90.5468 -127.174 36.844 -176.272 -152.675 -67.505 38.7049 -99.9093 -2.53009 PRESSAVG: 100280 150.268 -133.636 5.75277 -124.885 -63.1546 -28.7997 83.2448 23.9095 -24.0421 GPRESSAVG: 100280 148.524 -140.233 4.85838 -117.049 -65.4733 -17.4311 82.195 12.9756 -22.0543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100280 CPU: 262.522, 0.00254976/step Wall: 262.522, 0.00254976/step, 0.000368298 hours remaining, 205.402344 MB of memory in use. ENERGY: 100280 501.5214 1508.4563 1853.3159 82.2663 -236298.5363 22956.2919 104.2426 0.0000 25386.3485 -183906.0934 219.7716 -209292.4419 -183829.8868 220.8202 -113.3527 -81.9171 535201.3860 21.0237 20.3321 PRESSURE: 100320 -221.677 -166.233 -209.484 -183.147 195.906 -20.3276 -117.832 -54.9309 -179.806 GPRESSURE: 100320 -164.607 -158.911 -220.617 -134.466 191.366 1.1275 -157.805 -114.337 -138.231 PRESSAVG: 100320 -60.8941 -70.4817 -113.919 -97.0136 1.58607 -49.9029 -37.9169 -46.3957 -56.9404 GPRESSAVG: 100320 -60.5515 -63.68 -111.694 -98.5698 0.688942 -52.1324 -40.8053 -51.3501 -56.1316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100320 CPU: 262.623, 0.00254052/step Wall: 262.623, 0.00254052/step, 0.000338736 hours remaining, 205.402344 MB of memory in use. ENERGY: 100320 555.3101 1551.3113 1827.9109 86.2133 -236607.3852 23008.2490 95.7423 0.0000 25596.6880 -183885.9604 221.5925 -209482.6484 -183808.4122 220.8491 -68.5256 -37.1573 535409.1591 -38.7495 -38.6647 PRESSURE: 100360 -56.5915 -129.108 -34.9039 -200.024 -109.393 37.3006 31.0082 -5.59068 191.37 GPRESSURE: 100360 -26.4342 -89.5912 -99.2972 -234.39 -32.0453 24.3115 95.0922 -66.9176 199.848 PRESSAVG: 100360 -49.0355 -92.0791 -133.456 -126.222 17.8945 107.909 -49.3197 67.7705 101.301 GPRESSAVG: 100360 -43.7247 -92.5131 -129.882 -122.375 20.2782 107.957 -56.5146 70.6758 93.8107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100360 CPU: 262.725, 0.00254692/step Wall: 262.725, 0.00254692/step, 0.00031129 hours remaining, 205.441406 MB of memory in use. ENERGY: 100360 507.6635 1492.9277 1855.9981 78.9123 -236610.3972 23079.0178 90.7065 0.0000 25671.2198 -183833.9514 222.2377 -209505.1712 -183756.7817 221.0329 8.4620 47.1229 535085.4903 23.3866 23.4547 PRESSURE: 100400 86.5893 -66.255 -109.517 -155.148 142.838 26.3384 -108.211 14.7693 107.112 GPRESSURE: 100400 121.712 -29.1451 -215.126 -187.071 143.417 18.4915 -92.1325 12.3708 148.671 PRESSAVG: 100400 -13.7357 -82.7528 -166.944 -167.114 64.2936 -45.607 -126.99 -75.0232 70.7072 GPRESSAVG: 100400 -13.1907 -85.4914 -169.25 -175.005 60.8445 -54.0275 -118.436 -68.7702 72.1764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100400 CPU: 262.827, 0.00254446/step Wall: 262.827, 0.00254446/step, 0.000282718 hours remaining, 205.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100400 510.4040 1533.4338 1832.6481 82.9776 -236767.3997 23300.4008 99.1917 0.0000 25608.5176 -183799.8260 221.6949 -209408.3437 -183727.6567 221.4320 112.1798 137.9335 535102.4123 40.4217 39.9434 PRESSURE: 100440 90.569 0.175322 26.0313 -100.231 -309.829 -65.673 -3.45735 -67.0942 -92.7701 GPRESSURE: 100440 72.9447 63.7471 5.95188 -132.475 -245.369 9.51147 -63.1444 -140.091 -35.7438 PRESSAVG: 100440 57.7301 -78.5715 -69.5233 -183.064 -53.9527 -23.8698 -96.5058 -26.0879 12.115 GPRESSAVG: 100440 56.6811 -78.6871 -74.657 -184.413 -54.3516 -13.3608 -94.0018 -26.6439 14.4336 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100440 CPU: 262.929, 0.00254507/step Wall: 262.929, 0.00254507/step, 0.000254507 hours remaining, 205.441406 MB of memory in use. ENERGY: 100440 496.1333 1552.4419 1838.7275 87.0018 -236378.5294 23004.9247 103.5299 0.0000 25484.9438 -183810.8266 220.6251 -209295.7704 -183737.2488 221.1857 -104.0101 -69.3893 535566.2556 5.2974 5.5877 PRESSURE: 100480 18.8104 -28.2313 -55.0586 -38.4366 -88.2824 -85.4792 -37.7349 -58.7676 50.9349 GPRESSURE: 100480 52.3211 -30.6862 1.84122 -11.4714 -115.643 -66.1206 -55.4233 -26.2851 123.634 PRESSAVG: 100480 76.0337 4.41356 6.20399 -61.4528 10.9731 -77.5349 -7.93085 -60.746 -45.1625 GPRESSAVG: 100480 73.5817 11.7073 13.4189 -54.0007 8.98065 -76.2246 -13.8917 -72.2492 -42.6822 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100480 CPU: 263.031, 0.00255103/step Wall: 263.031, 0.00255103/step, 0.000226758 hours remaining, 205.441406 MB of memory in use. ENERGY: 100480 512.0887 1525.4263 1861.9876 79.8373 -236432.6291 23164.0215 101.1111 0.0000 25406.4161 -183781.7404 219.9453 -209188.1565 -183708.0009 221.3917 -6.1790 20.1039 535205.7065 13.9481 13.2934 PRESSURE: 100520 12.8058 -44.0073 -135.402 24.713 -38.6283 -40.9918 -27.4222 -57.8909 39.7615 GPRESSURE: 100520 56.4971 -29.668 -150.532 26.9282 8.34626 51.7806 -25.5179 -45.6338 52.7929 PRESSAVG: 100520 111.205 38.2999 5.39265 83.1897 -81.0437 -39.4215 65.9577 -28.7166 51.3426 GPRESSAVG: 100520 110.567 36.6623 8.36449 75.3568 -80.9068 -44.113 56.8135 -20.8755 52.1935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100520 CPU: 263.133, 0.00254541/step Wall: 263.133, 0.00254541/step, 0.000197977 hours remaining, 205.441406 MB of memory in use. ENERGY: 100520 507.3754 1541.5425 1848.7552 87.1556 -236293.4794 22997.4271 108.2712 0.0000 25430.5429 -183772.4096 220.1542 -209202.9524 -183691.3862 220.9814 4.6463 39.2121 534736.9922 27.1679 27.2847 PRESSURE: 100560 -157.291 -33.2331 -62.6425 29.2409 -116.76 -81.5004 43.4852 -135 -18.6028 GPRESSURE: 100560 -115.435 4.19487 46.2129 49.3529 -75.8302 -64.8407 -29.432 -115.279 -7.35781 PRESSAVG: 100560 -3.33738 10.967 -45.0808 82.9538 -68.5469 39.1163 59.1104 -0.0638385 67.8608 GPRESSAVG: 100560 -3.81582 3.08675 -56.6212 88.0254 -64.154 33.587 68.0883 0.468669 64.7303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100560 CPU: 263.234, 0.00254037/step Wall: 263.234, 0.00254037/step, 0.000169358 hours remaining, 205.441406 MB of memory in use. ENERGY: 100560 490.8771 1544.0950 1815.4540 80.7998 -236441.3321 22996.1838 102.2656 0.0000 25629.7198 -183781.9369 221.8785 -209411.6567 -183710.5433 220.8789 -97.5514 -66.2076 534607.2755 -1.3412 -1.0799 PRESSURE: 100600 -2.28577 2.44767 -60.6728 -9.05425 209.003 -22.6334 21.3934 -45.9832 -25.4571 GPRESSURE: 100600 43.8785 59.4401 -55.0359 -89.1347 185.492 16.4066 -16.8165 -24.4114 47.3775 PRESSAVG: 100600 -106.07 15.9769 -115.958 49.5319 83.8813 -39.4408 -10.4143 -78.8713 38.0716 GPRESSAVG: 100600 -106.787 22.4358 -115.315 45.8387 89.038 -38.0669 -2.83188 -78.5449 33.8042 TIMING: 100600 CPU: 263.337, 0.002556/step Wall: 263.337, 0.002556/step, 0.000142 hours remaining, 205.441406 MB of memory in use. ENERGY: 100600 518.0503 1489.6737 1848.3044 90.1273 -236394.6285 23098.0405 96.4629 0.0000 25473.8884 -183780.0809 220.5294 -209253.9693 -183704.7395 221.3713 60.4199 92.2495 535010.0013 5.2944 5.3517 PRESSURE: 100640 66.78 18.5165 6.73133 -59.3779 -253.592 19.4896 50.9449 12.8065 -91.3689 GPRESSURE: 100640 81.2345 -8.94499 -14.8532 -35.6753 -203.247 -1.37853 111.25 -20.5091 -55.8277 PRESSAVG: 100640 -29.0598 44.7754 -106.359 -8.80207 42.4239 15.9781 -47.4798 6.80305 10.2237 GPRESSAVG: 100640 -23.5705 50.0994 -96.4505 -15.2617 31.9358 15.3784 -53.2136 2.72769 15.6847 TIMING: 100640 CPU: 263.439, 0.00255023/step Wall: 263.439, 0.00255023/step, 0.000113343 hours remaining, 205.441406 MB of memory in use. ENERGY: 100640 506.0924 1525.7806 1858.8813 92.7228 -236431.8052 23004.8805 97.5796 0.0000 25652.2711 -183693.5969 222.0737 -209345.8679 -183614.4282 220.9532 -92.7268 -59.2800 535227.8644 7.8626 8.0167 PRESSURE: 100680 35.9402 13.7625 117.986 -98.8048 69.2351 -71.3317 24.4064 -55.7923 53.0965 GPRESSURE: 100680 104.84 98.0694 56.984 -102.676 74.768 -2.11032 30.7717 -87.8795 71.29 PRESSAVG: 100680 86.0006 23.5467 3.30978 -70.4763 141.225 -107.058 -22.9429 -111.279 -89.4262 GPRESSAVG: 100680 84.9479 18.0281 5.17447 -67.0378 143.438 -95.401 -24.2376 -111.818 -91.7235 TIMING: 100680 CPU: 263.541, 0.00255556/step Wall: 263.541, 0.00255556/step, 8.51852e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 100680 533.0386 1543.8474 1850.5018 89.4983 -236424.5513 23196.8250 95.7164 0.0000 25379.1116 -183736.0120 219.7089 -209115.1236 -183659.3901 221.3623 52.7573 83.6328 534363.1738 45.9332 45.5541 PRESSURE: 100720 -55.2984 -145.074 88.7537 -184.614 -127.375 68.0468 31.0398 99.8011 -0.680102 GPRESSURE: 100720 -13.338 -34.3969 111.092 -219.184 -67.5608 99.7832 23.3961 51.3978 1.81985 PRESSAVG: 100720 24.671 -48.4679 -25.8765 -126.183 -45.3778 -48.6035 -112.161 -17.8436 42.2733 GPRESSAVG: 100720 27.3295 -41.0585 -38.4614 -128.954 -49.0007 -56.2321 -108.725 -14.2099 42.779 TIMING: 100720 CPU: 263.643, 0.00255225/step Wall: 263.643, 0.00255225/step, 5.67168e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 100720 502.6490 1560.4198 1817.1668 87.1298 -236261.7137 22959.0482 97.9506 0.0000 25592.6786 -183644.6708 221.5578 -209237.3494 -183569.1412 221.6630 -61.1179 -26.3597 534488.6379 7.1888 7.0359 PRESSURE: 100760 -39.9513 -18.2946 -164.49 -28.3041 -151.426 -73.9574 -192.86 -60.0906 8.42439 GPRESSURE: 100760 38.5107 -37.3707 -215.665 -62.5799 -92.2503 -150.568 -137.154 -38.4747 -25.6714 PRESSAVG: 100760 -54.4663 -54.4156 4.20704 -71.666 34.8383 -74.0672 -35.6701 -49.3543 -18.3771 GPRESSAVG: 100760 -57.6164 -66.7554 6.35386 -69.4553 37.6649 -73.9264 -33.5172 -48.4933 -18.2787 TIMING: 100760 CPU: 263.746, 0.00256717/step Wall: 263.746, 0.00256717/step, 2.85241e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 100760 484.7258 1524.6871 1840.4446 87.0868 -236156.5632 22939.8563 105.8630 0.0000 25569.6272 -183604.2724 221.3582 -209173.8997 -183520.1876 221.0704 -60.9844 -26.4703 534942.5117 -12.6683 -12.7434 PRESSURE: 100800 -183.962 -77.2256 22.4088 -80.5236 91.595 -29.8782 32.2781 -3.83995 -88.4912 GPRESSURE: 100800 -153.96 -77.4105 -16.4295 13.2516 123.342 7.87116 68.6924 -51.9997 -48.8727 PRESSAVG: 100800 19.5482 54.9098 -61.6362 47.1086 -17.995 -23.1117 -68.0376 -9.65736 -25.3184 GPRESSAVG: 100800 17.3198 52.3447 -60.0367 53.3355 -12.0311 -22.6901 -71.4726 -13.3726 -28.2844 TIMING: 100800 CPU: 263.848, 0.0025642/step Wall: 263.848, 0.0025642/step, 0 hours remaining, 205.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100800 525.7162 1490.2224 1861.3839 87.3430 -236369.0817 23110.3502 115.3502 0.0000 25598.9029 -183579.8129 221.6117 -209178.7158 -183504.7429 220.8770 -60.2862 -26.4967 534623.7098 -7.9217 -7.6652 TCL: Setting parameter langevintemp to 227 TCL: Setting parameter langevinpistontemp to 227 TCL: Running for 600 steps PRESSURE: 100800 -184.248 -74.7121 20.4358 -78.0103 89.136 -31.0568 30.3051 -5.0184 -91.0287 GPRESSURE: 100800 -154.14 -76.9076 -16.4388 13.7543 123.56 7.7883 68.6831 -52.0824 -49.3404 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 525.7162 1490.2224 1861.3839 87.3430 -236369.0813 23110.3503 115.3502 0.0000 25598.1253 -183580.5900 221.6049 -209178.7153 -183505.1556 221.6049 -62.0468 -26.6401 534623.7098 -62.0468 -26.6401 PRESSURE: 100840 -101.539 75.7219 -76.739 68.941 152.486 20.5942 -29.9294 64.556 -47.2511 GPRESSURE: 100840 -74.4734 78.2823 -38.9548 46.8921 174.956 31.5076 55.107 10.8991 6.78633 PRESSAVG: 100840 -107.375 36.8991 47.68 44.5521 38.7253 -44.4023 82.8968 -3.72161 17.336 GPRESSAVG: 100840 -102.356 37.6608 44.7436 46.3335 32.9855 -40.3656 100.266 -5.70242 18.1616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100840 CPU: 263.956, 0.00256044/step Wall: 263.956, 0.00256044/step, 0.000398291 hours remaining, 205.441406 MB of memory in use. ENERGY: 100840 504.0986 1510.7489 1835.4941 86.7361 -236306.9065 22961.4319 103.9005 0.0000 25794.1883 -183510.3082 223.3023 -209304.4965 -183429.5440 221.8609 1.2322 35.7564 534603.6897 -17.1044 -17.0697 PRESSURE: 100880 171.684 26.5648 -164.763 -66.1098 418.575 73.4947 -101.384 56.8746 220.276 GPRESSURE: 100880 247.788 80.1623 -77.5113 -37.5191 419.395 88.7437 -151.405 -14.7902 261.255 PRESSAVG: 100880 -55.1752 72.4829 -14.7525 22.8282 126.382 5.8233 35.8024 24.1221 5.06503 GPRESSAVG: 100880 -59.5202 70.9192 -6.41352 24.4938 132.778 2.00294 12.8689 31.9648 4.59108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100880 CPU: 264.059, 0.00256733/step Wall: 264.059, 0.00256733/step, 0.000370837 hours remaining, 205.441406 MB of memory in use. ENERGY: 100880 520.0724 1541.9390 1840.8780 73.5158 -236492.9399 23343.2060 93.3336 0.0000 25622.0111 -183457.9840 221.8117 -209079.9951 -183385.5272 222.6688 270.1784 309.4790 533485.6414 25.4240 25.9497 PRESSURE: 100920 -357.14 106.502 -190.921 -6.40012 -176.507 -1.91978 -119.257 -34.182 -264.921 GPRESSURE: 100920 -296.775 76.7559 -142.128 41.3404 -154.239 -60.7179 -97.6669 -114.632 -239.009 PRESSAVG: 100920 -89.7608 40.5696 -157.704 -60.4553 23.8781 5.63633 -96.061 -27.1796 14.002 GPRESSAVG: 100920 -87.0649 46.1811 -164.657 -65.9379 18.63 -0.153449 -82.3619 -26.0113 16.3754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100920 CPU: 264.162, 0.00256715/step Wall: 264.162, 0.00256715/step, 0.000342286 hours remaining, 205.441406 MB of memory in use. ENERGY: 100920 512.7569 1533.8303 1837.1854 79.5889 -235767.3133 22654.9504 104.2878 0.0000 25602.2661 -183442.4476 221.6408 -209044.7137 -183365.5631 221.7547 -266.1893 -230.0078 535424.9244 -17.2936 -17.3532 PRESSURE: 100960 -75.2952 -27.7909 -117.207 -159.873 -136.002 164.04 -44.4132 100.774 -135.814 GPRESSURE: 100960 -50.586 -18.5027 -121.465 -168.996 -104.913 86.5796 -21.9058 97.3287 -79.2573 PRESSAVG: 100960 -34.5244 26.2149 -13.3016 -108.242 57.9394 68.4141 55.527 20.484 -35.1456 GPRESSAVG: 100960 -37.1037 25.8195 -5.28456 -109.112 55.8689 85.1075 47.2891 19.4291 -31.0207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100960 CPU: 264.264, 0.00255696/step Wall: 264.264, 0.00255696/step, 0.000312517 hours remaining, 205.441406 MB of memory in use. ENERGY: 100960 478.1426 1543.6199 1861.5472 84.9948 -235925.8376 22748.1344 100.2955 0.0000 25738.9600 -183370.1432 222.8242 -209109.1032 -183294.5039 221.8493 -115.7038 -78.2520 534671.6314 -3.9102 -4.0852 PRESSURE: 101000 48.2414 -103.484 111.31 -165.042 -58.1197 -16.5339 138.88 -99.5918 -298.938 GPRESSURE: 101000 23.6089 -135.395 100.922 -112.481 -1.67031 -58.7881 80.7287 -57.8558 -220.461 PRESSAVG: 101000 -8.20966 -26.4147 -36.0699 -116.406 -42.4281 157.744 17.7984 82.6912 -60.696 GPRESSAVG: 101000 -7.72777 -25.3945 -46.022 -117.933 -44.5367 141.297 23.3055 85.1922 -59.4973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101000 CPU: 264.368, 0.00260138/step Wall: 264.368, 0.00260138/step, 0.000289042 hours remaining, 205.441406 MB of memory in use. ENERGY: 101000 512.6443 1533.4304 1854.6928 90.8614 -235906.0811 22688.0316 109.8698 0.0000 25709.4176 -183407.1332 222.5684 -209116.5508 -183331.0274 222.3695 -102.9387 -66.1742 534572.8430 -37.1112 -37.2539 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 -5.23896 82.7775 -187.632 4.65011 132.957 139.028 -257.982 126.698 188.489 GPRESSURE: 101040 60.0653 14.324 -178.345 -48.9788 175.247 139.421 -266.494 198.553 179.353 PRESSAVG: 101040 81.6256 70.347 11.3913 7.53616 100.647 134.68 -4.51476 90.3673 -52.6534 GPRESSAVG: 101040 81.7175 75.1765 25.9963 9.84004 102.907 138.582 -9.88658 91.076 -55.5726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101040 CPU: 264.502, 0.00335527/step Wall: 264.502, 0.00335528/step, 0.000335528 hours remaining, 205.441406 MB of memory in use. ENERGY: 101040 499.6717 1554.4028 1844.5363 82.8787 -236027.6726 23061.9216 101.6965 0.0000 25479.4475 -183403.1174 220.5775 -208882.5650 -183322.9257 221.7081 105.4023 138.2218 534320.0987 43.2065 43.0171 PRESSURE: 101080 -337.256 149.229 51.2022 104.461 -61.4254 63.0648 -80.2146 91.9973 27.7833 GPRESSURE: 101080 -314.841 133.72 37.7362 81.3082 42.6178 10.3622 -94.8622 164.837 11.0442 PRESSAVG: 101080 -101.97 115.044 9.26295 37.7808 -2.28623 59.9562 -113.611 67.3154 25.8116 GPRESSAVG: 101080 -101.008 115.73 0.499276 31.2991 0.825178 66.2378 -113.127 65.1334 20.7011 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101080 CPU: 264.604, 0.00255189/step Wall: 264.604, 0.00255189/step, 0.000226834 hours remaining, 205.441406 MB of memory in use. ENERGY: 101080 508.9706 1583.0586 1870.0818 87.7177 -235950.8437 22892.8727 102.3927 0.0000 25534.0376 -183371.7120 221.0501 -208905.7496 -183300.5541 221.3201 -123.6326 -87.0597 535332.0598 -26.1480 -26.4938 PRESSURE: 101120 -192.077 21.5705 -30.5803 -26.4612 -4.72662 54.2998 -137.449 124.912 29.344 GPRESSURE: 101120 -98.618 -42.3689 -110.94 -11.8243 21.3365 45.8997 -79.2358 128.478 24.2655 PRESSAVG: 101120 -86.0534 61.1865 -16.5984 20.1503 66.8778 46.1754 -124.19 100.388 47.6884 GPRESSAVG: 101120 -83.2526 55.3226 -20.8016 33.0486 61.7609 38.9467 -122.623 96.3297 49.6904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101120 CPU: 264.707, 0.00255546/step Wall: 264.707, 0.00255546/step, 0.000198758 hours remaining, 205.441406 MB of memory in use. ENERGY: 101120 509.3650 1505.0990 1853.8105 73.7533 -236097.1541 22995.2687 107.7839 0.0000 25678.3401 -183373.7335 222.2994 -209052.0736 -183298.8202 222.4600 -55.8198 -17.6720 535681.2720 9.5043 9.3996 PRESSURE: 101160 -79.551 -163.962 57.4269 -181.943 51.0528 54.0489 -17.2571 111.196 90.3459 GPRESSURE: 101160 -59.104 -119.377 98.1733 -206.93 97.8889 11.6344 -39.2971 61.1403 132.861 PRESSAVG: 101160 65.6814 -15.303 43.9021 -47.3628 -34.0338 50.4011 -55.2019 122.921 16.4966 GPRESSAVG: 101160 58.1321 -17.0548 44.8505 -56.9336 -26.2479 48.929 -60.06 125.453 15.7294 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101160 CPU: 264.808, 0.00254219/step Wall: 264.808, 0.00254219/step, 0.000169479 hours remaining, 205.441406 MB of memory in use. ENERGY: 101160 515.5751 1489.1629 1860.6185 89.0504 -236057.6878 22958.2247 102.2224 0.0000 25705.9807 -183336.8531 222.5387 -209042.8338 -183253.2733 222.1420 20.6159 57.2153 535296.9799 16.0481 15.8712 PRESSURE: 101200 24.2885 28.8321 -128.554 6.55168 -502.999 -37.6708 -115.612 -33.3538 14.4525 GPRESSURE: 101200 0.0969633 9.29794 -178.202 22.255 -424.597 -17.976 -126.411 -94.284 58.8712 PRESSAVG: 101200 8.66327 -5.2515 -116.304 -29.6119 -159.502 -23.7793 -144.998 4.17371 78.538 GPRESSAVG: 101200 5.45331 -4.62249 -113.385 -20.5257 -156.76 -20.7263 -144.422 1.9313 78.6147 TIMING: 101200 CPU: 264.91, 0.00255087/step Wall: 264.91, 0.00255087/step, 0.000141715 hours remaining, 205.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 101200 513.7488 1541.6890 1837.5913 97.2906 -235613.8939 22596.7609 110.3785 0.0000 25609.3406 -183307.0943 221.7020 -208916.4349 -183232.8612 222.0805 -154.7527 -121.8762 535250.2542 -24.1002 -24.2306 PRESSURE: 101240 -128.929 30.2049 -10.5077 42.2433 42.2227 -71.5742 80.0742 -127.415 169.374 GPRESSURE: 101240 -49.4222 16.3673 -93.6548 113.712 19.1658 -118.551 161.28 -21.9664 213.687 PRESSAVG: 101240 75.8328 -7.09265 -49.9968 -6.76632 -214.52 19.2171 -0.156345 -3.2219 115.834 GPRESSAVG: 101240 83.6791 -5.17297 -53.7578 -7.61026 -218.788 24.2965 1.98673 -1.3534 113.361 TIMING: 101240 CPU: 265.013, 0.00255403/step Wall: 265.013, 0.00255403/step, 0.000113512 hours remaining, 205.441406 MB of memory in use. ENERGY: 101240 533.9176 1549.2211 1841.0410 82.9141 -235906.1439 22943.3562 108.5747 0.0000 25579.1899 -183267.9294 221.4410 -208847.1193 -183194.4388 222.4478 27.5559 61.1434 535501.5605 -7.6179 -7.2496 PRESSURE: 101280 -65.9525 82.2898 -130.666 84.733 -157.15 -25.61 32.099 -111.593 26.6807 GPRESSURE: 101280 -90.0339 59.2641 -149.873 31.3076 -112.776 29.2485 48.7093 -88.9551 105.695 PRESSAVG: 101280 -31.3515 29.2952 -83.5384 34.2452 -47.6884 -63.8697 42.646 -135.626 49.4111 GPRESSAVG: 101280 -36.5387 32.6964 -78.6125 30.9602 -49.0533 -68.7059 45.9694 -133.071 55.896 TIMING: 101280 CPU: 265.115, 0.00255306/step Wall: 265.115, 0.00255306/step, 8.51018e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 101280 518.9166 1567.2180 1834.9300 85.0042 -235935.8526 22864.7684 102.8403 0.0000 25698.5616 -183263.6134 222.4744 -208962.1750 -183190.6814 223.1926 -65.4740 -32.3718 535512.4759 -9.8763 -9.8987 PRESSURE: 101320 -19.59 93.1502 0.785996 73.8922 128.61 68.5448 96.9073 -69.1843 194.357 GPRESSURE: 101320 51.2838 11.6197 -111.007 97.865 172.187 61.0856 143.877 -83.9853 191.464 PRESSAVG: 101320 25.2015 32.4984 -43.1442 31.2507 -108.352 46.2618 101.579 -65.4067 128.78 GPRESSAVG: 101320 28.1371 27.0474 -46.527 27.5639 -106.615 45.9364 102.285 -71.0303 124.398 TIMING: 101320 CPU: 265.217, 0.00256757/step Wall: 265.217, 0.00256757/step, 5.70572e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 101320 523.1053 1580.9499 1841.4757 84.5977 -236425.9291 23296.5191 106.5318 0.0000 25774.2369 -183218.5126 223.1295 -208992.7495 -183144.4801 223.4105 101.1256 138.3118 535360.8896 15.2099 15.3067 PRESSURE: 101360 19.1662 -75.3788 16.343 -146.941 -26.0836 179.455 20.7795 73.625 -75.7505 GPRESSURE: 101360 13.1063 -70.2935 -114.303 -147.066 10.1267 171.214 85.8247 42.7662 -0.893351 PRESSAVG: 101360 59.691 42.6834 -32.6674 -11.5313 -64.4039 7.94834 11.9545 -120.68 65.944 GPRESSAVG: 101360 55.8591 49.1458 -32.8942 -13.2442 -66.1314 8.08886 18.3569 -118.476 69.4943 TIMING: 101360 CPU: 265.319, 0.00255089/step Wall: 265.319, 0.00255089/step, 2.83432e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 101360 513.8184 1531.7040 1848.3364 81.8091 -235881.3698 22915.7097 108.6765 0.0000 25707.7963 -183173.5193 222.5544 -208881.3156 -183100.3128 223.1224 -27.5560 7.4465 535728.3526 20.4104 19.7406 PRESSURE: 101400 -135.006 -36.1429 -12.6564 -101.984 39.6275 50.8029 -23.0334 18.8802 58.8958 GPRESSURE: 101400 -102.307 -31.6428 10.4839 -92.8342 52.6019 38.335 -82.465 -12.1376 124.621 PRESSAVG: 101400 -80.861 -29.14 -38.4256 -108.276 -25.0213 6.69544 -68.4857 -56.8133 87.3805 GPRESSAVG: 101400 -81.4359 -32.2583 -29.6178 -99.5893 -21.8629 4.32183 -82.5439 -62.4975 85.0865 TIMING: 101400 CPU: 265.422, 0.0025535/step Wall: 265.422, 0.0025535/step, 0 hours remaining, 205.441406 MB of memory in use. ENERGY: 101400 549.2377 1547.3314 1846.4869 85.2733 -236134.5983 23082.5699 104.0381 0.0000 25719.5137 -183200.1472 222.6558 -208919.6609 -183129.1552 222.6570 -12.1609 24.9718 535379.4451 -6.1673 -6.0708 TCL: Setting parameter langevintemp to 228 TCL: Setting parameter langevinpistontemp to 228 TCL: Running for 600 steps PRESSURE: 101400 -131.559 -39 -12.0193 -104.841 40.374 50.4095 -22.3964 18.4867 60.1085 GPRESSURE: 101400 -102.652 -32.0007 11.1522 -93.1922 52.7829 38.1476 -81.7967 -12.3251 124.027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 101400 549.2377 1547.3314 1846.4869 85.2733 -236134.5976 23082.5699 104.0381 0.0000 25718.7415 -183200.9186 222.6491 -208919.6602 -183127.1957 222.6491 -10.3587 24.7196 535379.4451 -10.3587 24.7196 PRESSURE: 101440 -91.5852 19.062 -1.61744 4.32579 -366.872 -22.2694 -38.6756 -24.7151 -110.593 GPRESSURE: 101440 -55.7361 -50.8094 -6.20416 -70.2305 -347.005 -14.0701 -41.485 -32.9434 -64.4661 PRESSAVG: 101440 -104.512 -94.7471 -102.519 -141.849 -95.4183 38.0119 -110.697 14.2477 110.112 GPRESSAVG: 101440 -102.726 -100.488 -105.654 -145.863 -95.5102 34.636 -106.494 20.8734 110.18 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101440 CPU: 265.53, 0.00255447/step Wall: 265.53, 0.00255447/step, 0.000397363 hours remaining, 205.441406 MB of memory in use. ENERGY: 101440 529.3153 1549.9325 1844.2036 90.3281 -235739.7366 22680.3201 108.0728 0.0000 25753.2056 -183184.3586 222.9475 -208937.5642 -183107.7433 223.2013 -189.6833 -155.7356 535738.0364 -29.9396 -29.3521 PRESSURE: 101480 25.1707 -28.29 -118.871 44.4077 56.7895 189.707 -194.908 214.489 -4.83382 GPRESSURE: 101480 59.4463 20.9833 -196.9 -47.5275 108.453 210.843 -154.197 229.57 -6.51173 PRESSAVG: 101480 7.05933 -16.0455 -78.9527 5.29202 -30.0985 47.2073 -135.222 67.8868 117.311 GPRESSAVG: 101480 6.55362 -7.51472 -83.7136 0.0686551 -34.3115 45.999 -125.954 80.6299 119.735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101480 CPU: 265.632, 0.00255485/step Wall: 265.632, 0.00255485/step, 0.000369034 hours remaining, 205.441406 MB of memory in use. ENERGY: 101480 531.6674 1530.4033 1822.7866 78.2089 -236119.2233 23153.9335 98.8602 0.0000 25726.0542 -183177.3092 222.7124 -208903.3634 -183106.2439 222.5672 25.7088 53.7960 535157.0036 31.4240 30.6589 PRESSURE: 101520 -199.41 -34.3757 -109.55 121.078 -106.461 18.8876 -158.892 61.2638 42.3856 GPRESSURE: 101520 -134.552 -30.5774 -116.721 136.662 -108.996 103.924 -170.235 31.2747 65.2735 PRESSAVG: 101520 -99.0813 -75.9046 -22.8107 46.2814 -107.235 51.6887 -87.2046 80.596 73.0103 GPRESSAVG: 101520 -95.5296 -80.438 -17.463 46.4816 -106.801 63.7354 -86.5252 62.3936 69.4159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101520 CPU: 265.734, 0.00256051/step Wall: 265.734, 0.00256051/step, 0.000341401 hours remaining, 205.441406 MB of memory in use. ENERGY: 101520 523.6153 1508.5979 1851.8169 80.3423 -235791.4802 22838.3561 103.3490 0.0000 25743.4255 -183141.9772 222.8628 -208885.4027 -183063.4219 222.0381 -87.8285 -59.4249 535892.6057 -44.4354 -44.3049 PRESSURE: 101560 -91.98 17.5847 -144.002 87.0004 251.799 172.306 -186.033 229.213 322.732 GPRESSURE: 101560 -39.8729 -6.46313 -97.2438 101.476 316.733 256.878 -204.962 148.947 314.132 PRESSAVG: 101560 -49.8522 -2.21099 -163.593 110.091 48.2438 71.3167 -212.491 120.36 98.5073 GPRESSAVG: 101560 -46.4385 4.50663 -170.548 116.339 45.2635 70.9486 -215.618 122.65 99.3373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101560 CPU: 265.836, 0.0025475/step Wall: 265.836, 0.0025475/step, 0.000311361 hours remaining, 205.441406 MB of memory in use. ENERGY: 101560 511.4956 1505.4605 1847.3351 90.1081 -235900.4860 23182.5018 101.1307 0.0000 25564.7513 -183097.7029 221.3160 -208662.4542 -183030.0543 222.6697 160.8504 196.9975 534971.7818 32.2996 32.7208 PRESSURE: 101600 105.706 78.9206 -80.5533 99.5799 -36.7747 5.70423 -132.964 114.568 120.841 GPRESSURE: 101600 172.561 22.5583 -102.969 116.142 -37.3347 34.1806 -101.939 58.1725 157.808 PRESSAVG: 101600 -30.5965 83.6318 -34.1068 127.456 2.05747 -10.1706 -84.347 78.4992 128.083 GPRESSAVG: 101600 -31.6757 79.6287 -35.4912 119.491 5.8434 -14.2198 -85.9165 87.5412 124.885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101600 CPU: 265.938, 0.00255882/step Wall: 265.938, 0.00255882/step, 0.000284313 hours remaining, 205.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 101600 491.2461 1508.8835 1846.6229 92.1511 -235590.2121 22823.3537 98.0195 0.0000 25632.4047 -183097.5307 221.9017 -208729.9354 -183021.6113 222.1250 63.2573 97.6783 535254.0551 33.1814 33.0174 PRESSURE: 101640 -108.514 -41.7787 -272.63 -3.13941 -325.669 -107.497 -314.362 -70.8469 -382.651 GPRESSURE: 101640 -62.6509 3.10761 -274.016 11.1528 -330.412 -53.6368 -361.223 -21.149 -313.4 PRESSAVG: 101640 52.7729 76.6343 -135.892 97.8589 -127.146 -30.773 -179.751 47.0897 -38.3838 GPRESSAVG: 101640 56.1769 72.3883 -134.86 98.6665 -133.136 -26.0114 -178.828 41.6693 -34.1093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101640 CPU: 266.04, 0.00255192/step Wall: 266.04, 0.00255192/step, 0.000255192 hours remaining, 205.441406 MB of memory in use. ENERGY: 101640 532.7298 1485.3936 1850.2796 81.1573 -235413.9490 22506.1358 106.3040 0.0000 25774.0821 -183077.8667 223.1282 -208851.9488 -183005.3678 222.0572 -272.2780 -235.4878 535850.7850 -37.5857 -37.0227 PRESSURE: 101680 -127.599 86.3941 18.9338 156.591 416.452 135.578 26.6878 105.5 45.6864 GPRESSURE: 101680 -79.891 34.4296 47.726 139.968 423.694 150.242 -3.45101 51.1851 99.5361 PRESSAVG: 101680 -32.0442 108.885 -108.232 171.76 31.2562 15.6127 -136.357 19.0832 -76.2468 GPRESSAVG: 101680 -33.8171 105.925 -103.617 168.8 38.343 29.1903 -136.433 9.28491 -82.2191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101680 CPU: 266.142, 0.00254684/step Wall: 266.142, 0.00254684/step, 0.000226386 hours remaining, 205.441406 MB of memory in use. ENERGY: 101680 534.7861 1504.3246 1847.4673 85.9601 -235876.4016 23003.8060 99.8469 0.0000 25734.4033 -183065.8074 222.7847 -208800.2107 -182989.2928 223.0639 111.5134 147.7798 534228.2096 -25.6783 -25.8977 PRESSURE: 101720 237.055 -20.3373 1.8651 30.1868 66.0735 -17.0065 45.3193 -41.9962 59.9803 GPRESSURE: 101720 279.315 34.1134 16.7035 71.5338 133.962 -142.531 27.1269 -19.6153 42.8704 PRESSAVG: 101720 28.0588 174.27 -39.4316 233.83 79.0824 121.97 -5.44474 92.9393 32.9984 GPRESSAVG: 101720 25.5917 183.157 -29.6623 238.082 79.4219 101.973 -16.8133 103.871 35.7048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101720 CPU: 266.245, 0.00256246/step Wall: 266.245, 0.00256246/step, 0.000199303 hours remaining, 205.441406 MB of memory in use. ENERGY: 101720 504.2816 1481.8151 1851.1466 81.8845 -235836.8161 23053.1865 102.1024 0.0000 25690.3137 -183072.0856 222.4030 -208762.3994 -182996.3665 223.0639 121.0363 152.0492 534588.4285 46.7132 46.9062 PRESSURE: 101760 69.9484 58.9311 61.592 93.9344 -109.94 75.8815 77.0927 60.6959 -87.4387 GPRESSURE: 101760 66.4704 69.8705 47.3132 87.5148 -72.3124 54.0158 35.5731 151.963 -1.61947 PRESSAVG: 101760 35.4939 13.616 -6.92508 59.7126 -23.4608 72.7373 26.4244 60.967 -31.1708 GPRESSAVG: 101760 29.4227 1.66144 -15.059 60.9992 -19.9162 74.6449 26.2871 60.6339 -29.8056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101760 CPU: 266.347, 0.00255844/step Wall: 266.347, 0.00255844/step, 0.000170563 hours remaining, 205.441406 MB of memory in use. ENERGY: 101760 519.7548 1508.8869 1838.9272 73.7189 -235614.7989 22832.8902 98.2655 0.0000 25719.3408 -183023.0147 222.6543 -208742.3555 -182948.4622 222.5734 -42.4766 -2.4872 535249.5909 -6.3792 -6.7663 PRESSURE: 101800 111.334 12.1927 32.5944 -14.7832 104.812 135.098 39.9959 111.403 -10.3457 GPRESSURE: 101800 126.92 21.7872 12.9956 81.6467 171.863 120.227 4.20418 128.03 9.86996 PRESSAVG: 101800 38.3517 40.0361 34.4961 39.4539 -53.2882 83.6 39.0016 59.9438 -108.145 GPRESSAVG: 101800 41.247 45.1174 24.9225 47.1735 -55.9889 78.2008 44.5401 68.8263 -107.957 TIMING: 101800 CPU: 266.449, 0.00254666/step Wall: 266.449, 0.00254666/step, 0.000141481 hours remaining, 205.441406 MB of memory in use. ENERGY: 101800 517.3700 1527.5027 1839.8878 79.3492 -235762.7320 22934.2254 96.8037 0.0000 25824.6529 -182942.9403 223.5660 -208767.5931 -182868.1288 222.9166 68.6001 102.8841 535399.8985 -41.0270 -40.8995 PRESSURE: 101840 108.471 4.92934 -88.4021 4.66991 181.189 92.9167 -45.4461 59.1776 18.0207 GPRESSURE: 101840 140.027 -8.23155 -140.485 -40.9397 130.189 40.9268 -42.3969 115.482 150.315 PRESSAVG: 101840 32.6271 36.8595 3.95663 20.8399 92.4491 95.2598 31.1197 62.8663 0.818133 GPRESSAVG: 101840 35.6377 35.5519 6.57415 9.68668 89.85 95.0327 30.877 53.1426 0.34714 TIMING: 101840 CPU: 266.551, 0.00254567/step Wall: 266.551, 0.00254567/step, 0.000113141 hours remaining, 205.441406 MB of memory in use. ENERGY: 101840 524.2764 1537.9971 1853.3554 79.9887 -235848.1358 23026.6293 100.7345 0.0000 25788.9958 -182936.1587 223.2573 -208725.1545 -182859.4379 223.1191 102.5601 140.1770 535285.3823 41.9648 41.9450 PRESSURE: 101880 -186.37 95.0544 35.4426 93.9691 34.9872 49.5984 69.6242 71.5879 -97.7936 GPRESSURE: 101880 -129.382 84.7361 -42.803 56.1211 76.8692 23.8017 87.1762 11.2567 -104.297 PRESSAVG: 101880 -78.4147 31.698 15.5884 25.5925 44.684 0.106499 63.2986 -8.25683 -4.13152 GPRESSAVG: 101880 -80.72 31.2613 14.5557 27.0891 40.7807 0.418796 61.5636 -2.11834 1.41146 TIMING: 101880 CPU: 266.653, 0.0025431/step Wall: 266.653, 0.0025431/step, 8.477e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 101880 505.8850 1530.7407 1854.0895 86.3007 -235741.9656 22898.9664 105.9664 0.0000 25827.7658 -182932.2511 223.5930 -208760.0169 -182855.8530 223.9178 -83.0588 -52.2700 535987.3093 -12.6207 -12.8426 PRESSURE: 101920 -132.624 52.7432 -14.8845 110.265 59.4441 117.406 -23.3209 181.857 -17.2011 GPRESSURE: 101920 -126.985 31.4202 -23.7072 99.4485 79.6161 101.001 0.80107 178.57 52.9326 PRESSAVG: 101920 31.3256 -3.84273 8.85318 32.9499 57.4608 -45.9451 17.2472 -3.15896 -93.2083 GPRESSAVG: 101920 33.0776 3.66475 17.4073 24.4255 62.8192 -37.5353 12.5824 -4.97938 -99.9166 TIMING: 101920 CPU: 266.755, 0.00256111/step Wall: 266.755, 0.00256111/step, 5.69136e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 101920 514.0764 1531.2210 1834.5424 80.4582 -235664.8982 22886.0396 105.6155 0.0000 25852.8808 -182860.0642 223.8104 -208712.9450 -182787.8362 223.9797 -30.1268 1.8546 535313.5113 -1.4740 -1.3399 PRESSURE: 101960 -248.059 -148.874 -91.7054 -124.852 245.89 23.5723 -85.4451 36.1148 158.641 GPRESSURE: 101960 -222.72 -266.481 -103.118 -7.61021 251.332 -8.0192 -141.416 44.8193 220.712 PRESSAVG: 101960 -167.715 -68.4174 -35.8619 -24.1897 138.583 34.7847 -40.3887 74.0225 132.428 GPRESSAVG: 101960 -165.877 -72.6155 -31.1734 -19.0128 135.834 33.5895 -37.734 75.1813 133.433 TIMING: 101960 CPU: 266.857, 0.00255308/step Wall: 266.857, 0.00255308/step, 2.83676e-05 hours remaining, 205.441406 MB of memory in use. ENERGY: 101960 498.0941 1514.5673 1846.3736 81.0127 -235897.6141 23122.2363 100.9915 0.0000 25878.3222 -182856.0165 224.0306 -208734.3387 -182773.1038 223.4864 52.1573 83.1079 535293.7022 34.4321 34.4634 PRESSURE: 102000 -175.111 106.207 -83.2858 64.9273 -206.276 -17.5067 -94.3283 -82.0807 99.1019 GPRESSURE: 102000 -163.049 127.75 -110.302 46.1222 -137.338 9.06467 -166.083 -46.2915 119.514 PRESSAVG: 102000 -4.72959 -3.71823 -107.129 -1.77727 12.21 -26.7405 -105.153 -54.9038 126.083 GPRESSAVG: 102000 -6.82484 -1.62733 -113.172 -1.76176 15.8564 -29.3009 -101.995 -51.3708 125.046 TIMING: 102000 CPU: 266.961, 0.00259677/step Wall: 266.961, 0.00259677/step, 0 hours remaining, 205.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102000 502.1701 1536.8941 1834.5498 86.3953 -235590.7531 22811.3416 97.3879 0.0000 25957.1071 -182764.9072 224.7127 -208722.0143 -182686.5761 223.8144 -94.0948 -60.2909 536532.9589 44.5212 44.6925 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 -176.237 110.747 -85.7451 69.4677 -203.051 -16.9215 -96.7873 -81.4953 98.392 GPRESSURE: 102000 -163.427 128.242 -110.578 46.6143 -136.631 9.07725 -166.359 -46.2786 120.013 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 502.1701 1536.8941 1834.5498 86.3953 -235590.7534 22811.3417 97.3879 0.0000 25956.3189 -182765.6956 224.7058 -208722.0144 -182691.0749 224.7058 -93.6323 -60.0151 536532.9589 -93.6323 -60.0151 PRESSURE: 102040 167.487 25.3121 50.9158 -75.2438 -14.0821 172.588 16.2165 114.021 -196.791 GPRESSURE: 102040 169.949 -36.3843 -11.7158 -6.01596 35.7318 183.63 2.45204 85.4426 -145.799 PRESSAVG: 102040 -97.3039 33.4484 -48.5961 -46.1042 -27.2728 61.822 -70.4501 -9.05768 -12.3949 GPRESSAVG: 102040 -100.774 35.8989 -46.0904 -37.933 -27.7694 59.1578 -65.7242 -11.3485 -7.65107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102040 CPU: 267.088, 0.00256122/step Wall: 267.088, 0.00256122/step, 0.000398412 hours remaining, 205.566406 MB of memory in use. ENERGY: 102040 498.2017 1539.8440 1850.1269 82.3947 -235446.6128 22881.7052 99.1492 0.0000 25843.0516 -182652.1396 223.7253 -208495.1912 -182580.7890 224.1765 -14.4619 19.9608 535932.3195 -45.6572 -45.3983 PRESSURE: 102080 120.441 33.563 45.1851 -29.822 -42.0096 -56.4035 12.3123 -47.2093 276.845 GPRESSURE: 102080 163.493 5.54395 15.4374 -5.16913 -8.65128 -51.7635 74.6429 -67.4616 296.715 PRESSAVG: 102080 65.0608 -53.2116 -27.4916 -138.646 36.0112 44.8596 -46.7325 13.3774 73.7985 GPRESSAVG: 102080 71.1207 -59.0339 -27.0464 -137.901 33.9069 46.8487 -54.1957 7.81555 69.1699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102080 CPU: 267.19, 0.00254652/step Wall: 267.19, 0.00254652/step, 0.00036783 hours remaining, 205.566406 MB of memory in use. ENERGY: 102080 504.9799 1536.6850 1840.5494 93.7140 -235739.4381 23106.3173 84.8703 0.0000 25935.8573 -182636.4648 224.5287 -208572.3221 -182558.1452 224.0162 118.4256 150.5190 535158.8640 58.2902 58.0658 PRESSURE: 102120 -22.4032 -19.4801 -136.79 -56.9013 -205.267 60.0521 -176.786 118.482 -195.603 GPRESSURE: 102120 9.54525 -29.1591 -212.484 -37.9968 -174.965 105.411 -129.232 55.4571 -141.114 PRESSAVG: 102120 -57.1981 88.8257 -20.7991 37.1273 -60.5605 -62.1316 -56.5089 -22.8342 114.391 GPRESSAVG: 102120 -59.1738 94.0754 -23.3442 23.8034 -59.9536 -58.7409 -48.9557 -22.3299 116.55 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102120 CPU: 267.292, 0.00255491/step Wall: 267.292, 0.00255492/step, 0.000340655 hours remaining, 205.566406 MB of memory in use. ENERGY: 102120 530.8926 1511.3905 1845.5661 80.2557 -235269.8290 22713.6056 92.6316 0.0000 25878.6842 -182616.8027 224.0338 -208495.4868 -182545.3068 224.7709 -141.0913 -102.1778 536355.8487 -1.1226 -0.8592 PRESSURE: 102160 -259.448 -140.848 5.19873 -108.032 -87.8845 24.3387 -63.8558 96.9216 -67.4856 GPRESSURE: 102160 -225.538 -178.848 -2.12492 -129.938 -62.797 -42.7402 -89.7064 178.315 -32.8758 PRESSAVG: 102160 8.73261 8.91699 -18.6685 -0.948485 -116.469 40.3145 -88.4122 112.974 -56.6714 GPRESSAVG: 102160 7.98271 -1.1269 -22.2216 12.1333 -120.094 42.8012 -87.1143 112.251 -52.103 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102160 CPU: 267.394, 0.00255576/step Wall: 267.394, 0.00255576/step, 0.000312371 hours remaining, 205.566406 MB of memory in use. ENERGY: 102160 508.8815 1528.2138 1843.8587 89.8558 -235153.6742 22685.3826 94.1200 0.0000 25846.0361 -182557.3257 223.7511 -208403.3618 -182486.8015 224.4274 -138.2727 -107.0702 537019.9183 -54.8027 -54.7379 PRESSURE: 102200 100.428 -119.821 166.197 -106.555 -290.519 -28.782 207.785 4.14849 -225.215 GPRESSURE: 102200 126.217 -169.927 123.094 -77.5823 -263.759 46.7623 255.226 26.9203 -162.731 PRESSAVG: 102200 -58.4472 -62.5201 8.62795 -29.6308 -16.3824 123.888 1.96035 174.571 35.0634 GPRESSAVG: 102200 -52.7909 -59.1173 10.814 -34.3705 -15.0392 118.15 -3.61697 170.057 27.7661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102200 CPU: 267.496, 0.00255791/step Wall: 267.496, 0.00255791/step, 0.000284212 hours remaining, 205.566406 MB of memory in use. ENERGY: 102200 521.0748 1543.2485 1845.7491 93.9194 -235420.6634 22897.1284 99.6287 0.0000 25854.1882 -182565.7263 223.8217 -208419.9145 -182493.7531 224.7727 -138.4352 -100.0911 536504.0776 -13.2554 -13.3547 PRESSURE: 102240 78.1796 -118.448 82.5319 -41.5287 -3.34734 12.9905 157.195 40.5735 -146.288 GPRESSURE: 102240 107.837 -131.969 150.246 -67.4538 52.7205 -8.92102 118.813 23.9911 -126.24 PRESSAVG: 102240 14.2984 26.8197 33.0444 71.3021 -66.0505 -103.469 96.9007 -69.2843 17.8529 GPRESSAVG: 102240 7.51006 23.7783 36.8064 65.7069 -62.1002 -105.032 99.7883 -58.1517 20.7457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102240 CPU: 267.599, 0.00255643/step Wall: 267.599, 0.00255643/step, 0.000255643 hours remaining, 205.566406 MB of memory in use. ENERGY: 102240 530.4452 1500.7355 1841.5759 81.2885 -235451.5296 22951.1939 104.3624 0.0000 25885.8580 -182556.0702 224.0959 -208441.9282 -182476.1404 225.2398 -23.8185 11.4393 536749.9901 -11.2997 -11.2815 PRESSURE: 102280 -197.184 140.911 -43.9979 179.859 47.59 8.89152 50.2051 7.37252 -213.651 GPRESSURE: 102280 -137.788 214.065 -38.81 119.793 102.973 -42.2634 45.3985 125.117 -220.02 PRESSAVG: 102280 50.5578 -20.1327 63.4132 48.411 75.5785 -7.76173 146.133 8.40508 -140.451 GPRESSAVG: 102280 49.4408 -14.3481 58.3831 54.5538 71.644 -2.77201 150.266 4.47923 -136.126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102280 CPU: 267.701, 0.0025574/step Wall: 267.701, 0.0025574/step, 0.000227325 hours remaining, 205.566406 MB of memory in use. ENERGY: 102280 505.8590 1544.3445 1847.5301 85.0290 -235285.2348 22687.5004 104.7921 0.0000 26048.1076 -182462.0723 225.5005 -208510.1798 -182383.2407 224.8904 -121.0816 -84.9452 537571.1727 -4.7716 -5.0136 PRESSURE: 102320 336.716 -132.73 -120.299 -105.011 -6.63085 8.5806 -100.998 -14.217 -17.203 GPRESSURE: 102320 392.062 -72.458 -117.524 -114.521 15.1197 97.8997 -26.5795 -90.8175 6.37135 PRESSAVG: 102320 66.4606 91.632 -39.0903 121.541 14.4043 -34.0045 9.71558 -50.7303 -110.66 GPRESSAVG: 102320 66.4147 87.4089 -41.5707 121.409 18.6016 -39.8921 10.6103 -46.2084 -115.303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102320 CPU: 267.803, 0.00256446/step Wall: 267.803, 0.00256446/step, 0.000199458 hours remaining, 205.566406 MB of memory in use. ENERGY: 102320 497.3629 1529.3667 1829.7282 86.5505 -235352.4229 23037.1256 97.6976 0.0000 25859.3925 -182415.1990 223.8667 -208274.5915 -182338.8057 225.2000 104.2939 137.8510 537074.7335 -9.9317 -10.0954 PRESSURE: 102360 -266.937 -146.072 35.4764 -170.318 -206.521 157.46 -23.4768 111.227 -481.201 GPRESSURE: 102360 -284.705 -110.011 46.0373 -209.495 -144.984 167.618 -40.1737 100.736 -422.65 PRESSAVG: 102360 122.799 -54.0982 -6.74917 -51.5636 -40.2612 121.871 -21.9924 82.9333 -49.3167 GPRESSAVG: 102360 124.534 -50.3388 -10.1365 -52.9084 -40.0077 128.723 -24.2492 81.2559 -51.3462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102360 CPU: 267.906, 0.00256229/step Wall: 267.906, 0.00256229/step, 0.000170819 hours remaining, 205.566406 MB of memory in use. ENERGY: 102360 525.0846 1503.5562 1835.0134 83.4390 -234627.1025 22378.6076 108.1248 0.0000 25814.7410 -182378.5357 223.4802 -208193.2768 -182303.6268 224.7005 -318.2199 -284.1132 538280.1427 11.0735 11.0601 PRESSURE: 102400 51.2154 100.491 219.738 93.3966 68.3902 147.539 111.106 107.991 178.024 GPRESSURE: 102400 50.3941 106.512 176.797 109.761 144.278 91.816 135.056 146.189 226.969 PRESSAVG: 102400 89.8254 -12.0156 102.601 -45.9431 -10.5265 47.4903 -11.7733 4.2008 -41.6303 GPRESSAVG: 102400 93.2435 -11.9574 105.722 -54.7248 -11.7989 39.6823 -13.4032 1.14607 -42.7674 TIMING: 102400 CPU: 268.009, 0.00257876/step Wall: 268.009, 0.00257876/step, 0.000143264 hours remaining, 205.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102400 506.8913 1538.4479 1823.0758 82.4160 -235525.4240 23087.0562 116.9632 0.0000 26014.6190 -182355.9547 225.2106 -208370.5737 -182273.1801 224.6477 99.2098 140.5472 536453.4170 12.5562 12.8924 PRESSURE: 102440 247.296 98.2175 -5.41611 170.429 112.03 83.5954 -23.5692 89.776 173.796 GPRESSURE: 102440 292.853 96.9073 13.9771 183.333 131.023 39.5101 36.4949 97.0043 215.174 PRESSAVG: 102440 8.0804 -31.8003 82.2358 -1.50013 -160.266 123.549 24.668 101.131 101.632 GPRESSAVG: 102440 5.6484 -37.5375 87.5666 3.33118 -162.315 126.861 24.0932 99.2786 103.5 TIMING: 102440 CPU: 268.112, 0.0025658/step Wall: 268.112, 0.0025658/step, 0.000114035 hours remaining, 205.566406 MB of memory in use. ENERGY: 102440 522.3454 1576.6526 1839.7023 80.2142 -235394.8641 23018.2014 108.5156 0.0000 26005.0731 -182244.1597 225.1279 -208249.2327 -182172.8728 224.7424 177.7075 213.0167 536173.1678 -16.8510 -17.7221 PRESSURE: 102480 -131.41 40.976 143.888 114.147 -71.5971 -74.9039 214.02 13.1267 -191.015 GPRESSURE: 102480 -92.7866 53.556 72.086 67.8815 -45.5943 -96.703 251.67 37.2584 -164.989 PRESSAVG: 102480 -10.1361 23.4404 38.5162 92.6062 52.1688 -49.1198 70.6537 6.10009 -15.1617 GPRESSAVG: 102480 -11.1576 33.7513 37.9912 90.0204 52.7687 -45.9621 75.0398 8.92664 -15.3591 TIMING: 102480 CPU: 268.214, 0.00255776/step Wall: 268.214, 0.00255776/step, 8.52587e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 102480 499.9405 1584.4262 1846.9467 85.1138 -234883.9371 22601.6471 109.4743 0.0000 25965.6522 -182190.7363 224.7866 -208156.3885 -182115.7528 225.7692 -131.3405 -101.1233 537054.5424 8.9570 8.7507 PRESSURE: 102520 -17.3758 1.20084 -68.5714 90.0284 -326.492 -230.381 78.9437 -142.713 -20.5967 GPRESSURE: 102520 -7.00528 -3.49636 -34.5922 149.196 -323.556 -184.134 131.724 -174.174 59.7734 PRESSAVG: 102520 -8.77706 29.9854 70.626 105.695 -106.789 -20.1106 182.217 70.0223 56.645 GPRESSAVG: 102520 -8.85633 19.0773 63.3464 113.377 -107.975 -23.2443 185.06 64.9729 56.6514 TIMING: 102520 CPU: 268.317, 0.00257233/step Wall: 268.317, 0.00257233/step, 5.7163e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 102520 515.6809 1570.8686 1852.2287 82.4307 -234893.2328 22625.5700 114.3311 0.0000 25970.7184 -182161.4045 224.8305 -208132.1229 -182084.1740 225.9053 -121.4882 -90.2627 537243.3812 -19.6402 -20.0599 PRESSURE: 102560 153.832 0.108884 -119.706 109.767 -34.5244 -3.04811 -7.9503 69.322 69.0843 GPRESSURE: 102560 153.798 -79.9036 -124.51 177.679 19.7444 22.6826 19.3417 52.7016 107.818 PRESSAVG: 102560 11.5182 18.9078 -19.6166 121.96 -102.963 -98.7913 116.902 -15.1994 142.542 GPRESSAVG: 102560 10.4309 17.8178 -13.0615 129.318 -104.823 -92.8571 108.944 -16.8638 145.408 TIMING: 102560 CPU: 268.419, 0.00256371/step Wall: 268.419, 0.00256371/step, 2.84857e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 102560 521.0241 1577.6181 1863.7260 81.0394 -235056.4610 22760.0938 97.7994 0.0000 25926.0654 -182229.0947 224.4439 -208155.1601 -182149.3506 225.0138 62.7973 93.7867 535866.3378 17.0325 17.0055 PRESSURE: 102600 351.465 -183.681 -105.718 -94.3403 211.832 29.9615 -74.1066 50.8998 -75.4796 GPRESSURE: 102600 381.424 -208.41 -26.0358 -9.30672 270.114 125.042 -65.7947 -21.9136 -56.0492 PRESSAVG: 102600 273.128 -51.8058 -106.875 53.8882 1.49276 10.7428 -36.0305 54.7186 -177.127 GPRESSAVG: 102600 273.543 -39.4196 -97.6659 39.8378 1.8059 8.25386 -36.8563 56.4161 -177.327 TIMING: 102600 CPU: 268.522, 0.00255489/step Wall: 268.522, 0.00255489/step, 0 hours remaining, 205.566406 MB of memory in use. ENERGY: 102600 521.1378 1510.0089 1842.4686 73.8543 -235157.2863 22868.8185 103.6492 0.0000 26022.5750 -182214.7739 225.2794 -208237.3490 -182140.7750 225.5670 162.6059 198.4961 535524.8937 32.4978 32.6740 TCL: Setting parameter langevintemp to 230 TCL: Setting parameter langevinpistontemp to 230 TCL: Running for 600 steps PRESSURE: 102600 352.522 -185.016 -104.616 -95.6758 208.326 29.4971 -73.0051 50.4353 -76.7284 GPRESSURE: 102600 381.079 -208.421 -25.8854 -9.31791 270.112 125.358 -65.6442 -21.5971 -56.0762 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 102600 521.1378 1510.0089 1842.4686 73.8543 -235157.2861 22868.8185 103.6492 0.0000 26021.8040 -182215.5448 225.2728 -208237.3488 -182141.4856 225.2728 161.3732 198.3713 535524.8937 161.3732 198.3713 PRESSURE: 102640 184.478 27.5303 -41.5627 72.0287 -1.59072 38.5656 -48.7162 26.589 -86.8144 GPRESSURE: 102640 258.342 15.312 -32.3278 38.1026 31.4504 72.7991 -77.2291 29.43 -96.6894 PRESSAVG: 102640 79.9198 -67.9263 6.07261 2.82453 67.7357 54.9486 14.6716 59.9441 -92.1789 GPRESSAVG: 102640 85.5866 -75.6622 -0.725045 8.56077 65.9086 51.0722 18.9997 64.1911 -94.6233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102640 CPU: 268.63, 0.00257089/step Wall: 268.63, 0.00257089/step, 0.000399917 hours remaining, 205.566406 MB of memory in use. ENERGY: 102640 506.6453 1524.0902 1854.0718 89.5909 -235028.3640 22881.7119 106.0090 0.0000 25929.0782 -182137.1668 224.4700 -208066.2449 -182060.7253 225.4900 32.0244 64.3678 536296.0773 18.4922 18.9573 PRESSURE: 102680 -138.898 -75.4337 -16.9051 -12.8305 -109.428 26.3394 -43.2016 22.9306 -319.107 GPRESSURE: 102680 -118.666 -33.1367 -34.3452 -10.6026 -66.4024 1.45788 -87.7219 35.8894 -283.039 PRESSAVG: 102680 195.353 -61.5719 -55.7884 -14.6113 12.2093 45.3518 -77.6332 39.152 -135.243 GPRESSAVG: 102680 192.674 -62.955 -56.5237 -18.2817 20.2748 47.5016 -81.5618 35.1177 -141.681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102680 CPU: 268.733, 0.00256864/step Wall: 268.733, 0.00256864/step, 0.000371026 hours remaining, 205.566406 MB of memory in use. ENERGY: 102680 538.6438 1549.3877 1848.0587 89.2945 -234821.2275 22631.9543 105.8554 0.0000 25964.7204 -182093.3128 224.7786 -208058.0332 -182014.1484 225.2917 -189.1444 -156.0357 537295.6713 24.1067 23.7559 PRESSURE: 102720 -198.388 24.207 7.29551 20.9777 25.5754 88.2865 -38.3436 91.3566 -256.372 GPRESSURE: 102720 -154.195 37.3051 32.0215 11.9069 22.7497 105.699 -68.9425 83.7926 -188.707 PRESSAVG: 102720 35.1464 -96.7139 29.5514 -61.1833 56.8717 9.41744 -9.503 5.73138 -150.113 GPRESSAVG: 102720 29.4161 -95.3228 26.7969 -53.2697 57.5527 14.4678 -9.28709 6.86334 -143.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102720 CPU: 268.835, 0.00255256/step Wall: 268.835, 0.00255256/step, 0.000340341 hours remaining, 205.566406 MB of memory in use. ENERGY: 102720 534.7237 1553.2329 1832.5926 81.9039 -234994.9671 22843.8081 100.6161 0.0000 25923.4595 -182124.6302 224.4214 -208048.0898 -182048.6529 224.9295 -143.0614 -106.7171 537035.2914 -19.3651 -18.6880 PRESSURE: 102760 143.914 126.96 -42.6492 109.397 140.436 116.772 -48.6024 102.058 -90.2268 GPRESSURE: 102760 254.295 118.182 -33.9068 80.5129 144.084 144.164 16.1807 89.2724 -96.958 PRESSAVG: 102760 81.432 3.50077 3.89317 -23.146 77.914 127.4 -31.9256 124.035 -87.4651 GPRESSAVG: 102760 87.693 -0.281466 10.4161 -22.3481 73.3341 116.424 -25.4078 130.402 -90.0138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102760 CPU: 268.938, 0.00256489/step Wall: 268.938, 0.00256489/step, 0.000313487 hours remaining, 205.566406 MB of memory in use. ENERGY: 102760 526.5055 1565.5570 1855.4696 84.0725 -235438.9067 23092.3490 96.8214 0.0000 26087.9573 -182130.1744 225.8455 -208218.1317 -182055.9751 225.8591 64.7078 100.4737 536554.8997 23.9603 23.6711 PRESSURE: 102800 -210.243 -110.765 47.8686 -87.8929 58.402 209.955 77.0058 204.777 -74.0406 GPRESSURE: 102800 -170.73 -83.2716 40.832 -82.4071 118.379 210.247 98.8869 208.28 -73.2274 PRESSAVG: 102800 -75.3655 -64.1618 89.9004 -52.9308 173.671 92.5223 121.764 82.4934 -83.4545 GPRESSAVG: 102800 -77.8132 -66.7722 85.9106 -56.0713 171.782 102.677 124.918 74.5416 -78.6171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102800 CPU: 269.04, 0.00255219/step Wall: 269.04, 0.00255219/step, 0.000283577 hours remaining, 205.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102800 505.5567 1528.2439 1854.5471 85.6324 -235196.3390 22865.9519 105.5249 0.0000 26064.3453 -182186.5369 225.6410 -208250.8822 -182113.9270 226.1397 -75.2938 -41.8592 536614.9668 4.9503 5.1172 PRESSURE: 102840 31.5167 -125.987 70.7231 -69.9395 213.524 12.3199 23.3363 -0.815587 41.8648 GPRESSURE: 102840 66.0997 -175.89 130.136 -106.625 246.464 22.4151 -2.46576 -33.9455 78.7372 PRESSAVG: 102840 -50.3775 -70.6469 69.71 -38.6969 -17.4949 14.6909 53.6762 8.68836 70.2916 GPRESSAVG: 102840 -52.5559 -74.2899 69.5719 -40.2718 -18.6959 12.2446 43.8553 7.93735 74.4293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102840 CPU: 269.142, 0.00255973/step Wall: 269.142, 0.00255973/step, 0.000255973 hours remaining, 205.566406 MB of memory in use. ENERGY: 102840 498.5253 1527.4838 1839.8167 82.6041 -235359.5926 23082.7716 103.6889 0.0000 26028.3258 -182196.3764 225.3292 -208224.7022 -182120.5394 225.3528 95.6351 130.4338 536258.9508 0.8064 1.0592 PRESSURE: 102880 225.523 -111.077 83.3165 -99.9135 142.108 46.6116 -78.5282 53.1075 50.0221 GPRESSURE: 102880 265.762 -51.0479 65.8698 -98.5079 154.682 53.1475 -82.4665 110.495 90.3802 PRESSAVG: 102880 -57.2966 15.2029 196.681 60.4129 117.361 32.7867 87.4222 28.3865 -31.1175 GPRESSAVG: 102880 -57.7011 22.8288 201.261 59.6881 121.066 36.6367 81.9911 35.6047 -34.7973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102880 CPU: 269.244, 0.00255084/step Wall: 269.244, 0.00255084/step, 0.000226742 hours remaining, 205.566406 MB of memory in use. ENERGY: 102880 508.6499 1544.1231 1842.5026 80.9830 -235309.6178 23046.2672 102.5355 0.0000 25927.7105 -182256.8459 224.4582 -208184.5564 -182185.3540 224.7717 139.2177 170.2745 536308.4501 9.6490 9.5224 PRESSURE: 102920 -147.843 -130.771 132.439 -130.557 -36.1109 22.7376 3.57493 63.1858 126.953 GPRESSURE: 102920 -88.9811 -104.288 153.085 -216.996 -22.0477 -36.2359 -82.602 107.919 140.386 PRESSAVG: 102920 37.654 18.0328 90.4279 10.546 15.9119 72.4372 -60.2073 90.477 39.0386 GPRESSAVG: 102920 41.894 21.2811 81.5956 5.88286 14.3287 67.9288 -53.7735 83.5964 35.9916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102920 CPU: 269.346, 0.00255408/step Wall: 269.346, 0.00255408/step, 0.000198651 hours remaining, 205.566406 MB of memory in use. ENERGY: 102920 517.1243 1568.5955 1846.8773 79.4885 -235071.3186 22833.2958 106.0126 0.0000 25914.8960 -182205.0288 224.3472 -208119.9247 -182124.1614 225.1318 -19.0000 9.7857 537711.8722 30.8681 30.7381 PRESSURE: 102960 -327.708 -146.333 193.574 -126.772 -69.1112 119.971 171.22 172.605 -262.927 GPRESSURE: 102960 -286.02 -68.2329 220.292 -114.152 -14.4495 73.4285 123.174 171.298 -240.265 PRESSAVG: 102960 -141.106 -91.173 112.629 -82.8964 46.8631 82.9752 40.4213 129.64 -104.479 GPRESSAVG: 102960 -142.191 -81.7746 115.162 -86.3758 47.7939 80.6396 40.9113 126.017 -103.066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102960 CPU: 269.449, 0.00256507/step Wall: 269.449, 0.00256507/step, 0.000171005 hours remaining, 205.566406 MB of memory in use. ENERGY: 102960 507.3755 1574.7984 1834.7224 79.7277 -234835.2552 22680.2192 99.2026 0.0000 25887.7484 -182171.4610 224.1122 -208059.2094 -182093.3721 225.2919 -219.9154 -180.2448 538223.6152 -66.2408 -65.8209 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: 103000 -192.069 36.4657 -138.767 150.54 32.5753 115.357 -106.691 183.236 48.4287 GPRESSURE: 103000 -142.857 80.8944 -145.724 80.736 18.1517 123.642 -130.776 148.985 118.126 PRESSAVG: 103000 -60.8345 -64.9938 67.6539 16.1443 -14.3805 109.184 62.2838 177.435 75.6364 GPRESSAVG: 103000 -60.8766 -75.7072 63.9819 24.3419 -12.411 109.211 63.267 179.88 72.3085 TIMING: 103000 CPU: 269.8, 0.00877275/step Wall: 269.8, 0.00877275/step, 0.000487375 hours remaining, 205.566406 MB of memory in use. ENERGY: 103000 490.8459 1551.8856 1856.9618 85.2039 -235264.5548 22953.7698 94.7454 0.0000 26094.6728 -182136.4695 225.9036 -208231.1424 -182060.9233 224.8052 -37.0217 -2.1929 537013.0700 0.1405 -0.3264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 PRESSURE: 103040 -51.1996 -126.438 -88.3412 -21.7677 -54.4283 50.5576 -1.15276 116.959 -121.687 GPRESSURE: 103040 -81.7244 -130.977 -100.434 10.2405 1.35557 62.8884 -32.3319 110.924 -47.421 PRESSAVG: 103040 119.636 -54.4079 -66.28 53.4661 -3.08256 36.7654 4.56189 91.7805 -124.843 GPRESSAVG: 103040 113.482 -56.2175 -61.4007 58.9381 2.54312 32.308 0.492065 96.2876 -123.892 TIMING: 103040 CPU: 269.904, 0.00261406/step Wall: 269.904, 0.00261405/step, 0.00011618 hours remaining, 205.566406 MB of memory in use. ENERGY: 103040 488.8644 1494.2057 1851.1620 80.8514 -234956.1689 22897.9944 91.7504 0.0000 25921.5797 -182129.7609 224.4051 -208051.3406 -182051.3868 224.6586 -75.7716 -42.5966 537216.9712 -2.7631 -2.6221 PRESSURE: 103080 159.692 90.9472 -127.742 214.027 -33.3691 39.6449 -138.904 179.888 22.8753 GPRESSURE: 103080 178.483 77.1797 -109.933 177.299 25.8757 163.363 -128.052 70.4496 47.5431 PRESSAVG: 103080 -128.805 -24.2497 -48.2572 97.1892 -22.8804 -39.1266 0.0986025 69.9288 50.7575 GPRESSAVG: 103080 -126.569 -27.6758 -50.5624 88.8715 -26.6922 -30.9508 2.37072 65.693 52.5123 TIMING: 103080 CPU: 270.006, 0.00254809/step Wall: 270.006, 0.00254809/step, 8.49363e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 103080 511.1633 1554.7047 1840.9125 78.2529 -235089.7742 22939.7810 102.4937 0.0000 25984.3538 -182078.1123 224.9485 -208062.4661 -182000.8853 224.7604 49.7329 83.9674 536815.0505 -33.6427 -33.5829 PRESSURE: 103120 -25.4566 -129.244 -163.207 -64.8386 -107.7 25.2936 -303.642 157.205 -409.118 GPRESSURE: 103120 -13.7253 -112.922 -94.2523 -74.4653 -48.1366 -33.2023 -288.768 231.654 -377.134 PRESSAVG: 103120 115.269 -61.2393 -87.224 21.7963 26.4054 -1.55701 -183.106 141.288 -89.1404 GPRESSAVG: 103120 116.03 -56.0652 -84.4743 26.1822 28.8894 -9.34868 -185.698 133.661 -92.5747 TIMING: 103120 CPU: 270.108, 0.00255486/step Wall: 270.108, 0.00255486/step, 5.67746e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 103120 524.8744 1563.1958 1827.2743 83.2108 -234664.8732 22604.7843 110.9589 0.0000 25919.5469 -182031.0279 224.3875 -207950.5747 -181954.5391 225.1158 -180.7581 -146.3318 537828.6749 17.5114 17.4482 PRESSURE: 103160 -57.3226 -21.5575 142.232 -11.5191 -232.664 -130.108 10.4207 -89.3609 -21.8753 GPRESSURE: 103160 -30.556 -36.5689 164.366 -28.6432 -192.076 -78.43 -58.0413 -138.779 20.5865 PRESSAVG: 103160 109.216 -48.5288 140.489 -19.9056 -89.6678 -7.23277 -14.1678 82.5153 -117.434 GPRESSAVG: 103160 107.587 -43.7575 144.635 -24.1265 -91.3312 1.2493 -17.9793 90.0791 -115.234 TIMING: 103160 CPU: 270.211, 0.00256871/step Wall: 270.211, 0.00256871/step, 2.85412e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 103160 511.7431 1542.2678 1822.0251 79.3544 -234905.1336 22732.2094 107.5159 0.0000 26051.0030 -182059.0149 225.5255 -208110.0179 -181984.5511 225.6865 -103.9539 -67.3486 537208.4299 -32.6288 -32.9926 PRESSURE: 103200 57.8827 -43.9091 14.6912 -47.258 57.7791 305.562 40.0217 257.065 -161.412 GPRESSURE: 103200 98.3957 -44.9856 28.3794 -17.8138 56.9522 300.146 114.599 280.657 -96.4745 PRESSAVG: 103200 148.688 -141.844 27.7262 -130.922 -58.873 44.2777 -6.6293 36.4324 7.6069 GPRESSAVG: 103200 153.546 -147.773 26.5126 -127.138 -63.501 44.484 -0.994385 36.0102 8.59041 TIMING: 103200 CPU: 270.313, 0.00253517/step Wall: 270.313, 0.00253517/step, 0 hours remaining, 205.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103200 521.3142 1542.3506 1827.9980 83.0276 -235038.6414 22772.6487 106.3871 0.0000 26126.7773 -182058.1379 226.1815 -208184.9152 -181978.6109 225.9818 -15.2500 19.6245 536595.7033 32.4739 32.8784 TCL: Setting parameter langevintemp to 231 TCL: Setting parameter langevinpistontemp to 231 TCL: Running for 600 steps PRESSURE: 103200 55.832 -41.2807 11.9607 -44.6297 57.9089 304.899 37.2911 256.403 -164.541 GPRESSURE: 103200 98.6257 -45.344 28.8592 -18.1722 58.0882 299.445 115.079 279.957 -96.6426 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 521.3142 1542.3506 1827.9980 83.0276 -235038.6416 22772.6488 106.3871 0.0000 26125.9929 -182058.9225 226.1747 -208184.9153 -181984.7921 226.1747 -16.9334 20.0237 536595.7033 -16.9334 20.0237 PRESSURE: 103240 123.314 -84.5027 -56.5797 -107.694 -9.15889 119.977 -72.3209 82.8064 10.0919 GPRESSURE: 103240 168.717 -110.899 -85.9796 -155.682 -10.7153 98.902 -103.21 151.251 73.2 PRESSAVG: 103240 103.585 -61.4715 2.876 -90.5287 -102.539 161.97 19.6937 112.738 -56.5317 GPRESSAVG: 103240 102.301 -53.8119 0.553153 -91.3551 -99.4006 155.047 17.389 113.964 -58.6121 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103240 CPU: 270.42, 0.00255031/step Wall: 270.42, 0.00255031/step, 0.000396715 hours remaining, 205.566406 MB of memory in use. ENERGY: 103240 504.1756 1553.4660 1823.3431 85.1294 -234929.4131 22799.0420 105.6786 0.0000 26051.6943 -182006.8840 225.5315 -208058.5783 -181937.3424 226.0467 41.4158 77.0672 536799.5859 -18.4951 -18.5706 PRESSURE: 103280 32.2781 -36.8594 -43.1285 14.3315 83.1354 192.969 -40.8299 190.016 107.952 GPRESSURE: 103280 91.9551 -86.0251 -4.57684 80.0089 89.3874 171.75 -11.3328 170.515 145.278 PRESSAVG: 103280 -57.3114 -147.003 -91.6215 -136.604 43.3199 181.74 -107.616 164.646 81.0337 GPRESSAVG: 103280 -61.3308 -146.629 -96.6699 -144.666 43.8358 185.793 -106.85 170.653 85.2485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103280 CPU: 270.522, 0.00255015/step Wall: 270.522, 0.00255015/step, 0.000368355 hours remaining, 205.566406 MB of memory in use. ENERGY: 103280 527.0315 1517.9571 1836.6882 79.9771 -234695.0232 22725.8143 103.9730 0.0000 25950.5214 -181953.0606 224.6557 -207903.5820 -181879.9543 226.0873 74.4551 108.8734 536556.3434 22.3474 22.5845 PRESSURE: 103320 41.324 -98.651 -59.9024 41.8816 -59.9011 12.2091 -61.245 58.4922 -15.7221 GPRESSURE: 103320 50.5965 -98.9071 -56.5143 56.2591 -17.2615 39.3827 -28.4595 95.5822 30.4487 PRESSAVG: 103320 95.5662 -89.5891 25.17 -1.33055 -101.882 138.974 36.0767 151.894 34.0443 GPRESSAVG: 103320 96.8724 -86.6608 31.731 -1.7192 -104.27 143.014 34.1661 146.695 34.8766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103320 CPU: 270.625, 0.00255869/step Wall: 270.625, 0.00255869/step, 0.000341158 hours remaining, 205.566406 MB of memory in use. ENERGY: 103320 507.4479 1527.5077 1846.5905 79.9718 -234696.2280 22575.2592 102.3341 0.0000 26136.1968 -181920.9201 226.2631 -208057.1169 -181836.3369 225.5544 -11.4331 21.2612 536695.5536 9.2429 9.1596 PRESSURE: 103360 29.1765 -137.57 44.1661 42.6574 -70.8513 90.6386 -28.4625 102.304 46.5291 GPRESSURE: 103360 78.9805 -178.106 47.2089 82.6217 -38.8558 120.116 8.17832 65.9574 83.0158 PRESSAVG: 103360 -56.1873 -140.536 -12.4035 36.6556 -35.8815 25.4331 -57.6746 62.62 72.0362 GPRESSAVG: 103360 -54.8131 -144.422 -10.2301 40.1947 -33.3513 15.2243 -55.9085 69.7352 69.1783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103360 CPU: 270.727, 0.00255611/step Wall: 270.727, 0.00255611/step, 0.000312414 hours remaining, 205.566406 MB of memory in use. ENERGY: 103360 539.2268 1528.1761 1834.0709 81.4331 -234717.4563 22736.1082 101.1557 0.0000 26106.2046 -181791.0808 226.0034 -207897.2854 -181715.1562 226.0217 1.6181 41.0468 537090.2660 -6.6775 -6.3287 PRESSURE: 103400 -339.041 -24.351 99.4003 115.367 -198.139 -19.7646 11.7514 -19.2056 -30.977 GPRESSURE: 103400 -323.018 -110.257 32.4425 98.1023 -153.577 -23.9588 25.5082 60.7286 3.12839 PRESSAVG: 103400 -55.632 -73.2088 19.9122 87.6631 56.7545 0.815829 -63.3333 2.32247 68.4867 GPRESSAVG: 103400 -54.3814 -75.9617 16.7011 93.4981 52.9489 8.83491 -57.3736 -4.25567 70.4352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103400 CPU: 270.829, 0.00254595/step Wall: 270.829, 0.00254595/step, 0.000282883 hours remaining, 205.566406 MB of memory in use. ENERGY: 103400 502.8787 1503.2715 1862.0196 102.2172 -234366.1663 22372.5769 96.4149 0.0000 26183.9603 -181742.8273 226.6766 -207926.7875 -181664.6019 226.3852 -189.3857 -157.8223 537869.2993 23.2031 23.0009 PRESSURE: 103440 -123.264 -283.431 -83.1412 -191.649 140.26 -120.007 -140.429 -43.6021 91.363 GPRESSURE: 103440 -51.3286 -256.586 -22.1601 -159.194 154.811 -124.993 -129.136 -68.3824 103.035 PRESSAVG: 103440 -97.4759 -132.094 23.2467 -21.6068 -6.03016 7.17332 -56.9095 49.9219 77.7678 GPRESSAVG: 103440 -96.705 -133.342 22.2756 -29.8749 -7.2436 1.09683 -58.278 55.4675 78.4899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103440 CPU: 270.931, 0.00256747/step Wall: 270.931, 0.00256747/step, 0.000256747 hours remaining, 205.566406 MB of memory in use. ENERGY: 103440 529.1545 1609.9516 1838.8934 91.3254 -234691.2197 22732.1833 94.6763 0.0000 26053.9938 -181741.0415 225.5514 -207795.0353 -181663.6200 226.4983 36.1195 68.8390 536962.4489 -8.5794 -8.4862 PRESSURE: 103480 -56.9803 -22.1111 -39.2851 44.2549 -215.641 30.4103 -16.7206 99.4875 -34.98 GPRESSURE: 103480 9.27631 -1.75059 -24.0968 10.8197 -204.086 62.6855 -70.1051 58.1687 -9.10645 PRESSAVG: 103480 -52.474 -48.0874 23.0825 31.3054 -65.8308 -22.4857 0.912444 62.1284 158.316 GPRESSAVG: 103480 -55.8387 -49.2879 29.2129 47.0015 -63.7608 -12.4541 -5.94603 51.8413 160.131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103480 CPU: 271.034, 0.00255432/step Wall: 271.034, 0.00255432/step, 0.000227051 hours remaining, 205.566406 MB of memory in use. ENERGY: 103480 544.3700 1532.0447 1835.5385 82.3983 -234639.7912 22637.2151 99.4582 0.0000 26208.3348 -181700.4317 226.8876 -207908.7664 -181629.0700 226.8941 -102.5337 -67.9720 537384.8635 13.3371 13.5107 PRESSURE: 103520 230.039 173.69 67.5414 177.836 3.62968 -12.0413 35.1512 29.3257 -144.829 GPRESSURE: 103520 253.001 100.226 109.024 200.777 -17.641 119.77 -11.6931 21.3462 -33.7591 PRESSAVG: 103520 109.558 -31.075 -45.8045 3.78418 1.93414 19.5643 -39.5356 74.6006 -37.6919 GPRESSAVG: 103520 107.211 -24.8499 -50.7117 -4.88286 4.36911 13.5707 -35.4637 66.2106 -36.7773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103520 CPU: 271.136, 0.00255596/step Wall: 271.136, 0.00255596/step, 0.000198797 hours remaining, 205.566406 MB of memory in use. ENERGY: 103520 531.4844 1535.6443 1847.0432 85.3195 -234829.1357 22754.6869 104.2656 0.0000 26270.8047 -181699.8870 227.4284 -207970.6917 -181619.1821 226.9854 29.6133 67.2004 536711.9811 24.6001 24.9341 PRESSURE: 103560 -242.29 -17.0108 -41.2316 -83.5593 -241.616 121.567 -143.414 143.487 4.28025 GPRESSURE: 103560 -178.942 -9.43225 -4.15804 -36.0362 -201.513 95.0571 -181.22 200.606 7.56481 PRESSAVG: 103560 52.3668 -5.83611 42.0839 -25.7263 -124.401 52.8251 -31.952 82.9337 27.7627 GPRESSAVG: 103560 60.8441 -11.6345 42.0789 -25.2418 -132.992 50.9395 -30.3857 91.3981 28.8476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103560 CPU: 271.238, 0.00256201/step Wall: 271.238, 0.00256201/step, 0.0001708 hours remaining, 205.566406 MB of memory in use. ENERGY: 103560 536.5042 1545.0720 1847.1242 82.5702 -234504.9237 22461.3872 105.7975 0.0000 26256.7508 -181669.7177 227.3067 -207926.4685 -181600.3522 227.2139 -159.8751 -124.2969 536786.9977 -14.7571 -14.4335 PRESSURE: 103600 10.9007 -29.3897 88.1333 -160.287 216.268 14.7184 5.32722 15.328 246.236 GPRESSURE: 103600 20.8203 -3.44586 90.4876 -146.821 255.91 107.534 -18.7209 -30.3264 294.067 PRESSAVG: 103600 -67.3398 14.4731 -15.9275 -83.8077 2.02535 54.9039 -108.275 62.3383 44.193 GPRESSAVG: 103600 -67.9659 17.1316 -18.3394 -80.2538 6.79593 58.6576 -101.579 69.8263 40.7393 TIMING: 103600 CPU: 271.341, 0.00255791/step Wall: 271.341, 0.00255791/step, 0.000142106 hours remaining, 205.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103600 534.6776 1553.6943 1847.0615 83.8671 -234850.0247 22969.4215 108.8556 0.0000 26231.1350 -181521.3122 227.0850 -207752.4472 -181447.3792 226.9521 157.8016 190.2657 535948.1305 -7.0405 -6.8102 PRESSURE: 103640 -242.077 -109.943 56.9677 -207.676 -83.0451 59.8024 26.417 42.1768 -79.0371 GPRESSURE: 103640 -173.38 -87.7935 39.9795 -269.572 -89.9007 22.5925 116.289 58.0293 -28.9648 PRESSAVG: 103640 -95.2576 -64.3196 66.7564 -187.934 154.165 131.049 15.4446 122.305 10.289 GPRESSAVG: 103640 -92.561 -65.08 66.2687 -192.124 153.23 135.244 11.9625 115.276 8.7946 TIMING: 103640 CPU: 271.442, 0.00254398/step Wall: 271.442, 0.00254398/step, 0.000113066 hours remaining, 205.566406 MB of memory in use. ENERGY: 103640 536.3227 1490.6840 1848.7092 85.6516 -234546.9762 22613.1239 113.0654 0.0000 26408.5709 -181450.8484 228.6210 -207859.4193 -181371.1586 227.0694 -134.7197 -97.4153 536908.3007 23.0656 23.1546 PRESSURE: 103680 -147.574 -67.519 -6.15268 -140.588 50.0468 -85.1834 5.69954 -101.386 205.251 GPRESSURE: 103680 -70.857 -104.742 -34.6107 -67.978 61.0842 -82.4836 23.9966 -78.1214 215.262 PRESSAVG: 103680 -26.5684 -16.689 127.169 -101.29 48.768 11.6671 110.79 -8.61792 -85.0848 GPRESSAVG: 103680 -29.1944 -10.4495 124.026 -104.338 55.3797 6.73792 113.471 4.98591 -89.5005 TIMING: 103680 CPU: 271.545, 0.00256466/step Wall: 271.545, 0.00256466/step, 8.54885e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 103680 500.2705 1519.9577 1849.9044 80.7876 -234863.4210 22927.7063 102.8447 0.0000 26453.0846 -181428.8652 229.0064 -207881.9498 -181349.9542 227.7703 35.9077 68.4964 536761.4443 -20.9617 -21.1051 PRESSURE: 103720 -7.43722 -116.056 14.4908 -186.043 -142.907 37.5 95.8502 -27.1065 -382.512 GPRESSURE: 103720 33.0225 -102.88 0.895188 -178.892 -138.643 4.66827 129.198 -83.6823 -328.121 PRESSAVG: 103720 -106.123 -61.3323 -24.2761 -125.355 30.6917 6.16501 29.5587 -20.9531 69.7607 GPRESSAVG: 103720 -108.295 -68.8242 -14.2258 -122.938 26.9025 0.154523 24.3846 -24.4672 74.2247 TIMING: 103720 CPU: 271.647, 0.00256173/step Wall: 271.647, 0.00256173/step, 5.69274e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 103720 501.1869 1564.0768 1868.7506 95.3329 -234237.4782 22412.2622 94.2441 0.0000 26238.1804 -181463.4443 227.1459 -207701.6247 -181384.0444 227.3008 -177.6185 -144.5805 537220.3925 -1.8903 -2.3892 PRESSURE: 103760 133.445 -27.3667 -45.4617 -92.6554 83.5166 68.6013 -10.7253 -9.76339 304.69 GPRESSURE: 103760 145.101 -35.5267 -9.40144 -164.309 128.039 69.5366 -56.8534 -71.0137 346.57 PRESSAVG: 103760 21.6737 0.31925 29.0487 -56.675 40.1956 28.5876 104.313 -48.1667 -33.0958 GPRESSAVG: 103760 25.0095 -1.57011 26.9902 -64.8341 39.5971 42.1646 104.28 -50.0375 -33.3848 TIMING: 103760 CPU: 271.749, 0.00254708/step Wall: 271.749, 0.00254708/step, 2.83008e-05 hours remaining, 205.566406 MB of memory in use. ENERGY: 103760 522.6518 1553.2541 1854.5847 85.0924 -234521.3330 22800.0656 101.3504 0.0000 26256.7048 -181347.6293 227.3063 -207604.3341 -181268.3225 227.0287 173.8839 206.5698 536549.4141 9.5912 10.4073 PRESSURE: 103800 10.9018 98.3881 25.042 79.1795 49.5114 11.043 57.8279 -58.7065 -287.549 GPRESSURE: 103800 59.8629 116.356 25.4661 43.4739 76.5392 -58.7907 -4.55148 -96.3295 -255.48 PRESSAVG: 103800 -18.9819 1.04944 -69.408 -53.5147 17.5758 20.2416 -48.3742 -55.9114 -41.0143 GPRESSAVG: 103800 -24.9179 7.15022 -79.2143 -46.4899 23.5138 9.34918 -49.6119 -56.1894 -40.1654 TIMING: 103800 CPU: 271.851, 0.00254286/step Wall: 271.851, 0.00254286/step, 0 hours remaining, 205.566406 MB of memory in use. ENERGY: 103800 501.6684 1546.3654 1853.5356 95.7891 -234147.2463 22358.7576 101.4771 0.0000 26407.7578 -181281.8952 228.6140 -207689.6530 -181205.2784 227.7301 -75.7121 -39.6925 536634.5231 -14.1401 -13.8565 TCL: Setting parameter langevintemp to 232 TCL: Setting parameter langevinpistontemp to 232 TCL: Running for 600 steps PRESSURE: 103800 9.15054 96.7076 22.3697 77.4993 49.9652 10.9895 55.1556 -58.7598 -283.794 GPRESSURE: 103800 59.5027 116.195 25.6672 43.3134 76.1165 -58.4128 -4.35049 -95.9514 -254.779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 103800 501.6684 1546.3654 1853.5356 95.7891 -234147.2471 22358.7576 101.4771 0.0000 26406.9736 -181282.6802 228.6072 -207689.6537 -181205.9573 228.6072 -74.8928 -39.7201 536634.5231 -74.8928 -39.7201 PRESSURE: 103840 149.424 25.6574 136.499 0.818772 -5.27569 135.222 190.036 69.6495 238.997 GPRESSURE: 103840 182.85 17.7483 226.752 4.01269 33.3387 167.515 177.835 80.5822 278.952 PRESSAVG: 103840 -21.7857 72.2438 -63.8502 66.5376 -58.6301 88.9328 -10.0577 13.2648 30.7168 GPRESSAVG: 103840 -19.1814 68.2476 -56.4411 68.3384 -62.6676 89.4233 -4.60714 14.3732 33.4001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103840 CPU: 271.959, 0.00256522/step Wall: 271.959, 0.00256522/step, 0.000399035 hours remaining, 205.566406 MB of memory in use. ENERGY: 103840 510.4842 1557.1588 1852.8920 86.9383 -234363.5430 22619.7819 100.8067 0.0000 26388.7240 -181246.7571 228.4492 -207635.4811 -181171.8479 228.1022 127.7152 165.0466 535590.8235 -16.5664 -16.1496 PRESSURE: 103880 -179.934 -30.2955 -73.5013 -162.924 -207.415 -5.51926 -36.554 -0.29926 -62.5368 GPRESSURE: 103880 -93.3521 -39.4012 -39.3277 -110.036 -214.307 -64.0602 -108.504 -64.6644 -27.2423 PRESSAVG: 103880 107.193 80.3699 50.6273 -10.112 36.9523 70.4259 95.5034 41.4949 7.45251 GPRESSAVG: 103880 108.508 87.2027 48.0436 -9.92105 37.5661 71.1543 94.2745 34.0842 5.63967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103880 CPU: 272.062, 0.00256383/step Wall: 272.062, 0.00256383/step, 0.000370332 hours remaining, 205.566406 MB of memory in use. ENERGY: 103880 525.3349 1550.6953 1864.4121 85.3227 -234062.7185 22335.7762 96.0688 0.0000 26316.6764 -181288.4320 227.8255 -207605.1084 -181206.4924 228.1780 -149.9620 -111.6336 535954.2671 50.5325 50.5713 PRESSURE: 103920 -249.543 -127.735 -48.0317 -254.841 59.959 -12.7628 -1.38036 71.9078 -127.424 GPRESSURE: 103920 -222.094 -38.5724 55.9627 -251.203 87.9088 22.9043 2.59476 166.344 -83.9475 PRESSAVG: 103920 -63.8695 -15.6502 -35.1022 -153.353 -71.6543 -16.8645 5.83491 32.7642 34.8282 GPRESSAVG: 103920 -61.0667 -25.2076 -42.7324 -152.237 -74.3212 -13.6981 10.1528 34.1598 36.3096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103920 CPU: 272.165, 0.00256585/step Wall: 272.165, 0.00256585/step, 0.000342114 hours remaining, 205.566406 MB of memory in use. ENERGY: 103920 519.9150 1560.1216 1847.9776 87.3302 -234054.4105 22391.2376 102.4885 0.0000 26313.7833 -181231.5566 227.8004 -207545.3399 -181152.8632 227.4662 -105.6693 -72.7110 536622.1325 -33.5652 -33.0261 PRESSURE: 103960 -68.2287 -97.1044 45.1195 -161.604 165.329 115.994 128.801 238.053 34.216 GPRESSURE: 103960 -17.029 -41.0447 79.402 -179.811 179.294 59.7228 100.269 271.068 76.4208 PRESSAVG: 103960 -24.0525 -38.5999 8.89113 -137.964 55.5535 34.5288 86.3707 132.304 68.6604 GPRESSAVG: 103960 -22.8571 -29.1951 15.6347 -138.316 56.746 25.0868 80.3335 135.555 64.4286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103960 CPU: 272.267, 0.00256217/step Wall: 272.267, 0.00256217/step, 0.000313155 hours remaining, 205.566406 MB of memory in use. ENERGY: 103960 489.0788 1549.3158 1832.6896 82.1998 -234229.2903 22532.9966 103.1409 0.0000 26417.4885 -181222.3803 228.6982 -207639.8688 -181145.0673 228.4778 43.7722 79.5618 536394.6001 33.3871 32.7725 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104000 82.0302 -218.744 -202.174 -301.02 -114.555 -72.8028 -120.498 102.154 -76.959 GPRESSURE: 104000 146.896 -262.686 -207.596 -265.088 -95.2983 -78.0793 -142.727 149.763 -50.0719 PRESSAVG: 104000 66.716 10.0087 -215.596 -64.9184 33.1764 -37.6273 -129.81 114.556 -15.5551 GPRESSAVG: 104000 60.9819 9.1489 -204.399 -67.7278 35.5302 -28.3724 -131.717 109.967 -12.0393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104000 CPU: 272.406, 0.00347236/step Wall: 272.406, 0.00347236/step, 0.000385818 hours remaining, 205.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104000 502.4519 1534.8004 1847.0095 87.6313 -233972.5171 22433.8071 99.4272 0.0000 26293.0006 -181174.3891 227.6205 -207467.3896 -181100.5199 227.8917 -36.4947 0.5088 537173.1433 28.1125 28.1576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 PRESSURE: 104040 -237.655 126.081 -30.7209 114.225 48.4511 -70.9628 -23.7669 100.662 -317.237 GPRESSURE: 104040 -196.821 139.315 -1.27427 145.712 74.9682 -95.4133 6.75406 123.107 -270.031 PRESSAVG: 104040 19.5047 8.53276 -105.849 -46.6409 -63.9135 -87.5074 -48.2236 81.6971 -73.9978 GPRESSAVG: 104040 17.0099 5.14736 -112.015 -46.2796 -63.1468 -91.8817 -48.5437 84.8094 -72.1095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104040 CPU: 272.511, 0.00262044/step Wall: 272.511, 0.00262044/step, 0.000262044 hours remaining, 205.566406 MB of memory in use. ENERGY: 104040 521.6817 1567.5017 1840.6740 75.3565 -234002.4229 22426.0174 102.3874 0.0000 26300.8503 -181167.9538 227.6885 -207468.8040 -181093.2545 227.7635 -168.8134 -130.6280 538141.8177 -39.4689 -39.4155 PRESSURE: 104080 -203.89 3.175 61.8193 75.9211 -129.379 99.2205 -47.1245 231.1 111.693 GPRESSURE: 104080 -164.524 44.9207 -8.19278 144.566 -117.862 113.071 -9.08166 255.63 178.218 PRESSAVG: 104080 -55.6955 39.866 -42.5452 88 23.361 -93.4765 -90.6859 65.8752 53.5816 GPRESSAVG: 104080 -53.2515 47.076 -44.5552 89.135 20.6595 -91.8328 -86.6001 66.7847 54.6678 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104080 CPU: 272.613, 0.00256226/step Wall: 272.613, 0.00256226/step, 0.000227756 hours remaining, 205.566406 MB of memory in use. ENERGY: 104080 527.2159 1534.3564 1848.2656 83.4750 -234264.9236 22606.2564 101.3054 0.0000 26430.4736 -181133.5752 228.8106 -207564.0488 -181060.4454 228.2152 -73.8587 -34.7224 537373.8100 7.0824 7.3586 PRESSURE: 104120 92.7455 9.69718 38.8003 83.8047 -45.6749 -96.2598 -92.4413 -93.3008 8.19491 GPRESSURE: 104120 116.647 -2.90564 -29.8371 71.3232 19.8606 -122.051 -99.2276 -105.702 34.9065 PRESSAVG: 104120 -62.2719 -24.5577 9.43258 55.6626 -26.9812 -32.3668 -121.303 35.4161 87.9801 GPRESSAVG: 104120 -59.7083 -29.7175 10.5039 51.9346 -28.9333 -30.0508 -117.354 30.7473 85.8838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104120 CPU: 272.715, 0.00255154/step Wall: 272.715, 0.00255154/step, 0.000198453 hours remaining, 205.566406 MB of memory in use. ENERGY: 104120 513.4690 1579.7263 1838.8746 84.6955 -234099.9223 22587.7385 103.4837 0.0000 26241.5646 -181150.3702 227.1752 -207391.9347 -181083.0946 228.3939 18.4218 57.1381 536895.4827 -0.4243 -0.9193 LDB: ============= START OF LOAD BALANCING ============== 276.293 LDB: ============== END OF LOAD BALANCING =============== 276.293 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 276.295 PRESSURE: 104160 -47.8005 -52.46 16.5223 -41.121 96.611 193.934 -69.8166 152.452 -56.68 GPRESSURE: 104160 -56.4824 36.0023 -48.2673 19.0758 125.542 200.648 -36.4513 100.907 23.1549 PRESSAVG: 104160 -19.9407 -6.8807 92.9887 30.8783 -92.6425 35.8977 -16.7998 7.73432 46.8831 GPRESSAVG: 104160 -18.6333 3.53177 87.1941 33.7527 -87.7424 25.7783 -16.6321 17.0138 41.8457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104160 CPU: 272.82, 0.0026227/step Wall: 272.82, 0.0026227/step, 0.000174847 hours remaining, 207.320312 MB of memory in use. ENERGY: 104160 533.5382 1585.3572 1843.3599 76.5121 -234220.2086 22693.4704 103.0647 0.0000 26352.1270 -181032.7792 228.1324 -207384.9063 -180960.2369 228.6732 -2.6232 30.7383 536888.3055 -21.9000 -21.5100 PRESSURE: 104200 -233.067 63.8358 -106.117 86.1775 -279.86 9.81364 -153.763 -55.3223 -56.3943 GPRESSURE: 104200 -199.239 71.3966 -217.685 64.4833 -253.6 64.9389 -147.799 -126.571 -17.0575 PRESSAVG: 104200 11.9842 -4.95493 -8.88328 15.0753 2.3777 18.6392 -74.9935 -36.884 79.6926 GPRESSAVG: 104200 10.7655 -13.9347 -9.12232 14.4502 -1.73633 30.2111 -71.7122 -39.2664 84.6191 TIMING: 104200 CPU: 272.923, 0.00256186/step Wall: 272.923, 0.00256186/step, 0.000142326 hours remaining, 207.519531 MB of memory in use. ENERGY: 104200 509.4261 1599.6871 1849.7383 78.3631 -233971.0272 22404.7828 95.6106 0.0000 26391.9514 -181041.4678 228.4772 -207433.4192 -180964.7171 229.3241 -189.7738 -156.6321 537822.8104 31.3515 31.2161 LDB: ============= START OF LOAD BALANCING ============== 276.551 LDB: Largest compute 5788 load 0.018309 is 15.4% of average load 0.119160 LDB: Average compute 0.001353 is 1.1% of average load 0.119160 LDB: TIME 276.554 LOAD: AVG 0.11916 MAX 0.168053 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.52 MB LDB: TIME 276.555 LOAD: AVG 0.11916 MAX 0.168053 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.52 MB LDB: TIME 276.555 LOAD: AVG 0.11916 MAX 0.168053 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.52 MB LDB: ============== END OF LOAD BALANCING =============== 276.557 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 276.561 PRESSURE: 104240 25.836 101.931 50.5602 48.2065 -223.579 206.127 26.0634 138.539 80.454 GPRESSURE: 104240 61.3832 124.666 59.4192 96.1098 -209.24 193.461 -44.5069 156.619 132.712 PRESSAVG: 104240 -158.491 55.0979 73.3516 49.6413 -49.3671 88.6231 46.8185 24.5624 135.674 GPRESSAVG: 104240 -160.109 59.4697 68.5601 52.9012 -46.4207 86.7886 37.197 30.7994 133.438 TIMING: 104240 CPU: 273.035, 0.00281559/step Wall: 273.035, 0.00281559/step, 0.000125137 hours remaining, 204.191406 MB of memory in use. ENERGY: 104240 487.8969 1558.2540 1849.2365 78.7296 -234077.1807 22502.0824 103.9176 0.0000 26457.3307 -181039.7330 229.0431 -207497.0637 -180962.4112 228.7124 -39.0963 -5.0485 537321.0687 -24.0615 -24.3636 PRESSURE: 104280 25.9482 191.474 -32.5608 117.211 158.273 52.6562 -92.4442 30.3704 112.101 GPRESSURE: 104280 67.8978 94.2387 -60.4761 208.738 182.824 100.819 -79.0007 23.0462 155.947 PRESSAVG: 104280 55.1738 57.9665 129.772 -17.4004 -18.5788 78.7354 78.3864 28.6309 59.0829 GPRESSAVG: 104280 55.3144 46.6932 135.009 -20.7292 -22.3754 78.6475 77.8256 21.401 62.3318 TIMING: 104280 CPU: 273.138, 0.0025638/step Wall: 273.138, 0.0025638/step, 8.54598e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 104280 483.7065 1565.2925 1843.8610 79.4712 -234247.5875 22738.4509 108.4199 0.0000 26368.7087 -181059.6768 228.2759 -207428.3855 -180983.9853 228.6393 98.7740 135.5563 537339.5459 31.8927 31.7570 PRESSURE: 104320 -254.14 -0.549097 31.6552 -22.6577 -151.659 92.0647 27.5657 109.404 -162.078 GPRESSURE: 104320 -189.9 -67.3955 44.6721 26.8694 -112.476 21.8653 -34.2561 96.7086 -156.498 PRESSAVG: 104320 -58.0449 146.707 41.5297 93.8292 91.2018 -4.18947 13.2301 -10.9816 3.57795 GPRESSAVG: 104320 -55.3691 151.158 46.5111 93.8019 91.8918 -1.35775 17.5511 -18.4071 0.598001 TIMING: 104320 CPU: 273.24, 0.00255866/step Wall: 273.24, 0.00255866/step, 5.68592e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 104320 544.7122 1553.2403 1866.1677 79.4665 -234177.9912 22523.8798 109.3109 0.0000 26417.0414 -181084.1724 228.6944 -207501.2138 -181009.3915 229.6402 -189.2927 -152.9580 537903.4811 12.2449 12.3736 PRESSURE: 104360 104.18 143.476 87.9371 154.53 -194.359 -204.241 28.0266 -151.931 353.469 GPRESSURE: 104360 186.075 128.169 58.3387 123.688 -218.366 -200.429 8.46547 -154.262 401.047 PRESSAVG: 104360 52.4478 31.4314 11.721 33.6629 -98.7236 -13.4953 -13.1317 28.8993 77.1566 GPRESSAVG: 104360 55.2877 35.0385 8.04411 31.4449 -102.099 -23.6954 -17.9509 45.9714 78.2962 TIMING: 104360 CPU: 273.344, 0.00258387/step Wall: 273.344, 0.00258386/step, 2.87096e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 104360 499.6621 1510.8166 1855.1393 84.9976 -234355.0686 22775.7264 108.9932 0.0000 26428.6438 -181091.0895 228.7948 -207519.7333 -181010.4605 228.0873 87.7632 122.9186 537156.2876 10.2936 10.4951 PRESSURE: 104400 99.3966 -48.5209 -46.5614 0.912744 -60.6915 -16.4203 -113.162 33.8174 39.6711 GPRESSURE: 104400 127.089 -147.631 23.8228 28.3083 -30.3973 -69.6051 -163.378 77.6564 92.785 PRESSAVG: 104400 -74.3993 -23.9077 7.88394 -0.560349 -97.2869 -94.6223 -70.9167 -38.3921 160.374 GPRESSAVG: 104400 -74.0185 -29.7143 8.98564 9.25488 -91.7272 -93.7491 -61.0149 -41.5348 154.884 TIMING: 104400 CPU: 273.446, 0.00256718/step Wall: 273.446, 0.00256718/step, 0 hours remaining, 204.191406 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: 104400 499.3218 1538.1420 1844.1785 85.0023 -234329.6596 22632.8309 112.2828 0.0000 26611.5252 -181006.3762 230.3780 -207617.9014 -180926.8256 228.3201 26.1254 63.1590 537485.2071 -3.7708 -3.6204 TCL: Setting parameter langevintemp to 233 TCL: Setting parameter langevinpistontemp to 233 TCL: Running for 600 steps PRESSURE: 104400 103.314 -51.7395 -47.1251 -2.30649 -59.5133 -17.6517 -113.726 32.5856 40.3507 GPRESSURE: 104400 127.626 -147.415 24.3625 28.5236 -30.9489 -69.3905 -162.838 77.8706 92.9662 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 499.3218 1538.1420 1844.1785 85.0023 -234329.6592 22632.8308 112.2828 0.0000 26610.7281 -181007.1730 230.3711 -207617.9011 -180930.8692 230.3711 28.0504 63.2144 537485.2071 28.0504 63.2144 PRESSURE: 104440 249.496 115.204 -79.5021 163.327 174.102 -93.1435 -103.513 -53.3237 72.2452 GPRESSURE: 104440 327.689 120.858 -35.6673 169.27 176.197 -101.873 -132.693 -24.6147 106.061 PRESSAVG: 104440 100.553 -63.5035 17.6278 -6.50977 -100.774 42.8295 -23.4672 87.3133 -2.63147 GPRESSAVG: 104440 101.06 -64.3136 15.7765 -3.83845 -101.783 53.3867 -33.1433 75.7551 -0.744406 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104440 CPU: 273.555, 0.00256123/step Wall: 273.555, 0.00256123/step, 0.000398414 hours remaining, 204.191406 MB of memory in use. ENERGY: 104440 500.3629 1559.2213 1842.5528 90.5527 -234051.4332 22692.7016 102.2087 0.0000 26311.6251 -180952.2081 227.7818 -207263.8332 -180878.0499 228.5309 165.2811 203.3159 537160.2069 -0.9509 -0.4892 PRESSURE: 104480 -17.4531 78.775 143.926 80.8702 -249.021 -69.3969 120.785 -61.1599 65.7613 GPRESSURE: 104480 -15.8451 33.6239 122.224 43.2165 -238.511 -95.5234 138.656 -63.616 161.708 PRESSAVG: 104480 89.021 20.4426 -60.5589 51.7083 -189.416 -102.535 -70.6365 -81.4126 73.8011 GPRESSAVG: 104480 89.2944 19.9433 -51.0998 49.6408 -189.609 -106.162 -74.7624 -79.3371 75.0871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104480 CPU: 273.656, 0.00254761/step Wall: 273.656, 0.00254761/step, 0.000367989 hours remaining, 204.191406 MB of memory in use. ENERGY: 104480 521.6581 1546.1022 1846.9426 83.9259 -233679.9405 22265.5530 97.2513 0.0000 26360.7397 -180957.7679 228.2069 -207318.5075 -180887.0974 228.4096 -66.9042 -30.8828 537348.7217 -8.8647 -8.4093 PRESSURE: 104520 121.06 -103.601 9.95841 -130.025 -147.209 135.02 -26.6596 148.399 1.80552 GPRESSURE: 104520 123.778 -89.4116 5.19994 -65.5133 -60.8374 188.755 1.78826 90.8072 17.4176 PRESSAVG: 104520 155.873 -39.4531 24.6761 -72.2704 -168 64.9641 -9.32804 71.8627 -30.7149 GPRESSAVG: 104520 154.881 -37.2166 16.6234 -78.7604 -164.028 64.122 5.06055 80.0834 -33.4263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104520 CPU: 273.759, 0.0025513/step Wall: 273.759, 0.0025513/step, 0.000340174 hours remaining, 204.191406 MB of memory in use. ENERGY: 104520 531.9434 1522.4243 1844.9932 79.7029 -234047.7323 22645.4405 99.6056 0.0000 26383.6053 -180940.0171 228.4049 -207323.6224 -180863.0824 228.5173 -8.1143 26.7861 537183.5421 -14.2805 -14.1910 PRESSURE: 104560 -129.933 45.9414 26.5142 52.5864 -129.939 3.46517 -15.1245 8.09746 -106.996 GPRESSURE: 104560 -145.937 -33.0643 102.777 156.984 -130.902 -10.3632 -44.7889 29.5687 13.5857 PRESSAVG: 104560 44.29 -47.9947 23.716 -55.7527 -43.2019 12.424 -19.5092 22.3722 6.89674 GPRESSAVG: 104560 40.7041 -56.9712 29.1971 -53.9855 -46.5827 19.0501 -31.7437 14.0416 14.981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104560 CPU: 273.861, 0.00256198/step Wall: 273.861, 0.00256198/step, 0.000313131 hours remaining, 204.191406 MB of memory in use. ENERGY: 104560 504.8837 1528.7079 1823.4446 94.9051 -234039.7801 22561.0031 99.1688 0.0000 26482.6901 -180944.9768 229.2627 -207427.6668 -180866.4892 228.0686 -122.2893 -87.7511 537384.4635 2.6616 3.0341 PRESSURE: 104600 -43.3221 73.9853 183.875 89.7014 36.31 -34.5499 184.815 26.7831 223.91 GPRESSURE: 104600 -47.8005 22.4517 138.34 96.6692 87.9332 -107.54 208.382 102.389 284.309 PRESSAVG: 104600 -138.355 17.7704 30.0372 40.0971 52.6747 59.174 15.1568 91.7359 90.0138 GPRESSAVG: 104600 -137.748 31.8474 15.1726 43.5785 56.6313 53.8362 22.6896 92.4249 85.542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104600 CPU: 273.963, 0.00255555/step Wall: 273.963, 0.00255555/step, 0.00028395 hours remaining, 204.191406 MB of memory in use. ENERGY: 104600 522.1173 1546.9773 1847.5521 86.1279 -233915.9716 22539.8417 102.6623 0.0000 26330.4651 -180940.2278 227.9449 -207270.6929 -180863.2270 228.4871 72.2994 108.1474 536864.6942 1.4446 1.4752 PRESSURE: 104640 -115.254 83.7973 -55.6436 41.3146 41.517 -92.2961 -54.1471 1.65077 189.957 GPRESSURE: 104640 -98.1941 43.005 -40.2003 51.4947 85.7226 -74.6952 -131.779 46.6518 226.815 PRESSAVG: 104640 -158.727 54.1693 4.84948 27.1656 168.946 -11.0214 17.6308 66.6623 68.3235 GPRESSAVG: 104640 -158.483 46.9021 18.169 22.6794 165.776 -13.1835 11.5626 76.8509 72.4881 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104640 CPU: 274.065, 0.00255336/step Wall: 274.065, 0.00255336/step, 0.000255336 hours remaining, 204.191406 MB of memory in use. ENERGY: 104640 519.4402 1577.4805 1835.4902 80.2141 -233980.2444 22566.0709 106.8920 0.0000 26395.6290 -180899.0275 228.5090 -207294.6566 -180825.9168 228.5526 38.7401 71.4477 536735.7907 26.1808 26.5937 PRESSURE: 104680 -0.785975 76.2955 -78.3654 -82.3749 18.6214 155.473 -117.713 219.466 31.2652 GPRESSURE: 104680 13.8026 159.694 -88.1584 -137.527 86.4965 118.155 -70.7435 314.823 48.66 PRESSAVG: 104680 -76.7287 23.4877 -18.0137 -69.478 -29.0089 -4.26195 -33.7968 74.9034 103.577 GPRESSAVG: 104680 -73.8963 31.5123 -20.8694 -73.3778 -30.8715 -4.10941 -26.2591 71.0749 103.756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104680 CPU: 274.167, 0.0025412/step Wall: 274.167, 0.00254121/step, 0.000225885 hours remaining, 204.191406 MB of memory in use. ENERGY: 104680 502.7588 1492.1468 1860.8050 89.3064 -234239.0083 22756.1353 103.3237 0.0000 26538.3678 -180896.1645 229.7447 -207434.5324 -180823.7592 229.3828 16.3669 49.6530 537020.6913 -0.7203 -0.3372 PRESSURE: 104720 -20.5207 49.4319 90.045 -133.077 89.9602 48.5802 58.2317 65.4821 182.667 GPRESSURE: 104720 24.3041 90.5696 97.895 -201.48 117.957 80.9611 119.04 2.26357 220.94 PRESSAVG: 104720 11.2454 84.4252 11.9952 -90.0639 -21.6489 57.4716 -21.6828 94.9175 73.6303 GPRESSAVG: 104720 8.55739 86.385 14.6679 -87.1246 -17.4887 62.9091 -23.1681 89.449 71.5065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104720 CPU: 274.269, 0.00254277/step Wall: 274.269, 0.00254277/step, 0.000197771 hours remaining, 204.191406 MB of memory in use. ENERGY: 104720 506.0724 1534.2100 1831.6624 87.2080 -233916.0168 22668.1370 102.4315 0.0000 26355.2083 -180831.0873 228.1591 -207186.2956 -180755.5836 229.6057 84.0354 121.0669 536527.4425 21.0756 20.8584 PRESSURE: 104760 -100.796 120.829 84.843 14.3151 -167.317 0.541611 36.5655 3.25357 -49.8005 GPRESSURE: 104760 -79.2098 52.8457 75.2854 80.0143 -119.496 -28.21 31.9638 55.9681 -23.2736 PRESSAVG: 104760 -98.0983 70.5695 45.7882 -84.5533 30.2351 1.91769 9.36021 9.25656 42.2983 GPRESSAVG: 104760 -94.2838 64.629 46.1031 -80.9045 28.7422 -3.09101 2.41954 12.4048 38.0928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104760 CPU: 274.371, 0.00254712/step Wall: 274.371, 0.00254712/step, 0.000169808 hours remaining, 204.191406 MB of memory in use. ENERGY: 104760 514.7844 1540.6437 1857.6816 76.2042 -233665.4077 22350.5444 97.4985 0.0000 26441.7084 -180786.3426 228.9079 -207228.0510 -180708.4553 229.3153 -105.9711 -73.9930 537388.4781 -8.5216 -9.1496 PRESSURE: 104800 -17.514 -32.5091 -16.6233 -11.8536 128.766 133.869 -112.166 108.909 -21.4691 GPRESSURE: 104800 4.63575 -69.0399 -48.6571 76.9067 156.483 114.82 -137.191 87.0487 35.317 PRESSAVG: 104800 -43.6206 -30.583 -47.6438 -67.3085 -81.6999 116.352 -122.641 110.054 35.1976 GPRESSAVG: 104800 -51.9608 -24.4077 -48.8587 -73.3685 -79.2645 121.857 -117.343 99.4689 41.4094 TIMING: 104800 CPU: 274.473, 0.00255277/step Wall: 274.473, 0.00255277/step, 0.000141821 hours remaining, 204.191406 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: 104800 480.1714 1536.3033 1823.3008 86.5943 -233912.9156 22596.0930 101.0046 0.0000 26568.6575 -180720.7907 230.0069 -207289.4482 -180643.8716 229.0363 29.9278 65.4786 537098.2900 -30.0409 -29.9386 PRESSURE: 104840 61.6276 130.374 45.0771 256.784 69.5909 244.033 -34.5415 181.076 114.293 GPRESSURE: 104840 135.453 168.501 93.4147 171.974 50.2445 264.209 -9.81025 178.685 168.638 PRESSAVG: 104840 -111.47 67.3771 19.4282 145.745 39.1309 183.316 -70.5182 138.675 175.095 GPRESSAVG: 104840 -104.28 61.0194 21.0651 150.897 36.7809 186.692 -69.9205 146.191 169.943 TIMING: 104840 CPU: 274.575, 0.00255687/step Wall: 274.575, 0.00255687/step, 0.000113639 hours remaining, 204.191406 MB of memory in use. ENERGY: 104840 479.7821 1542.0892 1864.2378 93.0214 -233866.0881 22663.6435 109.4872 0.0000 26432.8308 -180680.9961 228.8310 -207113.8269 -180607.9491 229.3176 81.8372 118.1120 537764.8222 34.2519 34.1478 PRESSURE: 104880 -173.062 6.33416 -10.2066 175.844 -81.3452 -32.7641 -11.5281 -60.3302 -16.1631 GPRESSURE: 104880 -162.269 65.9242 7.30088 96.7341 -52.8886 -11.9145 -15.8145 -79.3979 64.6745 PRESSAVG: 104880 -21.6639 17.6068 5.97153 168.888 -97.9102 78.8118 -33.4919 30.2541 -45.6246 GPRESSAVG: 104880 -31.1828 18.0722 10.5434 163.598 -94.3928 71.1621 -37.5498 37.3489 -39.9532 TIMING: 104880 CPU: 274.677, 0.00255717/step Wall: 274.677, 0.00255717/step, 8.52389e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 104880 521.9378 1552.2310 1828.1255 83.7729 -233726.7146 22499.6818 102.3810 0.0000 26456.0369 -180682.5477 229.0319 -207138.5846 -180604.4049 229.3777 -90.1901 -50.1610 538197.0554 -55.0662 -55.1763 PRESSURE: 104920 -42.3408 -65.1395 -113.688 31.8485 -96.7943 -25.3562 -107.228 25.2272 237.891 GPRESSURE: 104920 35.7755 -81.4672 -144.828 75.7415 -105.186 -56.4037 -105.217 1.77664 294.7 PRESSAVG: 104920 -34.1851 -105.015 -50.4991 33.7921 25.0833 106.97 -37.3398 123.977 132.756 GPRESSAVG: 104920 -28.3511 -105.769 -60.8846 32.5801 23.2419 104.635 -38.5189 127.588 130.512 TIMING: 104920 CPU: 274.78, 0.00255944/step Wall: 274.78, 0.00255944/step, 5.68765e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 104920 504.2121 1493.2256 1829.4786 85.5948 -233763.7434 22654.8969 103.6363 0.0000 26475.6531 -180617.0461 229.2018 -207092.6992 -180536.1822 229.0954 32.9188 75.0967 537277.0465 41.2180 41.8010 PRESSURE: 104960 -80.5773 -6.93866 -39.1901 -14.7286 -179.291 -4.29608 -39.7963 59.43 -268.842 GPRESSURE: 104960 -94.7188 -31.7853 -21.5322 56.0184 -118.846 -15.3535 16.7182 75.4639 -206.53 PRESSAVG: 104960 65.87 -59.0952 -57.9329 -18.9638 -84.4666 -86.5937 -55.3014 -33.4868 103.473 GPRESSAVG: 104960 71.0161 -64.5157 -55.2218 -7.48431 -89.3638 -86.0735 -48.7533 -45.5069 102.54 TIMING: 104960 CPU: 274.882, 0.0025513/step Wall: 274.882, 0.0025513/step, 2.83478e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 104960 499.6254 1537.8493 1839.4118 77.4145 -233601.5879 22234.8051 97.7506 0.0000 26747.3972 -180567.3341 231.5543 -207314.7313 -180489.9101 229.7229 -176.2366 -140.0315 537877.8475 28.2920 28.0641 PRESSURE: 105000 72.1055 -85.872 29.9373 -118.486 89.9279 17.3378 11.1546 65.0554 -58.1084 GPRESSURE: 105000 156.163 4.66399 -13.2621 -90.4694 119.455 44.6521 32.019 49.3599 -57.3481 PRESSAVG: 105000 51.8185 2.40656 -30.3369 -27.7534 -72.4492 34.6913 -43.0903 102.582 -14.3856 GPRESSAVG: 105000 44.8888 11.2458 -34.073 -28.332 -68.3134 32.9009 -42.7283 110.714 -10.8862 TIMING: 105000 CPU: 274.985, 0.00258238/step Wall: 274.985, 0.00258238/step, 0 hours remaining, 204.191406 MB of memory in use. ENERGY: 105000 506.7465 1541.6783 1854.4390 87.3791 -233735.3075 22510.8994 103.5959 0.0000 26593.5799 -180536.9892 230.2227 -207130.5691 -180462.1048 230.1017 34.6416 72.7564 537669.3298 -11.6721 -11.4369 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 73.4031 -86.0312 30 -118.645 88.4791 16.7612 11.2175 64.4788 -55.6802 GPRESSURE: 105000 156.003 4.49849 -13.5082 -90.6348 118.646 44.4686 31.7729 49.1763 -56.9931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 105000 506.7465 1541.6783 1854.4390 87.3791 -233735.3064 22510.8994 103.5959 0.0000 26592.8010 -180537.7669 230.2159 -207130.5679 -180462.2612 230.2159 35.4006 72.5519 537669.3298 35.4006 72.5519 PRESSURE: 105040 5.34222 170.324 -120.195 189.698 95.544 102.99 -139.355 88.5489 88.9899 GPRESSURE: 105040 -25.4608 149.73 -93.904 106.025 175.081 137.104 -86.7458 110.822 148.895 PRESSAVG: 105040 -35.3545 -44.0039 -80.2075 -40.7699 147.539 -18.4615 -107.086 -4.43032 7.34614 GPRESSAVG: 105040 -30.6618 -42.614 -74.2456 -52.3482 141.429 -11.5799 -120.01 -11.7317 7.47793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105040 CPU: 275.126, 0.00254379/step Wall: 275.126, 0.00254379/step, 0.0003957 hours remaining, 204.191406 MB of memory in use. ENERGY: 105040 509.1052 1532.0161 1855.4945 92.7901 -234021.6316 22707.1525 102.2441 0.0000 26710.1899 -180512.6392 231.2322 -207222.8291 -180439.0455 229.9747 63.2921 99.5048 537490.4825 39.8436 39.4150 PRESSURE: 105080 -396.911 -281.996 -10.3051 -252.94 -311.189 241.501 52.3822 154.133 -244.263 GPRESSURE: 105080 -394.731 -253.267 -32.9155 -178.823 -255.335 87.3221 43.6354 241.926 -202.572 PRESSAVG: 105080 -48.3611 -93.1053 -42.4376 -68.5005 31.9277 138.646 -28.7197 85.7936 26.3053 GPRESSAVG: 105080 -49.1659 -102.415 -42.5809 -57.9011 30.9935 137.095 -21.5065 86.605 27.605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105080 CPU: 275.228, 0.0025455/step Wall: 275.228, 0.0025455/step, 0.000367684 hours remaining, 204.191406 MB of memory in use. ENERGY: 105080 533.3911 1563.1059 1840.9111 88.0646 -233380.6122 22256.4183 115.4552 0.0000 26530.4105 -180452.8555 229.6758 -206983.2660 -180370.7379 230.4923 -317.4542 -284.2126 538972.6626 3.2907 3.1442 PRESSURE: 105120 -57.7522 98.9704 -82.1051 98.5234 -30.9298 116.555 34.9597 14.7409 2.9277 GPRESSURE: 105120 -30.5081 99.3354 -113.921 65.3163 19.6731 124.676 -21.1868 48.6421 37.5253 PRESSAVG: 105120 -136.399 -40.7013 -92.8402 -20.3366 66.064 139.137 4.55005 38.8007 -30.3075 GPRESSAVG: 105120 -135.233 -37.0566 -94.1388 -27.0615 71.7598 134.184 5.61106 38.3226 -37.0707 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105120 CPU: 275.331, 0.00256409/step Wall: 275.331, 0.00256409/step, 0.000341878 hours remaining, 204.191406 MB of memory in use. ENERGY: 105120 509.4674 1584.3113 1846.9342 78.8691 -233658.0035 22482.7721 110.8772 0.0000 26478.2736 -180566.4985 229.2244 -207044.7721 -180485.4430 229.3265 -28.5848 8.8968 537678.3588 -33.5476 -33.5145 PRESSURE: 105160 107.722 171.741 38.2516 138.729 66.1228 53.0618 127.889 -41.079 58.7833 GPRESSURE: 105160 152.425 159.34 46.8789 142.573 82.8799 48.0933 103.904 12.7147 113.478 PRESSAVG: 105160 63.5469 80.1177 46.885 58.8315 39.2338 96.8533 151.752 -0.982586 147.788 GPRESSAVG: 105160 62.6425 87.8239 44.3426 53.6507 35.3387 97.1119 162.077 4.01326 153.745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105160 CPU: 275.433, 0.00254902/step Wall: 275.433, 0.00254902/step, 0.000311547 hours remaining, 204.191406 MB of memory in use. ENERGY: 105160 501.9003 1558.2064 1843.2060 88.0848 -233791.2932 22522.3307 99.8823 0.0000 26632.4142 -180545.2686 230.5589 -207177.6828 -180471.6630 229.5840 77.5425 116.2613 537548.3370 83.5228 83.9089 PRESSURE: 105200 -449.799 62.1379 -70.2357 53.8902 -447.925 -76.705 -37.0137 -106.354 -284.672 GPRESSURE: 105200 -455.817 -24.0064 -111.002 -29.4992 -407.266 -79.085 -1.04791 -163.195 -232.562 PRESSAVG: 105200 9.71836 68.8031 73.7833 52.1242 -109.155 58.34 144.484 -7.56057 -19.4117 GPRESSAVG: 105200 11.0704 62.0192 73.2017 53.9934 -108.554 60.8279 132.473 -12.732 -22.3468 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105200 CPU: 275.535, 0.00256643/step Wall: 275.535, 0.00256643/step, 0.000285159 hours remaining, 204.191406 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: 105200 531.6529 1564.9254 1841.5353 82.4219 -232953.7884 21821.7171 90.7965 0.0000 26533.9363 -180486.8029 229.7063 -207020.7392 -180415.5791 230.3101 -394.1319 -365.2150 538952.7962 -39.6162 -39.9434 PRESSURE: 105240 220.827 -44.1423 110.448 -53.2787 219.422 149.155 67.4341 147.748 307.298 GPRESSURE: 105240 241.75 -21.5632 43.5849 -125.566 238.506 124.181 85.3442 71.8793 375.572 PRESSAVG: 105240 -1.99812 27.9351 40.286 22.2887 -60.6388 27.0227 31.2915 18.9393 123.302 GPRESSAVG: 105240 -1.15414 26.3768 43.7826 25.0632 -65.4455 30.8899 37.2559 19.1464 127.196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105240 CPU: 275.638, 0.0025567/step Wall: 275.638, 0.0025567/step, 0.00025567 hours remaining, 204.191406 MB of memory in use. ENERGY: 105240 487.8976 1534.2287 1857.8114 88.3410 -233798.2449 22707.3729 98.3531 0.0000 26545.9441 -180478.2960 229.8103 -207024.2401 -180398.8409 230.2947 249.1824 285.2761 537688.3407 20.2216 20.1989 PRESSURE: 105280 12.0833 50.8092 56.1791 27.2681 64.8732 151.465 21.4523 157.641 26.8035 GPRESSURE: 105280 -19.9078 79.8297 19.9381 36.9191 126.172 110.217 17.3959 198.858 92.3679 PRESSAVG: 105280 -52.7733 -74.4234 68.3643 -88.5587 5.36068 131.817 19.5385 134.229 21.8335 GPRESSAVG: 105280 -56.0904 -72.1266 70.3088 -87.5783 16.0615 130.26 17.1816 133.722 13.7583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105280 CPU: 275.74, 0.00256059/step Wall: 275.74, 0.00256059/step, 0.000227608 hours remaining, 204.191406 MB of memory in use. ENERGY: 105280 483.7967 1546.9566 1866.8898 83.1061 -233333.3569 22278.4010 115.8838 0.0000 26532.9951 -180425.3278 229.6982 -206958.3229 -180349.4338 230.0914 34.5867 66.2109 538350.5980 -8.5264 -8.7569 PRESSURE: 105320 -111.415 -80.7569 -65.0699 -162.129 96.0367 17.5827 -58.23 62.7359 -42.786 GPRESSURE: 105320 -87.6626 -166.472 -112.328 -181.148 118.767 -41.8236 -30.5478 76.1994 8.75134 PRESSAVG: 105320 -18.6432 -12.806 81.9488 -65.9178 -104.821 20.6648 60.3136 50.366 14.7316 GPRESSAVG: 105320 -17.2408 -17.0573 79.3259 -61.4167 -110.371 22.2046 57.6651 60.1496 18.805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105320 CPU: 275.842, 0.00254996/step Wall: 275.842, 0.00254996/step, 0.00019833 hours remaining, 204.191406 MB of memory in use. ENERGY: 105320 497.5673 1520.2827 1841.4179 83.0632 -233682.1758 22585.6815 104.9123 0.0000 26698.7000 -180350.5509 231.1327 -207049.2509 -180282.2125 230.7114 -19.3880 13.2854 537928.6305 -36.2441 -36.2691 PRESSURE: 105360 -257.314 3.32224 -123.635 -110.174 -229.707 -26.2984 -63.8244 28.9127 -45.6161 GPRESSURE: 105360 -225.846 -7.22304 -121.282 -127.216 -213.423 -37.3578 -79.0611 58.0657 -1.03322 PRESSAVG: 105360 -149.62 -32.008 -18.8741 -123.059 13.0557 28.4723 20.7204 75.281 129.622 GPRESSAVG: 105360 -147.017 -26.8868 -22.5398 -119.001 14.0656 29.6233 31.0239 65.4429 125.28 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105360 CPU: 275.944, 0.00256017/step Wall: 275.944, 0.00256017/step, 0.000170678 hours remaining, 204.191406 MB of memory in use. ENERGY: 105360 541.3806 1538.8309 1851.1706 85.5649 -233279.0460 22265.6112 94.5276 0.0000 26628.3779 -180273.5823 230.5239 -206901.9602 -180195.2588 231.0773 -177.5457 -146.7673 539230.5520 -2.3140 -2.5573 PRESSURE: 105400 -200.627 -73.073 -19.5559 -161.51 -95.1621 48.6904 103.83 89.5036 66.8299 GPRESSURE: 105400 -107.489 -12.9583 14.1427 -68.9773 -88.537 46.6263 112.651 59.1842 57.6589 PRESSAVG: 105400 -36.8404 24.6097 -137.378 -84.4167 20.7482 -13.8696 -48.922 35.1337 93.855 GPRESSAVG: 105400 -39.7055 23.2778 -124.095 -92.9723 21.7538 -22.0976 -57.3746 40.4714 96.064 TIMING: 105400 CPU: 276.047, 0.00255688/step Wall: 276.047, 0.00255688/step, 0.000142049 hours remaining, 204.191406 MB of memory in use. ENERGY: 105400 526.8107 1552.6333 1852.3745 82.0340 -233563.0646 22481.5645 100.3105 0.0000 26780.6698 -180186.6674 231.8423 -206967.3371 -180105.4449 231.5654 -76.3197 -46.1224 538948.9357 25.9209 26.0374 PRESSURE: 105440 83.5559 -22.59 59.8369 -5.64658 164.474 51.1532 166.1 113.055 -84.7946 GPRESSURE: 105440 154.419 56.5227 59.3123 -57.981 178.504 -19.1718 121.476 144.041 -68.3885 PRESSAVG: 105440 -60.7658 -1.85561 -22.8614 -43.9277 79.5656 -64.649 95.4124 -7.41237 38.2189 GPRESSAVG: 105440 -60.4448 -8.87071 -27.8497 -32.355 76.4881 -54.5078 91.7244 -12.713 41.9155 TIMING: 105440 CPU: 276.149, 0.0025516/step Wall: 276.149, 0.00255159/step, 0.000113404 hours remaining, 204.191406 MB of memory in use. ENERGY: 105440 496.9258 1532.3341 1853.6721 87.4910 -233396.4468 22416.5549 105.8795 0.0000 26800.2556 -180103.3338 232.0119 -206903.5894 -180023.2111 231.4348 54.4118 88.1782 538536.5822 19.0062 19.3196 PRESSURE: 105480 -102.083 -45.2282 -41.591 -23.7705 -87.6022 -28.6476 24.6981 11.0701 -22.4149 GPRESSURE: 105480 -34.2662 -104.674 0.893741 -9.34664 -96.5919 1.32974 31.4537 -39.8466 12.8081 PRESSAVG: 105480 -55.078 -28.2839 -5.16871 0.0915699 -11.6618 10.2073 85.6197 61.1797 -32.0294 GPRESSAVG: 105480 -52.7502 -19.7246 -16.8818 -18.7583 -8.96538 4.77571 98.0046 54.7835 -35.6275 TIMING: 105480 CPU: 276.252, 0.00257444/step Wall: 276.252, 0.00257444/step, 8.58148e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 105480 510.4892 1508.6862 1865.4949 87.4529 -233342.9264 22300.8175 99.0634 0.0000 26912.9581 -180057.9640 232.9875 -206970.9221 -179974.5104 232.0504 -70.7001 -39.3500 538414.6028 -32.9230 -32.4477 PRESSURE: 105520 -121.752 -103.369 -82.4638 -66.9387 -78.5245 -165.687 -10.3193 -155.216 -156.197 GPRESSURE: 105520 -43.7463 -175.556 -97.3214 22.6952 -89.2934 -137.709 -32.0313 -148.274 -116.073 PRESSAVG: 105520 76.5538 -33.264 -54.1885 5.57524 -42.7102 -62.2053 7.91544 -34.9723 59.3674 GPRESSAVG: 105520 80.8453 -38.3708 -52.6859 19.5383 -46.104 -64.0483 8.00078 -18.0731 58.6823 TIMING: 105520 CPU: 276.354, 0.00255886/step Wall: 276.354, 0.00255886/step, 5.68636e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 105520 537.0594 1517.6914 1835.4939 83.3246 -233428.1704 22387.6549 102.8886 0.0000 26902.0307 -180062.0269 232.8929 -206964.0576 -179978.0169 232.0664 -118.8245 -83.0375 538463.2392 31.0704 31.1412 PRESSURE: 105560 -223.584 -143.203 1.13672 -55.6292 -285.881 -194.056 77.41 -201.904 214.85 GPRESSURE: 105560 -177.633 -181.841 10.8813 57.5779 -252.349 -154.77 69.6984 -230.028 234.191 PRESSAVG: 105560 -102.577 -70.4495 -10.028 -24.0736 -59.2167 2.77784 66.0419 1.79346 104.822 GPRESSAVG: 105560 -105.465 -71.1556 1.51517 -29.2203 -57.4043 5.98394 57.5231 -8.98431 104.259 TIMING: 105560 CPU: 276.457, 0.00256176/step Wall: 276.457, 0.00256175/step, 2.84639e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 105560 517.1890 1540.2448 1842.6886 74.0819 -233326.6040 22280.6143 102.4928 0.0000 26876.6768 -180092.6158 232.6735 -206969.2926 -180014.2247 231.7707 -98.2048 -65.2637 538380.1738 -18.9908 -19.5367 PRESSURE: 105600 -138.911 -66.4458 -7.63241 105.313 -76.5099 49.6384 132.734 -17.5865 -144.309 GPRESSURE: 105600 -30.1109 -100.145 -28.7649 184.801 -90.9025 10.9784 115.851 -65.2309 -132.779 PRESSAVG: 105600 56.1875 -119.804 -77.1326 18.7918 -94.247 -125.407 27.5922 -167.401 18.7155 GPRESSAVG: 105600 58.455 -127.893 -78.8233 25.5993 -91.5459 -127.945 22.266 -167.785 14.482 TIMING: 105600 CPU: 276.559, 0.00257245/step Wall: 276.559, 0.00257245/step, 0 hours remaining, 204.191406 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: 105600 537.4710 1531.8797 1829.9021 83.4759 -233519.3214 22364.6042 109.0690 0.0000 27012.0450 -180050.8744 233.8453 -207062.9194 -179971.6485 231.8323 -119.9102 -84.5973 538476.7885 -6.4480 -6.2029 TCL: Setting parameter langevintemp to 235 TCL: Setting parameter langevinpistontemp to 235 TCL: Running for 600 steps PRESSURE: 105600 -136.768 -66.7566 -9.22852 105.002 -80.8652 48.3871 131.138 -18.8372 -143.106 GPRESSURE: 105600 -29.5679 -100.545 -28.6408 184.402 -91.5834 11.4654 115.975 -64.7433 -132.265 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 537.4710 1531.8797 1829.9021 83.4759 -233519.3224 22364.6041 109.0690 0.0000 27011.2349 -180051.6856 233.8383 -207062.9205 -179975.0646 233.8383 -120.2463 -84.4721 538476.7885 -120.2463 -84.4721 PRESSURE: 105640 -196.259 -36.5779 -28.0486 61.3931 -83.1993 -77.2891 60.5231 -159.273 10.0594 GPRESSURE: 105640 -181.697 -95.9202 56.1865 53.3834 -44.1464 -29.9304 -0.747097 -232.064 68.5885 PRESSAVG: 105640 98.3756 -49.7506 -43.9012 91.1034 9.58669 16.5221 85.7566 -64.5602 16.9407 GPRESSAVG: 105640 99.2597 -39.2335 -45.171 84.3533 7.32857 16.504 99.706 -68.5852 18.8587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105640 CPU: 276.669, 0.00258346/step Wall: 276.669, 0.00258346/step, 0.000401871 hours remaining, 204.191406 MB of memory in use. ENERGY: 105640 530.8528 1547.1097 1859.3569 75.1009 -233347.5776 22390.9285 107.2588 0.0000 26815.3952 -180021.5748 232.1429 -206836.9700 -179941.5492 232.6409 -89.7997 -52.4184 538660.7961 41.6343 41.8157 PRESSURE: 105680 -354.67 -119.597 -5.72814 -180.546 -251.965 8.02953 19.1515 -70.8903 -178.068 GPRESSURE: 105680 -361.982 -126.744 13.6111 -176.025 -175.087 -7.6597 19.7008 51.4656 -134.141 PRESSAVG: 105680 -153.347 -117.918 -154.877 -102.499 -0.217017 22.1209 -95.539 -58.1426 63.6796 GPRESSAVG: 105680 -160.13 -120.111 -150.069 -99.166 1.83504 18.411 -108.633 -44.0572 67.435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105680 CPU: 276.771, 0.00256243/step Wall: 276.771, 0.00256243/step, 0.000370128 hours remaining, 204.191406 MB of memory in use. ENERGY: 105680 488.8027 1574.3653 1835.8274 96.9011 -232929.6025 21982.1566 104.1459 0.0000 26831.3507 -180016.0526 232.2811 -206847.4033 -179930.8546 231.7548 -261.5675 -223.7367 539340.4739 -29.9614 -30.2865 PRESSURE: 105720 110.214 49.6978 -77.3336 -89.6546 -27.1333 249.849 -66.6974 192.275 -260.169 GPRESSURE: 105720 137.435 61.0829 -74.8301 -59.897 14.0211 186.372 -139.53 192.847 -211.492 PRESSAVG: 105720 7.48941 -83.9256 -77.9469 -199.418 -9.47085 141.207 -70.6268 69.3347 -82.3314 GPRESSAVG: 105720 12.0429 -81.9871 -86.7062 -204.519 -10.9447 141.006 -58.8617 58.5594 -85.0537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105720 CPU: 276.874, 0.00256922/step Wall: 276.874, 0.00256922/step, 0.000342563 hours remaining, 204.191406 MB of memory in use. ENERGY: 105720 505.2690 1535.6684 1839.5091 87.6963 -233307.7372 22311.5738 107.5028 0.0000 26881.6290 -180038.8888 232.7163 -206920.5178 -179962.9836 231.5823 -59.0292 -20.0120 538401.2705 -28.1043 -27.9852 PRESSURE: 105760 -81.7095 -8.24695 106.246 -114.357 -346.662 21.9439 98.4768 82.9787 -47.8646 GPRESSURE: 105760 -70.1196 16.397 38.5164 -156.288 -270.434 50.7357 195.454 57.0347 -30.9359 PRESSAVG: 105760 74.1183 -33.7151 -17.8522 -170.305 -42.8824 91.8496 -22.4719 89.6905 -4.40004 GPRESSAVG: 105760 73.4758 -42.0674 -24.6614 -177.011 -42.38 91.423 -23.5693 96.1819 -3.57492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105760 CPU: 276.977, 0.00256961/step Wall: 276.977, 0.00256961/step, 0.000314063 hours remaining, 204.191406 MB of memory in use. ENERGY: 105760 555.6841 1482.8817 1825.8458 83.4058 -233242.7471 22298.3240 102.1196 0.0000 26854.8850 -180039.6012 232.4848 -206894.4861 -179956.9515 232.7002 -158.7455 -123.8298 538771.4924 8.9453 9.1736 PRESSURE: 105800 220.032 13.5765 -251.897 -54.5222 -0.47182 -57.0428 -207.292 39.1534 -175.917 GPRESSURE: 105800 246.449 -39.3338 -200.076 -111.14 -7.37815 -93.9415 -232.751 69.7691 -94.811 PRESSAVG: 105800 -20.4943 -87.9261 18.931 -171.718 -27.9171 -17.3105 44.1911 77.3824 25.9464 GPRESSAVG: 105800 -19.8513 -90.3914 34.0175 -170.282 -29.2855 -10.6331 38.8064 72.6268 26.3276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105800 CPU: 277.079, 0.00256875/step Wall: 277.079, 0.00256875/step, 0.000285417 hours remaining, 204.191406 MB of memory in use. ENERGY: 105800 538.2484 1571.6434 1835.2523 85.9696 -233283.1897 22436.0079 102.9810 0.0000 26693.7416 -180019.3455 231.0898 -206713.0872 -179946.6456 231.4863 14.5476 48.0865 538581.3077 -7.4884 -7.6030 PRESSURE: 105840 -217.136 -60.9086 -59.05 -138.723 -117.288 -100.984 -52.9202 -55.4852 36.7875 GPRESSURE: 105840 -171.394 -62.8678 -45.8768 -194.953 -118.942 -110.614 -160.37 -43.8222 102.698 PRESSAVG: 105840 60.4733 -129.497 -63.3471 -201.207 -76.1747 -215.243 -29.2876 -147.415 -48.7002 GPRESSAVG: 105840 54.7459 -121.207 -70.9486 -196.995 -76.357 -212.92 -40.0625 -149.365 -43.1187 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105840 CPU: 277.181, 0.0025517/step Wall: 277.181, 0.0025517/step, 0.00025517 hours remaining, 204.191406 MB of memory in use. ENERGY: 105840 518.6564 1558.5714 1862.7147 80.8824 -233071.8455 22167.7067 108.9022 0.0000 26748.4684 -180025.9433 231.5635 -206774.4117 -179948.9795 231.5450 -99.2124 -62.5461 538244.7269 -21.4672 -21.5766 PRESSURE: 105880 57.2905 -80.1097 42.0265 -96.6254 -54.3882 -97.9034 -25.2395 -95.3305 -131.279 GPRESSURE: 105880 157.632 -15.9565 73.4128 -198.618 -27.5474 -130.767 -67.6816 -43.7531 -149.756 PRESSAVG: 105880 83.1105 9.28981 -22.8714 -35.5722 -2.14942 33.7948 -65.921 48.8289 -47.2633 GPRESSAVG: 105880 90.9088 16.9522 -21.2294 -45.7928 -3.73435 36.5866 -57.7795 50.9046 -53.7808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105880 CPU: 277.284, 0.00255801/step Wall: 277.284, 0.00255801/step, 0.000227379 hours remaining, 204.191406 MB of memory in use. ENERGY: 105880 562.8887 1585.0670 1844.0197 86.2684 -233418.8401 22468.8562 106.3471 0.0000 26731.8477 -180033.5453 231.4197 -206765.3930 -179964.9105 231.5649 -42.7923 -6.5570 537930.7786 11.2326 11.1312 PRESSURE: 105920 31.9641 -53.6814 152.658 -14.8316 79.3614 -100.501 158.642 -85.9349 -90.3276 GPRESSURE: 105920 104.798 -39.6623 48.9195 -29.4588 44.0202 -121.631 120.295 -77.9457 -19.6559 PRESSAVG: 105920 -37.5205 2.35224 -48.5267 17.4289 -12.7201 -100.426 -81.6309 -87.071 -40.3408 GPRESSAVG: 105920 -40.5042 -7.43166 -49.5114 32.4223 -10.8076 -105.425 -82.7042 -81.6732 -38.445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105920 CPU: 277.386, 0.00256047/step Wall: 277.386, 0.00256047/step, 0.000199148 hours remaining, 204.191406 MB of memory in use. ENERGY: 105920 531.1034 1546.0370 1844.2120 86.8170 -233278.4141 22508.6518 98.9686 0.0000 26628.2028 -180034.4215 230.5224 -206662.6243 -179965.6221 231.9488 6.9993 43.0542 538418.8560 -30.1938 -29.9189 PRESSURE: 105960 475.649 4.07832 -24.8232 133.48 200.582 -73.6318 58.9605 -68.7845 140.309 GPRESSURE: 105960 506.134 82.9435 -96.4942 122.195 279.749 -41.0083 61.0067 -85.4785 132.907 PRESSAVG: 105960 162.506 -69.4506 47.4504 17.3819 -92.2169 -28.1447 100.747 -17.2369 -48.8036 GPRESSAVG: 105960 170.171 -56.6855 49.7369 5.70419 -98.9572 -25.9312 102.511 -19.0159 -50.1606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105960 CPU: 277.488, 0.00255474/step Wall: 277.488, 0.00255474/step, 0.000170316 hours remaining, 204.191406 MB of memory in use. ENERGY: 105960 500.5556 1574.9973 1845.0419 89.1321 -233779.2173 22812.6422 97.6169 0.0000 26932.4363 -179926.7949 233.1562 -206859.2312 -179850.0461 231.6521 272.1799 306.2632 537976.5399 7.1620 7.0179 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES PRESSURE: 106000 79.9878 -33.5798 40.1124 68.9245 -8.28769 -107.111 130.802 -97.1678 -36.9832 GPRESSURE: 106000 105.481 -9.45491 117.315 23.6762 10.3027 -64.3163 77.5369 -236.452 26.6734 PRESSAVG: 106000 54.3811 11.3184 -27.9631 124.892 -37.641 -69.7876 58.4851 -59.4427 -12.4845 GPRESSAVG: 106000 47.2264 0.782565 -33.4998 132.749 -31.0792 -72.8827 61.9517 -64.4085 -10.7909 TIMING: 106000 CPU: 277.633, 0.00361629/step Wall: 277.633, 0.00361629/step, 0.000200905 hours remaining, 204.191406 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: 106000 516.2242 1550.1017 1828.9759 88.5891 -233386.6549 22481.4469 98.1594 0.0000 26864.0039 -179959.1538 232.5637 -206823.1577 -179882.6943 232.2411 11.5723 47.4858 538544.7352 1.4185 1.7854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106040 230.238 110.197 -45.0253 180.357 -134.762 65.2598 110.165 38.3315 188.857 GPRESSURE: 106040 306.055 53.8244 -31.9129 119.64 -143.277 82.3716 137.149 40.2533 218.313 PRESSAVG: 106040 66.1952 6.392 -1.34276 93.6181 -156.908 13.5078 124.557 4.77928 -27.0879 GPRESSAVG: 106040 66.3043 5.59126 -5.51258 88.1224 -154.856 16.4712 133.466 4.44346 -29.4555 TIMING: 106040 CPU: 277.742, 0.0027195/step Wall: 277.742, 0.0027195/step, 0.000120867 hours remaining, 204.191406 MB of memory in use. ENERGY: 106040 514.1211 1561.5225 1840.0874 85.7765 -233493.5443 22571.7706 104.2864 0.0000 26835.0164 -179980.9634 232.3128 -206815.9798 -179906.5878 232.3805 94.7777 127.0306 538097.2903 -39.2669 -39.3358 PRESSURE: 106080 72.9904 -217.694 0.826164 -218.879 -0.380548 84.0674 157.736 36.6022 8.01723 GPRESSURE: 106080 149.788 -321.941 -37.6766 -178.167 30.263 26.0375 175.09 99.7273 13.7604 PRESSAVG: 106080 42.0647 -74.9211 -83.3203 -40.9791 -64.2707 50.844 75.8271 19.2754 103.447 GPRESSAVG: 106080 42.4472 -76.9524 -72.9458 -34.6929 -66.1385 53.7457 59.452 18.6357 105.382 TIMING: 106080 CPU: 277.845, 0.00257005/step Wall: 277.845, 0.00257006/step, 8.56685e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 106080 482.6065 1541.5755 1861.6883 89.1326 -233171.3771 22409.6826 109.5326 0.0000 26736.7504 -179940.4085 231.4621 -206677.1589 -179870.1009 231.6911 26.8757 64.6038 538457.8734 27.0803 27.2301 PRESSURE: 106120 194.044 -113.65 -11.7174 -114.245 -90.6727 -48.2292 127.86 -81.3805 144.992 GPRESSURE: 106120 251.623 -116.531 0.489952 -197.557 -109.723 -45.1001 136.663 -64.601 189.07 PRESSAVG: 106120 60.713 -96.5318 -63.3459 -115.792 -51.9815 69.2347 91.3688 29.882 -70.7089 GPRESSAVG: 106120 59.1643 -98.1528 -63.3958 -111.704 -53.3917 63.0101 99.2426 32.3635 -67.6788 TIMING: 106120 CPU: 277.947, 0.00256743/step Wall: 277.947, 0.00256743/step, 5.70541e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 106120 525.8217 1606.8745 1850.8090 88.1907 -233345.2519 22428.5407 107.5688 0.0000 26802.9501 -179934.4964 232.0352 -206737.4465 -179860.0007 231.9986 82.7878 110.3234 538163.2910 -20.6591 -20.6354 PRESSURE: 106160 111.437 84.5313 -19.483 113.904 -53.8426 -3.83132 44.1285 -18.9679 50.771 GPRESSURE: 106160 151.125 50.1748 40.5345 100.518 -17.4813 2.28566 18.257 -61.8693 73.4994 PRESSAVG: 106160 109.207 -38.224 5.7004 -20.4293 -113.379 -7.07753 111.707 -25.9172 11.2968 GPRESSAVG: 106160 109.582 -21.5426 5.05101 -30.0691 -107.028 -7.08678 111.699 -25.148 4.55414 TIMING: 106160 CPU: 278.05, 0.00257318/step Wall: 278.05, 0.00257318/step, 2.85909e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 106160 531.5608 1522.4383 1844.1255 81.7923 -233022.5915 22302.1127 103.2644 0.0000 26709.3157 -179927.9818 231.2246 -206637.2975 -179850.8344 232.1506 36.1218 69.0476 538274.3816 2.3750 2.3692 PRESSURE: 106200 294.808 -51.2607 -100.948 -38.6406 -345.221 -45.7533 -98.1721 -51.3804 32.4845 GPRESSURE: 106200 337.358 -89.4341 -159.972 -13.5402 -344.46 -32.8651 -38.5626 -93.9515 94.8197 PRESSAVG: 106200 157.977 35.0499 -10.0606 59.6875 -186.859 -66.9677 18.5761 -78.9886 -45.8928 GPRESSAVG: 106200 153.108 30.276 -16.4512 59.4942 -190.008 -71.256 25.7683 -71.7079 -37.9794 TIMING: 106200 CPU: 278.153, 0.00256667/step Wall: 278.153, 0.00256667/step, 0 hours remaining, 204.191406 MB of memory in use. ENERGY: 106200 528.3364 1546.1038 1852.4862 90.8738 -233177.8420 22375.8698 99.5326 0.0000 26817.2254 -179867.4140 232.1588 -206684.6394 -179791.5073 230.8840 -5.9762 29.2390 538785.2960 -24.9249 -24.9598 TCL: Setting parameter langevintemp to 236 TCL: Setting parameter langevinpistontemp to 236 TCL: Running for 600 steps PRESSURE: 106200 299.838 -49.401 -102.865 -36.7806 -341.827 -45.3998 -100.089 -51.0272 30.3776 GPRESSURE: 106200 337.901 -89.1486 -159.783 -13.2544 -345.241 -33.1158 -38.3738 -94.2026 94.7313 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 106200 528.3364 1546.1038 1852.4862 90.8738 -233177.8413 22375.8698 99.5326 0.0000 26816.4205 -179868.2183 232.1518 -206684.6388 -179792.4515 232.1518 -3.8706 29.1303 538785.2960 -3.8706 29.1303 PRESSURE: 106240 116.706 -22.0075 -137.068 -80.613 21.015 4.05473 -160.132 22.7669 -236.859 GPRESSURE: 106240 128.006 -6.90061 -146.248 -24.9314 77.0813 1.94998 -153.857 12.7899 -198.004 PRESSAVG: 106240 199.825 20.7648 -72.3757 -8.76764 -89.5309 64.1471 -79.0751 74.3318 -33.3429 GPRESSAVG: 106240 203.572 11.5516 -55.0215 -2.02208 -88.9247 59.2591 -90.5805 71.7738 -36.5007 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106240 CPU: 278.261, 0.00257242/step Wall: 278.261, 0.00257242/step, 0.000400154 hours remaining, 204.191406 MB of memory in use. ENERGY: 106240 504.1797 1560.9988 1850.2817 82.2400 -233075.3647 22393.8429 97.6217 0.0000 26769.9386 -179816.2614 231.7494 -206586.2000 -179742.0957 231.9656 -33.0462 2.3610 539160.9817 25.6503 26.0490 PRESSURE: 106280 -191.755 13.81 -56.4422 -60.813 -125.66 -77.5964 -82.0817 -86.8881 -234.008 GPRESSURE: 106280 -174.443 -37.6205 25.0944 -19.0297 -61.4288 -23.1844 -124.634 -64.1662 -218.792 PRESSAVG: 106280 42.2458 2.07631 -47.3942 -51.3116 -12.6155 -24.1964 -68.4722 -23.4087 -30.8128 GPRESSAVG: 106280 43.1348 7.52127 -59.1124 -55.0133 -10.0127 -14.3361 -62.8285 -29.9884 -35.0386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106280 CPU: 278.364, 0.00256845/step Wall: 278.364, 0.00256845/step, 0.000370998 hours remaining, 204.191406 MB of memory in use. ENERGY: 106280 487.6296 1547.0681 1835.0981 102.5586 -232690.9796 22090.4178 100.9644 0.0000 26689.3213 -179837.9216 231.0515 -206527.2430 -179757.8975 231.7522 -183.8076 -151.5545 539421.9837 -0.3942 -0.6389 PRESSURE: 106320 25.2849 122.812 3.58249 65.5914 117.918 128.249 -77.4538 69.3739 101.986 GPRESSURE: 106320 45.9475 158.523 25.9898 23.4054 183.519 119.261 -124.214 83.5288 117.013 PRESSAVG: 106320 -13.2406 78.8001 3.4735 7.4128 6.47302 20.6618 -51.5049 -7.66109 -16.5919 GPRESSAVG: 106320 -15.7506 72.1533 3.45217 11.3288 6.55308 25.0834 -46.3616 -9.15853 -13.639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106320 CPU: 278.467, 0.00256549/step Wall: 278.467, 0.00256549/step, 0.000342066 hours remaining, 204.191406 MB of memory in use. ENERGY: 106320 516.1491 1610.9399 1852.5675 89.1155 -233326.5773 22547.9075 99.7175 0.0000 26843.8748 -179766.3056 232.3895 -206610.1804 -179693.0833 231.8346 81.7294 115.4931 538242.1003 -7.7865 -7.6122 PRESSURE: 106360 -280.816 46.0731 -207.09 39.8111 -382.125 152.116 -255.931 90.7806 -255.351 GPRESSURE: 106360 -267.381 62.6767 -278.927 2.71309 -343.437 164.861 -306.016 66.9304 -190.914 PRESSAVG: 106360 -78.1064 51.8545 -108.79 19.9465 20.3784 66.4767 -170.045 8.82844 28.9407 GPRESSAVG: 106360 -71.3786 56.7899 -114.639 17.5058 11.3591 59.639 -183.171 16.7895 31.8023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106360 CPU: 278.57, 0.00257262/step Wall: 278.57, 0.00257262/step, 0.000314431 hours remaining, 204.191406 MB of memory in use. ENERGY: 106360 542.9985 1547.0596 1828.3796 101.4296 -232619.2895 21876.8547 107.6015 0.0000 26831.7292 -179783.2369 232.2843 -206614.9661 -179711.3973 232.5829 -306.0971 -267.2437 539085.1153 -9.5958 -9.4057 PRESSURE: 106400 -86.9826 35.1938 -20.4105 13.8237 -96.5961 103.482 -42.6748 79.0962 48.8733 GPRESSURE: 106400 -53.4542 67.3488 35.8814 -3.60279 -65.7151 43.5334 -116.122 124.232 91.2006 PRESSAVG: 106400 51.4722 1.0904 -42.1781 -21.2899 -172.754 143.167 -83.1585 93.3532 48.9029 GPRESSAVG: 106400 44.2926 1.44591 -34.163 -24.5155 -166.93 145.065 -82.6511 88.6483 49.8331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106400 CPU: 278.673, 0.00257202/step Wall: 278.673, 0.00257202/step, 0.00028578 hours remaining, 204.191406 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: 106400 519.4353 1565.3987 1846.3833 89.8360 -233039.1905 22223.4281 118.5523 0.0000 26862.4320 -179813.7248 232.5501 -206676.1568 -179739.2264 232.7395 -44.9018 -9.3229 537893.7484 -24.1262 -24.2682 PRESSURE: 106440 250.086 19.4752 -85.6515 9.40854 -122.894 -8.12626 -85.1631 46.1877 160.399 GPRESSURE: 106440 289.18 57.6729 -51.0389 -68.8402 -100.172 -8.7084 -98.0209 37.1631 204.501 PRESSAVG: 106440 26.8913 64.1406 89.0187 55.4222 35.0085 -75.0361 75.7674 -54.328 126.735 GPRESSAVG: 106440 35.8052 59.3121 91.7975 46.4103 33.3758 -73.0914 72.3935 -58.4007 120.273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106440 CPU: 278.776, 0.00257989/step Wall: 278.776, 0.00257989/step, 0.000257989 hours remaining, 204.191406 MB of memory in use. ENERGY: 106440 531.6093 1556.5498 1851.7709 80.4562 -233070.3969 22391.3766 112.2771 0.0000 26771.7065 -179774.6505 231.7647 -206546.3570 -179699.4890 232.1459 95.8637 131.1696 537771.2270 62.8782 63.1513 PRESSURE: 106480 -254.216 114.426 -25.0153 141.824 -259.913 -213.048 32.609 -134.787 2.87097 GPRESSURE: 106480 -200.844 162.889 -35.2046 118.58 -244.295 -210.587 70.1375 -104.976 37.3513 PRESSAVG: 106480 47.4788 -0.107463 -16.237 1.55673 -101.292 33.1145 14.0114 97.34 154.838 GPRESSAVG: 106480 38.5375 3.88891 -16.0072 12.3418 -96.1725 19.1134 17.2882 108.556 157.834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106480 CPU: 278.879, 0.00256846/step Wall: 278.879, 0.00256846/step, 0.000228307 hours remaining, 204.191406 MB of memory in use. ENERGY: 106480 557.5830 1541.6968 1834.0811 86.2066 -232533.1809 22026.0939 104.6593 0.0000 26691.9190 -179690.9412 231.0740 -206382.8601 -179618.0786 232.4492 -170.4196 -135.9292 538299.9755 33.6752 33.3997 PRESSURE: 106520 350.046 -115.501 -17.1905 -42.7274 -266.964 -21.3755 118.601 71.2262 -139.949 GPRESSURE: 106520 394.382 -83.7464 -77.7489 43.13 -263.974 -57.492 121.419 112.854 -86.1158 PRESSAVG: 106520 141.52 32.8026 3.90999 83.9075 -259.649 -87.4913 104.692 9.68684 38.03 GPRESSAVG: 106520 150.312 26.75 -1.19332 86.0203 -266.953 -74.5825 111.033 -3.43244 36.3591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106520 CPU: 278.981, 0.00256202/step Wall: 278.981, 0.00256202/step, 0.000199268 hours remaining, 204.191406 MB of memory in use. ENERGY: 106520 509.9179 1534.4253 1845.8077 90.1115 -232881.5109 22378.2558 95.7159 0.0000 26771.3152 -179655.9616 231.7613 -206427.2768 -179577.5891 232.5383 -18.9555 14.7641 538482.8488 -26.6996 -26.7605 PRESSURE: 106560 -126.13 64.8319 85.9862 149.121 -246.619 -227.448 228.874 -109.849 4.65 GPRESSURE: 106560 -87.4647 82.7207 82.1227 168.687 -197.249 -204.107 310.243 -92.6454 11.9422 PRESSAVG: 106560 194.418 3.64375 -53.1376 92.1804 -94.7774 -116.025 93.2856 -17.8316 -61.354 GPRESSAVG: 106560 189.341 -3.26564 -47.9053 98.6545 -92.9983 -115.118 94.6708 -15.2485 -57.4251 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106560 CPU: 279.083, 0.00255767/step Wall: 279.083, 0.00255767/step, 0.000170511 hours remaining, 204.191406 MB of memory in use. ENERGY: 106560 521.6818 1556.8774 1856.0740 87.4364 -232678.9115 22118.0513 92.5806 0.0000 26862.1901 -179584.0200 232.5480 -206446.2101 -179507.5557 232.5572 -122.6997 -90.9239 538132.2121 12.7622 12.9726 PRESSURE: 106600 85.3502 -21.7257 -140.729 44.3329 53.8117 46.3547 -48.5495 179.708 206.388 GPRESSURE: 106600 112.019 -38.9757 -90.4358 77.2374 82.3706 -11.69 -171.148 184.528 253.613 PRESSAVG: 106600 73.1794 -49.3037 -82.2693 28.786 -123.827 -71.5786 38.6297 57.658 3.99431 GPRESSAVG: 106600 72.5272 -39.8914 -87.7605 21.0017 -119.809 -80.5833 38.5309 59.3376 0.458061 TIMING: 106600 CPU: 279.186, 0.00257552/step Wall: 279.186, 0.00257552/step, 0.000143084 hours remaining, 204.191406 MB of memory in use. ENERGY: 106600 520.4805 1560.2698 1858.8775 96.9792 -232948.9154 22500.0890 96.4797 0.0000 26737.7300 -179578.0097 231.4706 -206315.7397 -179501.2711 232.5321 115.1834 149.3341 537799.3055 -15.5510 -15.6080 PRESSURE: 106640 -233.021 -21.2547 91.9662 10.1184 -166.925 36.162 149.548 98.9513 -207.061 GPRESSURE: 106640 -150.458 -61.152 57.548 13.1834 -77.624 128.747 198.163 102.502 -258.136 PRESSAVG: 106640 32.4875 -48.6583 -67.0464 -2.38322 30.6814 -43.8273 -4.75741 54.0626 -3.60417 GPRESSAVG: 106640 33.4881 -43.4874 -65.4734 -0.582679 30.6752 -39.7539 -3.55059 54.1626 -3.5432 TIMING: 106640 CPU: 279.289, 0.00256955/step Wall: 279.289, 0.00256955/step, 0.000114202 hours remaining, 204.191406 MB of memory in use. ENERGY: 106640 510.6694 1525.0320 1851.4818 94.2381 -232401.3432 21929.9638 102.9603 0.0000 26847.7847 -179539.2131 232.4233 -206386.9978 -179460.4429 232.5926 -202.3357 -162.0723 537484.1049 19.8549 20.2067 PRESSURE: 106680 -75.0835 -145.029 -17.0342 -205.268 -127.639 -121.208 -0.717899 -146.848 -129.062 GPRESSURE: 106680 -41.059 -102.822 -52.8137 -228.89 -117.926 -110.799 26.1289 -129.865 -58.8375 PRESSAVG: 106680 69.2742 -109.989 42.571 -118.174 -45.3682 32.5554 100.624 53.3334 -65.6754 GPRESSAVG: 106680 62.7855 -112.487 30.6844 -126.148 -46.4607 34.7005 99.7264 63.0149 -59.0907 TIMING: 106680 CPU: 279.392, 0.00257792/step Wall: 279.392, 0.00257792/step, 8.59307e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 106680 499.8688 1554.5403 1831.8728 85.1226 -232537.9867 22026.0981 107.5412 0.0000 26883.0543 -179549.8886 232.7287 -206432.9429 -179467.2545 232.5242 -110.5950 -72.6076 537238.0212 -13.9231 -14.2553 PRESSURE: 106720 149.367 151.523 -120.651 29.0181 -54.8249 -15.8942 -151.3 -124.615 217.349 GPRESSURE: 106720 148.4 181.495 -133.183 22.9437 40.3933 -59.417 -90.6361 -48.3196 218.381 PRESSAVG: 106720 30.2261 31.0945 37.8915 -69.8558 -78.8748 -54.9275 19.6544 -124.041 150.752 GPRESSAVG: 106720 37.4154 30.0845 44.1791 -69.339 -80.7856 -56.0629 19.232 -127.064 145.393 TIMING: 106720 CPU: 279.495, 0.00257585/step Wall: 279.495, 0.00257585/step, 5.72411e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 106720 519.3640 1579.3932 1823.1211 74.3094 -232745.2016 22230.3124 101.3223 0.0000 26864.3090 -179553.0702 232.5664 -206417.3792 -179475.0007 232.1627 103.9636 135.7248 536923.4149 34.0344 34.0074 PRESSURE: 106760 -134.197 -33.0778 -132.654 -143.036 -269.933 71.5878 -197.021 -92.0316 -3.64198 GPRESSURE: 106760 -128.085 61.2577 -173.237 -186.455 -203.884 15.728 -138.625 -95.5831 31.3065 PRESSAVG: 106760 -24.9102 100.639 -28.4676 -15.5234 25.4891 49.4704 -78.2247 -91.5446 -87.5213 GPRESSAVG: 106760 -25.9824 104.989 -24.1312 -20.3508 27.2936 44.7381 -82.9866 -101.097 -86.2692 TIMING: 106760 CPU: 279.598, 0.00257557/step Wall: 279.598, 0.00257556/step, 2.86174e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 106760 492.8396 1545.8638 1838.5514 91.1998 -232512.9698 21933.9000 107.0761 0.0000 27003.4599 -179500.0791 233.7710 -206503.5391 -179419.9577 232.7742 -135.9243 -100.2210 537911.3969 -28.9808 -28.3194 PRESSURE: 106800 85.0283 2.33657 18.2883 -85.0804 -83.88 -58.049 -17.1884 -238.056 -87.2327 GPRESSURE: 106800 126.421 22.3352 -1.73909 -99.5392 -40.4029 -99.8214 -36.4326 -141.286 -70.0256 PRESSAVG: 106800 179.746 -69.1895 -48.1566 -162.407 -92.6471 59.1849 -102.126 -123.882 -63.4991 GPRESSAVG: 106800 183.502 -78.7809 -48.4198 -153.101 -98.2016 60.6866 -91.9128 -115.571 -61.8496 TIMING: 106800 CPU: 279.701, 0.00256564/step Wall: 279.701, 0.00256564/step, 0 hours remaining, 204.191406 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: 106800 527.3940 1508.8163 1836.9526 86.5660 -232819.8159 22357.9750 103.3466 0.0000 26952.5513 -179446.2141 233.3303 -206398.7654 -179366.2711 232.6751 -28.6948 5.3308 537934.1409 7.8665 7.8170 TCL: Setting parameter langevintemp to 237 TCL: Setting parameter langevinpistontemp to 237 TCL: Running for 600 steps PRESSURE: 106800 86.5059 3.88888 20.9374 -83.5281 -80.9596 -59.5709 -14.5397 -239.578 -87.1514 GPRESSURE: 106800 126.648 21.6307 -1.97128 -100.244 -40.0825 -99.7961 -36.6653 -141.261 -70.1297 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 527.3940 1508.8163 1836.9526 86.5660 -232819.8151 22357.9750 103.3466 0.0000 26951.7398 -179447.0248 233.3233 -206398.7646 -179370.1214 233.3233 -27.2017 5.4785 537934.1409 -27.2017 5.4785 PRESSURE: 106840 -185.794 19.3303 -59.6052 -43.55 -233.026 172.452 -60.7366 65.4723 -71.0551 GPRESSURE: 106840 -136.942 89.2242 -34.4477 -84.5408 -214.304 119.568 -96.2916 79.6523 -34.1732 PRESSAVG: 106840 -40.632 44.2016 62.811 -16.659 110.495 103.201 43.223 -45.2515 -51.957 GPRESSAVG: 106840 -45.913 54.9266 66.0179 -22.6523 112.886 100.866 29.2154 -44.9716 -49.4344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106840 CPU: 279.81, 0.00257318/step Wall: 279.81, 0.00257318/step, 0.000400272 hours remaining, 204.191406 MB of memory in use. ENERGY: 106840 523.2864 1530.8125 1850.0219 96.5611 -232396.8667 21990.8281 111.1604 0.0000 26957.3218 -179336.8747 233.3716 -206294.1965 -179258.9426 233.2665 -163.2915 -128.4732 537837.2294 5.9688 5.8462 PRESSURE: 106880 -219.638 -20.1898 46.8344 -18.3276 48.1013 75.4243 16.2651 70.4748 -89.5978 GPRESSURE: 106880 -213.826 -21.6635 39.7973 27.1195 99.6119 31.3255 -16.8564 132.579 -47.4739 PRESSAVG: 106880 -223.685 -58.9905 23.8933 -94.7413 0.335484 26.9327 12.2889 -23.4952 97.8378 GPRESSAVG: 106880 -224.126 -61.4474 15.5615 -86.0957 -2.53094 32.4459 21.4263 -32.448 100.238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106880 CPU: 279.913, 0.00257031/step Wall: 279.913, 0.00257031/step, 0.000371266 hours remaining, 204.191406 MB of memory in use. ENERGY: 106880 539.3028 1534.8497 1845.5439 89.1464 -232617.9028 22129.5241 103.5752 0.0000 27010.3518 -179365.6089 233.8307 -206375.9607 -179286.1853 233.2078 -87.0448 -53.8958 537068.8216 -41.8371 -42.1395 PRESSURE: 106920 48.387 -72.2013 37.9962 -49.3234 264.358 -122.053 39.5545 -71.11 219.925 GPRESSURE: 106920 89.2173 -219.466 51.6929 0.572088 292.446 -77.0931 -27.4823 -58.9834 258.197 PRESSAVG: 106920 -25.1211 -87.9728 6.95722 -68.7293 49.2915 -152.942 -11.0984 -123.028 78.4427 GPRESSAVG: 106920 -26.9296 -87.7291 20.6822 -77.6248 57.7132 -150.773 -17.12 -125.447 71.6388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106920 CPU: 280.015, 0.002567/step Wall: 280.015, 0.002567/step, 0.000342267 hours remaining, 204.191406 MB of memory in use. ENERGY: 106920 509.1792 1543.5387 1845.5337 80.1014 -232784.5189 22347.6663 98.5949 0.0000 26928.8683 -179431.0364 233.1253 -206359.9047 -179357.3322 233.0519 177.5566 213.2869 536401.4729 34.2044 34.1408 PRESSURE: 106960 46.5983 82.6348 29.3411 129.893 -97.0854 233.484 146.632 285.209 -71.1953 GPRESSURE: 106960 88.717 97.3813 31.8485 133.617 -66.9224 205.969 109.068 276.899 -42.4454 PRESSAVG: 106960 81.8699 57.9374 -19.6473 80.9469 75.397 60.5442 31.8619 119.651 -44.4674 GPRESSAVG: 106960 85.5626 56.7831 -24.596 75.4699 68.8128 60.11 35.8977 118.878 -40.641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106960 CPU: 280.117, 0.00254935/step Wall: 280.117, 0.00254935/step, 0.000311587 hours remaining, 204.191406 MB of memory in use. ENERGY: 106960 534.0246 1531.4570 1850.6021 82.7424 -232650.8565 22168.3895 107.7879 0.0000 26910.6691 -179465.1838 232.9677 -206375.8529 -179389.5749 232.5308 -40.5608 -6.8836 537555.8487 37.5998 37.9115 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107000 127.762 67.8743 -63.9292 187.062 -301.065 -33.0136 41.9204 23.1085 -15.9792 GPRESSURE: 107000 130.385 92.755 -85.591 116.077 -203.999 -73.2649 153.718 -6.37773 -10.4729 PRESSAVG: 107000 132.622 -40.99 -60.2982 54.5426 -132.248 41.2435 69.0162 89.2875 -44.5894 GPRESSAVG: 107000 133.391 -43.8628 -59.0265 62.5888 -127.992 44.8178 67.2503 88.8234 -48.873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107000 CPU: 280.374, 0.0064154/step Wall: 280.374, 0.00641539/step, 0.000712822 hours remaining, 204.191406 MB of memory in use. ENERGY: 107000 526.6081 1579.3084 1844.5111 85.3780 -232630.3124 22170.2817 109.7349 0.0000 26841.1628 -179473.3275 232.3660 -206314.4903 -179395.3969 232.5376 -63.0941 -28.0288 537804.9680 -14.7385 -14.4916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 PRESSURE: 107040 -111.553 -144.238 -13.293 -58.8501 86.6588 14.2059 42.0707 51.2238 -196.096 GPRESSURE: 107040 -83.6099 -109.119 48.3298 -10.1681 148.219 77.5998 37.2133 -53.4401 -177.491 PRESSAVG: 107040 111.623 27.2767 12.3454 133.006 15.1413 -10.7916 92.9969 40.2743 -83.1488 GPRESSAVG: 107040 115.735 39.2371 12.7046 131.869 11.4498 -17.3015 85.2438 45.8372 -82.9411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107040 CPU: 280.478, 0.00260147/step Wall: 280.478, 0.00260147/step, 0.000260147 hours remaining, 204.191406 MB of memory in use. ENERGY: 107040 535.6858 1540.1949 1844.4119 84.1672 -232584.7693 22172.6167 103.5998 0.0000 26919.8750 -179384.2180 233.0474 -206304.0931 -179302.2350 232.9435 -73.6635 -37.6271 537701.2319 14.5386 14.7479 PRESSURE: 107080 175.295 77.1367 -36.1132 87.0365 -55.7118 14.1549 -14.2455 37.0681 -25.2406 GPRESSURE: 107080 203.601 76.8589 -36.7851 78.3378 -32.2399 -52.191 -95.2193 86.929 23.0996 PRESSAVG: 107080 136.659 30.8571 -48.7068 70.6289 -82.108 -37.9732 -17.977 -14.0358 2.18492 GPRESSAVG: 107080 132.854 24.1927 -49.2504 75.474 -76.7931 -35.3947 -5.45588 -13.6352 1.59181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107080 CPU: 280.58, 0.002554/step Wall: 280.58, 0.002554/step, 0.000227022 hours remaining, 204.191406 MB of memory in use. ENERGY: 107080 546.3603 1569.3410 1828.2525 82.8229 -232833.9955 22304.0950 108.6304 0.0000 26947.0319 -179447.4613 233.2825 -206394.4932 -179370.2826 232.7201 31.4477 64.8201 537363.5055 18.9121 19.2176 PRESSURE: 107120 130.512 148.745 -125.283 94.2633 -142.551 -200.453 -61.0554 -142.18 -191.65 GPRESSURE: 107120 120.665 99.154 -181.819 88.3919 -80.8523 -270.591 -2.95495 -64.9545 -146.48 PRESSAVG: 107120 76.9756 54.1322 -21.9484 34.7429 -85.6735 -40.5107 18.2322 -5.18868 -20.1638 GPRESSAVG: 107120 76.516 44.2351 -29.2273 33.8455 -89.5247 -48.221 16.8843 2.78643 -16.8184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107120 CPU: 280.682, 0.00254791/step Wall: 280.682, 0.00254791/step, 0.000198171 hours remaining, 204.191406 MB of memory in use. ENERGY: 107120 524.6270 1590.4449 1842.0114 87.9279 -232636.3494 22100.6991 97.4662 0.0000 26963.5770 -179429.5959 233.4258 -206393.1730 -179356.2702 233.4429 -67.8963 -35.5560 537876.8614 -9.6206 -9.9424 PRESSURE: 107160 52.1825 42.1955 -59.5878 -6.31733 -198.74 -20.1926 -32.5925 39.0964 134.13 GPRESSURE: 107160 60.964 34.1277 -33.9805 34.5019 -143.397 -78.0407 -54.7753 118.377 173.18 PRESSAVG: 107160 94.7292 65.8179 -23.2401 7.91465 -176.512 7.68839 37.2241 85.708 103.9 GPRESSAVG: 107160 91.059 72.5759 -18.7648 4.95543 -174.776 14.6492 42.2498 78.3372 106.137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107160 CPU: 280.785, 0.00256335/step Wall: 280.785, 0.00256335/step, 0.00017089 hours remaining, 204.191406 MB of memory in use. ENERGY: 107160 541.2225 1546.5325 1865.9365 88.9399 -232790.9551 22258.1583 96.5087 0.0000 27043.9436 -179349.7130 234.1215 -206393.6566 -179271.5106 234.3065 -4.1424 30.2488 537341.1785 7.3724 7.4734 PRESSURE: 107200 -40.5581 118.172 56.9625 81.3509 -230.449 -185.777 -31.4195 -173.739 -72.2133 GPRESSURE: 107200 -0.142666 44.9921 -5.58611 141.404 -206.82 -272.217 15.2726 -158.837 -34.3179 PRESSAVG: 107200 43.7817 67.6346 -14.3709 19.1578 -108.912 -113.876 -46.5421 -88.8425 41.3899 GPRESSAVG: 107200 46.4144 62.3476 -17.9218 24.3078 -110.324 -116.143 -47.4269 -90.2394 40.3541 TIMING: 107200 CPU: 280.887, 0.00256125/step Wall: 280.887, 0.00256125/step, 0.000142292 hours remaining, 204.191406 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: 107200 512.8909 1579.5916 1846.7476 92.2756 -232598.5125 22128.6793 103.8508 0.0000 26990.7762 -179343.7005 233.6612 -206334.4767 -179256.8237 233.3311 -114.4068 -80.4268 538025.2512 -7.9135 -7.8519 PRESSURE: 107240 98.9777 16.9394 11.9914 26.3986 -339.558 -22.1516 -73.192 -42.6091 117.385 GPRESSURE: 107240 88.7145 -53.3701 49.8345 85.1298 -290.405 -59.1031 -113.33 54.3018 188.676 PRESSAVG: 107240 64.6634 -57.8333 67.7678 -76.3297 -88.2518 -90.7643 -24.9393 -95.5429 51.1718 GPRESSAVG: 107240 69.9573 -62.1513 66.1186 -69.5977 -93.6948 -90.7261 -26.2703 -91.1614 50.0102 TIMING: 107240 CPU: 280.989, 0.00255832/step Wall: 280.989, 0.00255832/step, 0.000113703 hours remaining, 204.191406 MB of memory in use. ENERGY: 107240 520.7924 1568.7219 1846.3222 81.0986 -232707.1751 22257.3519 99.0736 0.0000 27023.4137 -179310.4007 233.9438 -206333.8144 -179228.7622 233.8830 -41.0649 -4.3383 538944.5201 9.1945 8.7576 PRESSURE: 107280 77.6031 -109.764 74.2578 -15.5262 -227.135 0.539759 25.2129 -21.2912 224.236 GPRESSURE: 107280 85.5143 -94.4128 79.2625 -37.7737 -166.042 -41.4771 50.793 15.1382 256.781 PRESSAVG: 107280 104.685 -5.20247 68.2293 51.7947 -97.5025 -5.14222 -0.355904 -23.5283 58.1121 GPRESSAVG: 107280 105.154 -2.26462 70.1947 40.1735 -97.3151 -9.66519 -6.91381 -20.8241 58.6536 TIMING: 107280 CPU: 281.092, 0.00255786/step Wall: 281.092, 0.00255786/step, 8.52621e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 107280 515.0964 1592.2290 1855.5402 84.9106 -232651.7008 22159.0726 98.8661 0.0000 27011.5651 -179334.4208 233.8412 -206345.9859 -179262.1840 233.6841 24.9014 58.7509 538208.7999 21.7647 22.1642 PRESSURE: 107320 179.14 -7.0106 41.2513 96.806 -238.606 9.34462 54.4071 -12.3861 -249.968 GPRESSURE: 107320 162.968 35.1585 32.2992 113.974 -225.06 2.545 60.057 3.87583 -141.814 PRESSAVG: 107320 67.0573 -49.1092 -29.511 53.105 -149.894 -65.1279 -42.1641 -86.3277 112.811 GPRESSAVG: 107320 65.5598 -42.0657 -24.4196 45.942 -144.529 -56.6264 -43.8726 -93.2437 109.633 TIMING: 107320 CPU: 281.194, 0.00257129/step Wall: 281.194, 0.00257129/step, 5.71399e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 107320 522.3022 1584.8053 1857.7963 90.7118 -232667.7915 22203.5912 101.9864 0.0000 26967.2216 -179339.3768 233.4573 -206306.5984 -179265.3888 233.1050 -103.1443 -67.9688 537899.9702 9.9914 10.2213 PRESSURE: 107360 179.254 -28.1282 -45.8923 96.0078 -347.56 -145.626 54.7546 -154.218 -176.152 GPRESSURE: 107360 217.463 -17.1806 -19.8429 127.448 -304.382 -151.502 62.8889 -123.371 -150.949 PRESSAVG: 107360 156.33 -64.2713 -24.9067 57.2643 -191.634 -127.483 21.8399 -149.388 -11.5457 GPRESSAVG: 107360 155.831 -78.4842 -21.102 73.0914 -193.375 -131.386 19.5866 -150.783 -9.39393 TIMING: 107360 CPU: 281.297, 0.0025603/step Wall: 281.297, 0.00256029/step, 2.84477e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 107360 547.7294 1583.1903 1835.4804 88.5631 -232451.5730 22051.3088 100.7213 0.0000 26946.7349 -179297.8448 233.2800 -206244.5797 -179219.2678 232.5926 -114.8195 -79.2893 538058.7317 -15.6167 -15.6460 PRESSURE: 107400 100.686 -88.3551 49.876 38.2255 -3.92174 -131.744 170.261 -99.0727 32.8826 GPRESSURE: 107400 148.521 -40.0726 88.3316 85.2874 -6.65164 -148.224 51.5564 -29.4117 92.2738 PRESSAVG: 107400 191.903 -17.5018 90.3095 100.368 -6.9413 -85.6284 220.519 -73.7197 -64.3048 GPRESSAVG: 107400 195.536 3.02557 86.7751 89.6977 -12.345 -89.3713 223.66 -73.8587 -62.3673 TIMING: 107400 CPU: 281.4, 0.0025676/step Wall: 281.4, 0.0025676/step, 0 hours remaining, 204.191406 MB of memory in use. ENERGY: 107400 555.9197 1546.8509 1825.0326 90.5841 -232711.2128 22297.8395 106.2823 0.0000 27042.9867 -179245.7171 234.1132 -206288.7038 -179170.9653 233.1445 43.2158 78.0477 538165.6959 40.2189 40.2746 TCL: Setting parameter langevintemp to 238 TCL: Setting parameter langevinpistontemp to 238 TCL: Running for 600 steps PRESSURE: 107400 101.509 -88.9065 49.7638 37.6741 -1.96695 -128.217 170.148 -95.5458 32.6584 GPRESSURE: 107400 148.118 -40.963 88.4154 84.397 -6.26119 -148.122 51.6402 -29.3097 92.1359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 107400 555.9197 1546.8509 1825.0326 90.5841 -232711.2120 22297.8395 106.2823 0.0000 27042.1774 -179246.5256 234.1062 -206288.7030 -179170.9785 234.1062 44.0668 77.9975 538165.6959 44.0668 77.9975 PRESSURE: 107440 -15.7376 -95.2848 59.899 21.8982 -67.1659 27.9725 93.8932 51.6076 57.7729 GPRESSURE: 107440 18.6553 -138.338 39.9148 -27.6197 -45.6379 -46.7826 95.0241 58.9753 102.015 PRESSAVG: 107440 83.8211 -22.5215 -83.4738 106.444 -138.4 -55.714 -7.1017 -22.3212 83.5372 GPRESSAVG: 107440 78.1424 -21.6027 -80.0468 112.402 -129.16 -51.3968 -5.98823 -19.8997 78.3964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107440 CPU: 281.508, 0.00256391/step Wall: 281.508, 0.00256391/step, 0.00039883 hours remaining, 204.191406 MB of memory in use. ENERGY: 107440 537.8569 1540.8141 1840.3203 93.8168 -232583.1525 22338.2169 111.0209 0.0000 26839.8529 -179281.2537 232.3547 -206121.1066 -179207.3893 233.2199 -8.3769 25.0108 538644.7290 9.6528 9.1264 PRESSURE: 107480 71.4694 -60.097 -1.76394 -31.235 -199.521 -38.3861 22.6199 -7.19966 -82.5651 GPRESSURE: 107480 49.8101 -104.727 58.6674 -37.9845 -122.368 20.6752 -17.0418 9.20988 -42.0724 PRESSAVG: 107480 -21.2728 -38.2973 11.8367 44.9534 -59.7809 -14.9019 37.1132 11.355 -20.5196 GPRESSAVG: 107480 -19.2624 -58.2952 -1.3499 52.8892 -66.3819 -22.6127 41.7503 27.2822 -15.6345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107480 CPU: 281.61, 0.00255142/step Wall: 281.61, 0.00255142/step, 0.000368538 hours remaining, 204.191406 MB of memory in use. ENERGY: 107480 527.7061 1546.6935 1846.2391 82.5365 -232330.4681 21994.2179 104.3600 0.0000 26956.4202 -179272.2949 233.3638 -206228.7151 -179195.7238 233.3858 -70.2055 -38.2103 538827.2833 -33.8578 -33.7596 PRESSURE: 107520 -61.0495 -83.4674 155.464 -135.657 72.1959 -68.2714 171.803 -51.4617 90.2482 GPRESSURE: 107520 -14.2456 -54.5164 156.584 -132.102 121.545 -103.342 139.354 14.8886 108.962 PRESSAVG: 107520 80.6221 -68.6302 79.7727 -84.141 -40.7688 -37.9697 102.929 -7.66756 17.8837 GPRESSAVG: 107520 81.6736 -54.8671 79.9159 -93.7041 -40.6285 -31.934 99.943 -20.9721 18.6953 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107520 CPU: 281.711, 0.00253713/step Wall: 281.711, 0.00253713/step, 0.000338284 hours remaining, 204.191406 MB of memory in use. ENERGY: 107520 524.8335 1518.9628 1834.0828 88.6525 -232658.3754 22308.3022 107.1192 0.0000 27040.8310 -179235.5914 234.0946 -206276.4224 -179155.9715 233.8638 33.7982 72.0874 537990.1780 19.2457 19.9135 PRESSURE: 107560 -132.154 12.9615 164.846 -77.7277 109.855 127.814 208.879 87.944 59.9674 GPRESSURE: 107560 -86.5999 21.5719 211.988 -105.864 142.947 73.9809 125.892 134.942 98.1937 PRESSAVG: 107560 -111.637 59.3314 56.2791 -25.0781 169.273 -113.35 70.521 -124.248 23.2056 GPRESSAVG: 107560 -116.894 62.7582 64.0811 -25.416 170.765 -117.107 63.2595 -127.352 27.5099 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107560 CPU: 281.813, 0.00254667/step Wall: 281.813, 0.00254666/step, 0.000311259 hours remaining, 204.191406 MB of memory in use. ENERGY: 107560 509.2346 1571.6447 1840.7994 91.2391 -232683.3447 22182.4919 107.5655 0.0000 27203.2856 -179177.0839 235.5009 -206380.3695 -179094.8620 234.0870 12.5563 51.5137 538395.8935 26.9471 27.1269 PRESSURE: 107600 -226.25 -43.2634 -78.0344 -148.748 101.094 184.524 0.670313 115.989 -155.865 GPRESSURE: 107600 -218.38 -85.4568 -39.3304 -113.912 182.937 165.969 -42.8239 107.691 -124.012 PRESSAVG: 107600 -67.3941 77.5257 86.6759 -20.8916 55.081 57.2871 151.972 6.70123 26.7152 GPRESSAVG: 107600 -60.6032 75.3875 84.0649 -29.3087 53.383 55.5184 155.143 1.62211 23.0374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107600 CPU: 281.915, 0.00255123/step Wall: 281.915, 0.00255123/step, 0.00028347 hours remaining, 204.191406 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: 107600 559.3462 1548.7427 1845.4526 92.5128 -232108.9920 21938.8830 105.1013 0.0000 26966.4199 -179052.5333 233.4504 -206018.9532 -178978.7202 234.2198 -93.6736 -53.1517 539117.9150 4.8007 5.2724 PRESSURE: 107640 -228.454 109.737 -62.5647 20.9097 98.9521 163.566 -30.1988 74.7299 183.594 GPRESSURE: 107640 -174.89 75.281 -58.2415 36.7507 135.547 216.25 -25.3764 74.9005 200.497 PRESSAVG: 107640 -132.322 55.3227 -82.9963 -38.1625 153.762 116.129 -26.8173 40.6546 -27.683 GPRESSAVG: 107640 -136.397 51.4399 -93.214 -25.1371 158.246 118.273 -15.4046 47.03 -29.1099 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107640 CPU: 282.018, 0.00256351/step Wall: 282.018, 0.00256351/step, 0.000256351 hours remaining, 204.191406 MB of memory in use. ENERGY: 107640 521.4020 1582.7889 1848.2974 86.8114 -232253.4268 22082.8541 99.9174 0.0000 27006.4122 -179024.9435 233.7966 -206031.3557 -178950.9166 234.1820 18.0306 53.7182 538401.8052 -2.0811 -2.4205 PRESSURE: 107680 -286.176 -131.759 78.1587 -192.615 -186.616 -22.4288 95.3704 -80.344 -42.6603 GPRESSURE: 107680 -278.996 -77.8122 71.8153 -229.226 -149.519 -84.1741 145.389 -129.531 16.9708 PRESSAVG: 107680 -214.593 33.7117 14.8588 -43.5388 113.415 96.8641 49.2975 18.2383 -1.84183 GPRESSAVG: 107680 -209.059 36.8241 19.2857 -43.9863 110.962 97.4434 43.0744 23.921 -4.8628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107680 CPU: 282.12, 0.00255083/step Wall: 282.12, 0.00255083/step, 0.00022674 hours remaining, 204.191406 MB of memory in use. ENERGY: 107680 519.0113 1563.2578 1844.7605 86.7677 -232012.2317 21917.4420 100.0605 0.0000 27048.2238 -178932.7081 234.1586 -205980.9320 -178853.2526 233.8189 -171.8174 -137.1812 539492.7484 -34.3402 -34.3200 PRESSURE: 107720 -28.8696 182.225 -133.718 217.989 49.4759 -92.3854 -147.775 -56.965 -232.664 GPRESSURE: 107720 39.3822 212.246 -103.058 224.846 66.8422 -19.7298 -110.322 -119.057 -205.823 PRESSAVG: 107720 -42.9808 38.4632 -26.0407 22.7458 1.53097 -17.888 -29.8397 -23.6268 73.7555 GPRESSAVG: 107720 -48.4697 35.8937 -30.7965 17.9088 0.11252 -7.68072 -19.3725 -33.3393 80.2102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107720 CPU: 282.222, 0.00255936/step Wall: 282.222, 0.00255936/step, 0.000199061 hours remaining, 204.191406 MB of memory in use. ENERGY: 107720 543.1563 1557.3426 1865.4303 81.4160 -232531.3700 22314.8433 99.5783 0.0000 27145.2268 -178924.3765 234.9983 -206069.6033 -178848.8505 234.4152 -70.6860 -33.1994 538905.0144 10.7686 10.6177 PRESSURE: 107760 76.2941 183.311 -107.757 300.99 -114.925 -137.14 -141.714 -61.1386 51.201 GPRESSURE: 107760 107.36 262.787 -105.92 197.252 -25.4853 -137.428 -110.387 -61.6484 39.8703 PRESSAVG: 107760 86.5529 139.345 -74.4273 219.588 17.2908 -86.3731 -99.2594 -35.3228 -83.1484 GPRESSAVG: 107760 84.0199 138.081 -69.3568 222.648 18.656 -86.56 -109.02 -31.5679 -82.3834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107760 CPU: 282.324, 0.00254294/step Wall: 282.324, 0.00254294/step, 0.000169529 hours remaining, 204.191406 MB of memory in use. ENERGY: 107760 531.6651 1618.9977 1832.0039 84.6261 -232371.0282 22241.3171 101.4884 0.0000 27020.6043 -178940.3255 233.9194 -205960.9298 -178861.5743 234.3129 4.1901 40.5816 538533.4856 6.8984 6.7642 PRESSURE: 107800 -102.681 8.11671 40.9284 75.5077 -239.146 -88.6024 32.0973 -4.67764 -2.82923 GPRESSURE: 107800 -68.5445 101.858 11.7468 4.44569 -200.137 -66.7835 88.3762 21.6493 40.5895 PRESSAVG: 107800 -31.8756 14.107 70.0871 117.848 46.7937 -52.5904 51.302 44.1795 10.9069 GPRESSAVG: 107800 -35.9264 28.1319 65.3415 111.148 54.1351 -53.1066 48.9753 35.7075 8.38163 TIMING: 107800 CPU: 282.426, 0.00255459/step Wall: 282.426, 0.00255459/step, 0.000141922 hours remaining, 204.191406 MB of memory in use. ENERGY: 107800 533.1576 1609.2186 1834.1024 83.4485 -232075.5039 22043.0214 102.2149 0.0000 26948.5650 -178921.7757 233.2958 -205870.3407 -178846.0939 234.6983 -114.8855 -76.0308 539274.9058 8.6083 8.8635 PRESSURE: 107840 294.279 108.24 140.393 142.002 79.7925 -84.6397 115.108 -52.2893 -91.6581 GPRESSURE: 107840 337.807 122.469 200.369 176.558 117.655 -128.586 94.9724 12.6055 -62.6456 PRESSAVG: 107840 194.258 -5.9659 46.2942 37.7341 -111.879 -145.427 26.5859 -86.3805 -19.9673 GPRESSAVG: 107840 201.329 -15.2018 58.1161 41.8361 -119.003 -144.761 27.2485 -78.9934 -20.5709 TIMING: 107840 CPU: 282.528, 0.00255023/step Wall: 282.528, 0.00255023/step, 0.000113343 hours remaining, 204.191406 MB of memory in use. ENERGY: 107840 510.3060 1559.3744 1839.8797 81.1666 -232166.3566 22211.6479 108.4846 0.0000 26941.8977 -178913.5998 233.2381 -205855.4975 -178838.8314 234.5482 94.1379 130.9391 538494.7745 20.8041 20.5850 PRESSURE: 107880 -18.2596 -49.6797 145.306 -62.7818 58.3785 106.632 128.819 113.539 -358.899 GPRESSURE: 107880 26.9642 -135.519 141.011 -41.3343 67.0647 19.6956 137.744 171.15 -301.11 PRESSAVG: 107880 114.268 12.654 26.9544 36.2182 -94.1155 41.8241 4.24615 60.3071 -65.3979 GPRESSAVG: 107880 109.793 14.7457 30.7629 32.8999 -92.572 24.03 2.18704 70.495 -63.1696 TIMING: 107880 CPU: 282.63, 0.00254948/step Wall: 282.63, 0.00254948/step, 8.49828e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 107880 532.6297 1507.4580 1839.9428 92.8016 -232141.2776 22004.0066 106.6346 0.0000 27155.6461 -178902.1581 235.0885 -206057.8042 -178830.1957 234.6543 -106.2601 -69.0272 538477.8252 -15.0819 -15.3163 PRESSURE: 107920 -122.686 60.2079 3.85852 -14.8269 -155.793 -1.25597 -14.2424 7.38526 18.7793 GPRESSURE: 107920 -108.678 40.7146 -35.626 11.9538 -110.638 -53.9351 79.4288 64.2348 69.31 PRESSAVG: 107920 96.0526 27.2727 88.1895 -21.7714 -29.3153 9.23497 68.0713 11.1414 -72.9834 GPRESSAVG: 107920 100.671 18.4553 82.0649 -17.2604 -30.3643 23.9036 71.7591 2.27656 -77.6333 TIMING: 107920 CPU: 282.732, 0.00254964/step Wall: 282.732, 0.00254964/step, 5.66587e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 107920 510.5474 1579.1937 1842.0889 94.3351 -231846.2524 21862.9123 101.3496 0.0000 27008.7971 -178847.0282 233.8172 -205855.8253 -178763.9134 234.1802 -86.5669 -50.0019 538692.5822 -2.0820 -2.4423 PRESSURE: 107960 121.667 74.9929 42.942 -41.393 45.6142 -63.4124 43.8849 -33.338 -324.665 GPRESSURE: 107960 91.2575 107.586 23.2393 -70.0389 76.143 -134.289 101.644 -13.069 -224.836 PRESSAVG: 107960 109.957 23.2997 -64.8743 -60.0764 15.6082 -10.0675 -69.2123 14.2975 -140.637 GPRESSAVG: 107960 109.027 26.7071 -68.2241 -62.1457 12.31 -14.2856 -69.7351 13.4151 -137.489 TIMING: 107960 CPU: 282.835, 0.00257364/step Wall: 282.835, 0.00257364/step, 2.8596e-05 hours remaining, 204.191406 MB of memory in use. ENERGY: 107960 558.2499 1583.6954 1813.5057 89.8294 -232074.9480 22044.3771 100.4051 0.0000 27049.9757 -178834.9097 234.1737 -205884.8854 -178759.9013 234.3320 -52.4611 -19.1453 538587.5710 -5.0240 -5.3838 PRESSURE: 108000 -122.713 79.2047 -109.189 -35.9237 28.942 -90.6744 -77.4809 -74.7475 -44.5304 GPRESSURE: 108000 -77.4725 52.2633 -53.5762 -65.1491 72.656 -118.049 -67.9892 -82.3457 -32.2294 PRESSAVG: 108000 -121.277 81.4217 12.6386 -44.6082 77.5125 -11.0982 26.3793 12.6493 14.0802 GPRESSAVG: 108000 -125.448 81.9545 12.4163 -47.5668 83.4319 -1.55122 29.6363 13.9788 13.0722 TIMING: 108000 CPU: 282.939, 0.00260252/step Wall: 282.939, 0.00260252/step, 0 hours remaining, 204.191406 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: 108000 512.0080 1542.3341 1846.3624 83.8928 -232284.1291 22199.6696 105.2303 0.0000 27154.0084 -178840.6235 235.0743 -205994.6320 -178763.7753 234.7079 -46.1004 -12.3486 538616.0864 -9.8949 -9.6479 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 -121.049 78.8895 -106.621 -36.2389 29.6376 -90.32 -74.9136 -74.3931 -42.5418 GPRESSURE: 108000 -78.1252 52.0914 -53.2 -65.321 72.2777 -117.456 -67.6132 -81.7527 -31.969 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 512.0080 1542.3341 1846.3624 83.8928 -232284.1290 22199.6695 105.2303 0.0000 27153.1894 -178841.4425 235.0672 -205994.6319 -178762.4254 235.0672 -44.6511 -12.6055 538616.0864 -44.6511 -12.6055 PRESSURE: 108040 -133.033 -96.9405 32.9385 -109.136 -91.5061 30.5631 153.63 17.0332 -327.222 GPRESSURE: 108040 -137.017 18.2825 94.2109 -202.605 -52.361 60.4311 180.951 43.5995 -261.473 PRESSAVG: 108040 -2.46993 -19.1117 -1.21868 -79.9799 145.41 -61.6695 74.9552 -62.0099 -58.0844 GPRESSAVG: 108040 -3.51562 -17.1316 9.99945 -73.9903 149.386 -63.7425 63.7324 -62.7568 -60.2249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108040 CPU: 283.064, 0.00254426/step Wall: 283.064, 0.00254426/step, 0.000395773 hours remaining, 204.191406 MB of memory in use. ENERGY: 108040 502.8845 1632.6637 1840.2077 87.3959 -232014.1213 21914.5240 111.4997 0.0000 27136.5509 -178788.3949 234.9232 -205924.9458 -178713.1478 235.6683 -183.9204 -150.2837 538650.6232 28.2851 28.5486 PRESSURE: 108080 -302.313 -38.1518 50.6483 58.2617 -93.9646 85.7972 128.746 19.7564 -218.657 GPRESSURE: 108080 -320.661 -28.7773 118.759 41.1701 2.4301 -24.0211 102.802 83.4521 -199.04 PRESSAVG: 108080 -38.5933 -10.6913 1.75057 30.875 69.1317 -103.879 119.686 -144.45 -59.0297 GPRESSAVG: 108080 -35.6388 -3.12924 -10.8768 17.0529 66.3664 -110.396 124.103 -144.987 -59.2434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108080 CPU: 283.166, 0.00255479/step Wall: 283.166, 0.00255479/step, 0.000369026 hours remaining, 204.191406 MB of memory in use. ENERGY: 108080 522.7282 1582.2197 1848.3523 86.2748 -232063.9117 21980.5679 107.2782 0.0000 27098.8363 -178837.6544 234.5967 -205936.4906 -178755.3815 234.8192 -204.9781 -172.4239 538643.5595 -9.4971 -9.5053 LDB: ============= START OF LOAD BALANCING ============== 286.826 LDB: ============== END OF LOAD BALANCING =============== 286.826 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 286.828 PRESSURE: 108120 356.11 -88.0968 120.18 38.5157 93.9681 160.254 83.9744 91.7042 -12.0283 GPRESSURE: 108120 337.823 -187.854 80.0908 67.2766 139.448 172.547 53.5994 70.394 77.9351 PRESSAVG: 108120 -56.1235 -71.8648 -42.0878 50.6192 92.0807 101.83 -22.0336 40.9419 -79.8138 GPRESSAVG: 108120 -56.1704 -75.3936 -30.8777 58.4385 89.5435 103.344 -25.1767 40.7444 -76.229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108120 CPU: 283.27, 0.00259728/step Wall: 283.27, 0.00259728/step, 0.000346304 hours remaining, 206.503906 MB of memory in use. ENERGY: 108120 502.5914 1598.2079 1839.8408 94.0522 -232388.0349 22338.2773 98.7720 0.0000 27188.3600 -178727.9332 235.3717 -205916.2932 -178654.9047 234.7166 146.0166 185.0684 537974.0997 -14.6189 -14.2853 PRESSURE: 108160 -147.352 -16.0713 -41.3221 89.8294 16.9892 -152.822 -195.411 -231.061 -169.625 GPRESSURE: 108160 -148.258 28.0194 -110.915 39.0727 40.3915 -117.412 -249.749 -189.721 -87.8899 PRESSAVG: 108160 58.6819 -5.90046 14.3175 128.867 113.204 -80.7077 -79.0222 -152.659 -72.2761 GPRESSAVG: 108160 62.1095 -5.8861 13.8558 130.787 110.818 -79.5756 -79.062 -153.803 -73.5003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108160 CPU: 283.372, 0.00256552/step Wall: 283.372, 0.00256552/step, 0.000313564 hours remaining, 206.660156 MB of memory in use. ENERGY: 108160 505.2752 1600.3493 1822.3182 82.3037 -231961.8639 22017.6463 106.3855 0.0000 27154.9363 -178672.6494 235.0824 -205827.5858 -178592.0424 235.3477 -99.9958 -65.2522 538694.8838 33.2034 33.1423 PRESSURE: 108200 57.641 69.4481 17.8757 75.9197 -85.7573 68.144 -234.756 17.0751 -33.1454 GPRESSURE: 108200 106.807 68.6051 41.0915 108.189 -34.6794 142.718 -196.352 -7.40406 -20.6864 PRESSAVG: 108200 -148.21 14.6246 71.4619 42.0843 107.85 104.285 -146.729 39.4178 -108.277 GPRESSAVG: 108200 -153.066 10.2829 67.1347 38.8617 112.278 103.399 -141.082 37.5736 -107.478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108200 CPU: 283.475, 0.00256134/step Wall: 283.475, 0.00256134/step, 0.000284594 hours remaining, 206.660156 MB of memory in use. ENERGY: 108200 504.9202 1601.3613 1839.9689 85.8047 -231875.0157 21985.6343 111.2125 0.0000 27098.3284 -178647.7853 234.5923 -205746.1137 -178571.6575 234.3086 -20.4206 17.1471 538145.1580 -49.5457 -49.4223 LDB: ============= START OF LOAD BALANCING ============== 287.085 LDB: Largest compute 5788 load 0.018589 is 15.6% of average load 0.119279 LDB: Average compute 0.001355 is 1.1% of average load 0.119279 LDB: TIME 287.088 LOAD: AVG 0.119279 MAX 0.169154 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.66 MB LDB: TIME 287.088 LOAD: AVG 0.119279 MAX 0.169154 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: TIME 287.088 LOAD: AVG 0.119279 MAX 0.169154 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 287.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 287.095 PRESSURE: 108240 178.95 61.5929 19.6516 28.8454 125.722 -231.753 -209.182 -192.223 173.713 GPRESSURE: 108240 259.197 14.286 91.1882 67.162 141.384 -114.957 -231.176 -239.064 191.228 PRESSAVG: 108240 38.9822 84.0994 -45.8043 76.2559 180.409 -56.8133 -292.994 -71.0841 -121.166 GPRESSAVG: 108240 40.4409 85.0492 -57.0663 80.2515 180.351 -53.8506 -294.024 -77.684 -121.838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108240 CPU: 283.589, 0.00284134/step Wall: 283.589, 0.00284134/step, 0.000284134 hours remaining, 206.230469 MB of memory in use. ENERGY: 108240 529.9490 1569.3475 1830.5942 86.1722 -232349.8124 22386.3263 103.5840 0.0000 27213.5948 -178630.2445 235.5902 -205843.8392 -178551.0222 235.1963 159.4614 197.2694 537281.7898 32.7416 32.9846 PRESSURE: 108280 -74.6578 50.1171 49.0367 34.5374 -119.498 -14.9322 -102.443 79.1768 -100.615 GPRESSURE: 108280 -87.7898 79.6927 94.3739 27.9265 -58.7145 -0.615987 -150.298 14.64 -46.2156 PRESSAVG: 108280 -80.8184 11.8982 67.1087 -8.95802 59.5678 -55.7308 -113.66 17.8667 82.7495 GPRESSAVG: 108280 -77.068 7.27434 84.129 -5.69256 56.8279 -58.8913 -115.025 21.468 80.2606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108280 CPU: 283.691, 0.00256193/step Wall: 283.691, 0.00256193/step, 0.000227727 hours remaining, 206.230469 MB of memory in use. ENERGY: 108280 515.4944 1623.7111 1831.4437 83.7540 -231903.0988 21896.8657 110.3098 0.0000 27222.7474 -178618.7727 235.6694 -205841.5201 -178544.0145 235.7240 -98.2569 -64.2400 538363.2355 20.4997 20.0068 PRESSURE: 108320 169.991 120.512 28.3534 113.116 135.449 25.7707 -85.1593 100.741 261.163 GPRESSURE: 108320 222.713 128.937 31.317 39.2761 138.064 88.9533 -99.2898 50.2569 315.876 PRESSAVG: 108320 -0.534948 9.40103 38.1889 -7.42377 -63.9647 -105.305 -99.5259 -18.866 82.8774 GPRESSAVG: 108320 0.670106 15.0025 26.7483 -15.7671 -65.4917 -107.174 -92.018 -9.33272 83.6983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108320 CPU: 283.794, 0.002566/step Wall: 283.794, 0.002566/step, 0.000199578 hours remaining, 206.230469 MB of memory in use. ENERGY: 108320 506.8067 1583.7620 1833.1939 82.3974 -232447.7840 22459.9731 106.4856 0.0000 27222.3003 -178652.8650 235.6655 -205875.1654 -178575.7565 235.2270 188.8676 225.5509 537745.1333 6.1259 6.2922 PRESSURE: 108360 -7.76694 -72.227 -46.7754 -65.8312 73.8802 -98.4452 -142.026 -33.5592 -24.9557 GPRESSURE: 108360 8.6543 24.2888 12.2406 -103.528 80.86 14.2174 -202.843 -79.0357 48.9164 PRESSAVG: 108360 -39.3472 57.8329 -4.67067 65.6134 81.2027 -40.9204 -109.563 26.7433 13.5168 GPRESSAVG: 108360 -43.8496 55.9723 3.73607 69.2472 87.4186 -29.4025 -119.005 18.7404 13.5317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108360 CPU: 283.896, 0.00256229/step Wall: 283.896, 0.00256229/step, 0.00017082 hours remaining, 206.230469 MB of memory in use. ENERGY: 108360 543.2056 1605.4132 1851.4468 79.2001 -232033.5373 22075.0606 104.5421 0.0000 27148.9753 -178625.6936 235.0308 -205774.6689 -178544.5708 234.9189 13.7192 46.1436 538062.9468 18.4574 19.0336 PRESSURE: 108400 -56.386 27.3053 40.409 42.8827 -191.214 50.2141 -9.53391 99.703 -258.394 GPRESSURE: 108400 -40.0141 33.6837 68.5592 -56.9938 -127.817 58.1271 -18.5644 136.155 -236.919 PRESSAVG: 108400 -9.00264 36.0509 16.878 45.008 23.7577 13.281 -49.8035 69.2893 -122.299 GPRESSAVG: 108400 -6.8761 34.9885 4.97786 49.3133 23.3334 8.69089 -39.1437 72.4711 -124.495 TIMING: 108400 CPU: 283.998, 0.00253817/step Wall: 283.998, 0.00253817/step, 0.000141009 hours remaining, 206.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108400 540.8715 1583.1136 1846.9352 95.2528 -231701.0978 21858.7089 96.8192 0.0000 27159.7429 -178519.6538 235.1240 -205679.3967 -178436.4442 235.6395 -168.6645 -134.9166 538812.9543 -35.8479 -36.0125 PRESSURE: 108440 -142.619 -26.0549 -73.1165 80.5526 -129.313 66.4878 -55.6772 88.3643 -161.028 GPRESSURE: 108440 -139.842 -40.2028 -107.98 2.13825 -44.6006 80.569 26.6763 59.0226 -143.236 PRESSAVG: 108440 62.8678 -72.4178 -25.9868 -7.285 70.407 37.7912 -46.5151 81.8792 -91.8043 GPRESSAVG: 108440 63.3902 -70.2467 -23.2418 -13.9969 72.4047 32.0194 -43.2912 86.8148 -92.8267 TIMING: 108440 CPU: 284.1, 0.00255298/step Wall: 284.1, 0.00255298/step, 0.000113466 hours remaining, 206.269531 MB of memory in use. ENERGY: 108440 527.8564 1559.0315 1852.8148 87.2364 -231636.6817 21880.6861 100.8139 0.0000 27209.6400 -178418.6026 235.5559 -205628.2425 -178338.3005 235.8788 -144.3205 -109.2263 538324.8040 13.8235 14.3227 PRESSURE: 108480 60.4197 -131.419 -78.2428 12.6896 -231.675 -16.9637 -26.2017 -7.21246 -56.8984 GPRESSURE: 108480 72.4163 -200.139 -105.873 39.1365 -193.195 -29.2566 -57.2794 2.61006 -15.0657 PRESSAVG: 108480 80.8126 20.7331 73.5883 146.305 -54.8216 65.0646 120.478 77.9387 21.7452 GPRESSAVG: 108480 83.9801 10.9462 68.0009 152.3 -57.0705 66.9089 121.606 76.4894 20.9316 TIMING: 108480 CPU: 284.202, 0.00255098/step Wall: 284.202, 0.00255098/step, 8.50327e-05 hours remaining, 206.269531 MB of memory in use. ENERGY: 108480 549.8156 1571.2421 1841.2810 77.4431 -231721.8254 21837.8862 101.2544 0.0000 27327.9804 -178414.9225 236.5804 -205742.9029 -178339.1008 236.2149 -76.0511 -45.2815 538810.9677 15.9120 15.9470 PRESSURE: 108520 31.3355 -270.661 -78.0294 -37.0181 237.617 -7.54684 -70.2815 -17.7284 -97.8838 GPRESSURE: 108520 28.2131 -316.43 -103.145 -0.792149 291.373 94.1688 -16.4439 -67.1406 -55.0094 PRESSAVG: 108520 47.6094 -132.742 -40.4454 56.1111 -81.0325 7.81488 -9.57029 13.3735 -38.9056 GPRESSAVG: 108520 43.7224 -125.333 -30.9707 42.6175 -78.8092 13.3275 -22.7771 0.5002 -37.0822 TIMING: 108520 CPU: 284.304, 0.00255829/step Wall: 284.304, 0.00255829/step, 5.68509e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 108520 505.3961 1603.9328 1855.9682 90.3941 -231692.4449 21957.8447 101.7669 0.0000 27208.5115 -178368.6306 235.5462 -205577.1421 -178289.3515 235.4741 57.0230 88.1921 538450.9176 -24.1095 -24.0563 PRESSURE: 108560 -145.673 -82.3272 -24.1301 130.085 -13.2386 57.8303 -57.8709 41.57 11.4293 GPRESSURE: 108560 -77.0712 -93.7842 -44.9929 190.383 -28.3158 93.9598 -59.5435 5.95419 54.9324 PRESSAVG: 108560 -2.67539 -176.361 74.4766 48.4918 122.737 -7.66558 58.5922 -28.2475 18.516 GPRESSAVG: 108560 0.179638 -175.342 70.7816 53.3136 118.585 -7.91205 65.0995 -27.9075 19.533 TIMING: 108560 CPU: 284.407, 0.00256256/step Wall: 284.407, 0.00256256/step, 2.84729e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 108560 561.8943 1586.2542 1845.7908 90.5857 -231837.8426 22120.3681 101.5160 0.0000 27266.4128 -178265.0207 236.0474 -205531.4335 -178186.6744 235.8339 -49.1607 -16.8182 538977.6300 46.1926 46.0991 PRESSURE: 108600 15.2615 49.8931 125.279 149.357 -264.577 -101.357 12.2568 -113.935 -128.702 GPRESSURE: 108600 -51.6994 9.20213 145.977 188.03 -128.544 -45.2641 -23.3981 -131.033 -98.6178 PRESSAVG: 108600 -23.5345 66.6534 14.9839 220.116 23.429 11.3773 -59.9635 6.45352 71.0796 GPRESSAVG: 108600 -27.1946 71.6707 17.3237 220.927 26.6961 3.73374 -71.4102 16.5755 71.1437 TIMING: 108600 CPU: 284.508, 0.00254252/step Wall: 284.508, 0.00254252/step, 0 hours remaining, 206.472656 MB of memory in use. ENERGY: 108600 537.8393 1573.5202 1848.1543 85.0987 -231480.4608 21865.6376 112.6500 0.0000 27194.7979 -178262.7629 235.4275 -205457.5608 -178183.3362 236.6648 -126.0059 -92.9536 539665.8901 23.6580 23.5484 TCL: Setting parameter langevintemp to 240 TCL: Setting parameter langevinpistontemp to 240 TCL: Running for 600 steps PRESSURE: 108600 16.539 50.2483 124.747 149.712 -263 -104.327 11.7252 -116.905 -130.234 GPRESSURE: 108600 -51.4622 9.39568 146.656 188.223 -127.95 -45.5057 -22.7191 -131.274 -99.202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 108600 537.8393 1573.5202 1848.1543 85.0987 -231480.4593 21865.6375 112.6500 0.0000 27193.9913 -178263.5681 235.4205 -205457.5595 -178185.5506 235.4205 -125.5650 -92.8714 539665.8901 -125.5650 -92.8714 PRESSURE: 108640 -259.575 42.7865 -13.6316 22.484 -3.80938 109.925 -107.797 69.9168 219.156 GPRESSURE: 108640 -251.664 27.6323 -31.0142 12.211 14.7259 106.548 -151.81 107.064 285.161 PRESSAVG: 108640 66.055 22.3571 22.7633 45.2328 18.7029 5.92868 -90.3764 -17.8134 -37.39 GPRESSAVG: 108640 67.4291 14.7554 20.4149 47.5036 17.6198 16.8092 -88.6758 -22.3504 -37.3132 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108640 CPU: 284.616, 0.00255364/step Wall: 284.616, 0.00255363/step, 0.000397232 hours remaining, 206.472656 MB of memory in use. ENERGY: 108640 533.7162 1563.7884 1832.9602 92.1094 -231564.9215 22038.4598 98.9103 0.0000 27165.5698 -178239.4074 235.1744 -205404.9772 -178157.4524 235.5949 -14.7425 16.0742 538928.7401 15.7893 15.9119 PRESSURE: 108680 -70.3757 177.122 47.1224 116.925 -91.9001 0.0519136 -110.582 -35.8009 17.9664 GPRESSURE: 108680 -50.7891 205.027 58.7747 92.3433 -53.3019 39.905 -132.098 -146.977 58.0137 PRESSAVG: 108680 -144.938 56.0138 51.3173 15.1752 -123.64 49.4336 -72.1207 1.42015 163.878 GPRESSAVG: 108680 -144.15 56.0974 53.9944 14.2441 -120.66 42.1787 -67.8736 5.40873 160.5 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108680 CPU: 284.718, 0.00253604/step Wall: 284.718, 0.00253604/step, 0.000366317 hours remaining, 206.472656 MB of memory in use. ENERGY: 108680 540.9786 1563.9963 1817.6755 85.1639 -231702.3964 22004.8582 105.2617 0.0000 27347.0232 -178237.4391 236.7453 -205584.4623 -178158.6070 236.6737 -48.1032 -15.3591 538306.7308 -34.8999 -34.7700 PRESSURE: 108720 -65.5848 8.46788 -42.004 -86.3282 -69.2783 38.8504 -199.459 13.32 27.7338 GPRESSURE: 108720 -35.7834 96.435 -18.5851 -75.4352 -56.9955 97.5207 -212.127 -7.44376 81.5552 PRESSAVG: 108720 32.0312 -74.461 -11.1804 -163.229 -1.95098 -1.96925 -179.014 -29.2066 -30.7876 GPRESSAVG: 108720 33.4199 -73.9491 -1.74983 -161.511 -2.6435 3.28777 -176.95 -35.7355 -30.1448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108720 CPU: 284.819, 0.00253983/step Wall: 284.819, 0.00253983/step, 0.000338644 hours remaining, 206.472656 MB of memory in use. ENERGY: 108720 539.3784 1604.9425 1850.2429 72.3251 -231524.4966 21963.5358 110.5770 0.0000 27103.8085 -178279.6864 234.6398 -205383.4948 -178201.0236 235.5392 -35.7098 -3.7412 537947.1078 -0.2358 0.2105 PRESSURE: 108760 -53.7191 103.206 -8.87504 64.0267 -24.9226 -44.4832 -108.049 -64.6417 190.84 GPRESSURE: 108760 -29.9981 150.549 -79.8091 56.386 81.3413 -123.035 -136.473 -26.0176 162.552 PRESSAVG: 108760 -73.9479 73.0712 -98.4897 14.9786 6.04854 -3.43969 -229.018 -33.3047 179.421 GPRESSAVG: 108760 -74.1311 70.2946 -113.688 29.9006 8.1794 -11.1926 -223.75 -32.4609 176.632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108760 CPU: 284.922, 0.00255838/step Wall: 284.922, 0.00255838/step, 0.000312691 hours remaining, 206.472656 MB of memory in use. ENERGY: 108760 541.1493 1602.6151 1837.1984 89.6738 -231989.6896 22246.8967 113.1615 0.0000 27310.2352 -178248.7595 236.4268 -205558.9947 -178166.9067 236.5042 37.3993 71.2984 538404.2401 37.1740 36.8934 PRESSURE: 108800 -3.82728 -88.6159 -46.8753 -109.948 144.348 -81.8689 -71.5495 -96.7035 55.9006 GPRESSURE: 108800 11.1521 -20.5257 -51.6415 -171.661 226.493 -69.9747 -71.3 -109.702 51.2839 PRESSAVG: 108800 -43.1535 -7.19669 -85.3537 -57.1812 -7.69459 -2.58448 -143.028 -7.90248 116.609 GPRESSAVG: 108800 -41.4211 -12.1917 -73.598 -72.0954 -12.8245 -4.34823 -150.399 0.637226 120.73 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108800 CPU: 285.024, 0.00255372/step Wall: 285.024, 0.00255372/step, 0.000283747 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108800 508.9946 1580.5027 1839.2091 86.0288 -231777.7289 22135.1298 102.7501 0.0000 27269.9463 -178255.1675 236.0780 -205525.1138 -178168.8472 236.3274 65.4737 96.3098 539180.0218 21.9203 22.1614 PRESSURE: 108840 132.407 -35.6851 -48.0931 45.9983 -288.11 82.7262 -33.2999 85.8092 113.232 GPRESSURE: 108840 136.378 -9.1108 -14.6649 -49.7845 -215.332 153.286 -59.2813 6.37802 130.815 PRESSAVG: 108840 -83.2449 -1.50769 -87.7014 35.5723 -177.492 -66.9544 -86.4959 -78.7733 62.9207 GPRESSAVG: 108840 -90.1459 12.5699 -91.0954 31.1377 -173.659 -60.8757 -79.3077 -89.4162 65.718 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108840 CPU: 285.127, 0.00257272/step Wall: 285.127, 0.00257272/step, 0.000257272 hours remaining, 206.472656 MB of memory in use. ENERGY: 108840 542.2835 1556.4244 1830.5091 94.0004 -231737.9457 21978.6714 90.2301 0.0000 27289.8773 -178355.9495 236.2506 -205645.8268 -178278.9633 236.0924 -14.1574 17.2873 538541.5658 -65.9388 -66.0290 PRESSURE: 108880 -0.898564 -93.8686 -28.1009 -14.6743 -85.4041 -60.0236 -7.82703 12.9544 -70.9674 GPRESSURE: 108880 50.1571 -132.516 -2.53208 13.9293 -80.5229 -73.7792 -62.2736 -29.7954 -39.707 PRESSAVG: 108880 121.038 -74.6435 -22.2602 11.3058 -25.3682 107.059 5.96747 141.866 3.91866 GPRESSAVG: 108880 122.057 -87.2121 -25.3446 17.5807 -25.5863 109.166 2.33817 143.775 2.52444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108880 CPU: 285.229, 0.0025629/step Wall: 285.229, 0.0025629/step, 0.000227814 hours remaining, 206.472656 MB of memory in use. ENERGY: 108880 542.4080 1552.9089 1829.7458 94.8985 -231618.4974 21834.2919 96.4722 0.0000 27375.0509 -178292.7212 236.9879 -205667.7722 -178214.7879 235.8757 -52.4234 -23.3576 538826.1990 33.1963 32.9983 PRESSURE: 108920 -139.258 60.1501 -16.1384 99.8203 -227.921 -135.361 44.6907 -51.9729 51.9115 GPRESSURE: 108920 -62.8008 85.168 -11.7795 65.6945 -214.987 -130.81 23.1335 0.699416 63.9947 PRESSAVG: 108920 -11.9057 -5.20901 1.24889 52.7676 -70.0876 -134.488 28.2464 -41.4803 -27.1507 GPRESSAVG: 108920 -6.78336 8.58648 -1.57225 39.1207 -76.1709 -139.796 27.9574 -37.8242 -26.9412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108920 CPU: 285.332, 0.00256592/step Wall: 285.332, 0.00256592/step, 0.000199571 hours remaining, 206.472656 MB of memory in use. ENERGY: 108920 548.4705 1565.4991 1840.5055 93.8979 -231715.2050 21925.8698 106.1898 0.0000 27454.2641 -178180.5083 237.6737 -205634.7724 -178101.8870 236.2359 -105.0893 -71.2645 539063.1146 -36.3813 -36.6318 PRESSURE: 108960 188.01 56.2112 80.694 61.8513 -140.662 151.506 112.605 176.351 57.699 GPRESSURE: 108960 276.467 63.9657 107.599 120.808 -153.404 111.534 130.178 118.896 79.7297 PRESSAVG: 108960 -15.3218 40.6428 118.932 70.222 -165.716 30.7345 187.572 82.4444 161.939 GPRESSAVG: 108960 -17.7221 39.9067 122.836 77.8544 -169.783 30.5961 182.594 79.9457 168.768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108960 CPU: 285.434, 0.00255854/step Wall: 285.434, 0.00255854/step, 0.000170569 hours remaining, 206.472656 MB of memory in use. ENERGY: 108960 509.4172 1647.9262 1855.0219 83.6532 -231608.4934 21916.7689 108.2424 0.0000 27242.1324 -178245.3311 235.8372 -205487.4636 -178171.3079 236.8223 35.0158 67.5974 538754.2729 -6.3662 -6.2457 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES PRESSURE: 109000 -216.382 -35.1765 39.3189 -62.013 8.1577 -23.4598 -44.0023 -66.2819 181.52 GPRESSURE: 109000 -169.875 -98.549 122.128 -80.2945 53.9207 -67.7253 -78.5416 18.0273 189.194 PRESSAVG: 109000 -44.2086 -56.7819 203.905 -68.0645 -47.1822 -12.095 174.918 -21.7577 167.181 GPRESSAVG: 109000 -45.0006 -61.2962 205.683 -67.2964 -43.1749 -18.2196 173.263 -19.5206 163.475 TIMING: 109000 CPU: 285.587, 0.00382638/step Wall: 285.587, 0.00382638/step, 0.000212577 hours remaining, 206.472656 MB of memory in use. ENERGY: 109000 502.5893 1618.7740 1831.0084 82.6374 -231759.8673 21963.1329 107.4437 0.0000 27482.8938 -178171.3878 237.9215 -205654.2816 -178090.3956 237.0933 -8.9013 24.4131 539034.5314 25.2634 25.0998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109040 -109.942 -6.05833 -159.071 -56.5758 -340.87 -42.0092 -245.212 -46.5366 -37.4224 GPRESSURE: 109040 -44.2923 22.4792 -146.366 -66.722 -232.764 -66.1752 -212.226 35.7363 -106.765 PRESSAVG: 109040 -43.0861 26.5384 -111.474 -21.9503 -17.8595 52.3794 -202.707 18.721 77.5781 GPRESSAVG: 109040 -42.4753 24.32 -109.566 -20.4735 -14.3097 59.293 -193.742 22.4358 73.5295 TIMING: 109040 CPU: 285.697, 0.00274572/step Wall: 285.697, 0.00274572/step, 0.000122032 hours remaining, 206.472656 MB of memory in use. ENERGY: 109040 528.7739 1574.5771 1848.6233 94.3535 -231642.8335 21831.5194 105.8745 0.0000 27449.3220 -178209.7899 237.6309 -205659.1119 -178130.7275 236.8381 -162.7448 -127.9404 538976.9018 5.5442 5.5815 PRESSURE: 109080 71.8877 -17.2715 -62.2177 -79.6794 294.851 -76.1288 -102.648 -7.61114 71.437 GPRESSURE: 109080 148.644 -25.1124 -45.4328 -115.311 312.168 -30.7614 -102.794 14.4136 82.9545 PRESSAVG: 109080 46.7301 -18.1108 -124.592 -84.6539 -7.59001 -60.3789 -183.944 -35.876 -55.3661 GPRESSAVG: 109080 46.013 -17.9122 -128.399 -85.7105 -7.5636 -71.3531 -188.232 -34.2059 -54.4906 TIMING: 109080 CPU: 285.799, 0.00255406/step Wall: 285.799, 0.00255406/step, 8.51353e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 109080 523.0962 1615.9127 1842.0628 95.7292 -231985.9409 22289.1317 102.3583 0.0000 27286.5054 -178231.1445 236.2214 -205517.6499 -178156.3231 237.2664 146.0586 181.2557 538597.6867 -5.4087 -5.3471 PRESSURE: 109120 -263.827 -105.673 -55.8379 -152.364 -9.80084 -70.5311 -57.1347 -11.9764 108.497 GPRESSURE: 109120 -184.148 -192.092 -57.1023 -65.1962 11.1805 -49.0851 -42.1092 -11.4446 112.773 PRESSAVG: 109120 -38.7009 -49.4567 -84.8367 -103.685 61.9024 -7.06417 -91.6134 64.8297 36.1319 GPRESSAVG: 109120 -41.849 -44.6479 -88.2181 -101.41 66.5382 -1.08753 -93.7609 66.4662 36.403 TIMING: 109120 CPU: 285.902, 0.00257067/step Wall: 285.902, 0.00257067/step, 5.71261e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 109120 523.9714 1569.1895 1848.3510 96.3790 -231485.0240 22027.9643 103.4677 0.0000 27136.8368 -178178.8644 234.9257 -205315.7012 -178101.6660 236.7764 -55.0436 -20.0651 539288.5379 19.7778 20.3641 PRESSURE: 109160 -532.308 -16.3147 -44.8027 -4.83541 6.62513 149.802 -22.4253 130.867 43.2456 GPRESSURE: 109160 -505.76 -63.7489 0.931129 -62.3723 27.7198 100.283 -78.6436 145.435 102.632 PRESSAVG: 109160 -146.252 52.4701 -93.4668 20.007 94.7035 -24.8976 -88.1087 1.82546 67.9388 GPRESSAVG: 109160 -142.461 44.7042 -92.2808 13.1634 85.0477 -27.0017 -77.0024 -4.45422 71.776 TIMING: 109160 CPU: 286.004, 0.00255673/step Wall: 286.004, 0.00255673/step, 2.84081e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 109160 535.4120 1574.0824 1849.2715 93.0961 -231554.4066 21975.5933 105.4203 0.0000 27313.1361 -178108.3949 236.4519 -205421.5310 -178025.5300 236.3857 -160.8123 -125.1360 539763.4939 5.4635 4.7875 PRESSURE: 109200 -122.072 55.1727 38.6513 53.8472 70.0063 -88.8475 51.6868 -152.783 -3.56927 GPRESSURE: 109200 -57.5472 -6.47454 18.6607 99.9844 124.082 -6.06315 73.3934 -153.581 -14.4158 PRESSAVG: 109200 -158.735 -22.2704 -13.9941 -2.41995 83.938 74.9791 13.2087 26.8916 60.2531 GPRESSAVG: 109200 -156.049 -24.9016 -9.54398 12.6345 83.2137 71.7271 3.23022 34.6492 57.4996 TIMING: 109200 CPU: 286.107, 0.002554/step Wall: 286.107, 0.002554/step, 0 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109200 527.7083 1606.7687 1831.4955 95.0325 -231602.3377 21985.0819 101.6664 0.0000 27317.1811 -178137.4033 236.4869 -205454.5844 -178055.3074 236.7182 -18.5451 17.3729 539680.6395 -4.8479 -5.1118 TCL: Setting parameter langevintemp to 241 TCL: Setting parameter langevinpistontemp to 241 TCL: Running for 600 steps PRESSURE: 109200 -119.674 55.44 36.0985 54.1145 71.8234 -84.9983 49.1337 -148.934 -0.45359 GPRESSURE: 109200 -56.9772 -6.7833 18.41 99.6757 124.096 -5.80488 73.1424 -153.322 -14.2498 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 527.7083 1606.7687 1831.4955 95.0325 -231602.3369 21985.0818 101.6664 0.0000 27316.3793 -178138.2044 236.4800 -205454.5836 -178058.6452 236.4800 -16.1014 17.6229 539680.6395 -16.1014 17.6229 PRESSURE: 109240 -195.352 -225.451 2.50592 -222.121 -114.594 189.609 21.1042 109.36 -254.636 GPRESSURE: 109240 -171.337 -264.923 -30.266 -173.282 -104.572 174.673 -2.64952 119.8 -191.315 PRESSAVG: 109240 -53.2798 -140.771 4.84267 -147.464 59.5224 4.1429 17.8127 -70.7285 -2.07443 GPRESSAVG: 109240 -56.1389 -134.216 4.78546 -151.792 60.9496 6.37345 18.0958 -78.8515 -0.792774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109240 CPU: 286.215, 0.00256033/step Wall: 286.215, 0.00256033/step, 0.000398273 hours remaining, 206.472656 MB of memory in use. ENERGY: 109240 553.5478 1587.3611 1860.5921 88.9705 -231450.1439 21782.3399 106.4039 0.0000 27370.2699 -178100.6588 236.9465 -205470.9287 -178024.6046 236.6029 -188.1941 -155.7411 539490.4129 1.3894 1.3393 PRESSURE: 109280 -149.203 -20.3315 7.60607 44.0259 -80.5576 -95.9774 -25.7606 -179.895 -292.119 GPRESSURE: 109280 -115.298 5.4692 5.68391 -32.7943 -17.5554 -163.055 23.1413 -116.718 -280.944 PRESSAVG: 109280 11.9253 -134.197 3.57136 -99.4294 1.35829 67.1181 6.43087 -11.7354 -88.9115 GPRESSAVG: 109280 12.0289 -137.629 5.66226 -103.112 2.21903 67.1571 6.01658 -11.5393 -88.6716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109280 CPU: 286.317, 0.00255928/step Wall: 286.317, 0.00255928/step, 0.000369673 hours remaining, 206.472656 MB of memory in use. ENERGY: 109280 541.9397 1557.1275 1834.1269 92.6374 -231224.2676 21785.6514 107.7291 0.0000 27266.8433 -178038.2123 236.0512 -205305.0555 -177957.1721 237.0176 -173.9597 -137.9326 539994.4483 -25.2093 -24.8079 PRESSURE: 109320 -37.852 41.6443 -50.5821 122.945 44.4774 10.1539 -136.847 -86.2448 81.4893 GPRESSURE: 109320 -8.94627 93.7615 -58.6155 50.2765 116.486 52.8956 -104.963 -117.249 88.7474 PRESSAVG: 109320 -72.3756 64.5761 69.4405 159.39 48.2276 -14.3982 6.32401 -101.309 36.0934 GPRESSAVG: 109320 -69.0617 68.3823 62.2232 156.989 48.1511 -16.4354 9.64153 -101.325 33.3 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109320 CPU: 286.42, 0.00257574/step Wall: 286.42, 0.00257574/step, 0.000343431 hours remaining, 206.472656 MB of memory in use. ENERGY: 109320 539.2502 1589.2701 1859.6656 95.6679 -231762.9470 22103.8993 108.0379 0.0000 27469.2109 -177997.9450 237.8031 -205467.1560 -177921.9538 236.7770 29.3716 65.4291 539305.2184 3.9818 4.1298 PRESSURE: 109360 320.111 60.335 2.86474 86.0644 -65.7254 -16.0598 -30.5763 -102.484 -208.054 GPRESSURE: 109360 350.186 71.7702 60.2796 102.984 -20.6021 -19.8668 -44.4613 -47.4816 -173.282 PRESSAVG: 109360 177.896 13.2477 -32.7672 62.6033 -51.9406 -25.4396 -103.535 -124.894 -22.3119 GPRESSAVG: 109360 172.374 5.19659 -28.0214 69.4318 -46.0435 -23.658 -113.134 -119.747 -22.7412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109360 CPU: 286.522, 0.00255998/step Wall: 286.522, 0.00255998/step, 0.000312887 hours remaining, 206.472656 MB of memory in use. ENERGY: 109360 504.9770 1574.1170 1831.4552 93.3213 -231380.6285 22013.9852 100.5681 0.0000 27413.7567 -177848.4478 237.3230 -205262.2045 -177767.6767 237.4826 15.4440 52.1010 539676.9064 34.5477 34.5297 PRESSURE: 109400 198.921 -76.5786 -60.5982 -29.9403 -218.969 -76.2986 -78.8546 -72.6265 86.4382 GPRESSURE: 109400 194.837 -36.0063 -29.1303 -42.6032 -120.97 -67.9337 -23.3757 -74.5406 88.7467 PRESSAVG: 109400 70.9637 -84.8701 8.26226 -50.2513 -100.181 41.437 -1.6903 9.42077 21.4905 GPRESSAVG: 109400 70.8457 -76.1774 7.8959 -52.1986 -103.341 39.6628 4.03929 7.25519 24.6194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109400 CPU: 286.626, 0.00257688/step Wall: 286.626, 0.00257688/step, 0.00028632 hours remaining, 206.472656 MB of memory in use. ENERGY: 109400 546.7281 1590.5971 1834.9133 81.8953 -231588.2253 22017.0261 108.3927 0.0000 27507.2333 -177901.4394 238.1322 -205408.6727 -177822.9166 237.3448 22.1302 54.2045 538500.1314 -2.5755 -2.6253 PRESSURE: 109440 -202.671 -148.706 -179.584 -90.3944 -264.504 95.9107 -205.211 86.9258 -219.853 GPRESSURE: 109440 -136.667 -80.048 -148.502 -137.94 -211.273 69.5004 -226.04 185.37 -234.981 PRESSAVG: 109440 79.2081 2.37193 -91.7914 53.6545 -128.25 15.3244 -108.203 17.2316 119.726 GPRESSAVG: 109440 85.6941 6.60733 -95.0707 43.6967 -126.929 13.7515 -104.126 15.1802 111.716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109440 CPU: 286.728, 0.00257399/step Wall: 286.728, 0.00257399/step, 0.000257399 hours remaining, 206.472656 MB of memory in use. ENERGY: 109440 545.7519 1557.8363 1837.2981 89.2776 -230907.3218 21502.8901 107.0629 0.0000 27406.6729 -177860.5321 237.2617 -205267.2050 -177786.2461 237.8697 -229.0096 -194.3071 539808.7864 23.5613 23.4938 PRESSURE: 109480 -8.34454 6.82236 -200.365 111.069 -25.6877 120.361 -210.534 54.3968 6.12016 GPRESSURE: 109480 56.1487 30.828 -245.29 150.426 -2.80313 120.046 -222.431 96.7363 21.6036 PRESSAVG: 109480 -28.8507 -35.102 -135.578 52.8417 65.8851 69.4295 -164.729 30.0652 56.5147 GPRESSAVG: 109480 -33.9695 -36.5301 -138.088 66.046 64.9667 75.1552 -161.381 34.5167 62.5691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109480 CPU: 286.831, 0.00256393/step Wall: 286.831, 0.00256393/step, 0.000227905 hours remaining, 206.472656 MB of memory in use. ENERGY: 109480 523.8585 1594.8470 1849.4464 88.4834 -231645.7323 22059.3991 106.2787 0.0000 27533.6508 -177889.7684 238.3609 -205423.4192 -177810.2161 237.2766 -9.3040 24.9831 539377.3821 31.1830 31.1888 PRESSURE: 109520 -72.2998 28.6102 64.485 115.167 -130.361 9.42161 -16.1666 -46.9946 23.9433 GPRESSURE: 109520 -67.4912 41.8127 123.797 162.045 -59.3642 -34.8973 -51.3184 3.73579 59.945 PRESSAVG: 109520 -58.8629 -41.6454 -21.5657 50.6618 -194.165 105.365 -59.5682 43.4605 138.647 GPRESSAVG: 109520 -58.8615 -41.082 -15.9092 41.3478 -192.149 114.143 -68.0365 30.1346 136.477 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109520 CPU: 286.934, 0.00258467/step Wall: 286.934, 0.00258467/step, 0.00020103 hours remaining, 206.472656 MB of memory in use. ENERGY: 109520 532.9872 1618.2642 1850.0631 85.6775 -231635.2297 22118.1796 104.3551 0.0000 27422.7730 -177902.9300 237.4011 -205325.7029 -177827.4665 237.1470 -59.5726 -22.3035 539870.8751 -38.1267 -38.1780 PRESSURE: 109560 122.831 -34.6622 -151.216 -7.54911 226.995 91.2981 -272.213 45.8941 138.426 GPRESSURE: 109560 180.054 13.2344 -85.0651 -49.0623 245.433 75.0166 -289.978 125.929 167.177 PRESSAVG: 109560 -140.944 25.8345 -89.2991 79.4986 132.598 59.843 -209.272 5.82301 58.2525 GPRESSAVG: 109560 -138.817 19.5557 -83.0153 84.4378 132.969 53.8068 -207.146 18.751 55.3131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109560 CPU: 287.037, 0.00256652/step Wall: 287.037, 0.00256652/step, 0.000171102 hours remaining, 206.472656 MB of memory in use. ENERGY: 109560 532.4499 1644.3542 1853.5074 96.7448 -231932.4002 22248.1340 106.7046 0.0000 27566.0617 -177884.4435 238.6415 -205450.5052 -177811.4823 238.3518 162.7504 197.5543 538728.6503 16.6353 16.4884 PRESSURE: 109600 16.0628 68.1821 -65.6612 81.3784 -239.52 -44.7138 -65.9365 -47.8215 -173.871 GPRESSURE: 109600 55.0122 58.8027 -39.226 89.9576 -182.922 -95.4211 -52.0333 14.2323 -161.161 PRESSAVG: 109600 29.6441 -57.6659 13.1791 -37.0514 -84.1341 72.7415 -50.9747 48.3456 124.468 GPRESSAVG: 109600 25.6527 -44.7641 1.82697 -43.541 -87.5106 76.291 -52.6332 43.7311 130.903 TIMING: 109600 CPU: 287.14, 0.00256718/step Wall: 287.14, 0.00256718/step, 0.000142621 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109600 527.9317 1619.8979 1851.6817 81.9345 -231142.0509 21664.2508 116.2651 0.0000 27441.1157 -177838.9737 237.5598 -205280.0894 -177762.6515 237.8048 -132.4426 -96.3570 539417.7803 23.3258 23.0151 PRESSURE: 109640 -287.24 128.352 1.19826 54.8277 -110.139 23.4261 3.4601 48.1658 -39.6412 GPRESSURE: 109640 -238.516 110.623 -40.665 53.6264 -59.468 -53.8992 -24.8499 18.1246 -39.8209 PRESSAVG: 109640 -141.412 87.276 -44.0477 56.0742 -110.806 -6.59682 -34.3522 15.1006 95.5131 GPRESSAVG: 109640 -138.994 88.9528 -41.301 59.072 -111.394 -4.3447 -33.9903 11.9457 94.3661 TIMING: 109640 CPU: 287.242, 0.00255186/step Wall: 287.242, 0.00255186/step, 0.000113416 hours remaining, 206.472656 MB of memory in use. ENERGY: 109640 510.3255 1631.5306 1836.8929 81.1157 -231030.8227 21754.4275 106.7282 0.0000 27334.1059 -177775.6965 236.6335 -205109.8024 -177701.2847 237.1150 -145.6735 -112.6016 540072.9725 -52.2350 -52.0072 PRESSURE: 109680 -346.77 -129.164 -19.2778 -238.26 -41.2116 -74.1418 -57.3171 -57.8204 -160.371 GPRESSURE: 109680 -306.917 -99.8202 48.4573 -243.966 -14.8377 -24.5527 -83.2763 -82.7313 -125.073 PRESSAVG: 109680 -58.9257 27.6682 22.7665 -70.4617 4.64337 -8.61405 11.0665 6.61469 90.5766 GPRESSAVG: 109680 -54.5322 19.612 22.9973 -71.707 6.41354 -16.2164 7.63484 14.2278 85.1651 TIMING: 109680 CPU: 287.344, 0.00255132/step Wall: 287.344, 0.00255133/step, 8.50442e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 109680 539.6373 1584.1169 1852.5568 90.7678 -231106.3511 21694.3910 113.9056 0.0000 27466.1419 -177764.8336 237.7765 -205230.9756 -177682.2947 237.5902 -182.7840 -148.9425 539463.5365 12.0981 12.3488 PRESSURE: 109720 33.2494 -141.007 -10.9118 -250.259 149.611 -78.4321 -61.7985 -111.795 22.1321 GPRESSURE: 109720 41.2031 -73.0226 -72.0661 -286.649 189.574 -58.7773 -92.7294 -60.4851 75.506 PRESSAVG: 109720 -0.245548 -72.2216 -76.205 -165.859 -28.772 3.04081 -124.856 -3.35495 -32.1898 GPRESSAVG: 109720 -2.55578 -72.8619 -67.6483 -163.595 -29.6123 -0.725438 -123.113 -3.9229 -28.2758 TIMING: 109720 CPU: 287.446, 0.00254517/step Wall: 287.446, 0.00254517/step, 5.65593e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 109720 516.2794 1596.6076 1844.5020 86.6081 -231413.2496 21996.4896 105.0279 0.0000 27558.2731 -177709.4619 238.5741 -205267.7350 -177630.1539 238.1813 68.3310 102.0945 539155.0557 -20.4025 -20.1479 PRESSURE: 109760 -242.161 -62.5496 -145.03 -171.939 -310.81 3.51201 -168.929 -57.9006 -191.582 GPRESSURE: 109760 -174.929 -31.9432 -100.676 -133.588 -295.671 -13.5688 -205.653 -61.5217 -175.369 PRESSAVG: 109760 -66.5728 -32.5568 -130.765 -155.856 -21.3956 -0.591308 -161.292 -54.1974 51.2244 GPRESSAVG: 109760 -68.1139 -31.6324 -134.928 -153.906 -20.0911 7.40066 -156.491 -56.878 51.5124 TIMING: 109760 CPU: 287.548, 0.00256331/step Wall: 287.548, 0.00256331/step, 2.84813e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 109760 552.9866 1563.8229 1851.0036 93.1883 -230940.9655 21696.1219 112.1172 0.0000 27372.3739 -177699.3510 236.9647 -205071.7249 -177619.5946 238.1638 -248.1842 -215.3231 539556.8149 -12.2480 -12.2309 PRESSURE: 109800 -50.6029 -37.0095 -57.2496 -89.3929 71.9869 46.1169 -79.6258 -17.1682 112.304 GPRESSURE: 109800 -31.7974 -31.7529 -8.46515 -43.9175 112.201 -96.8949 -125.414 31.7537 160.816 PRESSAVG: 109800 -1.95469 -8.50215 -78.8476 -95.3454 -12.5742 -39.5723 -98.6174 -103.068 101.551 GPRESSAVG: 109800 -1.11871 -10.1844 -81.0887 -100.137 -9.69465 -40.2547 -110.828 -101.528 96.6889 TIMING: 109800 CPU: 287.651, 0.00255694/step Wall: 287.651, 0.00255694/step, 0 hours remaining, 206.472656 MB of memory in use. ENERGY: 109800 533.0636 1591.7578 1843.4939 86.0280 -231340.0389 22046.1606 101.8372 0.0000 27487.4624 -177650.2353 237.9611 -205137.6977 -177572.0673 238.0954 44.5626 80.4065 538586.9850 29.0073 28.6252 TCL: Setting parameter langevintemp to 242 TCL: Setting parameter langevinpistontemp to 242 TCL: Running for 600 steps PRESSURE: 109800 -46.3315 -37.8515 -57.1802 -90.2352 68.1393 43.9192 -79.5563 -19.3666 112.721 GPRESSURE: 109800 -32.0327 -31.5877 -8.22416 -43.7526 112.567 -97.1075 -125.173 31.5404 160.159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 109800 533.0636 1591.7578 1843.4939 86.0280 -231340.0391 22046.1606 101.8372 0.0000 27486.6310 -177651.0669 237.9539 -205137.6979 -177572.1452 237.9539 44.8429 80.2310 538586.9850 44.8429 80.2310 PRESSURE: 109840 -144.543 17.9954 -13.7856 -33.9394 -29.3643 -47.3838 -61.6067 -74.9893 18.9069 GPRESSURE: 109840 -95.1594 -36.7789 -62.1053 75.1152 -2.251 -70.8886 -68.1592 -8.61636 41.5349 PRESSAVG: 109840 -88.3111 -3.52588 -22.6247 -47.7137 32.6989 -44.3035 -64.8123 -89.6386 86.6072 GPRESSAVG: 109840 -88.0791 -2.8121 -20.8862 -51.0641 27.6283 -51.6572 -58.0712 -90.8374 91.4778 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109840 CPU: 287.758, 0.0025538/step Wall: 287.758, 0.0025538/step, 0.000397258 hours remaining, 206.472656 MB of memory in use. ENERGY: 109840 542.6157 1576.8417 1842.4411 90.3909 -231239.8284 21932.8059 106.1811 0.0000 27541.6475 -177606.9044 238.4302 -205148.5520 -177529.5807 238.6285 -51.6668 -18.6252 539403.7110 10.3317 10.3423 PRESSURE: 109880 260.138 77.8139 -18.7409 78.6548 118.381 -23.083 -57.0602 33.2403 129.845 GPRESSURE: 109880 285.889 -20.6314 -4.45104 120.894 148.664 33.8273 -113.615 95.1347 179.054 PRESSAVG: 109880 95.6606 -13.335 2.05708 -43.4208 -38.967 -74.7599 -50.2937 -62.4929 -62.5836 GPRESSAVG: 109880 92.8525 -17.0786 2.3236 -36.9971 -36.4385 -76.99 -46.4014 -63.3017 -62.6066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109880 CPU: 287.86, 0.00254096/step Wall: 287.86, 0.00254096/step, 0.000367028 hours remaining, 206.472656 MB of memory in use. ENERGY: 109880 547.9466 1594.1188 1850.4787 88.5209 -231386.4136 22129.5424 98.7801 0.0000 27517.2078 -177559.8183 238.2186 -205077.0261 -177483.4083 239.0334 169.4547 204.5356 538609.8039 -1.9634 -2.0642 PRESSURE: 109920 194.074 144.211 102.336 173.21 -90.2398 94.0247 26.014 164.807 -14.7227 GPRESSURE: 109920 195.779 84.7818 117.818 192.232 -35.2869 97.5144 -20.7057 168.894 32.6599 PRESSAVG: 109920 -32.7928 76.8453 72.0772 94.9408 -64.7296 30.5676 21.6297 99.5223 64.9961 GPRESSAVG: 109920 -33.1269 69.7501 68.9599 105.337 -58.1596 40.6331 22.1958 99.1415 58.6716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109920 CPU: 287.963, 0.00256836/step Wall: 287.963, 0.00256836/step, 0.000342448 hours remaining, 206.472656 MB of memory in use. ENERGY: 109920 511.0629 1572.3391 1838.7499 94.8691 -230992.1615 21826.7515 99.5723 0.0000 27520.6112 -177528.2056 238.2480 -205048.8168 -177448.6160 238.3427 29.7039 64.3839 538928.5820 -10.8421 -10.8716 PRESSURE: 109960 -108.18 36.7729 -21.4796 137.158 -217.385 -74.5108 -121.242 -9.52426 193.703 GPRESSURE: 109960 -111.804 -53.7094 -26.4998 169.118 -185.547 -100.652 -88.8604 49.6622 264.817 PRESSAVG: 109960 74.4683 80.3514 -78.2271 142.47 30.6002 4.98293 -173.171 79.2395 -166.126 GPRESSAVG: 109960 73.9685 91.289 -75.2607 128.852 29.6962 2.18878 -178.112 74.4512 -164.385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109960 CPU: 288.065, 0.00255538/step Wall: 288.065, 0.00255539/step, 0.000312325 hours remaining, 206.472656 MB of memory in use. ENERGY: 109960 534.4451 1587.2933 1818.5326 90.2363 -231047.4234 21747.6351 100.0534 0.0000 27683.2838 -177485.9438 239.6563 -205169.2277 -177406.9058 237.9336 -43.9540 -10.8447 539051.2733 -20.3524 -20.2401 PRESSURE: 110000 61.4613 15.3462 -48.2601 226.179 53.9198 47.5328 -106.518 39.0866 118.317 GPRESSURE: 110000 89.0379 46.1434 -65.3118 203.523 94.2084 28.253 -84.1262 46.5161 173.496 PRESSAVG: 110000 -69.7726 -0.41279 7.16773 156.349 -24.1471 48.93 -76.0451 82.234 101.378 GPRESSAVG: 110000 -69.5208 -3.57573 5.68208 157.856 -28.883 37.1871 -77.2455 91.4628 106.226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110000 CPU: 288.169, 0.0025919/step Wall: 288.169, 0.0025919/step, 0.000287989 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 509.3926 1576.7179 1878.8249 86.1813 -230958.4361 21843.0454 102.8274 0.0000 27543.6472 -177417.7994 238.4475 -204961.4466 -177341.7236 237.9573 77.8994 118.9140 539162.3795 2.4861 2.6074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 110040 209.643 -26.3757 27.9534 152.841 -217.215 -17.0538 -3.81992 -74.0882 -70.8365 GPRESSURE: 110040 188.721 2.86028 34.7709 196.043 -168.995 -105.826 30.5298 -23.8284 12.3649 PRESSAVG: 110040 42.0345 -35.4406 -21.8198 165.519 -101.161 17.14 -70.6702 -29.5765 67.9281 GPRESSAVG: 110040 41.6021 -27.8969 -26.8704 173.547 -103.49 22.1897 -64.4302 -30.7554 70.8066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110040 CPU: 288.341, 0.00431146/step Wall: 288.341, 0.00431146/step, 0.000431146 hours remaining, 206.472656 MB of memory in use. ENERGY: 110040 529.6921 1630.3286 1850.6323 86.6234 -231109.6366 21876.3354 106.2026 0.0000 27702.5282 -177327.2940 239.8229 -205029.8222 -177249.0020 238.6674 -26.1363 10.6969 539184.7303 2.9338 2.9730 PRESSURE: 110080 103.652 -68.3896 -62.6762 31.8989 8.66316 66.5362 -95.3329 87.6234 113.762 GPRESSURE: 110080 111.934 -11.3832 -50.3696 -36.7169 59.3293 136.944 -150.612 68.489 172.956 PRESSAVG: 110080 120.698 -58.9701 -0.439271 89.1908 -90.4572 -9.151 -32.5185 -31.1187 -13.4829 GPRESSAVG: 110080 121.156 -66.5195 4.04088 92.6911 -87.7729 -11.2629 -36.4157 -24.2255 -16.7318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110080 CPU: 288.444, 0.00256951/step Wall: 288.444, 0.00256951/step, 0.000228401 hours remaining, 206.472656 MB of memory in use. ENERGY: 110080 538.1001 1626.1720 1843.4280 82.4150 -231094.2636 21926.3968 106.5020 0.0000 27666.0065 -177305.2433 239.5067 -204971.2498 -177224.8673 238.8768 75.3593 114.7397 538626.8050 5.5861 5.5504 PRESSURE: 110120 -121.849 126.136 8.24829 109.085 -160.33 -23.8642 -189.094 60.5234 -21.5281 GPRESSURE: 110120 -133.829 144.299 88.7691 59.0303 -149.702 -68.2128 -221.757 41.7651 81.2627 PRESSAVG: 110120 94.2607 36.1086 36.8539 69.3087 -4.90561 56.7031 -82.0449 110.743 36.1688 GPRESSAVG: 110120 91.3393 38.269 27.2909 55.2645 -4.02158 55.5624 -70.5866 105.834 37.4208 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110120 CPU: 288.546, 0.0025532/step Wall: 288.546, 0.0025532/step, 0.000198583 hours remaining, 206.472656 MB of memory in use. ENERGY: 110120 553.1989 1589.5510 1845.4062 94.1542 -230825.6802 21705.5741 115.7526 0.0000 27660.6101 -177261.4330 239.4600 -204922.0431 -177177.8044 240.1779 -101.2356 -67.4227 539415.2110 41.8413 41.5795 PRESSURE: 110160 -63.0399 -199.803 -76.5761 -262.986 -43.2004 -266.747 -261.997 -201.468 -147.698 GPRESSURE: 110160 -50.8799 -198.243 45.9001 -275.506 -13.8703 -287.947 -308.236 -256.637 -79.0706 PRESSAVG: 110160 -36.776 0.130707 -67.5196 -49.1823 -101.208 -60.4697 -258.58 22.6944 137.362 GPRESSAVG: 110160 -37.1199 5.44308 -62.8654 -46.641 -102.157 -50.2004 -262.516 21.3489 138.968 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110160 CPU: 288.649, 0.00256936/step Wall: 288.649, 0.00256936/step, 0.000171291 hours remaining, 206.472656 MB of memory in use. ENERGY: 110160 529.3319 1590.1915 1839.8481 87.2600 -230878.4415 21847.5195 109.4071 0.0000 27660.8547 -177214.0286 239.4621 -204874.8834 -177131.7573 239.4013 -84.6462 -47.9403 539547.7975 -0.2074 -0.1029 PRESSURE: 110200 -64.9854 11.0826 -50.2481 -26.4982 -81.2097 38.7966 -164.125 -0.368644 18.6208 GPRESSURE: 110200 -58.9901 -96.1684 -39.6876 28.9833 -32.5454 28.5204 -114.202 24.3606 66.1917 PRESSAVG: 110200 29.0421 -160.209 -123.455 -207.646 21.7858 -110.496 -276.567 -97.6767 -46.188 GPRESSAVG: 110200 22.4625 -172.915 -128.856 -201.314 28.9053 -118.075 -271.542 -93.7163 -47.8395 TIMING: 110200 CPU: 288.752, 0.00257338/step Wall: 288.752, 0.00257338/step, 0.000142966 hours remaining, 206.472656 MB of memory in use. ENERGY: 110200 527.0453 1572.9690 1843.9621 85.6602 -230739.3559 21677.2355 104.7759 0.0000 27692.3270 -177235.3810 239.7346 -204927.7080 -177154.0174 239.7635 -42.5247 -8.4479 538912.3874 1.5466 1.1761 PRESSURE: 110240 -5.62701 -117.567 -163.31 -99.4254 49.0422 3.6774 -232.956 -50.8241 150.994 GPRESSURE: 110240 -9.44398 -70.8472 -131.594 -84.1811 140.676 -7.74809 -279.74 -19.3378 177.486 PRESSAVG: 110240 -36.0766 -33.2294 -67.9564 -42.0515 -49.2673 21.9663 -157.281 -33.8923 104.393 GPRESSAVG: 110240 -23.6888 -24.1933 -61.647 -50.0413 -55.3205 29.4731 -163.126 -40.1529 98.9425 TIMING: 110240 CPU: 288.854, 0.00255405/step Wall: 288.854, 0.00255405/step, 0.000113513 hours remaining, 206.472656 MB of memory in use. ENERGY: 110240 543.5050 1620.9948 1848.3980 90.0108 -230951.4140 21993.3410 107.0365 0.0000 27520.6162 -177227.5117 238.2481 -204748.1279 -177152.6076 239.2559 64.8032 102.9061 538759.3559 6.3498 6.6444 PRESSURE: 110280 -114.586 -5.38231 -100.861 55.3676 -233.418 34.0184 -94.9556 18.06 5.74647 GPRESSURE: 110280 -102.5 55.4872 -70.8469 6.98687 -153.727 18.0543 -185.484 15.0749 32.9691 PRESSAVG: 110280 -13.9085 -130.529 -122.963 -87.0772 106.183 60.6904 -153.057 18.7998 56.7332 GPRESSAVG: 110280 -14.757 -135.166 -115.236 -91.2796 102.776 54.53 -168.419 14.7473 61.561 TIMING: 110280 CPU: 288.956, 0.00256433/step Wall: 288.956, 0.00256433/step, 8.54776e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 110280 543.4731 1582.7152 1863.7443 85.9289 -230870.2936 21802.7556 108.1093 0.0000 27673.2719 -177210.2953 239.5696 -204883.5673 -177130.8898 239.1850 -114.0859 -74.4193 539947.5468 49.6691 49.8601 PRESSURE: 110320 -151.371 -7.71893 -15.0698 -34.9691 24.8631 -91.7585 -99.793 -22.3838 -97.7437 GPRESSURE: 110320 -143.045 -18.1087 -5.91796 -5.17475 80.9685 -39.9416 -64.1095 -9.81399 -55.8716 PRESSAVG: 110320 -41.7317 -89.7877 -91.6757 -61.0664 7.11657 -87.5272 -124.699 -54.1463 6.51034 GPRESSAVG: 110320 -44.5704 -86.7448 -97.3141 -52.3485 12.4153 -87.5439 -106.699 -57.2593 4.26306 TIMING: 110320 CPU: 289.059, 0.00256048/step Wall: 289.059, 0.00256048/step, 5.68996e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 110320 565.6860 1625.9347 1835.4126 93.5095 -231006.6595 21805.0789 109.2204 0.0000 27719.6087 -177252.2088 239.9708 -204971.8175 -177170.7793 239.6141 -74.7506 -39.3159 539195.5584 -9.3683 -9.2973 PRESSURE: 110360 -118.642 15.5487 106.471 -58.2422 -132.112 -98.238 18.2703 -13.6513 69.8295 GPRESSURE: 110360 -53.5891 -3.918 -21.8456 -0.350224 -103.194 -83.9755 56.643 44.3408 83.291 PRESSAVG: 110360 155.287 14.0669 126.858 -34.812 36.5525 5.19165 31.3692 83.5664 -77.0065 GPRESSAVG: 110360 158.017 16.1691 120.312 -33.7192 36.0394 18.2406 31.8427 80.6176 -78.4055 TIMING: 110360 CPU: 289.161, 0.00256459/step Wall: 289.161, 0.00256459/step, 2.84955e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 110360 535.0600 1572.5541 1854.4077 93.4784 -230847.2582 21931.3908 100.0889 0.0000 27504.8828 -177255.3954 238.1119 -204760.2781 -177176.8020 239.8429 -60.3081 -24.4974 539156.0533 38.2776 38.5505 PRESSURE: 110400 29.3698 125.297 110.367 44.754 29.6504 88.8843 3.41087 80.9382 -169.81 GPRESSURE: 110400 103.023 118.795 61.9996 -35.0196 54.7241 78.7186 17.2665 18.4722 -162.412 PRESSAVG: 110400 14.6954 59.52 40.6387 -30.3473 8.59968 -25.1607 -52.0452 25.9895 -52.4745 GPRESSAVG: 110400 11.62 55.0412 48.7485 -33.5087 2.05155 -35.4739 -56.484 32.9413 -43.9102 TIMING: 110400 CPU: 289.264, 0.00255609/step Wall: 289.264, 0.00255609/step, 0 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110400 532.2956 1618.0810 1854.8545 87.4954 -230878.5752 21795.0438 103.8499 0.0000 27700.8467 -177186.1083 239.8084 -204886.9551 -177099.8029 239.5014 -36.9301 -1.5552 538944.6541 -9.7265 -10.0795 TCL: Setting parameter langevintemp to 243 TCL: Setting parameter langevinpistontemp to 243 TCL: Running for 600 steps PRESSURE: 110400 28.5314 125.423 111.167 44.8786 31.1399 88.63 4.21012 80.6841 -174.224 GPRESSURE: 110400 103.209 118.602 62.4103 -35.2132 56.3222 78.7719 17.6772 18.5258 -162.268 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: 110400 532.2956 1618.0810 1854.8545 87.4954 -230878.5760 21795.0438 103.8499 0.0000 27700.0121 -177186.9437 239.8011 -204886.9558 -177110.2965 239.8011 -38.1841 -0.9125 538944.6541 -38.1841 -0.9125 PRESSURE: 110440 -184.355 108.627 34.8554 55.5379 -160.383 165.373 -79.6334 84.6766 -125.24 GPRESSURE: 110440 -121.231 71.6161 16.4891 90.0118 -124.994 165.123 -47.4672 48.6328 -112.226 PRESSAVG: 110440 54.0575 -9.60564 84.4016 -74.9534 22.3784 46.9121 -31.0879 -11.5029 -99.0403 GPRESSAVG: 110440 52.7303 -8.349 80.6905 -74.3214 31.588 50.0341 -30.0516 -18.986 -107.554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110440 CPU: 289.371, 0.00254712/step Wall: 289.371, 0.00254712/step, 0.000396219 hours remaining, 206.472656 MB of memory in use. ENERGY: 110440 555.5532 1622.2781 1837.4136 84.8732 -230801.3463 21630.7366 103.4422 0.0000 27878.2767 -177088.7726 241.3444 -204967.0493 -177005.2894 240.0310 -156.6593 -119.4838 539726.4537 -7.5348 -7.7453 PRESSURE: 110480 21.538 163.101 213.013 144.929 64.0499 9.99829 163.23 -113.008 -125.102 GPRESSURE: 110480 18.9706 157.991 236.487 221.978 150.899 -2.91094 150.89 -188.792 -100.587 PRESSAVG: 110480 28.4679 77.7874 38.7461 40.7344 55.3862 138.151 -44.8971 31.3503 -154.876 GPRESSAVG: 110480 27.6581 77.5839 39.1191 37.9775 52.7337 133.071 -47.674 33.1524 -151.769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110480 CPU: 289.475, 0.00258478/step Wall: 289.475, 0.00258478/step, 0.000373356 hours remaining, 206.472656 MB of memory in use. ENERGY: 110480 524.8489 1614.5748 1846.7903 91.5261 -230905.9094 21892.3448 104.5050 0.0000 27807.6166 -177023.7028 240.7327 -204831.3195 -176946.3144 240.2427 -13.1712 23.0943 538871.6618 -23.6739 -23.7923 PRESSURE: 110520 -141.145 -48.5331 -46.6955 -50.4093 150.62 92.5486 -49.0288 -31.245 -241.88 GPRESSURE: 110520 -106.242 41.7712 -85.2488 -23.2005 175.481 224.641 -72.101 29.727 -188.131 PRESSAVG: 110520 24.3606 -33.9976 -25.2872 -37.359 137.221 -21.4159 -54.6462 -138.455 -173.006 GPRESSAVG: 110520 28.718 -33.4295 -20.8544 -30.0872 135.176 -16.9113 -53.9922 -131.585 -176.064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110520 CPU: 289.577, 0.00254973/step Wall: 289.577, 0.00254973/step, 0.000339964 hours remaining, 206.472656 MB of memory in use. ENERGY: 110520 496.8980 1588.3268 1853.0386 91.9022 -230375.7062 21731.2160 103.6372 0.0000 27533.0973 -176977.5901 238.3561 -204510.6875 -176897.1961 239.7831 -77.4685 -39.6306 538992.8535 -3.8079 -4.0566 PRESSURE: 110560 -87.1719 -131.005 -58.2146 -120.73 381.445 176.672 2.17125 8.94215 -230.119 GPRESSURE: 110560 -49.2101 -172.835 -113.676 -97.6485 421.073 215.504 45.364 -7.24431 -195.967 PRESSAVG: 110560 -126.942 31.8184 -70.3996 27.5388 66.0213 144.212 -34.6179 -3.94927 -73.7901 GPRESSAVG: 110560 -127.484 26.7328 -78.2623 27.9935 60.8863 140.032 -33.9209 -2.38679 -67.4145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110560 CPU: 289.679, 0.00255677/step Wall: 289.679, 0.00255677/step, 0.000312494 hours remaining, 206.472656 MB of memory in use. ENERGY: 110560 561.4032 1593.5229 1851.0071 77.9335 -230819.5159 21854.3817 101.8123 0.0000 27932.6329 -176846.8224 241.8149 -204779.4553 -176771.7305 239.8095 21.3846 58.6320 538739.4878 -44.9037 -44.6708 PRESSURE: 110600 -153.469 42.1212 2.81373 -15.8421 50.8467 -127.26 12.0552 -168.494 -288.755 GPRESSURE: 110600 -100.426 84.0213 21.9501 -71.2975 33.4227 -61.4292 26.8045 -119.823 -218.19 PRESSAVG: 110600 54.8804 -35.9903 121.781 -37.6682 111.863 -21.3956 170.121 -142.189 -135.405 GPRESSAVG: 110600 54.8815 -32.0586 123.762 -41.4804 117.201 -18.5303 175.733 -136.682 -139.892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110600 CPU: 289.781, 0.00255516/step Wall: 289.781, 0.00255516/step, 0.000283907 hours remaining, 206.472656 MB of memory in use. ENERGY: 110600 537.5674 1610.2773 1850.0265 91.4947 -230632.6450 21670.4153 96.3692 0.0000 27964.8153 -176811.6791 242.0936 -204776.4944 -176733.9041 241.5271 -130.4590 -95.0644 539258.3899 10.4463 10.7302 PRESSURE: 110640 187.869 18.0317 2.64715 -43.5695 -43.9611 -156.85 18.318 -113.874 177.92 GPRESSURE: 110640 222.559 31.8484 50.3235 -60.6001 29.2614 -138.242 87.8379 -118.09 181.966 PRESSAVG: 110640 121.463 66.2068 -31.1812 -7.65683 -22.2069 20.8264 -19.3778 33.8312 -45.2411 GPRESSAVG: 110640 120.575 68.6989 -23.737 -13.8645 -24.4299 18.2055 -16.8215 23.6098 -41.0183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110640 CPU: 289.883, 0.00255336/step Wall: 289.883, 0.00255336/step, 0.000255336 hours remaining, 206.472656 MB of memory in use. ENERGY: 110640 529.0055 1596.5050 1846.2157 92.5973 -230869.0625 21974.2197 96.9921 0.0000 27874.8529 -176858.6743 241.3147 -204733.5272 -176779.5537 240.8761 107.2761 144.5954 539101.7897 18.0051 18.3756 PRESSURE: 110680 -25.8064 192.461 -58.0227 142.411 2.80604 -237.118 -41.0529 -194.394 11.2298 GPRESSURE: 110680 23.9292 192.4 -45.3412 146.915 45.7301 -296.744 -15.9608 -126.046 27.6504 PRESSAVG: 110680 -30.8279 52.0826 79.1496 0.697059 -36.8657 -128.272 83.946 -79.528 -99.3194 GPRESSAVG: 110680 -27.9874 52.5479 68.6412 -0.303057 -36.828 -118.51 85.2238 -80.1882 -102.628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110680 CPU: 289.986, 0.00255637/step Wall: 289.986, 0.00255637/step, 0.000227233 hours remaining, 206.472656 MB of memory in use. ENERGY: 110680 515.6093 1616.7116 1868.0947 91.7077 -230629.9611 21722.1893 96.7868 0.0000 27816.0474 -176902.8143 240.8057 -204718.8617 -176827.8362 240.4972 -3.9235 32.4366 539935.6040 -55.6710 -55.8145 PRESSURE: 110720 4.28453 -8.25387 -38.5886 -22.7181 -199.386 4.25593 39.0528 81.0221 -9.74673 GPRESSURE: 110720 29.6506 84.3107 73.2321 -37.4874 -149.647 -47.6996 -22.5389 86.7123 22.6564 PRESSAVG: 110720 94.051 111.554 -72.763 74.9456 53.241 -194.295 -13.1736 -142.586 -71.4135 GPRESSAVG: 110720 93.1393 113.959 -63.7383 77.6181 55.5056 -197.365 -18.9675 -138.261 -72.8484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110720 CPU: 290.089, 0.00257771/step Wall: 290.089, 0.00257771/step, 0.000200488 hours remaining, 206.472656 MB of memory in use. ENERGY: 110720 558.1393 1582.5035 1843.9316 90.8951 -230728.4216 21819.6933 101.9165 0.0000 27855.6198 -176875.7225 241.1482 -204731.3423 -176797.3123 240.7250 -68.2827 -32.4468 539544.7280 25.2928 25.2655 PRESSURE: 110760 -248.909 103.342 -22.0703 81.3947 95.946 -129.517 -48.8433 8.70911 -52.3721 GPRESSURE: 110760 -179.204 107.504 -5.4938 39.2961 88.9214 -115.439 -101.77 26.1175 -11.5252 PRESSAVG: 110760 -16.7507 -19.9003 -44.6987 -34.6859 68.7496 -43.8835 -13.2935 63.7128 -14.1711 GPRESSAVG: 110760 -20.8862 -25.7699 -36.538 -39.1658 71.2875 -42.2019 -23.7847 56.8079 -13.7591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110760 CPU: 290.191, 0.00256863/step Wall: 290.191, 0.00256863/step, 0.000171242 hours remaining, 206.472656 MB of memory in use. ENERGY: 110760 526.5749 1630.7743 1847.4448 78.2531 -230393.3507 21678.6824 100.1656 0.0000 27745.3934 -176786.0623 240.1940 -204531.4557 -176705.6080 240.6745 -68.4449 -33.9358 540799.4147 12.6092 12.2141 PRESSURE: 110800 214.237 -111.954 -197.738 -199.018 109.226 -55.1289 -230.406 86.466 -15.7119 GPRESSURE: 110800 275.632 -152.556 -239.731 -170.167 132.643 -101.651 -193.626 124.348 13.851 PRESSAVG: 110800 -31.2893 29.1699 -85.3796 -15.9146 -26.928 -58.1017 -124.542 86.271 -34.468 GPRESSAVG: 110800 -28.7625 37.5243 -96.4896 -8.48436 -28.7128 -61.5193 -116.029 92.1426 -34.103 TIMING: 110800 CPU: 290.294, 0.00255522/step Wall: 290.294, 0.00255522/step, 0.000141957 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110800 537.3182 1652.8579 1856.1748 93.0007 -230660.1943 21930.1599 103.9611 0.0000 27674.8326 -176811.8890 239.5832 -204486.7217 -176736.2976 240.4605 102.5835 140.7088 540415.5227 -30.8951 -30.5261 PRESSURE: 110840 -206.388 -80.1977 -188.61 -148.625 255.693 -26.1614 -142.697 84.9054 -195.569 GPRESSURE: 110840 -190.855 -81.0607 -169.044 -176.807 311.51 12.0324 -117.128 109.407 -160.397 PRESSAVG: 110840 -84.4045 6.98247 -101.839 -79.3908 218.155 -12.0259 -91.1664 119.119 -41.5431 GPRESSAVG: 110840 -84.8166 3.21939 -103.282 -89.9089 217.824 -15.3302 -89.2748 124.766 -41.2024 TIMING: 110840 CPU: 290.396, 0.00255295/step Wall: 290.396, 0.00255295/step, 0.000113464 hours remaining, 206.472656 MB of memory in use. ENERGY: 110840 522.9136 1616.9468 1845.6520 99.6319 -230422.7919 21608.7644 107.0989 0.0000 27846.4634 -176775.3209 241.0690 -204621.7843 -176690.0446 240.2427 -48.7548 -13.2473 540093.8738 30.7357 30.6018 PRESSURE: 110880 257.783 -105.723 -160.191 -146.34 -73.7868 -30.5512 -31.8527 7.58648 -171.747 GPRESSURE: 110880 290.93 -191.461 -173.456 -95.4063 -11.5513 8.28903 3.82651 -61.9246 -150.482 PRESSAVG: 110880 69.7734 -59.0684 -74.8519 -120.553 77.2614 26.6631 19.9924 99.3197 -152.886 GPRESSAVG: 110880 69.8768 -61.1435 -74.4084 -116.254 78.7351 27.087 15.2231 94.7298 -154.8 TIMING: 110880 CPU: 290.499, 0.00257222/step Wall: 290.499, 0.00257222/step, 8.57406e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 110880 530.3640 1612.5387 1837.6121 88.4769 -230301.4744 21682.0427 102.7142 0.0000 27723.3257 -176724.3999 240.0030 -204447.7257 -176641.9908 240.9640 4.0830 42.9656 540384.2769 -1.9503 -2.0627 PRESSURE: 110920 134.599 7.17535 -221.713 63.9125 76.4965 7.90361 -125.169 -26.319 -114.443 GPRESSURE: 110920 168.673 -58.8269 -314.37 32.3793 144.07 -8.03058 -44.3074 -128.151 -104.438 PRESSAVG: 110920 56.6635 -31.2056 -154.445 -16.0298 44.7213 49.4238 -34.7346 49.4677 -88.86 GPRESSAVG: 110920 59.7446 -31.7011 -157.874 -18.7029 44.8901 56.6751 -25.2973 47.8844 -91.3281 TIMING: 110920 CPU: 290.601, 0.00255603/step Wall: 290.601, 0.00255603/step, 5.68006e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 110920 522.8648 1635.2378 1849.7123 83.7264 -230348.7693 21786.1921 102.6557 0.0000 27661.2159 -176707.1643 239.4653 -204368.3802 -176631.4209 240.1714 32.2177 69.4349 540433.2145 4.1749 4.4355 PRESSURE: 110960 -98.5839 -204.613 -274.936 -191.114 136.184 4.32608 -246.453 -75.6718 133.359 GPRESSURE: 110960 -24.2154 -209.59 -317.497 -240.829 115.771 13.9371 -166.836 -70.5958 185.062 PRESSAVG: 110960 39.9622 -110.189 -152.971 -65.5855 -21.6328 -49.3572 -74.8663 -103.422 -8.73847 GPRESSAVG: 110960 36.1906 -115.381 -153.976 -60.0432 -25.2956 -46.7669 -75.8602 -102.585 -2.70523 TIMING: 110960 CPU: 290.703, 0.0025569/step Wall: 290.703, 0.0025569/step, 2.841e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 110960 500.7249 1608.5687 1847.8369 85.8688 -230402.5588 21841.5203 101.0909 0.0000 27767.7584 -176649.1898 240.3876 -204416.9482 -176575.7764 240.5256 56.9863 92.2059 540284.5071 3.1970 2.7299 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES PRESSURE: 111000 35.9042 80.0597 -134.001 68.9778 143.119 198.336 -258.338 90.9893 351.215 GPRESSURE: 111000 60.7096 -13.2153 -98.9199 45.2583 195.164 149.596 -340.206 115.778 379.148 PRESSAVG: 111000 -63.6578 -152.888 -270.947 -156.982 31.6078 119.544 -330.144 18.0643 138.845 GPRESSAVG: 111000 -65.8242 -150.213 -262.861 -158.139 33.9875 104.698 -339.005 28.9421 138.37 TIMING: 111000 CPU: 290.818, 0.00287404/step Wall: 290.818, 0.00287404/step, 0 hours remaining, 206.472656 MB of memory in use. ENERGY: 111000 537.4453 1618.6628 1842.3647 83.2410 -230426.3448 21910.3563 113.8599 0.0000 27652.2775 -176668.1373 239.3879 -204320.4148 -176587.9578 240.4321 176.7462 211.6739 540285.1121 35.5984 35.5113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 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 38.3782 79.8769 -135.659 68.7949 145.166 197.77 -259.997 90.4226 352.857 GPRESSURE: 111000 60.8674 -12.461 -98.9096 46.0126 195.341 149.703 -340.196 115.884 379.53 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 111000 537.4453 1618.6628 1842.3647 83.2410 -230426.3452 21910.3564 113.8599 0.0000 27651.4483 -176668.9669 239.3807 -204320.4152 -176592.7897 239.3807 178.8002 211.9128 540285.1121 178.8002 211.9128 PRESSURE: 111040 -253.658 26.1936 105 -23.5083 -242.936 115.659 -39.3196 81.6676 -196.102 GPRESSURE: 111040 -250.138 -33.5247 130.778 -64.5582 -207.971 60.0679 -80.7935 76.7884 -145.013 PRESSAVG: 111040 106.536 -15.0298 22.3409 -46.7577 12.2493 78.6875 -105.041 1.29796 -11.1507 GPRESSAVG: 111040 103.319 -12.5567 24.4603 -39.9665 19.0427 78.8299 -103.873 -1.11168 -15.0905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111040 CPU: 290.933, 0.00256674/step Wall: 290.933, 0.00256675/step, 0.000399272 hours remaining, 206.472656 MB of memory in use. ENERGY: 111040 537.9933 1656.5164 1844.3256 92.3025 -230057.4270 21476.8891 103.0539 0.0000 27721.1180 -176625.2281 239.9838 -204346.3461 -176545.3498 240.0115 -230.8985 -201.0403 541890.4426 35.8784 35.7570 PRESSURE: 111080 -215.322 1.83408 -50.0236 -105.402 -431 -87.5811 -153.471 -15.8234 -429.526 GPRESSURE: 111080 -177.711 45.5388 -34.2171 -111.069 -397.187 -48.5068 -136.395 -105.718 -408.172 PRESSAVG: 111080 -97.4825 15.7475 21.7567 -68.8014 -60.8225 -2.75087 -112.686 12.7111 -76.1087 GPRESSAVG: 111080 -90.2881 5.99654 23.4097 -72.1836 -71.8401 10.6681 -113.098 2.70376 -73.8674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111080 CPU: 291.035, 0.00255532/step Wall: 291.035, 0.00255532/step, 0.000369102 hours remaining, 206.472656 MB of memory in use. ENERGY: 111080 538.9067 1615.1590 1833.3655 92.1951 -229737.3809 21188.3456 107.4983 0.0000 27763.1331 -176598.7776 240.3476 -204361.9107 -176519.7964 240.2628 -358.6160 -327.6898 542249.6609 -78.1379 -78.6652 PRESSURE: 111120 537.954 75.9476 -79.385 -91.5917 312.745 -26.4894 -160.125 122.665 614.42 GPRESSURE: 111120 632.583 117.778 -107.826 -101.63 344.872 -99.1687 -149.526 226.045 598.229 PRESSAVG: 111120 93.4141 11.2059 6.47745 -135.441 -27.6303 -94.3727 -78.9901 34.7266 83.1066 GPRESSAVG: 111120 88.0538 18.5914 5.85222 -135.396 -28.5916 -102.312 -80.6415 44.1929 88.9377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111120 CPU: 291.138, 0.00257344/step Wall: 291.138, 0.00257344/step, 0.000343125 hours remaining, 206.472656 MB of memory in use. ENERGY: 111120 537.0490 1621.9877 1853.4108 95.7337 -231079.9179 22388.6741 100.5056 0.0000 27864.5743 -176617.9826 241.2258 -204482.5570 -176540.0009 240.4687 488.3728 525.2279 539127.6454 49.6301 49.4667 PRESSURE: 111160 -110.121 49.9535 -125.052 -71.3951 121.884 94.0827 -207.586 208.676 -43.0857 GPRESSURE: 111160 -20.195 71.5878 -15.7578 -32.7205 133.109 30.4298 -225.743 252.59 -49.6694 PRESSAVG: 111160 20.7204 -46.0147 -34.2279 -200.076 38.9344 -92.1509 -107.315 49.3344 -74.8419 GPRESSAVG: 111160 18.9145 -50.5184 -29.8163 -187.401 47.2302 -86.7739 -104.68 35.8511 -80.8725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111160 CPU: 291.241, 0.00255955/step Wall: 291.241, 0.00255955/step, 0.000312834 hours remaining, 206.472656 MB of memory in use. ENERGY: 111160 508.9647 1601.5530 1862.2930 92.4851 -230228.6243 21710.8638 101.0176 0.0000 27759.6071 -176591.8401 240.3171 -204351.4471 -176508.6870 240.9096 -10.4410 21.0816 540200.3890 -5.0624 -4.9093 PRESSURE: 111200 12.5975 -28.985 10.5644 -174.514 -127.524 7.09174 -97.7421 79.7567 -162.105 GPRESSURE: 111200 85.0647 34.4684 2.64247 -198.929 -106.232 -32.5661 -135.997 81.2273 -150.616 PRESSAVG: 111200 -146.783 -63.7679 -74.2842 -198.882 68.8963 23.573 -178.502 103.776 33.1418 GPRESSAVG: 111200 -142.178 -66.8813 -71.6367 -205.814 64.7075 15.5263 -183.918 102.555 33.6309 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111200 CPU: 291.344, 0.00257205/step Wall: 291.344, 0.00257205/step, 0.000285784 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111200 511.9731 1617.3502 1878.0450 85.7543 -230216.0092 21690.5326 102.0089 0.0000 27818.2148 -176512.1304 240.8244 -204330.3451 -176436.6553 240.6256 -92.3440 -57.2610 540817.1304 -14.9150 -14.6132 PRESSURE: 111240 -9.30726 -32.751 74.5469 -157.98 13.2186 -93.271 28.2017 -48.3718 74.0689 GPRESSURE: 111240 9.19173 94.6052 -66.6811 -135.634 61.4797 -79.4163 162.001 2.41394 106.572 PRESSAVG: 111240 -37.2856 -24.2961 -17.7265 -155.088 19.4465 3.33805 -91.3168 63.5625 89.4974 GPRESSAVG: 111240 -40.2192 -10.0147 -26.9596 -165.705 23.4247 8.09023 -72.3222 81.394 86.6325 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111240 CPU: 291.446, 0.00256659/step Wall: 291.446, 0.00256659/step, 0.000256659 hours remaining, 206.472656 MB of memory in use. ENERGY: 111240 561.1543 1563.6263 1830.6830 83.8079 -230273.4922 21861.9219 104.0998 0.0000 27752.0200 -176516.1790 240.2514 -204268.1990 -176437.7932 241.0795 25.9934 59.0811 540378.9289 23.8861 23.2793 PRESSURE: 111280 -40.9517 -183.51 -146.472 -292.06 -178.727 -75.7696 -127.069 -52.5251 -265.583 GPRESSURE: 111280 30.7187 -148.035 -114.704 -277.046 -178.092 -21.6981 -181.883 -116.666 -226.044 PRESSAVG: 111280 -54.8479 -110.91 -43.7021 -232.995 -24.6133 -49.0965 -58.3683 -15.6835 76.1313 GPRESSAVG: 111280 -54.0463 -115.561 -47.7875 -230.487 -27.1955 -53.0299 -68.8824 -29.9889 78.5232 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111280 CPU: 291.549, 0.00256318/step Wall: 291.549, 0.00256318/step, 0.000227838 hours remaining, 206.472656 MB of memory in use. ENERGY: 111280 535.7342 1610.4894 1822.6915 101.6354 -230215.3671 21608.4248 98.5045 0.0000 27978.8077 -176459.0796 242.2147 -204437.8873 -176385.0252 241.4077 -161.7539 -124.4722 541622.9907 -1.1099 -0.9062 PRESSURE: 111320 7.40129 -54.0188 -170.122 -141.215 -20.8766 46.5336 -102.394 31.2551 -76.101 GPRESSURE: 111320 68.2361 -209.118 -138.666 -40.0645 -27.8394 75.0468 -90.8078 37.3483 -25.1509 PRESSAVG: 111320 74.5153 46.5153 -45.2332 -65.5421 80.3785 36.0237 -6.47801 39.3359 -155.725 GPRESSAVG: 111320 71.4133 49.2223 -35.1566 -65.577 79.8149 40.4816 -7.67605 42.7946 -151.262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111320 CPU: 291.652, 0.00257046/step Wall: 291.652, 0.00257046/step, 0.000199924 hours remaining, 206.472656 MB of memory in use. ENERGY: 111320 570.2265 1568.9319 1842.2165 87.0558 -230166.3282 21732.9009 101.9233 0.0000 27896.3142 -176366.7592 241.5005 -204263.0734 -176283.9084 241.1011 -29.8588 5.0819 540807.2585 -0.2770 -0.0114 PRESSURE: 111360 288.285 -92.0409 74.8199 -94.7741 370.475 1.32905 211.969 -27.6301 28.6485 GPRESSURE: 111360 312.063 -158.978 34.2151 -49.3666 359.214 39.9048 222.15 -56.795 110.928 PRESSAVG: 111360 162.898 -50.8196 -52.9559 -89.2762 32.3836 23.0909 46.7072 2.03592 -84.427 GPRESSAVG: 111360 162.944 -53.9295 -66.6303 -82.1445 31.2566 29.0641 58.7367 -2.97981 -83.9254 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111360 CPU: 291.754, 0.00256959/step Wall: 291.754, 0.00256959/step, 0.000171306 hours remaining, 206.472656 MB of memory in use. ENERGY: 111360 566.3480 1619.9604 1832.3688 86.9546 -230376.0210 22021.2725 94.8511 0.0000 27833.2339 -176321.0316 240.9544 -204154.2655 -176248.7637 241.6031 229.1360 260.7347 540582.4441 36.9516 36.7585 PRESSURE: 111400 58.6509 -178.806 -209.225 -116.412 -16.1595 51.1695 -135.076 26.7196 -6.32857 GPRESSURE: 111400 114.917 -124.924 -120.579 -129.447 41.9434 64.5288 -166.732 83.4825 -17.1008 PRESSAVG: 111400 -59.2238 -116.51 -25.727 -76.0726 121.091 64.6824 75.5497 36.3178 -112.38 GPRESSAVG: 111400 -55.3431 -120.462 -7.67896 -80.3376 121.532 59.8716 61.144 41.6962 -117.316 TIMING: 111400 CPU: 291.857, 0.0025697/step Wall: 291.857, 0.0025697/step, 0.000142761 hours remaining, 206.472656 MB of memory in use. ENERGY: 111400 541.4988 1579.3121 1854.9901 91.6858 -230240.3647 21649.5790 96.7335 0.0000 28110.5783 -176315.9871 243.3554 -204426.5653 -176234.7679 241.9358 12.0543 46.5865 540640.4015 -16.8378 -17.0425 PRESSURE: 111440 56.0044 84.1797 53.0426 77.2653 -17.9036 154.196 37.1181 139.898 26.5303 GPRESSURE: 111440 80.5303 -100.447 28.922 187.712 51.0771 121.657 17.444 98.3253 28.7808 PRESSAVG: 111440 71.6068 -5.06132 -51.2666 28.7357 -82.5143 42.4763 -25.2809 23.8124 74.5488 GPRESSAVG: 111440 66.605 -12.2683 -57.5013 33.8006 -82.5521 40.5573 -19.4573 28.0625 79.4263 TIMING: 111440 CPU: 291.96, 0.00256435/step Wall: 291.96, 0.00256435/step, 0.000113971 hours remaining, 206.472656 MB of memory in use. ENERGY: 111440 524.7007 1609.0684 1858.3632 91.8099 -230050.1791 21530.4487 96.1345 0.0000 28065.5230 -176274.1306 242.9654 -204339.6536 -176188.1808 241.6442 21.5437 53.4628 539722.4352 21.2138 21.1597 PRESSURE: 111480 227.909 -9.24848 -127.902 -27.6013 53.2796 -31.3675 -267.747 10.6235 113.632 GPRESSURE: 111480 254.901 -78.0961 -99.947 15.6739 102.761 66.4205 -245.133 -82.3651 133.006 PRESSAVG: 111480 6.66589 -39.0494 -44.0502 -56.6325 52.2065 53.9978 -123.016 76.9157 21.0348 GPRESSAVG: 111480 12.2381 -31.2944 -42.5172 -64.976 48.2372 59.6462 -119.8 62.996 20.2712 TIMING: 111480 CPU: 292.062, 0.00256567/step Wall: 292.062, 0.00256567/step, 8.55223e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 111480 511.7605 1634.3804 1851.6620 91.5149 -229977.1094 21582.5807 98.7498 0.0000 27964.9068 -176241.5543 242.0943 -204206.4611 -176158.6046 242.0595 131.6070 163.5557 539158.5358 26.6357 26.9155 PRESSURE: 111520 -144.067 -135.133 168.319 -142.301 -62.4851 221.744 6.20382 295.956 -219.105 GPRESSURE: 111520 -146.04 -93.5349 204.311 -99.8396 -21.1553 211.955 33.5366 301.601 -152.869 PRESSAVG: 111520 -83.3056 -18.3891 53.6897 -24.6677 -3.61901 34.0926 -103.991 92.9077 100.253 GPRESSAVG: 111520 -82.1415 -13.7413 48.8483 -23.045 -3.67172 36.2535 -104.184 98.3566 99.824 TIMING: 111520 CPU: 292.165, 0.00255913/step Wall: 292.165, 0.00255914/step, 5.68697e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 111520 533.8404 1615.9958 1851.8320 90.6951 -229700.9090 21204.5417 105.2098 0.0000 28067.8611 -176230.9332 242.9856 -204298.7943 -176148.1231 241.8171 -141.8859 -106.6882 539646.9319 4.4428 4.6702 PRESSURE: 111560 104.144 68.5408 43.1123 42.0771 -66.5401 184.961 -120.963 250.461 -26.2077 GPRESSURE: 111560 139.343 57.1383 -45.2236 36.5176 -55.544 217.761 21.3442 217.805 26.3259 PRESSAVG: 111560 -79.1032 108.583 64.2182 79.6333 -26.233 67.296 -108.023 140.113 98.2717 GPRESSAVG: 111560 -79.5116 101.407 58.466 82.2688 -26.6334 66.6466 -101.835 144.472 98.8576 TIMING: 111560 CPU: 292.268, 0.00256961/step Wall: 292.268, 0.0025696/step, 2.85512e-05 hours remaining, 206.472656 MB of memory in use. ENERGY: 111560 551.6632 1618.0407 1837.8330 87.6130 -229894.3875 21517.7385 108.4002 0.0000 27946.8822 -176226.2168 241.9383 -204173.0990 -176145.2123 241.9856 3.7988 36.7083 539303.1470 -2.3548 -2.4291 PRESSURE: 111600 136.461 -201.595 64.3762 -221.009 -50.5466 -11.8759 21.1311 14.5985 80.9911 GPRESSURE: 111600 154.182 -151.218 -0.99907 -205.134 -42.1779 -115.254 119.568 22.579 146.57 PRESSAVG: 111600 203.962 -64.5237 38.465 -78.2483 -122.072 5.62407 -61.5264 56.4351 9.89389 GPRESSAVG: 111600 200.599 -54.6974 46.5732 -84.9069 -121.977 14.2514 -73.665 53.1403 13.6975 TIMING: 111600 CPU: 292.37, 0.00255833/step Wall: 292.37, 0.00255833/step, 0 hours remaining, 206.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111600 554.5189 1579.0856 1856.3165 93.8286 -230035.3206 21625.7858 109.8665 0.0000 28077.1542 -176138.7646 243.0661 -204215.9188 -176057.7456 241.7369 55.6353 86.1912 539662.7476 30.5947 30.7733 TCL: Setting parameter langevintemp to 245 TCL: Setting parameter langevinpistontemp to 245 TCL: Running for 600 steps PRESSURE: 111600 135.461 -202.881 64.786 -222.295 -52.1417 -12.6198 21.5408 13.8552 79.4699 GPRESSURE: 111600 154.053 -151.506 -1.13966 -205.423 -42.3614 -114.772 119.428 23.0612 146.951 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 554.5189 1579.0856 1856.3165 93.8286 -230035.3213 21625.7858 109.8665 0.0000 28076.3230 -176139.5966 243.0589 -204215.9195 -176059.8053 243.0589 54.2629 86.2142 539662.7476 54.2629 86.2142 PRESSURE: 111640 163.255 -221.174 163.31 -210.033 163.139 -141.833 169.697 -193.401 -23.9412 GPRESSURE: 111640 161.735 -183.84 86.7543 -154.845 260.369 -146.129 157.004 -157.955 -16.3776 PRESSAVG: 111640 -81.7222 -105.802 124.22 -100.501 112.042 -14.1094 117.842 -32.5767 -45.1036 GPRESSAVG: 111640 -82.6221 -106.852 121.29 -95.6491 113.995 -30.6532 125.608 -27.237 -45.809 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111640 CPU: 292.478, 0.00256269/step Wall: 292.478, 0.00256269/step, 0.000398641 hours remaining, 206.472656 MB of memory in use. ENERGY: 111640 563.6260 1605.9392 1838.9765 81.2656 -229998.0982 21669.2601 101.2308 0.0000 28030.3645 -176107.4357 242.6610 -204137.8002 -176030.1653 241.9502 100.8177 135.2422 539814.8791 -4.9279 -4.8119 PRESSURE: 111680 51.4956 -144.271 -63.1328 -143.922 161.859 7.81697 -95.8883 -59.0404 -79.7188 GPRESSURE: 111680 64.3053 -62.589 -87.199 -175.668 202.327 -18.1229 -94.8707 8.39793 -30.6615 PRESSAVG: 111680 44.247 -92.9933 74.5619 -89.6709 110.408 10.9319 49.6896 -48.9911 -138.875 GPRESSAVG: 111680 45.1474 -93.8923 70.784 -96.2806 113.453 18.1119 46.1849 -63.7383 -141.996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111680 CPU: 292.58, 0.00256014/step Wall: 292.58, 0.00256014/step, 0.000369797 hours remaining, 206.472656 MB of memory in use. ENERGY: 111680 532.8544 1599.0370 1816.4777 87.1190 -230026.4628 21690.0725 101.8156 0.0000 28124.9865 -176074.1000 243.4802 -204199.0865 -175996.0143 242.2699 44.5451 78.6568 539339.9765 5.2601 5.5349 PRESSURE: 111720 -139.708 -32.8197 64.5347 14.8064 -114.065 145.955 22.4205 72.5948 -236.057 GPRESSURE: 111720 -52.9933 -53.2812 38.5519 76.445 -116.599 77.1798 31.0491 103.05 -220.428 PRESSAVG: 111720 16.1421 -67.9823 -23.8608 -34.5589 75.0173 39.7548 -55.2303 -29.9637 -1.63545 GPRESSAVG: 111720 14.7442 -72.2687 -20.7531 -35.8007 77.2854 37.8967 -55.0109 -17.6596 -0.977887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111720 CPU: 292.683, 0.00256723/step Wall: 292.683, 0.00256724/step, 0.000342298 hours remaining, 206.472656 MB of memory in use. ENERGY: 111720 529.5900 1597.1392 1832.1862 88.1087 -229388.5752 21258.0372 107.0490 0.0000 27969.7238 -176006.7411 242.1360 -203976.4650 -175924.7646 242.1782 -163.2767 -130.0067 540023.0330 29.8413 30.3506 PRESSURE: 111760 -99.6162 -95.247 -14.6623 -15.667 48.2983 -227.071 -29.9686 -215.798 62.5505 GPRESSURE: 111760 -52.2167 -46.6765 2.20407 -6.07589 87.7208 -254.466 -56.9594 -185.337 93.5541 PRESSAVG: 111760 12.4009 -95.1647 28.7087 -31.2532 -3.75523 -50.0027 -1.86478 -89.5599 -42.7925 GPRESSAVG: 111760 12.8582 -95.4432 35.49 -22.8918 -4.28253 -50.4487 -6.28152 -87.5988 -42.7976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111760 CPU: 292.786, 0.00256665/step Wall: 292.786, 0.00256665/step, 0.000313702 hours remaining, 206.472656 MB of memory in use. ENERGY: 111760 522.3257 1611.7393 1853.8833 81.2379 -229526.5420 21395.1626 101.2196 0.0000 27928.0863 -176032.8873 241.7756 -203960.9736 -175953.4447 242.3542 3.7442 43.0194 539594.2287 -11.3823 -11.4073 PRESSURE: 111800 -150.981 -46.2862 -29.3218 106.558 -41.5451 27.9153 -65.1012 123.551 84.6834 GPRESSURE: 111800 -67.61 -149.65 -138.118 161.372 -47.6652 -125.379 -10.9032 129.764 116.007 PRESSAVG: 111800 -3.10258 -82.2338 77.354 22.5564 40.2084 -46.1284 56.2057 18.0981 110.354 GPRESSAVG: 111800 -3.54225 -81.8929 77.7529 18.0653 36.6106 -46.9474 56.9129 5.16558 113.211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111800 CPU: 292.888, 0.00256046/step Wall: 292.888, 0.00256046/step, 0.000284495 hours remaining, 206.472656 MB of memory in use. ENERGY: 111800 554.6661 1615.4851 1856.0098 90.1704 -229546.7866 21350.8312 107.3208 0.0000 27893.4544 -176078.8487 241.4758 -203972.3031 -175999.9680 241.9463 -35.9476 0.2438 539644.6768 49.1532 48.7596 PRESSURE: 111840 142.584 -87.7925 84.8234 47.6889 -232.659 125.803 86.8734 209.582 73.9339 GPRESSURE: 111840 152.865 -1.49215 137.083 -5.24197 -208.962 143.224 64.485 129.783 139.203 PRESSAVG: 111840 -65.691 16.0158 -20.767 159.388 -150.927 5.46515 -46.795 96.7094 57.9381 GPRESSAVG: 111840 -68.1362 22.3811 -18.7436 162.08 -147.833 -1.13011 -58.1777 109.881 56.3609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111840 CPU: 292.99, 0.00255534/step Wall: 292.99, 0.00255534/step, 0.000255534 hours remaining, 206.472656 MB of memory in use. ENERGY: 111840 527.0692 1623.4271 1836.4030 86.8341 -229487.6985 21425.2449 100.2032 0.0000 27815.2360 -176073.2811 240.7986 -203888.5170 -175988.8409 241.1556 -5.3804 27.7022 540017.9765 -52.8934 -53.2028 PRESSURE: 111880 306.131 -141.496 10.6226 -122.936 -26.6067 -1.4743 53.3666 38.5062 6.52175 GPRESSURE: 111880 353.883 -100.08 -27.4351 -123.388 47.4937 -76.6976 72.1375 45.4862 -8.79899 PRESSAVG: 111880 251.765 -106.077 -4.5835 -22.6224 -77.5904 28.7329 18.3881 93.7826 -74.1036 GPRESSAVG: 111880 258.606 -111.947 -21.2022 -18.7681 -83.1455 34.4901 28.33 95.4464 -75.7789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111880 CPU: 293.093, 0.00255659/step Wall: 293.093, 0.00255659/step, 0.000227253 hours remaining, 206.472656 MB of memory in use. ENERGY: 111880 486.9061 1617.8197 1857.4779 89.8181 -229801.1571 21508.5155 99.0179 0.0000 28056.5789 -176085.0230 242.8880 -204141.6019 -176000.8816 241.8516 95.3485 130.8593 539064.2043 33.3568 33.2273 PRESSURE: 111920 32.3799 -138.128 185.446 -219.013 -84.366 -31.729 225.381 -21.068 128.703 GPRESSURE: 111920 86.3971 -91.0133 153.274 -205.632 4.03232 -46.1837 239.381 -16.0013 95.1056 PRESSAVG: 111920 154.202 -59.6583 18.3476 -92.8085 -68.7456 -109.825 61.9508 -72.7713 37.855 GPRESSAVG: 111920 153.28 -57.0696 19.5541 -89.8338 -63.6568 -102.176 67.5118 -79.9771 32.737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111920 CPU: 293.195, 0.00256239/step Wall: 293.195, 0.00256239/step, 0.000199297 hours remaining, 206.472656 MB of memory in use. ENERGY: 111920 541.9202 1644.5532 1844.7836 93.8791 -229644.1612 21537.7017 99.5158 0.0000 27883.3357 -175998.4718 241.3882 -203881.8075 -175914.8102 242.4695 25.5723 61.8450 539328.0681 41.1039 40.7868 PRESSURE: 111960 -173.021 -85.7954 22.8069 -188.182 -266.119 -69.2264 60.7735 -84.4078 -209.84 GPRESSURE: 111960 -132.533 -55.0576 -32.8991 -141.962 -276.829 -62.0869 103.05 -151.955 -133.342 PRESSAVG: 111960 -77.8857 -121.707 49.851 -220.935 7.96845 -112.629 106.682 -118.333 48.5605 GPRESSAVG: 111960 -79.9037 -125.237 62.705 -219.171 6.47373 -126.976 101.287 -108.738 51.028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111960 CPU: 293.297, 0.00255321/step Wall: 293.297, 0.00255321/step, 0.000170214 hours remaining, 206.472656 MB of memory in use. ENERGY: 111960 552.1884 1549.0435 1872.0587 93.3897 -229128.4561 21097.8893 95.0804 0.0000 27880.6143 -175988.1918 241.3646 -203868.8061 -175909.3538 241.5793 -216.3267 -180.9013 539875.5336 -7.1189 -7.4673 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES PRESSURE: 112000 333.868 3.51576 -30.1601 -95.4769 116.025 -158.596 -63.0357 -233.481 88.2826 GPRESSURE: 112000 317.929 -12.8889 20.5249 -114.076 187.354 -127.816 -97.066 -258.651 122.082 PRESSAVG: 112000 16.5801 -6.7704 30.9071 -107.414 -94.2345 -72.055 22.6559 -116.611 13.6173 GPRESSAVG: 112000 19.1716 -11.3259 22.4968 -110.003 -94.6178 -66.0168 28.0228 -120.09 10.839 TIMING: 112000 CPU: 293.427, 0.00324511/step Wall: 293.427, 0.00324511/step, 0.000180284 hours remaining, 206.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 526.1262 1608.7193 1842.5990 80.7103 -229920.5613 21821.5784 99.6231 0.0000 27977.5657 -175963.6395 242.2039 -203941.2052 -175883.2941 241.7534 179.3921 209.1216 538179.0560 -21.3457 -21.5357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112040 394.791 89.4612 51.0949 77.8606 92.1956 -47.5457 29.9144 -173.151 -140.868 GPRESSURE: 112040 393.316 146.13 -13.6884 38.4156 117.184 -82.2755 90.8089 -101.086 -71.2415 PRESSAVG: 112040 220.526 28.2875 86.1771 -27.9375 -60.0946 -89.9025 53.5537 -201.655 -46.3916 GPRESSAVG: 112040 214.445 36.8691 95.3933 -32.6802 -57.7066 -88.9652 38.7524 -205.389 -42.1297 TIMING: 112040 CPU: 293.537, 0.00273663/step Wall: 293.537, 0.00273663/step, 0.000121628 hours remaining, 206.597656 MB of memory in use. ENERGY: 112040 537.6796 1603.3590 1828.5558 91.1221 -229909.1526 21671.2471 100.7605 0.0000 28096.8515 -175979.5770 243.2366 -204076.4285 -175900.5146 242.3237 115.3729 146.4195 537685.9293 38.0131 38.2031 PRESSURE: 112080 73.0197 -14.9346 167.071 18.0189 33.8863 -33.2715 176.767 -143.964 41.4035 GPRESSURE: 112080 79.0539 -15.7747 171.534 -50.5183 64.5223 -87.2518 205.566 -121.484 112.278 PRESSAVG: 112080 65.945 22.402 13.1897 37.2163 38.8896 0.812564 -1.95974 -123.034 -54.1285 GPRESSAVG: 112080 65.9631 13.9033 7.98125 38.6853 34.5993 -0.827936 6.91048 -127.533 -49.1115 TIMING: 112080 CPU: 293.64, 0.00257978/step Wall: 293.64, 0.00257978/step, 8.59926e-05 hours remaining, 206.597656 MB of memory in use. ENERGY: 112080 538.6942 1643.8836 1847.8791 93.8755 -229971.5177 21713.0062 99.5606 0.0000 27991.7563 -176042.8624 242.3268 -204034.6186 -175965.5688 243.1160 49.4365 85.2847 538290.0832 16.9021 17.1503 LDB: ============= START OF LOAD BALANCING ============== 297.286 LDB: ============== END OF LOAD BALANCING =============== 297.286 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.287 PRESSURE: 112120 -233.064 46.1904 56.1441 90.4224 -166.332 73.5585 82.2713 -6.94631 -329.324 GPRESSURE: 112120 -216.218 134.407 11.5344 85.0424 -124.258 124.721 118.038 -67.8437 -281.041 PRESSAVG: 112120 -24.9679 90.3815 74.9128 136.806 33.9318 -40.2124 105.903 -139.874 9.57081 GPRESSAVG: 112120 -23.3002 106.773 76.1942 130.121 35.1665 -38.827 110.064 -139.392 6.77476 TIMING: 112120 CPU: 293.745, 0.00262045/step Wall: 293.745, 0.00262045/step, 5.82322e-05 hours remaining, 205.464844 MB of memory in use. ENERGY: 112120 538.0382 1645.2598 1826.0101 85.7656 -229575.4178 21328.9275 99.1309 0.0000 28047.8858 -176004.3998 242.8127 -204052.2857 -175924.4932 243.3366 -242.9063 -207.1724 539309.8275 6.1783 6.2137 PRESSURE: 112160 -74.4057 113.384 -62.9527 81.5524 43.6586 -179.936 -114.952 -191.288 -55.8164 GPRESSURE: 112160 -41.6378 183.225 -27.8845 25.3757 43.0439 -127.327 -244 -222.099 15.6869 PRESSAVG: 112160 47.0489 25.231 -37.275 24.1599 -60.971 -83.0603 -44.8638 -129.993 -38.5776 GPRESSAVG: 112160 49.9861 7.7853 -39.1932 26.5169 -63.163 -77.9643 -46.6871 -125.057 -39.419 TIMING: 112160 CPU: 293.847, 0.00257166/step Wall: 293.847, 0.00257166/step, 2.8574e-05 hours remaining, 205.535156 MB of memory in use. ENERGY: 112160 554.6661 1632.6530 1839.7941 104.6821 -229900.6601 21696.9039 103.9106 0.0000 27992.6248 -175975.4254 242.3343 -203968.0502 -175895.4938 243.1333 -28.8545 5.6977 538773.4960 -17.4999 -17.5319 PRESSURE: 112200 -205.688 -166.773 124.239 -194.537 -86.8141 103.63 52.0555 141.166 114.052 GPRESSURE: 112200 -172.332 -142.118 170.519 -250.74 -37.9916 76.5604 8.2684 42.6754 128.796 PRESSAVG: 112200 -33.4094 -112.491 46.4583 -143.749 -45.5855 130.438 -10.8226 153.089 166.36 GPRESSAVG: 112200 -33.7081 -97.9073 41.7495 -149.251 -39.8443 121.154 -8.88722 148.572 160.283 TIMING: 112200 CPU: 293.95, 0.00256102/step Wall: 293.95, 0.00256102/step, 0 hours remaining, 205.535156 MB of memory in use. ENERGY: 112200 528.1511 1588.4514 1873.5917 91.8810 -229358.0340 21415.9705 111.6043 0.0000 27808.6224 -175939.7617 240.7414 -203748.3840 -175857.2133 242.6278 -59.4833 -27.1758 540319.1679 29.1218 28.9103 TCL: Setting parameter langevintemp to 246 TCL: Setting parameter langevinpistontemp to 246 TCL: Running for 600 steps PRESSURE: 112200 -203.918 -166.609 125.05 -194.373 -86.648 100.793 52.8665 138.329 111.25 GPRESSURE: 112200 -172.553 -142.088 170.535 -250.71 -37.7271 77.1301 8.28383 43.2453 128.898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 112200 528.1511 1588.4514 1873.5917 91.8810 -229358.0344 21415.9705 111.6043 0.0000 27807.7875 -175940.5969 240.7342 -203748.3844 -175860.7760 240.7342 -59.7719 -27.1273 540319.1679 -59.7719 -27.1273 LDB: ============= START OF LOAD BALANCING ============== 297.549 LDB: Largest compute 5788 load 0.018590 is 15.3% of average load 0.121466 LDB: Average compute 0.001372 is 1.1% of average load 0.121466 LDB: TIME 297.552 LOAD: AVG 0.121466 MAX 0.172459 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 205.535 MB LDB: TIME 297.552 LOAD: AVG 0.121466 MAX 0.172459 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.535 MB LDB: TIME 297.553 LOAD: AVG 0.121466 MAX 0.172459 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 297.554 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.559 PRESSURE: 112240 -246.188 -67.7798 43.1159 -92.8058 -81.9688 109.835 -15.7986 136.033 -195.74 GPRESSURE: 112240 -243.116 -141.717 22.2179 -78.6491 -4.7709 136.963 -39.9074 127.156 -172.768 PRESSAVG: 112240 -143.708 -75.1888 66.9754 -106.65 34.2912 -15.0238 -1.98881 11.8914 61.2389 GPRESSAVG: 112240 -143.11 -87.6823 64.5686 -99.6109 32.9071 -5.06424 -0.203151 8.43943 63.3903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112240 CPU: 294.07, 0.00285538/step Wall: 294.07, 0.00285538/step, 0.000444171 hours remaining, 205.007812 MB of memory in use. ENERGY: 112240 555.0535 1627.5155 1846.3014 88.7896 -229356.3827 21319.1274 103.8538 0.0000 27859.5685 -175956.1729 241.1824 -203815.7414 -175881.5712 242.4958 -174.6322 -140.2181 540725.9150 -16.0594 -15.6043 PRESSURE: 112280 -83.9749 -109.884 30.6877 -223.869 81.5585 163.423 -30.3741 188.866 209.216 GPRESSURE: 112280 -79.7885 -52.538 82.251 -220.001 112.986 169.299 -22.2929 183.355 279.351 PRESSAVG: 112280 -68.3023 -169.12 111.029 -230.85 -72.9237 84.7011 61.7411 117.077 28.5124 GPRESSAVG: 112280 -71.302 -165.992 109.279 -222.743 -65.3423 77.6161 54.8423 127.396 23.6043 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112280 CPU: 294.173, 0.00257245/step Wall: 294.173, 0.00257245/step, 0.000371576 hours remaining, 205.210938 MB of memory in use. ENERGY: 112280 535.1270 1591.5081 1839.7572 78.8056 -229694.5815 21590.2974 110.6615 0.0000 27988.2973 -175960.1274 242.2968 -203948.4247 -175883.5311 242.3404 68.9331 104.1831 539967.4033 -37.5712 -37.6800 PRESSURE: 112320 -186.921 -25.874 84.4882 -136.89 52.874 89.9965 -32.7139 116.446 -1.02167 GPRESSURE: 112320 -116.286 -19.4842 77.8189 -139.839 59.3431 96.0275 -63.2273 161.742 19.5029 PRESSAVG: 112320 -29.7005 2.42391 -5.14162 -108.437 50.5004 100.181 -97.2782 134.51 68.312 GPRESSAVG: 112320 -27.8813 10.5467 -8.25545 -122.012 45.2175 98.1593 -94.8119 128.502 72.4381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112320 CPU: 294.276, 0.00257606/step Wall: 294.276, 0.00257606/step, 0.000343474 hours remaining, 205.210938 MB of memory in use. ENERGY: 112320 546.9282 1588.1759 1837.6477 83.6763 -229482.8914 21470.9583 110.0093 0.0000 27935.7262 -175909.7695 241.8417 -203845.4956 -175821.6976 242.5002 -45.0228 -12.4798 540383.3420 29.7040 29.9248 PRESSURE: 112360 -202.794 -44.161 19.3614 -165.171 -56.5585 -80.3342 -56.8627 -79.2638 -146.716 GPRESSURE: 112360 -131.917 -34.5843 -7.45892 -64.3274 -55.0916 -114.427 -91.2783 -41.7698 -111.512 PRESSAVG: 112360 -70.8087 -30.4484 -21.5039 -156.612 117.307 65.2558 -154.732 74.8961 -105.799 GPRESSAVG: 112360 -73.3237 -34.5642 -14.6181 -158.134 116.051 67.7057 -153.728 81.2435 -102.648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112360 CPU: 294.379, 0.00257374/step Wall: 294.379, 0.00257374/step, 0.000314568 hours remaining, 205.210938 MB of memory in use. ENERGY: 112360 529.9613 1678.0520 1826.5815 104.1994 -229538.7216 21452.3083 106.5909 0.0000 27928.9353 -175912.0929 241.7829 -203841.0282 -175838.1178 242.6423 -135.3560 -99.5068 540783.4112 -19.7669 -19.9737 PRESSURE: 112400 -28.3212 11.6494 -17.01 -75.694 -120.028 -3.81853 24.2827 13.32 -300.029 GPRESSURE: 112400 1.18363 -53.7372 -38.8577 -42.5422 -50.187 -58.7312 2.27958 32.3832 -300.769 PRESSAVG: 112400 -83.8137 55.4006 45.0243 -55.2627 38.3882 20.0267 31.679 22.5594 49.8865 GPRESSAVG: 112400 -81.9937 49.383 51.2744 -34.5669 42.5363 22.0457 30.4588 21.0666 43.9751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112400 CPU: 294.482, 0.00256958/step Wall: 294.482, 0.00256958/step, 0.000285509 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112400 525.4050 1627.8594 1823.5786 83.5631 -229496.5151 21294.7967 101.6621 0.0000 28116.4657 -175923.1844 243.4064 -204039.6502 -175840.9628 242.9232 -149.4597 -116.5909 540258.9197 1.4870 1.5059 PRESSURE: 112440 132.352 -20.0749 -230.401 8.51155 167.354 -76.4878 -171.565 -78.9037 -35.866 GPRESSURE: 112440 146.077 26.1773 -264.616 -23.9878 219.34 -147.301 -218.475 -32.6509 8.29145 PRESSAVG: 112440 140.715 -28.2171 -111.646 -63.4847 27.6972 0.958432 -47.7774 16.8047 -160.054 GPRESSAVG: 112440 135.752 -24.2049 -120.112 -69.0847 28.1287 0.964154 -48.1422 5.6237 -155.035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112440 CPU: 294.584, 0.0025646/step Wall: 294.584, 0.0025646/step, 0.00025646 hours remaining, 205.210938 MB of memory in use. ENERGY: 112440 531.3612 1646.9076 1835.4602 88.2604 -230057.8612 21788.0764 96.7867 0.0000 28127.7727 -175943.2360 243.5043 -204071.0088 -175859.0743 243.8034 87.9466 124.5696 539295.5508 2.7861 2.9488 PRESSURE: 112480 -50.2099 -69.0526 -184.099 59.8778 102.846 36.0541 -118.015 8.51018 -44.9536 GPRESSURE: 112480 29.9925 -58.3662 -175.129 8.29573 106.136 6.62609 -68.9921 -4.32029 -22.0808 PRESSAVG: 112480 47.8168 20.5963 -53.1499 109.604 82.3003 -80.0699 -0.169957 -85.571 -36.9385 GPRESSAVG: 112480 55.2273 22.1889 -47.8471 106.176 79.1524 -71.7347 -1.12843 -84.104 -40.634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112480 CPU: 294.687, 0.00256726/step Wall: 294.687, 0.00256726/step, 0.0002282 hours remaining, 205.210938 MB of memory in use. ENERGY: 112480 528.3556 1608.0649 1833.7164 85.3679 -229703.5270 21604.7957 108.0984 0.0000 28027.1957 -175907.9325 242.6336 -203935.1282 -175825.6232 243.3912 2.5609 38.0160 540470.9972 31.0595 31.2485 PRESSURE: 112520 -262.019 -13.1359 -77.9073 131.116 -16.1735 -117.494 21.6568 -208.822 -153.958 GPRESSURE: 112520 -246.746 9.97763 -103.064 55.3427 12.5874 -104.403 15.4184 -210.318 -88.6285 PRESSAVG: 112520 -69.43 22.651 -98.9581 169.041 -19.8987 17.3556 1.58167 -52.4255 -17.2435 GPRESSAVG: 112520 -67.5896 14.2283 -98.5086 168.085 -17.2847 9.74245 -5.0025 -52.3146 -21.2538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112520 CPU: 294.79, 0.00257315/step Wall: 294.79, 0.00257315/step, 0.000200134 hours remaining, 205.210938 MB of memory in use. ENERGY: 112520 573.4233 1625.3377 1833.1751 96.2868 -229475.5512 21447.2197 104.8288 0.0000 27932.5432 -175862.7367 241.8142 -203795.2798 -175781.0134 242.7043 -144.0499 -107.5958 541353.6723 -35.5241 -35.3760 PRESSURE: 112560 181.406 -34.4897 6.55261 117.462 28.9143 82.2769 -0.99881 -64.5237 -128.653 GPRESSURE: 112560 282.572 -25.7707 68.6059 132.267 76.3365 62.4997 36.792 -45.0675 -154.982 PRESSAVG: 112560 -44.182 -99.0204 -149.582 42.795 160.037 22.0023 -105.522 -94.0129 -92.6646 GPRESSAVG: 112560 -47.1156 -87.7786 -140.63 39.2852 159.243 18.8757 -99.8663 -81.2657 -88.2021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112560 CPU: 294.892, 0.002562/step Wall: 294.892, 0.002562/step, 0.0001708 hours remaining, 205.210938 MB of memory in use. ENERGY: 112560 527.6898 1631.7969 1826.0689 82.6375 -229486.2869 21467.2424 93.4599 0.0000 28005.0186 -175852.3729 242.4416 -203857.3915 -175776.1817 242.6653 27.2224 67.9756 541351.3834 7.7303 7.9751 PRESSURE: 112600 -82.5896 58.7918 97.9187 101.891 -152.914 120.096 35.0081 -55.095 -162.509 GPRESSURE: 112600 -64.5027 69.3179 71.7653 53.6074 -91.0504 92.1296 18.7065 -59.8023 -138.516 PRESSAVG: 112600 101.227 14.1216 54.6939 125.98 60.7072 54.6734 15.2329 -115.067 -87.8493 GPRESSAVG: 112600 98.7238 6.82662 39.6021 124.955 60.4929 56.5369 20.6001 -122.436 -85.1197 TIMING: 112600 CPU: 294.995, 0.00255685/step Wall: 294.995, 0.00255685/step, 0.000142047 hours remaining, 205.210938 MB of memory in use. ENERGY: 112600 541.9694 1603.2227 1848.9673 90.7866 -229615.7263 21484.4257 101.3151 0.0000 28175.7808 -175769.2587 243.9199 -203945.0395 -175690.2196 243.6300 -132.6709 -98.0230 541540.3806 24.6950 24.6990 PRESSURE: 112640 -39.2657 3.69392 -33.4489 -46.6005 -216.669 -47.2414 -94.4281 -195.803 -298.217 GPRESSURE: 112640 -55.0712 6.49851 -3.67382 -59.0091 -154.662 -21.7653 -10.011 -229.498 -245.155 PRESSAVG: 112640 -4.35897 -45.4054 -21.0073 -54.7897 -138.067 111.235 -75.8035 -60.5212 37.6218 GPRESSAVG: 112640 -6.17202 -40.1963 -16.9417 -59.0186 -138.99 111.453 -75.5143 -60.1854 40.5638 TIMING: 112640 CPU: 295.097, 0.00256048/step Wall: 295.097, 0.00256047/step, 0.000113799 hours remaining, 205.210938 MB of memory in use. ENERGY: 112640 559.5382 1620.7368 1817.2929 97.2073 -229587.9804 21396.2546 100.1865 0.0000 28224.9912 -175771.7729 244.3459 -203996.7641 -175693.9354 243.2367 -184.7171 -151.6292 541016.2365 -34.9348 -34.8659 PRESSURE: 112680 -157.087 177.175 232.927 159.316 -46.7872 40.7216 181.879 -34.0421 46.9565 GPRESSURE: 112680 -105.46 171.18 153.745 99.9552 -24.2568 7.13471 164.885 -62.2521 80.5868 PRESSAVG: 112680 -69.6427 76.2996 203.792 40.8093 127.308 46.7041 139.501 -60.5666 -42.1218 GPRESSAVG: 112680 -63.8745 71.9085 200.938 41.2258 122.344 44.1782 141.687 -62.7425 -43.2951 TIMING: 112680 CPU: 295.199, 0.00255727/step Wall: 295.199, 0.00255727/step, 8.52423e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 112680 558.6574 1598.6277 1852.4562 79.9858 -229439.5713 21499.1556 107.0151 0.0000 28028.5769 -175715.0967 242.6455 -203743.6735 -175631.3818 242.9508 -52.3058 -16.3765 541364.7283 5.1813 5.0583 PRESSURE: 112720 36.5025 32.0426 223.154 55.0405 288.146 -100.275 184.22 -71.0398 -70.0556 GPRESSURE: 112720 85.3018 75.3581 206.464 96.8611 340.243 -41.676 216.697 -149.303 -74.8044 PRESSAVG: 112720 -121.931 180.578 167.771 178.217 69.772 -41.8956 115.61 -53.0625 178.657 GPRESSAVG: 112720 -124.37 180.553 170.497 181.647 75.7868 -41.776 111.221 -46.0701 174.507 TIMING: 112720 CPU: 295.302, 0.00255626/step Wall: 295.302, 0.00255626/step, 5.68058e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 112720 536.6268 1592.3526 1840.3955 91.5700 -229791.6667 21682.3205 107.3404 0.0000 28174.3194 -175766.7414 243.9072 -203941.0608 -175693.2563 243.5814 84.8642 116.9134 540245.4359 42.1661 41.9746 PRESSURE: 112760 -111.007 4.04779 213.282 119.95 153.629 27.54 207.172 121.098 140.259 GPRESSURE: 112760 -36.8912 -48.0702 214.874 72.8723 158.186 20.2859 123.535 100.701 152.272 PRESSAVG: 112760 -70.1474 9.57563 99.2469 74.1755 88.7619 8.42825 71.0474 66.0264 8.97592 GPRESSAVG: 112760 -70.4966 14.5809 99.8716 76.9753 90.9388 8.96092 61.2776 66.4579 7.58183 TIMING: 112760 CPU: 295.404, 0.0025671/step Wall: 295.404, 0.0025671/step, 2.85233e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 112760 540.2737 1598.6596 1852.9856 93.4680 -229959.2511 21735.4968 105.0156 0.0000 28236.6440 -175796.7077 244.4468 -204033.3517 -175716.1664 243.8823 60.9601 91.1890 540243.8273 9.1968 9.3413 PRESSURE: 112800 -36.6472 -20.3283 96.5646 171.34 71.2348 -63.3866 175.747 22.1656 -276.105 GPRESSURE: 112800 -18.081 -19.6636 171.508 199.855 41.4661 -75.2772 203.385 34.219 -171.748 PRESSAVG: 112800 -154.183 5.22752 71.0171 168.871 140.852 -91.7508 103.356 5.18682 0.770803 GPRESSAVG: 112800 -154.331 -2.99939 73.0981 185.088 133.708 -85.2145 107.958 5.32069 8.84922 TIMING: 112800 CPU: 295.506, 0.00254225/step Wall: 295.506, 0.00254225/step, 0 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112800 538.1712 1615.0233 1844.5501 93.9848 -229540.3648 21399.7065 100.1445 0.0000 28159.5093 -175789.2751 243.7790 -203948.7845 -175707.6871 243.2719 -80.5058 -49.4544 540473.9088 -4.1868 -3.9246 TCL: Setting parameter langevintemp to 247 TCL: Setting parameter langevinpistontemp to 247 TCL: Running for 600 steps PRESSURE: 112800 -33.9214 -18.8337 97.4253 172.834 67.5571 -64.8054 176.608 20.7467 -277.17 GPRESSURE: 112800 -17.2542 -19.8236 171.248 199.694 41.4483 -75.6826 203.125 33.8135 -172.35 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 538.1712 1615.0233 1844.5501 93.9848 -229540.3647 21399.7064 100.1445 0.0000 28158.6608 -175790.1237 243.7717 -203948.7844 -175709.3086 243.7717 -81.1781 -49.3853 540473.9088 -81.1781 -49.3853 PRESSURE: 112840 137.337 -1.61219 -82.4832 215.144 23.5523 34.9026 20.3157 81.6204 -63.3555 GPRESSURE: 112840 191.462 15.4427 -188.72 190.77 -4.72615 -5.63835 36.671 50.6264 9.30477 PRESSAVG: 112840 -18.653 -67.3481 -33.0366 140.922 -75.278 -15.2913 60.0406 50.317 26.3115 GPRESSAVG: 112840 -14.9893 -65.5537 -35.9841 131.804 -72.5645 -26.3549 62.6967 47.7676 21.5477 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112840 CPU: 295.614, 0.00255297/step Wall: 295.614, 0.00255297/step, 0.000397129 hours remaining, 205.210938 MB of memory in use. ENERGY: 112840 498.3331 1574.1257 1849.9400 92.9081 -229545.9254 21503.1363 103.2588 0.0000 28112.6331 -175811.5903 243.3732 -203924.2234 -175728.8794 243.1454 32.5114 65.3470 540523.0867 -22.5399 -22.0020 PRESSURE: 112880 305.986 -223.287 107.245 -46.5378 5.40569 134.496 211.249 139.965 7.64709 GPRESSURE: 112880 267.677 -217.604 97.7132 14.7032 104.288 54.9097 201.314 160.023 54.8469 PRESSAVG: 112880 155.719 -89.7728 31.7019 116.179 124.777 -22.5822 138.495 8.70797 -138.4 GPRESSAVG: 112880 152.821 -86.1764 31.4982 113.371 126.898 -21.2795 144.603 13.5842 -137.26 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112880 CPU: 295.716, 0.00256874/step Wall: 295.716, 0.00256874/step, 0.00037104 hours remaining, 205.210938 MB of memory in use. ENERGY: 112880 563.0488 1612.1497 1844.6812 98.0633 -229988.2321 21891.1854 104.7184 0.0000 28004.9882 -175869.3971 242.4413 -203874.3853 -175796.9337 242.7865 106.3463 142.2707 539043.3538 47.3651 47.4860 PRESSURE: 112920 107.289 33.8703 45.5225 161.745 53.9422 -95.4587 91.7172 -172.36 -136.181 GPRESSURE: 112920 200.998 -52.0085 22.8185 107.819 90.6703 -71.1329 128.673 -237.705 -170.953 PRESSAVG: 112920 53.2023 3.40021 -44.8436 149.319 -13.019 -7.76838 38.806 -55.4516 -30.1319 GPRESSAVG: 112920 51.1143 4.65288 -31.6365 138.051 -12.8817 -1.60092 26.9378 -66.1314 -29.685 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112920 CPU: 295.819, 0.00255786/step Wall: 295.819, 0.00255786/step, 0.000341048 hours remaining, 205.210938 MB of memory in use. ENERGY: 112920 542.7171 1633.3242 1846.5333 87.7952 -229498.0443 21397.6132 100.6665 0.0000 28028.4727 -175860.9221 242.6446 -203889.3948 -175782.6359 242.7502 8.3499 40.2384 539872.1744 3.3504 2.8492 PRESSURE: 112960 -174.386 12.4641 -150.23 54.0482 -57.8464 79.2906 -231.067 -34.4253 -143.322 GPRESSURE: 112960 -122.671 29.5792 -171.097 51.391 -3.79755 56.0787 -89.5686 19.1709 -152.946 PRESSAVG: 112960 76.6471 21.4369 -7.53248 104.749 76.1845 17.0475 -25.9035 -80.57 -68.568 GPRESSAVG: 112960 84.7065 15.06 -20.3576 115.177 71.4218 14.3668 -28.2752 -79.1383 -72.4485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112960 CPU: 295.921, 0.00255814/step Wall: 295.921, 0.00255814/step, 0.000312661 hours remaining, 205.210938 MB of memory in use. ENERGY: 112960 550.0684 1610.9414 1850.9405 91.8344 -229565.6006 21418.0356 99.8287 0.0000 28111.4146 -175832.5370 243.3627 -203943.9516 -175748.9490 242.7420 -125.1848 -93.1383 539415.4750 28.0879 27.8933 PRESSURE: 113000 -252.691 102.701 40.3728 91.8163 40.2088 45.5613 -107.489 -75.6648 -102.659 GPRESSURE: 113000 -240.633 108.841 36.1136 34.4458 74.2731 19.7356 -134.645 -64.0913 -54.2309 PRESSAVG: 113000 -8.18872 74.2278 4.05126 84.1486 39.8123 136.569 -109.495 15.6394 17.5628 GPRESSAVG: 113000 -17.8526 76.831 -7.92801 82.8412 43.9485 129.912 -99.717 18.8297 24.3258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113000 CPU: 296.025, 0.00259407/step Wall: 296.025, 0.00259407/step, 0.00028823 hours remaining, 205.210938 MB of memory in use. ENERGY: 113000 555.6265 1591.8182 1850.2475 92.3838 -229504.8375 21449.8479 111.5076 0.0000 28071.2961 -175782.1100 243.0154 -203853.4061 -175698.1357 242.6774 -105.0470 -73.5303 540022.7609 16.3955 16.8072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113040 -181.331 76.796 37.4437 29.991 139.507 49.8235 -136.915 -22.8553 -228.139 GPRESSURE: 113040 -120.259 81.8094 72.9706 26.1648 142.23 101.12 -209.047 -78.9966 -203.849 PRESSAVG: 113040 -177.861 39.0375 -39.41 3.39857 115.771 -49.045 -207.031 -151.058 37.7849 GPRESSAVG: 113040 -176.054 36.84 -30.3605 3.68895 109.947 -29.8464 -213.56 -165.793 40.5122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113040 CPU: 296.192, 0.00418357/step Wall: 296.192, 0.00418357/step, 0.000418357 hours remaining, 205.210938 MB of memory in use. ENERGY: 113040 550.0945 1622.0359 1855.1588 85.0694 -229735.1197 21637.6130 113.8133 0.0000 28095.3324 -175776.0024 243.2235 -203871.3348 -175698.1479 243.0556 -89.9876 -60.6260 540816.3538 -8.1015 -8.5316 PRESSURE: 113080 29.0414 42.0882 68.4275 7.03142 -57.4554 7.07234 -19.5501 -28.9628 -75.9376 GPRESSURE: 113080 33.5997 6.19169 141.045 41.6274 2.46923 57.5038 -33.5437 -43.3378 -38.9674 PRESSAVG: 113080 -35.7166 -22.4093 109.365 -69.566 -8.76323 85.2969 -20.4439 35.9004 38.3566 GPRESSAVG: 113080 -31.0824 -15.164 114.54 -71.9035 -3.89596 75.4153 -12.6792 48.8614 28.9699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113080 CPU: 296.294, 0.00255418/step Wall: 296.294, 0.00255418/step, 0.000227038 hours remaining, 205.210938 MB of memory in use. ENERGY: 113080 533.7348 1618.7869 1854.0977 85.4432 -229941.9996 21696.8451 108.0238 0.0000 28197.4048 -175847.6634 244.1071 -204045.0682 -175771.1827 243.5412 -34.7839 -0.9662 540749.3888 -2.0411 -2.0028 PRESSURE: 113120 -202.532 -2.1308 12.6182 34.6308 -5.4881 -17.2027 -51.4374 -63.4011 211.021 GPRESSURE: 113120 -188.069 -32.4573 -54.6684 39.0514 30.226 20.3696 -39.2656 -39.2033 255.105 PRESSAVG: 113120 -35.9436 -12.9773 3.55587 -23.3975 120.187 42.0581 -71.6387 0.988466 -24.662 GPRESSAVG: 113120 -40.5567 -9.15506 3.75011 -23.9272 121.729 38.4496 -69.732 8.11118 -21.7197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113120 CPU: 296.397, 0.00256217/step Wall: 296.397, 0.00256217/step, 0.00019928 hours remaining, 205.210938 MB of memory in use. ENERGY: 113120 521.8548 1658.7868 1850.7797 90.1193 -229551.4826 21513.0361 110.4808 0.0000 28012.9351 -175793.4900 242.5101 -203806.4251 -175716.4037 243.6238 1.0001 32.4210 540840.9443 19.8603 19.8174 PRESSURE: 113160 159.105 -267.915 50.2478 -151.778 -20.2227 51.2482 55.3944 24.7705 82.8449 GPRESSURE: 113160 178.772 -273.611 -13.09 -223.956 39.6838 62.8555 133.799 18.9852 112.227 PRESSAVG: 113160 -30.5787 -41.9413 62.6062 42.8903 -19.0931 99.4981 44.406 64.8448 -19.8277 GPRESSAVG: 113160 -30.7673 -59.3549 69.1964 52.3466 -21.7804 98.2614 38.167 57.6119 -17.3553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113160 CPU: 296.499, 0.00256038/step Wall: 296.499, 0.00256038/step, 0.000170692 hours remaining, 205.210938 MB of memory in use. ENERGY: 113160 545.0286 1602.8321 1831.4143 88.5381 -229606.8352 21642.0458 106.8745 0.0000 28012.8674 -175777.2344 242.5095 -203790.1018 -175695.5300 242.8709 73.9090 110.2274 540342.6659 -23.1665 -23.3010 PRESSURE: 113200 226.49 -31.5422 42.0395 50.327 45.6275 186.661 97.453 184.872 263.43 GPRESSURE: 113200 304.472 -38.5208 37.3747 15.6085 67.5159 157.823 68.7647 108.974 283.262 PRESSAVG: 113200 96.251 -147.523 63.9824 -34.0071 -81.3068 31.5698 90.7806 14.6607 53.2251 GPRESSAVG: 113200 99.9481 -134.012 53.3951 -44.6428 -76.234 26.1749 95.6088 21.9382 45.5523 TIMING: 113200 CPU: 296.601, 0.00255097/step Wall: 296.601, 0.00255097/step, 0.000141721 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 113200 529.9360 1588.7360 1843.8160 85.4457 -229620.3031 21701.8563 103.1434 0.0000 28016.0221 -175751.3476 242.5369 -203767.3697 -175663.7313 242.2147 178.5160 218.4168 539376.6988 22.7231 23.0888 PRESSURE: 113240 241.395 27.0824 154.662 33.3404 -257.853 -25.3138 273.852 9.5568 147.474 GPRESSURE: 113240 265.95 90.6932 143.674 37.2111 -207.881 -21.4284 200.657 -42.5543 185.076 PRESSAVG: 113240 76.8396 -69.5774 34.9191 -50.1393 -163.541 18.1002 105.294 40.6153 80.5529 GPRESSAVG: 113240 77.2958 -65.5445 39.9952 -51.574 -169.396 19.7967 104.917 37.0998 85.2255 TIMING: 113240 CPU: 296.703, 0.00255445/step Wall: 296.703, 0.00255445/step, 0.000113531 hours remaining, 205.210938 MB of memory in use. ENERGY: 113240 520.7271 1622.2651 1866.2638 86.6485 -229537.9724 21552.4184 102.3428 0.0000 28112.5147 -175674.7920 243.3722 -203787.3067 -175589.7287 243.7027 43.6720 81.0483 540570.3167 -2.0494 -2.2914 PRESSURE: 113280 -124.947 29.0965 -205.062 100.287 27.0514 221.132 -116.229 197.952 -76.4691 GPRESSURE: 113280 -31.2084 7.73738 -188.643 137.66 6.18628 277.87 -74.0939 138.502 -56.6163 PRESSAVG: 113280 41.839 -3.91452 20.8475 41.9561 -99.0452 135.727 142.417 143.677 -9.16463 GPRESSAVG: 113280 42.2364 -19.4363 23.6987 44.821 -100.082 136.903 139.746 150.784 -8.59614 TIMING: 113280 CPU: 296.806, 0.00257233/step Wall: 296.806, 0.00257233/step, 8.57444e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 113280 511.6389 1605.5756 1842.8394 89.8080 -229288.4494 21406.8174 111.7074 0.0000 28115.3794 -175604.6832 243.3970 -203720.0626 -175521.1329 242.5129 -58.1214 -27.2128 541570.9407 -22.1236 -22.1472 PRESSURE: 113320 -33.6054 -40.6322 22.3829 48.0442 -63.0529 116.862 57.6335 85.5214 -169.031 GPRESSURE: 113320 -57.7046 -56.3826 70.8388 41.8923 42.8614 114.164 30.6122 86.1147 -151.083 PRESSAVG: 113320 -21.3405 91.765 33.0057 166.652 -6.3633 135.058 91.2896 93.3514 121.528 GPRESSAVG: 113320 -30.0786 105.58 29.6592 164.935 -0.258273 143.61 93.232 83.762 123.825 TIMING: 113320 CPU: 296.908, 0.00253552/step Wall: 296.908, 0.00253552/step, 5.63449e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 113320 559.1704 1612.0763 1841.4209 86.5559 -229030.2876 21296.3612 111.6085 0.0000 27861.6310 -175661.4634 241.2003 -203523.0944 -175580.2486 242.3223 -88.5633 -55.3087 541360.3592 31.2748 31.1627 PRESSURE: 113360 -92.8948 -18.7322 73.3106 -13.7854 -164.981 36.4241 -31.7646 46.9986 64.6244 GPRESSURE: 113360 -56.4625 2.79645 37.496 20.5211 -126.086 -16.3062 -54.2859 66.1573 99.69 PRESSAVG: 113360 -61.1952 47.8393 23.5142 101.523 -48.9849 56.6289 -24.9408 42.715 56.841 GPRESSAVG: 113360 -56.0381 37.2005 22.1926 101.581 -52.0283 55.4056 -26.3993 43.4488 54.8845 TIMING: 113360 CPU: 297.01, 0.00254872/step Wall: 297.01, 0.00254872/step, 2.83191e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 113360 533.3271 1621.8231 1854.0804 83.9301 -229167.1840 21420.4837 110.3615 0.0000 27942.1061 -175601.0720 241.8970 -203543.1781 -175520.6517 242.8643 -64.4170 -27.6194 541210.4904 -17.7797 -17.7273 PRESSURE: 113400 205.375 -53.4528 176.315 -146.389 -48.825 -39.6695 16.3591 -62.7848 -245.166 GPRESSURE: 113400 217.811 -97.2962 115.456 -119.109 15.6467 -27.558 76.756 -69.3913 -215.35 PRESSAVG: 113400 44.5407 -32.1447 156.364 -76.2399 125.793 -22.9892 24.3807 -19.0773 -139.998 GPRESSAVG: 113400 48.1898 -30.0453 151.005 -68.146 123.491 -34.0825 22.6156 -11.1087 -140.958 TIMING: 113400 CPU: 297.111, 0.00253752/step Wall: 297.111, 0.00253752/step, 0 hours remaining, 205.210938 MB of memory in use. ENERGY: 113400 541.0685 1601.8377 1837.0137 93.3691 -229456.9116 21462.4396 102.6782 0.0000 28245.8617 -175572.6431 244.5266 -203818.5048 -175490.8861 243.3323 -29.5387 6.0357 541071.4404 10.1118 10.2410 TCL: Setting parameter langevintemp to 248 TCL: Setting parameter langevinpistontemp to 248 TCL: Running for 600 steps PRESSURE: 113400 205.135 -50.6782 174.021 -143.614 -44.6608 -42.7292 14.065 -65.8446 -249.493 GPRESSURE: 113400 217.11 -96.7236 115.391 -118.537 16.0046 -27.9568 76.6917 -69.7902 -215.443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 113400 541.0685 1601.8377 1837.0137 93.3691 -229456.9118 21462.4396 102.6782 0.0000 28245.0160 -175573.4890 244.5193 -203818.5050 -175493.1696 244.5193 -29.6728 5.8905 541071.4404 -29.6728 5.8905 PRESSURE: 113440 -315.19 64.0775 -99.1634 -39.4863 82.6226 102.012 -199.497 39.2978 -204.23 GPRESSURE: 113440 -208.986 82.1357 -161.516 -56.1215 13.6255 149.442 -141.516 -22.7072 -127.591 PRESSAVG: 113440 -38.462 47.0389 -19.5831 -74.3556 -4.11469 121.513 -153.861 76.3194 -58.0818 GPRESSAVG: 113440 -40.5812 49.2316 -20.8309 -82.5928 -4.39781 129.378 -153.871 71.9105 -55.6423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113440 CPU: 297.219, 0.00254555/step Wall: 297.219, 0.00254555/step, 0.000395975 hours remaining, 205.210938 MB of memory in use. ENERGY: 113440 537.9864 1632.0408 1839.4095 82.2759 -229346.2334 21400.7276 102.2403 0.0000 28144.1058 -175607.4470 243.6457 -203751.5529 -175527.9512 242.6282 -145.5990 -107.6506 541008.1971 -33.5528 -33.5404 PRESSURE: 113480 229.746 67.9908 9.19525 11.2806 -64.8824 -17.2375 -5.54943 -73.5445 236.48 GPRESSURE: 113480 249.496 -33.0001 58.6153 -21.5495 14.126 -51.5226 31.8411 -89.1195 238.182 PRESSAVG: 113480 -36.0984 14.6548 9.32959 -75.0957 81.0736 13.298 -58.2343 -54.9602 -44.9081 GPRESSAVG: 113480 -36.3787 19.5451 18.3591 -71.7859 84.3953 5.55509 -62.5415 -51.5896 -48.3186 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113480 CPU: 297.321, 0.0025493/step Wall: 297.321, 0.0025493/step, 0.000368232 hours remaining, 205.210938 MB of memory in use. ENERGY: 113480 510.6244 1611.2557 1838.0644 90.2882 -229696.4708 21744.4641 109.3821 0.0000 28209.0870 -175583.3048 244.2082 -203792.3919 -175500.8248 243.6135 133.7813 167.2681 540121.5473 0.0224 -0.1007 PRESSURE: 113520 -255.89 -79.8956 33.5321 -22.5332 33.3524 36.0088 66.6444 65.0585 68.6396 GPRESSURE: 113520 -164.634 -71.4012 50.4484 25.3207 51.1824 -9.3454 81.7724 40.1113 73.4818 PRESSAVG: 113520 49.6487 -31.9425 25.598 -23.9002 -122.465 -53.7098 43.258 -64.6629 5.22243 GPRESSAVG: 113520 49.6105 -21.196 25.6159 -32.5396 -121.458 -51.3458 46.2672 -63.4309 5.00424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113520 CPU: 297.422, 0.00253829/step Wall: 297.422, 0.00253829/step, 0.000338439 hours remaining, 205.210938 MB of memory in use. ENERGY: 113520 554.0291 1614.5925 1822.2667 86.9757 -229228.4937 21428.0893 104.9360 0.0000 28058.6998 -175558.9047 242.9063 -203617.6045 -175478.3827 243.3930 -51.2992 -13.3231 540660.5792 -22.5313 -22.2812 PRESSURE: 113560 -65.6243 91.4208 -82.9626 182.742 -59.4848 -76.492 -33.7485 -24.4949 105.666 GPRESSURE: 113560 14.7781 109.58 -107.175 127.298 -3.27368 -68.504 -32.4696 -43.3792 77.8887 PRESSAVG: 113560 21.7445 -21.951 90.1906 49.6965 -85.5334 -79.1717 141.904 -26.4627 117.243 GPRESSAVG: 113560 25.0352 -32.2033 88.5195 54.7525 -85.4886 -69.5902 145.951 -37.6422 114.675 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113560 CPU: 297.524, 0.00253764/step Wall: 297.524, 0.00253764/step, 0.000310156 hours remaining, 205.210938 MB of memory in use. ENERGY: 113560 517.9250 1615.7018 1837.2761 96.8676 -229444.7392 21550.1444 102.3165 0.0000 28218.6313 -175505.8765 244.2909 -203724.5078 -175418.6977 243.6087 -6.4810 29.7977 540525.9621 17.8181 18.0740 PRESSURE: 113600 38.7399 21.8877 58.6068 168.4 -244.238 34.4032 63.0101 76.5899 74.5302 GPRESSURE: 113600 88.1168 44.1167 83.3759 145.603 -242.359 2.84873 25.8943 54.9859 125.836 PRESSAVG: 113600 47.2846 -2.47829 -33.4793 107.75 32.8909 -131.044 -15.3478 -81.8156 24.4753 GPRESSAVG: 113600 42.5601 1.51021 -34.1468 110.944 34.4398 -132.217 -14.4121 -71.2421 25.8604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113600 CPU: 297.625, 0.0025428/step Wall: 297.625, 0.0025428/step, 0.000282534 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 113600 517.7416 1586.0225 1854.0709 81.1173 -229337.5990 21602.6409 103.9439 0.0000 28158.4182 -175433.6437 243.7696 -203592.0619 -175351.7572 244.2685 -43.6558 -9.4688 541074.3502 34.8836 34.2867 PRESSURE: 113640 -169.244 -79.3815 15.777 10.1244 133.459 27.7598 -23.596 47.3619 230.875 GPRESSURE: 113640 -86.3208 -58.5273 -81.548 -63.0877 139.828 97.1157 20.7655 15.1639 232.023 PRESSAVG: 113640 22.2081 -8.87923 -48.1088 104.674 -133.266 -10.3316 -67.0067 18.5646 37.4712 GPRESSAVG: 113640 25.2489 -14.2452 -49.3792 103.67 -135.592 -14.7482 -69.5852 19.3186 35.5117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113640 CPU: 297.727, 0.0025442/step Wall: 297.727, 0.0025442/step, 0.00025442 hours remaining, 205.210938 MB of memory in use. ENERGY: 113640 546.1179 1634.2422 1840.1169 90.7069 -229351.5981 21548.5591 103.6934 0.0000 28156.9607 -175431.2009 243.7570 -203588.1616 -175349.7259 244.0486 65.0301 95.1765 540505.1652 -24.5290 -24.9437 PRESSURE: 113680 -70.9421 7.47726 -97.488 46.4562 -140.168 113.638 -96.1513 67.0402 92.3206 GPRESSURE: 113680 -13.355 -72.1938 -34.8043 74.6464 -88.0676 87.7992 -131.452 69.3878 80.1303 PRESSAVG: 113680 -61.9656 70.2389 -23.3028 141.146 22.5858 67.3302 -53.3002 56.9401 60.4525 GPRESSAVG: 113680 -64.9911 55.7993 -22.28 141.217 23.8211 73.5039 -51.5215 43.6115 62.6839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113680 CPU: 297.829, 0.00255164/step Wall: 297.829, 0.00255164/step, 0.000226812 hours remaining, 205.210938 MB of memory in use. ENERGY: 113680 544.9375 1593.5416 1847.4832 88.9435 -229157.8532 21435.1617 102.4319 0.0000 28161.9903 -175383.3634 243.8005 -203545.3537 -175305.3703 244.3164 -39.5964 -7.0974 540887.9466 7.0243 7.1713 PRESSURE: 113720 -276.917 39.7376 255.547 -11.5684 -0.472664 123.974 306.495 52.218 -106.078 GPRESSURE: 113720 -253.933 36.6061 236.115 79.5541 -31.1308 144.419 310.812 27.2088 4.63371 PRESSAVG: 113720 -51.3055 29.6255 27.4235 14.4095 30.1294 53.8374 59.0443 -6.78209 23.671 GPRESSAVG: 113720 -51.9559 36.5168 25.7142 24.667 25.7055 54.316 54.4223 1.79475 27.7999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113720 CPU: 297.931, 0.00254006/step Wall: 297.931, 0.00254006/step, 0.00019756 hours remaining, 205.210938 MB of memory in use. ENERGY: 113720 540.5683 1614.4700 1814.2665 95.7663 -229061.6071 21381.4627 103.7534 0.0000 28128.4950 -175382.8247 243.5105 -203511.3197 -175300.7047 243.2756 -127.8228 -93.4767 541215.7267 0.8316 0.5165 PRESSURE: 113760 -32.3656 2.76489 17.3092 -118.25 221.381 -69.693 2.82588 -53.7283 46.4007 GPRESSURE: 113760 4.66215 53.991 69.7778 -106.978 278.356 -82.2829 -14.6309 -29.9867 64.0345 PRESSAVG: 113760 -41.2413 94.1073 21.0915 7.07252 54.8849 53.8184 42.2973 22.7541 15.0791 GPRESSAVG: 113760 -44.543 98.8823 23.3964 -0.676345 60.9147 49.6703 50.0849 21.4227 12.2605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113760 CPU: 298.032, 0.00254176/step Wall: 298.032, 0.00254176/step, 0.000169451 hours remaining, 205.210938 MB of memory in use. ENERGY: 113760 546.9211 1622.8825 1847.3730 79.4513 -229111.6580 21540.7374 100.0110 0.0000 28027.1565 -175347.1251 242.6332 -203374.2816 -175269.4640 243.6778 78.4719 115.6842 540748.7725 9.5742 9.5441 PRESSURE: 113800 -13.4772 150.784 -125.609 -32.0352 -61.1231 157.384 -217.853 192.55 -179.372 GPRESSURE: 113800 4.39312 188.469 -152.774 29.7306 -21.0375 109.557 -219.53 203.468 -127.422 PRESSAVG: 113800 -61.4831 160.569 -4.40889 -13.5278 68.0467 102.784 -74.7271 131.076 16.5271 GPRESSAVG: 113800 -56.9629 163.515 0.477064 -17.6671 63.4596 102.515 -74.1682 140.76 16.3347 TIMING: 113800 CPU: 298.134, 0.00253203/step Wall: 298.134, 0.00253203/step, 0.000140668 hours remaining, 205.210938 MB of memory in use. ENERGY: 113800 551.4227 1592.6122 1844.4186 89.5111 -229136.5962 21394.3570 98.2658 0.0000 28164.1111 -175401.8978 243.8189 -203566.0090 -175324.2163 243.4238 -84.6575 -48.0222 540861.9256 7.6969 7.6105 PRESSURE: 113840 -46.3709 125.952 162.047 -50.5938 -145.61 91.1221 39.4933 106.285 84.7531 GPRESSURE: 113840 -25.7179 183.303 89.4986 -6.74575 -110.51 105.198 36.6915 70.3339 130.392 PRESSAVG: 113840 -2.826 215.329 113.65 30.9732 -174.222 68.5313 6.20735 100.458 62.9886 GPRESSAVG: 113840 -2.73014 214.234 100.01 29.6637 -169.65 72.4183 8.64423 93.1206 58.6281 TIMING: 113840 CPU: 298.236, 0.00256651/step Wall: 298.236, 0.00256651/step, 0.000114067 hours remaining, 205.210938 MB of memory in use. ENERGY: 113840 513.6797 1610.2860 1839.6425 90.1843 -229033.0690 21383.4910 99.6221 0.0000 28153.3153 -175342.8481 243.7254 -203496.1634 -175265.2411 243.6037 -35.7427 -1.9452 540625.7920 -38.0199 -37.9173 PRESSURE: 113880 -208.882 2.00624 -2.07598 -101.926 -13.343 -129.986 -77.8154 -175.796 -151.626 GPRESSURE: 113880 -193.419 29.7596 -52.976 -60.424 5.52798 -168.322 -71.9815 -92.505 -87.9041 PRESSAVG: 113880 29.9332 95.0011 8.38135 -41.4446 46.1372 68.0093 -86.2585 53.2081 2.45359 GPRESSAVG: 113880 26.0081 86.7417 21.5983 -34.4084 43.8266 63.5331 -106.832 52.01 9.35466 TIMING: 113880 CPU: 298.338, 0.00254514/step Wall: 298.338, 0.00254514/step, 8.48379e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 113880 521.8128 1585.2957 1850.2890 92.2156 -228726.8405 21133.5321 97.9362 0.0000 28159.1945 -175286.5646 243.7763 -203445.7591 -175202.9352 243.9297 -124.6169 -91.9318 539936.4054 26.1746 26.3965 PRESSURE: 113920 -182.898 9.43145 -155.464 21.5998 -147.232 24.675 -152.106 -62.9436 -86.4735 GPRESSURE: 113920 -188.403 -3.73137 -117.283 45.2262 -56.5582 43.8746 -112.708 -78.8707 -78.0502 PRESSAVG: 113920 -113.836 -38.1709 -52.8075 -94.2426 61.848 -37.842 -98.7316 -109.762 6.10706 GPRESSAVG: 113920 -113.419 -39.5972 -43.4693 -85.8009 58.761 -35.3821 -94.2029 -106.342 8.55316 TIMING: 113920 CPU: 298.44, 0.00255484/step Wall: 298.44, 0.00255484/step, 5.67743e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 113920 537.9617 1564.9850 1838.9713 103.2813 -228560.2633 21030.6446 109.2715 0.0000 28102.3517 -175272.7960 243.2842 -203375.1478 -175192.8497 243.5979 -138.8678 -107.6706 540848.8343 -15.2936 -15.3684 PRESSURE: 113960 201.054 25.1878 144.019 184.709 323.37 -31.7044 202.627 -110.637 -233.011 GPRESSURE: 113960 260.495 46.1284 63.5767 169.016 279.16 -50.3885 162.951 -69.4793 -145.684 PRESSAVG: 113960 68.5091 79.3919 -9.19128 175.25 132.565 72.666 26.8796 -10.6905 -132.474 GPRESSAVG: 113960 71.2589 89.0765 -16.4869 159.293 132.724 70.7424 30.801 -12.825 -134.768 TIMING: 113960 CPU: 298.543, 0.00255805/step Wall: 298.543, 0.00255805/step, 2.84227e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 113960 530.7827 1621.4067 1828.8806 93.9540 -228940.0214 21382.4257 107.3197 0.0000 28166.6955 -175208.5566 243.8412 -203375.2521 -175123.6756 243.3396 97.1375 131.3238 540686.8085 22.8666 23.0716 PRESSURE: 114000 13.376 93.1371 -158.124 312.781 79.7045 -78.3867 -197.004 -105.635 91.8572 GPRESSURE: 114000 22.5253 124.028 -142.934 331.672 165.789 -80.0945 -234.748 -129.051 96.8507 PRESSAVG: 114000 19.706 33.9005 -41.7096 243.006 113.01 23.6871 -18.3278 -40.2099 -150.83 GPRESSAVG: 114000 13.3385 22.0647 -47.8686 247.605 119.616 17.0131 -11.0192 -40.7483 -151.861 TIMING: 114000 CPU: 298.646, 0.00258734/step Wall: 298.646, 0.00258734/step, 0 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114000 547.5617 1607.2616 1837.3694 90.4730 -229317.9231 21537.4776 109.6699 0.0000 28456.8867 -175131.2233 246.3535 -203588.1100 -175045.4899 244.7615 61.6459 95.0549 540674.3677 -6.0382 -6.3024 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 6.18498 94.2846 -158.665 313.929 83.4381 -77.7512 -197.545 -104.999 96.5507 GPRESSURE: 114000 22.4461 124.033 -143.545 331.677 166.345 -80.323 -235.359 -129.279 97.8907 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 547.5617 1607.2616 1837.3694 90.4730 -229317.9231 21537.4776 109.6699 0.0000 28456.0295 -175132.0805 246.3460 -203588.1100 -175053.2186 246.3460 62.0579 95.5607 540674.3677 62.0579 95.5607 PRESSURE: 114040 -197.602 -163.74 -29.9181 -1.4099 48.7389 40.8258 -101.646 46.3803 -1.64705 GPRESSURE: 114040 -125.597 -186.606 -141.185 -21.1057 52.7017 32.8541 12.3177 47.855 29.1698 PRESSAVG: 114040 -20.6183 -85.909 13.9563 98.7877 62.5281 -53.703 -56.642 -58.3759 30.9401 GPRESSAVG: 114040 -10.7874 -82.1857 12.859 97.4341 59.938 -47.8193 -47.715 -56.8288 24.8594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114040 CPU: 298.771, 0.0025502/step Wall: 298.771, 0.0025502/step, 0.000396698 hours remaining, 205.210938 MB of memory in use. ENERGY: 114040 542.8844 1563.6525 1866.9902 102.3662 -229162.7405 21372.4818 94.4151 0.0000 28495.5613 -175124.3889 246.6883 -203619.9502 -175046.9632 245.0401 -50.1701 -14.5752 540199.6898 24.2833 24.6700 PRESSURE: 114080 -17.4123 -150.63 -13.7832 -43.3027 -240.324 93.218 -18.3508 72.1306 -85.7648 GPRESSURE: 114080 -13.1611 -124.178 -100.359 -13.7551 -159.375 19.5126 -43.0642 100.662 -49.8568 PRESSAVG: 114080 57.6427 -95.5752 -44.6124 31.0863 -5.96501 57.6797 -80.3222 48.5448 -23.668 GPRESSAVG: 114080 50.6581 -87.8138 -49.2772 26.2451 -6.57962 54.1572 -83.1274 46.2785 -16.3842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114080 CPU: 298.873, 0.00255436/step Wall: 298.873, 0.00255436/step, 0.000368962 hours remaining, 205.210938 MB of memory in use. ENERGY: 114080 566.0748 1623.3461 1834.7709 98.8336 -228707.4951 21205.3664 93.1113 0.0000 28174.4001 -175111.5918 243.9079 -203285.9919 -175033.9931 245.1446 -114.5005 -74.1311 540626.7112 9.3366 9.2314 PRESSURE: 114120 -148.304 -60.6097 0.563982 -27.0573 38.9002 -15.1262 -0.0696137 -67.0126 -50.3833 GPRESSURE: 114120 -94.9008 8.01432 -71.7715 30.7487 64.4845 66.4818 -2.93121 -48.7244 -20.5266 PRESSAVG: 114120 -90.8017 -22.9026 -49.7351 38.5098 73.0978 70.2567 -52.3114 41.0141 66.3584 GPRESSAVG: 114120 -83.7391 -33.3129 -45.3885 52.4879 64.3748 71.6228 -58.8489 43.5555 68.2082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114120 CPU: 298.975, 0.00255155/step Wall: 298.975, 0.00255155/step, 0.000340206 hours remaining, 205.210938 MB of memory in use. ENERGY: 114120 583.2626 1572.0658 1849.9741 88.6362 -228609.6761 21299.7267 101.2036 0.0000 28046.2362 -175068.5709 242.7984 -203114.8071 -174987.1499 244.3764 -53.2624 -16.9810 541033.0679 16.2182 16.2813 PRESSURE: 114160 -312.032 1.59534 -6.80624 36.108 -139.849 28.3978 10.2916 -53.0621 -195.157 GPRESSURE: 114160 -296.467 -55.3987 -55.1115 87.3824 -118.362 8.06527 50.5995 -39.977 -133.781 PRESSAVG: 114160 -141.242 -5.26178 -0.926995 28.965 117.356 88.8075 6.15996 11.8093 30.2469 GPRESSAVG: 114160 -142.934 0.564867 -4.59944 25.2013 121.591 91.1449 6.33842 10.4945 27.4229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114160 CPU: 299.077, 0.00255911/step Wall: 299.077, 0.00255911/step, 0.00031278 hours remaining, 205.210938 MB of memory in use. ENERGY: 114160 527.2915 1625.3980 1820.3311 86.4597 -228411.4631 20911.1527 100.2893 0.0000 28262.1161 -175078.4247 244.6673 -203340.5408 -174994.0270 243.7704 -215.6792 -182.8699 541072.2830 2.1203 2.0268 PRESSURE: 114200 -187.303 83.484 118.94 83.1752 -94.2483 43.3782 87.7119 13.7955 -164.545 GPRESSURE: 114200 -138.235 80.5183 -3.93345 132.545 -65.6452 142.926 140.031 -15.3095 -130.941 PRESSAVG: 114200 -61.4885 -4.03154 10.1582 12.6417 39.6736 18.5753 -6.66388 -37.0088 -14.6588 GPRESSAVG: 114200 -65.4181 -7.78956 14.8471 14.2137 43.4094 18.4274 -3.60607 -33.0043 -14.7586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114200 CPU: 299.18, 0.00255501/step Wall: 299.18, 0.00255501/step, 0.00028389 hours remaining, 205.210938 MB of memory in use. ENERGY: 114200 537.8356 1605.1063 1843.4477 95.4123 -228707.6601 21103.2216 96.9510 0.0000 28301.5142 -175124.1715 245.0084 -203425.6857 -175040.0678 244.5651 -148.6989 -111.6069 540497.2415 -12.1579 -12.2558 PRESSURE: 114240 -2.12407 3.33793 -57.8391 20.8787 120.565 -144.535 27.8522 -189.778 -223.358 GPRESSURE: 114240 -20.7666 -45.4149 -95.1862 102.447 148.286 -123.787 21.7712 -175.198 -130.66 PRESSAVG: 114240 -66.9127 96.9481 3.04406 111.31 34.5052 -91.4017 24.5139 -115.882 -31.7367 GPRESSAVG: 114240 -66.6848 98.7826 4.43986 114.235 33.1549 -87.815 13.943 -122.27 -30.661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114240 CPU: 299.282, 0.00255381/step Wall: 299.282, 0.00255381/step, 0.000255381 hours remaining, 205.210938 MB of memory in use. ENERGY: 114240 540.1675 1576.6088 1829.8260 88.5795 -228711.9290 21243.0020 103.1988 0.0000 28291.3929 -175039.1535 244.9208 -203330.5464 -174964.1366 244.1949 -34.9726 -1.0469 540922.4274 -21.3814 -21.3970 PRESSURE: 114280 4.39299 -55.7955 88.879 11.3617 58.799 -180.928 295.952 -256.263 -32.3124 GPRESSURE: 114280 35.1804 -88.8716 106.559 75.6862 84.2208 -208.683 215.94 -266.466 16.0526 PRESSAVG: 114280 -16.0477 -9.01864 -64.3008 31.0488 87.2495 -89.0024 89.1596 -157.147 -9.23552 GPRESSAVG: 114280 -17.7013 -8.23239 -64.5207 17.3144 92.815 -92.0279 91.6807 -154.103 -14.166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114280 CPU: 299.384, 0.00255116/step Wall: 299.384, 0.00255116/step, 0.000226769 hours remaining, 205.210938 MB of memory in use. ENERGY: 114280 531.0238 1573.9836 1843.0185 85.3036 -228889.6355 21377.9429 101.2644 0.0000 28389.1926 -174987.9060 245.7674 -203377.0986 -174908.3429 244.9214 10.2932 45.1513 540846.7478 20.6554 20.3159 PRESSURE: 114320 20.7479 -54.5438 -28.1956 40.61 -21.1476 75.6536 160.519 0.661602 -303.939 GPRESSURE: 114320 31.2477 26.0383 -24.0214 31.2365 -7.56628 68.1775 156.913 -17.7747 -234.872 PRESSAVG: 114320 -2.20254 -45.6325 -99.28 38.1383 48.8221 58.5348 107.386 -19.0918 -79.7093 GPRESSAVG: 114320 0.514671 -38.822 -108.447 38.9419 43.5097 59.9146 116.277 -16.2017 -77.2161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114320 CPU: 299.488, 0.00259403/step Wall: 299.488, 0.00259403/step, 0.000201758 hours remaining, 205.210938 MB of memory in use. ENERGY: 114320 514.0344 1596.8490 1828.8435 88.8174 -228588.6469 21084.1170 99.3436 0.0000 28377.6835 -174998.9586 245.6678 -203376.6421 -174919.9215 245.4220 -101.4464 -70.3967 541210.3005 -11.0299 -11.0639 PRESSURE: 114360 225.367 -136.85 -174.977 -86.7897 353.539 60.9046 -42.1854 25.5348 219.016 GPRESSURE: 114360 245.025 -172.804 -265.624 -66.1417 386.51 96.8405 39.7041 -2.89921 272.317 PRESSAVG: 114360 9.24872 -15.1038 -47.4909 58.4691 -9.01151 50.3474 122.52 -9.87252 -75.7791 GPRESSAVG: 114360 9.50659 -22.2999 -37.067 64.4802 -11.576 50.3505 120.978 -20.1639 -74.8332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114360 CPU: 299.59, 0.00256531/step Wall: 299.59, 0.00256531/step, 0.000171021 hours remaining, 205.210938 MB of memory in use. ENERGY: 114360 557.5273 1613.5297 1826.1920 84.4848 -229110.6350 21682.3411 102.7671 0.0000 28237.8826 -175005.9104 244.4575 -203243.7930 -174927.7421 244.7358 265.9740 301.2842 540000.0949 -25.1806 -25.6342 PRESSURE: 114400 -195.126 220.266 -70.4006 150.621 -55.8166 139.065 -42.974 127.348 -131.666 GPRESSURE: 114400 -140.76 177.164 -73.2056 131.564 -28.6977 155 -34.2867 229.854 -106.986 PRESSAVG: 114400 35.8171 54.0782 1.04734 43.8985 117.249 139.767 69.0631 121.825 13.6999 GPRESSAVG: 114400 39.3826 46.2519 -5.77558 45.464 113.464 134.519 67.5228 132.091 13.9205 TIMING: 114400 CPU: 299.692, 0.0025546/step Wall: 299.692, 0.0025546/step, 0.000141922 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114400 549.4011 1573.7904 1840.2008 95.2512 -228874.7783 21241.9633 102.3968 0.0000 28501.6120 -174970.1626 246.7406 -203471.7746 -174884.6810 245.0271 -127.5364 -92.1477 540897.4544 55.5888 55.5891 PRESSURE: 114440 -301.729 76.2862 -69.7759 17.993 -123.875 -135.797 -17.2686 -127.355 -11.5438 GPRESSURE: 114440 -270.736 41.9239 -19.5758 53.8079 -89.2738 -93.922 -29.1176 -196.276 31.1331 PRESSAVG: 114440 -153.722 70.6453 -84.1815 2.19417 37.0104 33.0412 -48.8875 33.0245 -10.3816 GPRESSAVG: 114440 -157.814 84.3478 -75.5885 -5.84959 38.3129 39.1246 -54.1513 30.4959 -8.20122 TIMING: 114440 CPU: 299.795, 0.0025589/step Wall: 299.795, 0.0025589/step, 0.000113729 hours remaining, 205.210938 MB of memory in use. ENERGY: 114440 553.0159 1584.1915 1870.8305 84.8319 -228836.6090 21362.4204 99.7898 0.0000 28304.5536 -174976.9754 245.0347 -203281.5290 -174895.2506 245.4843 -145.7159 -109.6256 540882.5344 -42.3643 -42.5676 PRESSURE: 114480 -148.832 100.173 2.58729 47.6006 -100.649 -34.245 67.7189 -37.2861 37.7518 GPRESSURE: 114480 -75.2158 43.5933 -27.8505 103.996 -79.2228 -45.6695 62.4006 2.84337 34.5432 PRESSAVG: 114480 -93.0539 27.8921 40.6269 -29.8256 -29.7811 -28.482 99.5086 -36.8679 138.039 GPRESSAVG: 114480 -92.9483 21.2509 35.585 -24.195 -26.9247 -29.7878 103.757 -43.1318 134.297 TIMING: 114480 CPU: 299.897, 0.00255004/step Wall: 299.897, 0.00255004/step, 8.50015e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 114480 543.8171 1613.5773 1854.6109 88.4542 -228656.1992 21359.9540 101.5059 0.0000 28183.8802 -174910.3997 243.9900 -203094.2799 -174833.2798 245.3814 -70.5765 -39.9651 541746.4402 5.0679 4.8079 PRESSURE: 114520 33.3302 -45.4957 16.2009 -117.508 -123.662 -181.837 48.74 -182.351 160.421 GPRESSURE: 114520 65.8167 -77.2016 -5.03194 -10.1225 -82.6696 -172.199 63.8243 -190.712 194.684 PRESSAVG: 114520 42.7762 -56.421 -16.3506 -131.992 -56.8382 -91.576 35.262 -83.1809 100.108 GPRESSAVG: 114520 45.4764 -52.4261 -14.8723 -129.693 -57.993 -89.274 39.9256 -81.197 100.252 TIMING: 114520 CPU: 299.999, 0.00255496/step Wall: 299.999, 0.00255495/step, 5.67768e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 114520 545.5736 1602.1784 1847.3088 96.9884 -228776.8255 21474.6990 97.8561 0.0000 28245.7587 -174866.4625 244.5257 -203112.2212 -174789.0350 245.2270 23.3632 59.2770 541008.9703 28.6820 29.2451 PRESSURE: 114560 -135.69 -34.9009 16.2229 -50.7702 -217.839 -19.3918 -0.660524 -14.8473 42.0969 GPRESSURE: 114560 -106.99 -16.084 -8.49334 -82.0459 -174.017 -2.13562 67.7195 4.87711 76.4083 PRESSAVG: 114560 -6.9739 81.5922 56.3461 38.9819 -72.3266 7.35737 66.2816 10.8704 68.8497 GPRESSAVG: 114560 -9.06968 83.9523 51.7278 33.5796 -68.8107 4.83356 66.1682 20.1284 66.0061 TIMING: 114560 CPU: 300.101, 0.00256191/step Wall: 300.101, 0.00256191/step, 2.84657e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 114560 522.1787 1623.6429 1841.7076 83.2027 -228519.0168 21133.7288 95.8987 0.0000 28441.6366 -174777.0208 246.2214 -203218.6574 -174693.1837 245.7355 -103.8108 -68.1995 541864.4697 -3.4836 -3.9581 PRESSURE: 114600 -311.041 31.5497 118.627 64.4697 -32.71 220.008 75.0696 197.267 -321.683 GPRESSURE: 114600 -247.819 58.4772 109.216 51.8817 1.29839 143.12 16.2977 246.651 -310.989 PRESSAVG: 114600 -5.71252 46.3788 69.3941 52.2092 95.7834 146.58 40.3965 135.218 -55.0693 GPRESSAVG: 114600 -4.20582 45.1955 75.1828 45.0119 93.4633 148.685 35.2248 127.979 -53.3065 TIMING: 114600 CPU: 300.204, 0.0025546/step Wall: 300.204, 0.0025546/step, 0 hours remaining, 205.210938 MB of memory in use. ENERGY: 114600 586.7851 1612.5043 1822.1053 84.0677 -228493.7032 21078.8064 98.9799 0.0000 28455.9897 -174754.4648 246.3457 -203210.4545 -174671.3508 246.0294 -221.8111 -185.8366 542092.7937 11.6672 11.9837 TCL: Setting parameter langevintemp to 250 TCL: Setting parameter langevinpistontemp to 250 TCL: Running for 600 steps PRESSURE: 114600 -311.139 29.036 116.054 61.9562 -27.54 222.876 72.4975 200.135 -316.624 GPRESSURE: 114600 -247.747 58.377 109.313 51.7817 1.60651 143.681 16.3953 247.213 -310.556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 114600 586.7851 1612.5043 1822.1053 84.0677 -228493.7035 21078.8064 98.9799 0.0000 28455.1316 -174755.3232 246.3383 -203210.4548 -174675.6464 246.3383 -218.4344 -185.5654 542092.7937 -218.4344 -185.5654 PRESSURE: 114640 -179.357 -33.4363 153.261 35.3565 110.89 31.8325 87.1682 -18.2362 31.2762 GPRESSURE: 114640 -146.582 -9.43292 120.18 -20.4402 157.581 28.3286 133.786 -75.7497 56.0851 PRESSAVG: 114640 -158.114 -59.3999 83.8784 -4.21572 78.2053 124.401 31.1485 91.0099 38.9776 GPRESSAVG: 114640 -157.294 -66.6692 87.315 11.2324 74.1598 123.272 32.4016 101.455 41.9188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114640 CPU: 300.311, 0.00254547/step Wall: 300.311, 0.00254548/step, 0.000395963 hours remaining, 205.210938 MB of memory in use. ENERGY: 114640 555.9916 1626.6315 1819.6086 92.9132 -228793.2593 21582.5262 106.5653 0.0000 28227.3108 -174781.7121 244.3660 -203009.0229 -174693.5019 245.1048 -12.3969 22.3614 541585.2679 -13.6435 -13.7386 PRESSURE: 114680 -229.996 -101.725 92.7574 -61.1568 153.01 83.9273 -53.6288 -3.77418 160.481 GPRESSURE: 114680 -203.291 -120.965 37.4759 -34.2028 240.264 115.726 -0.610438 -115.32 150.568 PRESSAVG: 114680 -114.372 -60.9975 88.824 8.86531 71.2708 110.234 -22.5601 37.7843 -14.2663 GPRESSAVG: 114680 -116.28 -57.5652 79.7742 2.79906 81.5854 109.428 -26.4733 27.0827 -23.2272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114680 CPU: 300.414, 0.00256516/step Wall: 300.414, 0.00256516/step, 0.000370523 hours remaining, 205.210938 MB of memory in use. ENERGY: 114680 538.4023 1605.0687 1835.2520 94.4357 -228681.9839 21449.7531 95.2835 0.0000 28337.3767 -174726.4119 245.3188 -203063.7886 -174640.1052 245.2551 27.8320 62.5135 541285.5072 -19.1226 -19.3074 PRESSURE: 114720 152.798 -12.7706 22.6172 -79.3815 396.862 18.4911 -125.576 -31.2096 93.7942 GPRESSURE: 114720 170.589 15.7562 22.7295 1.6774 404.979 14.1055 -73.4147 -59.2265 171.383 PRESSAVG: 114720 -166.443 49.3925 87.4857 34.1345 202.113 104.92 -72.5749 32.6369 77.4719 GPRESSAVG: 114720 -164.071 43.6384 94.7899 33.8784 203.646 102.844 -65.8686 35.0295 75.3783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114720 CPU: 300.516, 0.00256353/step Wall: 300.516, 0.00256353/step, 0.000341804 hours remaining, 205.210938 MB of memory in use. ENERGY: 114720 534.6374 1639.7109 1837.4555 99.1473 -229157.4776 21793.0181 104.9446 0.0000 28417.7985 -174730.7653 246.0151 -203148.5638 -174650.4424 245.8147 214.4847 248.9838 540793.5946 37.7139 38.3179 PRESSURE: 114760 -30.2723 17.325 128.866 -35.277 -58.4794 -18.2306 43.7037 -57.9053 -92.4933 GPRESSURE: 114760 9.38193 -9.3612 104.58 -38.8524 -13.1616 -108.366 -59.626 -39.7986 -70.6042 PRESSAVG: 114760 -85.0858 -0.624835 49.9219 -62.4033 69.9266 -90.1608 -65.0444 -134.126 -15.3015 GPRESSAVG: 114760 -87.1177 1.12829 51.8024 -61.0193 63.8351 -92.4253 -69.9335 -130.226 -6.79319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114760 CPU: 300.619, 0.00256248/step Wall: 300.619, 0.00256248/step, 0.000313192 hours remaining, 205.210938 MB of memory in use. ENERGY: 114760 549.8387 1576.8080 1841.9166 90.8194 -228713.9977 21412.4629 103.1048 0.0000 28387.1366 -174751.9108 245.7496 -203139.0473 -174671.6354 245.9790 -60.4150 -24.7946 541477.4340 -10.1536 -10.0253 PRESSURE: 114800 -81.2952 79.624 145.328 47.6024 -145.22 70.0872 116.549 55.1056 45.8052 GPRESSURE: 114800 -53.1002 31.6955 107.212 -24.2414 -91.2985 90.6595 168.184 21.971 68.0543 PRESSAVG: 114800 -68.9108 -11.9404 13.2856 -74.0941 -27.9819 -14.589 -43.5006 -51.7887 73.9932 GPRESSAVG: 114800 -70.7314 -12.7877 13.1704 -77.5531 -23.8162 -12.6752 -45.7858 -55.1275 70.7696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114800 CPU: 300.721, 0.00254482/step Wall: 300.721, 0.00254482/step, 0.000282758 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114800 556.6076 1623.1987 1829.4574 90.0616 -228577.8642 21225.6443 103.0257 0.0000 28441.3246 -174708.5442 246.2187 -203149.8688 -174625.3820 245.6273 -60.2367 -25.4481 541699.1820 -7.6332 -7.9260 PRESSURE: 114840 268.212 3.78386 -99.8859 49.092 166.982 101.263 -57.1219 121.748 27.0326 GPRESSURE: 114840 300.62 23.4534 -111.075 105.977 235.927 31.6927 -81.1123 155.978 38.2395 PRESSAVG: 114840 55.8296 41.4549 35.6066 52.1467 -26.8914 -14.8424 47.5517 -4.69012 -53.7294 GPRESSAVG: 114840 60.7524 48.4925 25.9643 46.2985 -30.1381 -21.1424 48.3287 -0.737089 -54.7136 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114840 CPU: 300.823, 0.00255493/step Wall: 300.823, 0.00255493/step, 0.000255493 hours remaining, 205.210938 MB of memory in use. ENERGY: 114840 541.2426 1659.6628 1829.8584 102.8561 -228878.3376 21508.1888 103.2623 0.0000 28407.7676 -174725.4990 245.9282 -203133.2666 -174646.7150 246.0653 154.0754 191.5956 540608.5278 -8.2638 -8.0331 PRESSURE: 114880 148.638 -138.663 -105.282 -97.9703 139.249 -0.971568 -96.6781 58.324 -265.035 GPRESSURE: 114880 166.442 -195.245 -25.1864 -96.1229 197.844 46.3867 -86.9151 41.2493 -227.744 PRESSAVG: 114880 115.256 -44.7664 -40.0749 9.07302 27.9136 1.14652 -14.3998 49.3871 -151.079 GPRESSAVG: 114880 113.152 -49.364 -36.2719 19.3469 27.7015 8.17372 -14.6671 46.5096 -149.303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114880 CPU: 300.925, 0.0025526/step Wall: 300.925, 0.0025526/step, 0.000226897 hours remaining, 205.210938 MB of memory in use. ENERGY: 114880 502.7366 1608.8501 1837.4789 89.6329 -228291.5039 21173.0222 102.4682 0.0000 28250.9167 -174726.3984 244.5704 -202977.3150 -174648.9201 245.0802 7.6174 45.5142 541251.4939 -2.6364 -2.8166 PRESSURE: 114920 -14.0169 3.7437 -137.2 17.1056 -152.94 30.6349 -143.327 74.6245 -73.2705 GPRESSURE: 114920 49.3493 11.8647 -139.047 -18.274 -147.541 74.5336 -118.339 -24.8543 -39.2514 PRESSAVG: 114920 85.954 -22.279 -11.7007 -3.12908 -57.3793 50.6551 -12.0095 111.677 -51.0656 GPRESSAVG: 114920 83.2361 -24.17 -11.9479 2.52751 -53.7967 63.0506 -0.456909 100.412 -53.0242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114920 CPU: 301.027, 0.00255678/step Wall: 301.027, 0.00255678/step, 0.00019886 hours remaining, 205.210938 MB of memory in use. ENERGY: 114920 537.9511 1611.1041 1853.6107 89.7949 -228305.8866 21125.6151 107.7642 0.0000 28300.0811 -174679.9655 244.9960 -202980.0466 -174599.7082 245.6037 -80.0758 -45.8145 542135.1196 -7.4970 -7.8616 PRESSURE: 114960 150.018 8.90335 1.11355 22.6422 43.4645 116.308 -15.4533 125.366 141.653 GPRESSURE: 114960 184.504 -32.5135 62.3853 7.76218 125.484 147.958 -13.0637 117.348 147.499 PRESSAVG: 114960 -28.1021 -22.767 -64.0365 -15.1619 -13.7866 32.4426 -69.3868 51.6422 100.176 GPRESSAVG: 114960 -29.1428 -17.9145 -65.9153 -25.3694 -17.1558 13.4996 -77.111 66.4814 104.864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114960 CPU: 301.13, 0.0025614/step Wall: 301.13, 0.0025614/step, 0.00017076 hours remaining, 205.210938 MB of memory in use. ENERGY: 114960 564.2672 1620.7767 1845.8989 88.5262 -228679.1865 21537.0885 98.8832 0.0000 28366.1377 -174557.6080 245.5678 -202923.7457 -174482.2067 245.0194 111.7117 152.4956 541758.9505 19.4290 19.5217 WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 115000 -206.368 -61.5246 -35.7014 5.47058 150.065 84.2014 -21.5168 60.5017 -17.788 GPRESSURE: 115000 -128.604 -34.1243 -17.9538 -5.35182 183.176 47.0909 -36.6539 22.8461 -29.0216 PRESSAVG: 115000 -15.4265 -88.2962 35.471 -50.9793 105.005 47.2454 28.8482 46.1407 -127.006 GPRESSAVG: 115000 -10.247 -89.442 29.0904 -50.4279 104.434 53.5927 35.1412 37.5944 -131.694 TIMING: 115000 CPU: 301.289, 0.00396892/step Wall: 301.289, 0.00396892/step, 0.000220495 hours remaining, 205.210938 MB of memory in use. ENERGY: 115000 552.8449 1654.2800 1831.8547 100.1278 -228424.8560 21295.0099 101.3089 0.0000 28264.6892 -174624.7406 244.6896 -202889.4298 -174550.7515 245.2069 -24.6971 8.5171 542165.2511 -12.4759 -12.5026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 PRESSURE: 115040 -64.5548 -72.4915 74.2762 -28.4612 173.667 -52.251 23.17 -112.27 -68.1884 GPRESSURE: 115040 -30.1712 -61.0414 39.2803 79.1413 198.094 -60.0044 32.8959 -133.554 -19.2673 PRESSAVG: 115040 -97.5104 -46.6613 10.5733 19.4151 85.4569 6.87864 -4.00405 -42.369 3.96631 GPRESSAVG: 115040 -101.313 -42.4973 13.7294 20.8737 84.613 8.66173 -11.3593 -41.3352 7.29298 TIMING: 115040 CPU: 301.393, 0.00261828/step Wall: 301.393, 0.00261829/step, 0.000116368 hours remaining, 205.210938 MB of memory in use. ENERGY: 115040 545.4432 1605.9389 1855.9507 87.4176 -228353.8914 21268.8779 111.9920 0.0000 28348.0581 -174530.2129 245.4113 -202878.2711 -174447.3175 245.9831 13.6414 49.5519 542182.1709 -2.6957 -3.1357 PRESSURE: 115080 -260.709 -70.1629 7.79301 -47.7704 -65.3269 123.778 -85.0494 35.5229 -117.467 GPRESSURE: 115080 -189.4 -121.761 45.5576 -58.2442 -28.3805 89.3186 -138.265 16.0018 -125.118 PRESSAVG: 115080 53.715 -75.3863 -12.9647 -44.5878 -28.7632 23.0206 -97.5507 -50.0422 54.5399 GPRESSAVG: 115080 56.441 -78.4458 -2.60148 -46.8375 -26.198 14.2792 -100.307 -47.0157 49.2255 TIMING: 115080 CPU: 301.496, 0.00256266/step Wall: 301.496, 0.00256266/step, 8.54221e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 115080 548.4712 1616.4488 1821.7817 83.1782 -228404.7189 21158.4857 117.5319 0.0000 28595.5097 -174463.3115 247.5535 -203058.8213 -174380.3877 247.1238 -147.8342 -114.2994 542775.6568 26.4972 26.4895 PRESSURE: 115120 -139.409 -90.3932 13.4729 -92.5682 -185.34 71.9246 -23.9922 -8.72981 -137.257 GPRESSURE: 115120 -114.173 -100.086 -66.6392 -43.7037 -169.941 76.0336 -9.49461 78.8052 -61.638 PRESSAVG: 115120 -83.6392 -42.1399 78.3834 -33.4184 -13.0301 134.775 11.0725 51.566 34.797 GPRESSAVG: 115120 -92.2341 -47.9389 78.8701 -23.3613 -10.9463 142.86 4.58801 55.1398 42.0561 TIMING: 115120 CPU: 301.598, 0.00255299/step Wall: 301.598, 0.00255299/step, 5.67331e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 115120 566.4104 1565.4609 1853.1667 85.3472 -228255.7820 21127.3577 118.0835 0.0000 28536.3815 -174403.5741 247.0416 -202939.9556 -174324.5188 246.6870 -154.0021 -115.2510 542600.3479 -20.6241 -20.3748 PRESSURE: 115160 -28.2304 -86.3286 -66.9248 -120.83 -18.9266 189.2 -46.2559 143.476 -12.0735 GPRESSURE: 115160 -22.8028 -60.9907 -97.4303 -158.641 -12.6607 251.976 17.0062 125.791 82.6189 PRESSAVG: 115160 -46.1586 -72.9834 24.3805 -85.3692 1.19169 43.984 26.5421 -33.5726 72.2091 GPRESSAVG: 115160 -39.0779 -76.5995 19.7423 -91.0537 -0.604114 47.0472 35.7048 -38.2033 66.8303 TIMING: 115160 CPU: 301.701, 0.00256856/step Wall: 301.701, 0.00256856/step, 2.85395e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 115160 561.5155 1608.6419 1846.3764 92.2606 -228257.6350 21301.7920 108.0087 0.0000 28412.4220 -174326.6179 245.9685 -202739.0399 -174242.8526 246.2052 -19.7435 15.7185 542370.5232 9.0807 9.0494 PRESSURE: 115200 131.329 69.8735 -145.694 -5.92013 -31.0241 27.2028 -106.116 105.876 146.941 GPRESSURE: 115200 172.689 91.7999 -171.931 -16.79 10.8674 0.0953033 -110.895 88.5574 177.112 PRESSAVG: 115200 51.6962 -31.96 -113.19 -90.0491 -45.6147 28.1445 -80.9162 44.3274 -29.9346 GPRESSAVG: 115200 53.3676 -25.1183 -112.975 -83.6713 -46.3476 19.9969 -78.6308 42.2537 -30.2028 TIMING: 115200 CPU: 301.803, 0.00255679/step Wall: 301.803, 0.00255679/step, 0 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 115200 527.7321 1584.3156 1847.7457 81.7420 -228234.5758 21262.2523 112.0322 0.0000 28496.7305 -174322.0254 246.6984 -202818.7559 -174234.2115 246.1136 82.4153 120.2226 541483.6732 -7.9510 -7.7276 TCL: Setting parameter langevintemp to 251 TCL: Setting parameter langevinpistontemp to 251 TCL: Running for 600 steps PRESSURE: 115200 132.92 70.2076 -145.42 -5.58601 -28.5375 25.5219 -105.842 104.195 150.018 GPRESSURE: 115200 172.767 91.8819 -172.631 -16.7079 11.9995 0.398666 -111.595 88.8606 176.995 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 527.7321 1584.3156 1847.7457 81.7420 -228234.5757 21262.2523 112.0322 0.0000 28495.8797 -174322.8760 246.6910 -202818.7557 -174240.9418 246.6910 84.8001 120.5871 541483.6732 84.8001 120.5871 PRESSURE: 115240 106.533 93.4987 -10.0848 -42.0972 -64.0585 47.0054 75.0032 139.378 183.967 GPRESSURE: 115240 131.491 15.6042 -16.3472 -26.8286 -30.6279 55.4442 110.485 254.689 228.34 PRESSAVG: 115240 2.59822 32.2107 -15.9935 -69.9512 -88.9233 -106.822 53.1095 -12.6641 90.5634 GPRESSAVG: 115240 2.38916 28.5062 -14.827 -68.394 -87.7522 -99.1582 56.3861 -9.10361 91.0916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115240 CPU: 301.911, 0.00255021/step Wall: 301.911, 0.00255021/step, 0.000396699 hours remaining, 205.210938 MB of memory in use. ENERGY: 115240 525.3584 1617.5543 1852.0059 85.7973 -228197.3147 21184.5465 104.6959 0.0000 28482.7441 -174344.6122 246.5773 -202827.3563 -174269.4533 246.6864 75.4807 109.7344 540927.8304 1.4128 1.9095 PRESSURE: 115280 -3.67491 -139.711 88.4769 -239.983 73.499 64.945 159.11 77.8601 -28.7092 GPRESSURE: 115280 15.4386 -186.084 114.609 -227.776 130.149 48.5986 72.1562 15.3253 -14.5479 PRESSAVG: 115280 53.2442 -88.1249 -63.0908 -207.416 44.3265 51.3497 -2.76489 109.714 72.2368 GPRESSAVG: 115280 49.6132 -90.3133 -70.718 -207.165 47.6337 58.1347 -0.17156 107.72 71.3515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115280 CPU: 302.013, 0.00256054/step Wall: 302.013, 0.00256054/step, 0.000369856 hours remaining, 205.210938 MB of memory in use. ENERGY: 115280 536.4230 1605.2752 1836.0220 77.8859 -228280.3943 21110.4946 106.5247 0.0000 28669.1540 -174338.6150 248.1911 -203007.7689 -174257.0835 247.6434 13.7050 43.6799 541473.8454 56.6025 56.1995 PRESSURE: 115320 -68.3097 -61.6692 54.8618 -118.675 -182.561 69.2944 140.509 124.913 -122.416 GPRESSURE: 115320 -24.9028 -124.618 44.014 -61.7631 -170.942 37.4709 136.235 122.095 -72.541 PRESSAVG: 115320 -37.7848 -79.6013 -2.43859 -159.802 -58.3729 -18.4501 72.4937 10.4918 16.2714 GPRESSAVG: 115320 -34.3333 -72.8878 6.46868 -165.42 -64.3382 -22.2693 58.653 9.60555 19.173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115320 CPU: 302.116, 0.00256779/step Wall: 302.116, 0.00256779/step, 0.000342372 hours remaining, 205.210938 MB of memory in use. ENERGY: 115320 559.8773 1584.6290 1846.8698 90.7904 -227931.8020 20978.8404 115.3715 0.0000 28451.3147 -174304.1090 246.3052 -202755.4237 -174224.9305 246.1057 -124.4290 -89.4619 541877.7502 -26.6287 -26.4995 PRESSURE: 115360 48.7075 22.977 97.4988 12.3046 -295.845 138.351 196.663 175.168 78.0426 GPRESSURE: 115360 27.8501 37.9271 99.6204 -47.158 -224.562 190.683 210.036 99.2305 126.788 PRESSAVG: 115360 15.5377 -50.5672 83.3075 -77.1862 -139.431 13.1803 180.319 61.4433 200.816 GPRESSAVG: 115360 17.8037 -44.1835 76.5791 -79.3086 -137.888 10.3374 179.611 57.7587 198.327 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115360 CPU: 302.218, 0.00256297/step Wall: 302.218, 0.00256297/step, 0.000313252 hours remaining, 205.210938 MB of memory in use. ENERGY: 115360 543.1132 1632.9344 1841.6222 96.7914 -228393.8288 21222.7275 110.9733 0.0000 28611.4453 -174334.2217 247.6915 -202945.6670 -174253.9943 246.5564 -56.3651 -23.3079 541009.7087 25.6409 26.0809 PRESSURE: 115400 27.7194 -25.9608 154.285 -21.0407 -142.651 96.6459 190.251 170.306 130.344 GPRESSURE: 115400 51.1939 7.88688 161.843 -15.631 -56.5546 79.6281 188.665 153.954 124.062 PRESSAVG: 115400 -52.2535 5.28878 96.6225 -12.7696 -94.3182 80.8823 181.104 137.095 117.953 GPRESSAVG: 115400 -55.0934 1.92548 83.686 -9.38997 -91.3225 83.1456 198.618 139.181 117.194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115400 CPU: 302.32, 0.00255063/step Wall: 302.32, 0.00255063/step, 0.000283403 hours remaining, 205.210938 MB of memory in use. ENERGY: 115400 522.8806 1684.8974 1847.9741 90.3701 -228318.8282 21232.3037 102.6517 0.0000 28617.1314 -174220.6192 247.7407 -202837.7506 -174141.4573 247.3206 5.1375 39.5672 542192.9519 -9.5395 -9.7405 PRESSURE: 115440 253.72 -32.5159 105.509 -50.9437 -52.3228 -56.7097 38.976 20.4542 295.557 GPRESSURE: 115440 297.248 36.1906 52.599 -108.478 -6.8679 -50.6826 66.0433 -20.3734 307.218 PRESSAVG: 115440 -58.7566 -22.8092 46.5495 -19.5283 14.2349 50.3277 20.5851 123.678 62.5301 GPRESSAVG: 115440 -57.9385 -22.0446 57.0562 -26.1392 12.1148 48.8943 9.22286 121.208 63.9701 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115440 CPU: 302.423, 0.00255644/step Wall: 302.423, 0.00255644/step, 0.000255644 hours remaining, 205.210938 MB of memory in use. ENERGY: 115440 514.1398 1629.0345 1844.3473 91.5775 -228646.9678 21452.5771 104.8372 0.0000 28826.3049 -174184.1495 249.5515 -203010.4544 -174101.7690 247.5253 165.6514 199.1992 541607.1631 6.0028 6.0488 PRESSURE: 115480 71.0648 140.682 223.015 59.8164 -235.636 -32.7854 98.6728 53.0263 -33.3298 GPRESSURE: 115480 95.1826 242.422 179.087 -56.021 -172.959 -0.334612 79.5762 58.626 -22.6972 PRESSAVG: 115480 100.498 -38.1339 89.6481 -81.4332 -231.364 -15.6668 -0.158677 64.9182 22.7315 GPRESSAVG: 115480 100.876 -41.1892 86.2031 -76.9791 -230.023 -20.521 2.15918 74.8411 19.919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115480 CPU: 302.524, 0.00254845/step Wall: 302.524, 0.00254845/step, 0.000226529 hours remaining, 205.210938 MB of memory in use. ENERGY: 115480 548.1528 1616.7652 1841.1804 94.5989 -228136.4833 21256.1365 107.2618 0.0000 28564.4651 -174107.9225 247.2848 -202672.3876 -174027.0309 247.8662 -65.9671 -33.4911 542479.8524 -36.0448 -36.4090 PRESSURE: 115520 425.737 183.225 216.478 124.588 192.157 93.4693 72.8306 156.993 87.1892 GPRESSURE: 115520 475.123 217.209 153.685 97.1618 205.722 26.496 95.5276 229.815 127.629 PRESSAVG: 115520 272.147 18.6567 80.1222 -64.698 18.1712 6.38648 -62.4983 86.0063 -97.7702 GPRESSAVG: 115520 271.292 18.1546 92.3749 -66.1847 16.9597 17.7278 -61.3554 79.8677 -94.7594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115520 CPU: 302.626, 0.00254554/step Wall: 302.626, 0.00254554/step, 0.000197986 hours remaining, 205.210938 MB of memory in use. ENERGY: 115520 573.0691 1616.5449 1850.9375 104.8884 -228727.4034 21681.0369 114.5140 0.0000 28689.7399 -174096.6727 248.3693 -202786.4126 -174021.3944 247.9618 235.0275 269.4911 541408.7802 64.1826 64.4975 PRESSURE: 115560 -207.387 -122.843 62.1148 -99.1227 -43.1945 -112.031 51.8551 -69.2023 -119.427 GPRESSURE: 115560 -169.521 -135.916 79.2245 -55.1471 -32.65 -162.956 -21.2115 -122.877 -85.261 PRESSAVG: 115560 9.4853 -37.1064 13.551 -47.7731 -113.518 -12.5458 -61.1422 36.508 -23.2063 GPRESSAVG: 115560 11.8507 -41.4005 13.1807 -45.3163 -117.93 -23.7608 -69.7862 40.3884 -21.961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115560 CPU: 302.728, 0.00255551/step Wall: 302.728, 0.00255551/step, 0.000170367 hours remaining, 205.210938 MB of memory in use. ENERGY: 115560 549.5983 1648.7180 1839.4018 83.1931 -227739.2763 20915.6399 105.3888 0.0000 28491.3837 -174105.9527 246.6521 -202597.3364 -174022.7149 247.2849 -123.3360 -95.8108 543003.0699 -42.4132 -42.6802 PRESSURE: 115600 160.165 65.2011 43.263 132.053 -102.658 -31.0974 163.053 -23.56 64.2903 GPRESSURE: 115600 213.977 37.5921 47.4814 131.796 -64.78 -61.5879 214.091 64.3227 76.4141 PRESSAVG: 115600 22.7542 13.4178 25.9474 65.945 35.1624 5.55679 82.6615 36.4824 -163.986 GPRESSAVG: 115600 18.797 16.5286 18.3899 68.0444 39.5061 8.54264 87.7576 29.8022 -164.882 TIMING: 115600 CPU: 302.831, 0.00255654/step Wall: 302.831, 0.00255654/step, 0.00014203 hours remaining, 205.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 115600 534.1096 1653.9007 1847.9201 87.3222 -228198.7687 21369.5888 100.6439 0.0000 28547.1902 -174058.0932 247.1352 -202605.2834 -173973.7705 246.9317 40.5990 75.2039 542828.2972 -35.3564 -35.5262 PRESSURE: 115640 226.828 -17.1983 -6.65446 81.7778 -57.2817 -156.228 164.947 -142.667 24.9526 GPRESSURE: 115640 276.362 -70.1615 51.5977 169.21 -63.686 -174.438 96.4082 -170.456 83.1794 PRESSAVG: 115640 144.891 -31.6791 -35.081 61.3335 -21.5727 -74.0882 122.033 -68.2052 -51.856 GPRESSAVG: 115640 152.204 -20.824 -31.5159 59.1675 -28.0424 -74.9432 122.242 -55.6019 -54.2358 TIMING: 115640 CPU: 302.933, 0.00256029/step Wall: 302.933, 0.00256029/step, 0.000113791 hours remaining, 205.210938 MB of memory in use. ENERGY: 115640 541.0699 1648.9339 1849.9267 86.8293 -228551.3424 21451.3716 97.9033 0.0000 28843.4513 -174031.8563 249.7000 -202875.3076 -173947.1573 247.0280 64.8330 98.6185 542636.0443 23.8207 23.3087 PRESSURE: 115680 32.1314 -93.6596 -181.331 -29.2738 -140.768 -87.9427 -48.8342 -69.0176 -288.603 GPRESSURE: 115680 37.9104 -109.132 -187.841 23.6644 -60.8269 -118.414 -75.8839 25.96 -266.353 PRESSAVG: 115680 -4.69922 -46.2326 -106.282 43.6535 -37.2963 -107.647 40.6338 -90.3576 2.88944 GPRESSAVG: 115680 -6.94107 -60.0811 -105.721 46.9887 -35.6254 -109.461 40.6589 -91.8086 3.29227 TIMING: 115680 CPU: 303.036, 0.00256672/step Wall: 303.036, 0.00256672/step, 8.55575e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 115680 558.6456 1641.5422 1847.5286 83.7375 -228233.9244 21271.3706 102.2375 0.0000 28709.6612 -174019.2012 248.5417 -202728.8624 -173943.5603 248.6999 -132.4133 -96.4233 542964.8480 -13.0353 -13.0914 PRESSURE: 115720 -220.002 14.7751 -161.771 -34.0944 70.4324 23.1944 2.34784 19.1105 -70.0822 GPRESSURE: 115720 -142.503 75.6994 -185.133 -146.857 73.8127 -9.55873 -52.561 43.4407 -44.0918 PRESSAVG: 115720 -98.0382 12.3153 -242.621 17.7881 112.728 -0.655255 -92.3962 19.1482 59.4869 GPRESSAVG: 115720 -97.8897 14.9587 -242.008 11.7658 117.034 13.7993 -96.4357 0.971801 55.5313 TIMING: 115720 CPU: 303.138, 0.00255707/step Wall: 303.138, 0.00255707/step, 5.68239e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 115720 527.7362 1625.0348 1844.8387 88.7436 -227938.0773 21167.7716 109.9030 0.0000 28506.0575 -174067.9919 246.7791 -202574.0494 -173985.9551 247.9404 -73.2174 -37.5939 543399.9318 24.7255 24.8919 PRESSURE: 115760 -5.82975 -45.2958 -105.819 -102.225 -13.2193 67.6031 44.7251 -22.1548 -167.775 GPRESSURE: 115760 7.98027 -36.231 -181.281 -90.3613 28.2904 122.016 -2.36607 -20.2926 -113.756 PRESSAVG: 115760 -127.669 -75.3485 -146.346 -133.587 98.9973 60.4141 22.9634 12.5055 12.5201 GPRESSAVG: 115760 -128.886 -71.5163 -142.861 -128.664 93.7047 46.2117 15.1201 25.5514 19.4483 TIMING: 115760 CPU: 303.24, 0.00255329/step Wall: 303.24, 0.00255329/step, 2.83699e-05 hours remaining, 205.210938 MB of memory in use. ENERGY: 115760 535.3036 1639.9784 1833.9119 90.3611 -227946.6059 21055.1553 111.5672 0.0000 28601.8492 -174078.4793 247.6084 -202680.3285 -173994.5018 247.4353 -62.2747 -25.8285 542693.7387 -5.3840 -5.2442 PRESSURE: 115800 -273.52 -69.2714 -203.236 -78.3201 142.074 -87.3954 -108.783 -221.15 -98.7413 GPRESSURE: 115800 -242.239 -83.9851 -236.368 -91.5847 221.922 -110.756 -135.113 -241.732 -104.152 PRESSAVG: 115800 13.3918 -74.963 -238.799 -112.343 89.3657 -12.911 -105.856 -129.924 -142.503 GPRESSAVG: 115800 10.6942 -79.7777 -240.541 -122.78 93.6717 -13.0759 -86.1398 -129.195 -143.518 TIMING: 115800 CPU: 303.342, 0.00254485/step Wall: 303.342, 0.00254485/step, 0 hours remaining, 205.210938 MB of memory in use. ENERGY: 115800 543.6841 1635.7612 1849.6166 89.9413 -228099.1061 21111.4937 112.4849 0.0000 28705.7481 -174050.3761 248.5079 -202756.1242 -173969.8154 248.1964 -76.7290 -41.4897 542004.7771 -13.2485 -13.0508 TCL: Setting parameter langevintemp to 252 TCL: Setting parameter langevinpistontemp to 252 TCL: Running for 600 steps PRESSURE: 115800 -270.709 -65.6658 -203.375 -74.7147 144.048 -86.5207 -108.921 -220.275 -93.0639 GPRESSURE: 115800 -243.909 -83.8862 -235.357 -91.4861 222.654 -110.879 -134.102 -241.856 -103.83 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 115800 543.6841 1635.7612 1849.6166 89.9413 -228099.1055 21111.4938 112.4849 0.0000 28704.8799 -174051.2436 248.5004 -202756.1236 -173968.0762 248.5004 -73.2418 -41.6949 542004.7771 -73.2418 -41.6949 PRESSURE: 115840 -288.305 -41.4074 42.4633 -71.8657 -71.6348 -106.629 46.1496 -219.601 -35.961 GPRESSURE: 115840 -216.312 13.3618 93.9077 -10.8032 -38.2498 -111.009 53.3008 -178.928 -49.6722 PRESSAVG: 115840 -133.038 -100.363 9.01773 -135.15 140.37 45.7179 49.8432 -79.3772 38.8922 GPRESSAVG: 115840 -137.765 -106.618 -1.6902 -125.063 144.974 59.8393 50.5726 -81.6532 35.7404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115840 CPU: 303.45, 0.00256007/step Wall: 303.45, 0.00256007/step, 0.000398233 hours remaining, 205.210938 MB of memory in use. ENERGY: 115840 576.2255 1642.7944 1844.6091 92.5812 -228292.1717 21189.3152 114.0651 0.0000 28852.0863 -173980.4948 249.7747 -202832.5812 -173897.4485 248.5758 -131.9670 -101.4114 541609.3287 15.4080 14.3164 PRESSURE: 115880 -62.8895 11.3478 61.4462 -39.3019 156.901 93.408 -25.0901 32.2494 -54.9562 GPRESSURE: 115880 30.0682 -63.2385 38.927 -2.54632 149.238 90.8503 -61.1888 49.5685 -54.708 PRESSAVG: 115880 60.0733 -36.4448 3.31248 -56.6084 33.5544 2.08056 -30.569 -90.2904 -69.2575 GPRESSAVG: 115880 62.3472 -32.1725 5.70867 -63.9504 31.3795 -8.56777 -33.0755 -84.0609 -68.1551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115880 CPU: 303.552, 0.00254405/step Wall: 303.552, 0.00254404/step, 0.000367473 hours remaining, 205.210938 MB of memory in use. ENERGY: 115880 579.5213 1645.6327 1834.5266 95.5883 -227992.9557 21280.1994 116.9396 0.0000 28557.1352 -173883.4126 247.2213 -202440.5478 -173796.1573 248.2789 13.0186 41.5329 542175.5249 8.1234 8.5239 PRESSURE: 115920 -30.9844 -38.3733 94.5568 -53.0139 -246.438 54.2029 -46.506 98.5145 -192.843 GPRESSURE: 115920 38.2781 -137.004 150.848 64.737 -222.946 149.127 33.3371 1.71509 -178.024 PRESSAVG: 115920 7.10572 -65.759 133.865 -105.773 23.0659 15.8064 0.0215539 9.29586 22.5232 GPRESSAVG: 115920 14.9683 -66.0656 130.801 -102.402 17.1435 19.915 1.80901 -2.5687 20.2917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115920 CPU: 303.654, 0.00254581/step Wall: 303.654, 0.00254581/step, 0.000339441 hours remaining, 205.210938 MB of memory in use. ENERGY: 115920 579.0003 1602.7104 1861.5878 94.5016 -227944.0875 21057.8679 107.8402 0.0000 28701.2268 -173939.3524 248.4687 -202640.5791 -173852.1582 248.0114 -156.7551 -120.8971 542265.6669 17.5649 17.4678 PRESSURE: 115960 -19.6809 -60.6854 102.311 -32.6908 -30.0642 57.8035 1.35421 149.496 63.1291 GPRESSURE: 115960 -19.1421 16.7591 62.3125 -113.505 66.8896 31.5218 -29.6141 127.45 65.2902 PRESSAVG: 115960 136.92 -28.8043 46.5961 -12.8533 -21.3583 -91.5402 -76.1816 0.515243 -48.9208 GPRESSAVG: 115960 131.743 -19.7622 60.8246 -16.0884 -18.7869 -94.0365 -91.3454 5.41035 -45.8901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115960 CPU: 303.756, 0.00255193/step Wall: 303.756, 0.00255193/step, 0.000311902 hours remaining, 205.210938 MB of memory in use. ENERGY: 115960 542.2711 1599.1193 1849.8552 90.0471 -227956.8023 21067.4901 109.7531 0.0000 28763.9834 -173934.2829 249.0120 -202698.2663 -173848.9030 248.1818 4.4613 37.6793 541611.4517 22.2138 22.3553 WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES PRESSURE: 116000 234.034 -12.4237 -83.3783 -76.1319 -228.451 23.8455 -174.809 69.6595 -77.4663 GPRESSURE: 116000 257.952 77.1166 -59.987 -107.071 -188.872 49.9471 -123.947 91.1618 -46.6704 PRESSAVG: 116000 26.1771 -26.6774 27.342 -45.4412 -32.9995 -1.76758 -73.5633 59.4888 -42.5067 GPRESSAVG: 116000 22.7479 -37.6805 26.2791 -31.1885 -33.178 -10.5994 -62.1431 72.6162 -39.5764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116000 CPU: 303.897, 0.00351794/step Wall: 303.897, 0.00351793/step, 0.000390882 hours remaining, 205.335938 MB of memory 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 580.8468 1656.3272 1836.4436 90.0036 -227893.6936 21051.0368 111.4976 0.0000 28614.9171 -173952.6210 247.7215 -202567.5381 -173870.8407 247.8336 -23.9614 7.4698 541401.2329 -16.4430 -16.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 PRESSURE: 116040 215.656 19.0001 25.168 -73.046 -190.821 -245.654 -57.6028 -196.46 68.8166 GPRESSURE: 116040 179.892 -33.5755 -48.5115 -55.389 -115.142 -129.435 -104.042 -236.954 119.943 PRESSAVG: 116040 249.754 38.1646 -42.4496 -47.0216 -219.315 -33.8674 -127.744 19.4697 6.21172 GPRESSAVG: 116040 252.482 44.5968 -46.8911 -50.2261 -217.28 -20.7722 -135.366 2.1474 1.7402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116040 CPU: 304.002, 0.00261997/step Wall: 304.002, 0.00261997/step, 0.000261997 hours remaining, 205.335938 MB of memory in use. ENERGY: 116040 529.6089 1603.9923 1861.3596 96.7446 -227899.6637 21140.7345 104.7133 0.0000 28667.7687 -173894.7417 248.1791 -202562.5105 -173807.5731 247.5596 31.2173 61.5640 541756.4702 12.2170 12.3139 PRESSURE: 116080 -137.408 -4.32884 213.841 -76.419 -278.104 -140.585 173.138 -120.863 -123.104 GPRESSURE: 116080 -75.8374 -15.0841 169.619 -78.9484 -232.04 -61.4768 286.691 -141.601 -127.325 PRESSAVG: 116080 58.9118 -14.2793 69.9685 -100.015 -98.5747 -100.56 6.3965 -58.2705 35.6726 GPRESSAVG: 116080 58.1261 -6.03168 70.3261 -114.084 -100.326 -104.013 14.3716 -47.7575 39.1639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116080 CPU: 304.104, 0.00256026/step Wall: 304.104, 0.00256026/step, 0.000227579 hours remaining, 205.335938 MB of memory in use. ENERGY: 116080 522.4472 1667.8650 1842.0727 81.7539 -227555.8221 20757.8004 107.4095 0.0000 28797.4585 -173779.0149 249.3018 -202576.4733 -173697.5802 248.5501 -179.5384 -145.0673 542552.0837 -1.3301 -1.0120 LDB: ============= START OF LOAD BALANCING ============== 307.732 LDB: ============== END OF LOAD BALANCING =============== 307.733 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 307.734 PRESSURE: 116120 -50.6339 19.5899 -18.1049 -21.0398 -33.5121 -104.627 -69.6011 -130.533 -72.8846 GPRESSURE: 116120 8.26436 -17.5666 -41.6801 -19.4753 -13.6414 -14.3109 -82.2959 -139.629 -42.6146 PRESSAVG: 116120 57.816 -90.9773 64.3535 -146.012 -31.2122 7.81362 35.7258 1.60867 10.826 GPRESSAVG: 116120 59.798 -104.501 61.9942 -137.851 -31.8187 1.79124 37.7063 2.72487 9.11329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116120 CPU: 304.209, 0.00262416/step Wall: 304.209, 0.00262416/step, 0.000204102 hours remaining, 206.292969 MB of memory in use. ENERGY: 116120 540.2040 1620.4323 1825.5071 95.9136 -227814.2664 21164.8152 115.2137 0.0000 28722.9251 -173729.2555 248.6566 -202452.1806 -173652.0449 248.8101 -52.3435 -15.9972 541699.1696 12.4766 12.3642 PRESSURE: 116160 -15.1489 -78.6838 -84.9093 -131.34 -44.9993 37.4046 -180.135 -63.6631 144.19 GPRESSURE: 116160 43.5745 3.88218 -70.4637 -223.822 -23.6949 61.945 -125.643 -63.7079 163.741 PRESSAVG: 116160 9.93705 54.5009 -19.493 8.69126 120.36 36.192 -101.312 -27.2129 -57.1916 GPRESSAVG: 116160 9.27127 70.5361 -20.4176 3.86708 120.307 35.6234 -99.5207 -31.2472 -57.373 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116160 CPU: 304.311, 0.00255766/step Wall: 304.311, 0.00255766/step, 0.000170511 hours remaining, 206.531250 MB of memory in use. ENERGY: 116160 577.0181 1611.1302 1882.2714 98.3756 -228245.2641 21300.4350 109.5890 0.0000 28980.5963 -173685.8483 250.8872 -202666.4446 -173602.1347 249.4297 28.0140 61.2070 541008.9533 24.3685 24.0683 PRESSURE: 116200 73.2953 57.0026 -97.2098 48.0926 -49.3039 101.46 -134.695 -31.41 -134.616 GPRESSURE: 116200 67.9955 -33.6014 -158.517 52.3014 11.2845 127.145 -129.531 10.1929 -89.2663 PRESSAVG: 116200 -134.2 -45.517 -51.444 -79.0703 73.2073 29.4304 -130.918 -100.031 139.97 GPRESSAVG: 116200 -137.664 -55.9616 -55.7106 -77.9177 77.0179 38.3172 -132.231 -102.673 137.916 TIMING: 116200 CPU: 304.414, 0.0025634/step Wall: 304.414, 0.0025634/step, 0.000142411 hours remaining, 206.531250 MB of memory in use. ENERGY: 116200 539.1370 1623.6240 1854.7764 104.1317 -227879.8192 21156.5689 103.6003 0.0000 28857.6923 -173640.2885 249.8233 -202497.9808 -173556.4802 249.3141 -36.8750 -3.3287 541680.3313 26.3257 25.7567 LDB: ============= START OF LOAD BALANCING ============== 307.991 LDB: Largest compute 5788 load 0.018225 is 15.3% of average load 0.119446 LDB: Average compute 0.001359 is 1.1% of average load 0.119446 LDB: TIME 307.995 LOAD: AVG 0.119446 MAX 0.168504 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.531 MB LDB: TIME 307.995 LOAD: AVG 0.119446 MAX 0.168504 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.531 MB LDB: TIME 307.995 LOAD: AVG 0.119446 MAX 0.168504 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.531 MB LDB: ============== END OF LOAD BALANCING =============== 307.997 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 308.002 PRESSURE: 116240 -193.7 150.083 33.2274 154.373 -134.262 -21.4269 97.0888 -82.5433 -187.408 GPRESSURE: 116240 -139.09 204.033 61.3578 190.415 -62.4846 -59.6317 95.9096 -75.8234 -195.733 PRESSAVG: 116240 72.3383 -2.53877 -9.99282 9.13883 71.9183 44.3066 0.413513 -56.3289 -65.1418 GPRESSAVG: 116240 71.9119 -3.93059 -7.95893 7.77732 71.4198 39.1593 4.50463 -56.7189 -62.9929 TIMING: 116240 CPU: 304.528, 0.00285734/step Wall: 304.528, 0.00285734/step, 0.000126993 hours remaining, 206.386719 MB of memory in use. ENERGY: 116240 553.4490 1647.4992 1850.4171 97.8226 -227667.3142 21012.0191 109.4287 0.0000 28719.7562 -173676.9223 248.6291 -202396.6785 -173598.6984 249.6146 -171.7902 -132.4361 542073.8854 26.3716 26.7796 PRESSURE: 116280 -251.831 122.226 11.2533 43.6786 -223.135 -81.9083 144.953 -41.5171 41.1191 GPRESSURE: 116280 -219.002 183.332 101.721 64.037 -196.316 -48.7837 95.2148 -67.4736 108.187 PRESSAVG: 116280 -20.7413 -56.4381 3.54591 -80.4406 -75.3947 -62.5815 122.308 -66.7298 91.6241 GPRESSAVG: 116280 -24.0338 -45.9421 13.9786 -78.3665 -72.7082 -65.2304 110.51 -65.0191 92.2289 TIMING: 116280 CPU: 304.631, 0.00256591/step Wall: 304.631, 0.00256591/step, 8.55303e-05 hours remaining, 206.425781 MB of memory in use. ENERGY: 116280 540.9613 1625.2394 1829.4532 82.9906 -227705.0704 21101.3004 107.0496 0.0000 28806.8048 -173611.2712 249.3827 -202418.0760 -173526.4137 248.4074 -144.6158 -102.3770 542182.0031 -1.5040 -1.5044 PRESSURE: 116320 -47.0476 9.28615 -108.724 -122.241 -143.694 -179.079 -25.219 -97.8592 235.483 GPRESSURE: 116320 -12.2023 -7.48309 -33.8139 -118.992 -113.149 -158.311 -21.4243 -85.3858 275.027 PRESSAVG: 116320 -10.4845 80.4123 6.38573 -52.22 -62.082 -130.895 119.838 -68.5926 148.111 GPRESSAVG: 116320 -6.86608 73.7169 0.987018 -47.4418 -66.4645 -126.518 124.165 -73.4872 147.694 TIMING: 116320 CPU: 304.734, 0.0025713/step Wall: 304.734, 0.0025713/step, 5.71399e-05 hours remaining, 206.425781 MB of memory in use. ENERGY: 116320 533.2944 1670.2069 1832.2152 92.9788 -228167.0103 21372.5552 107.2960 0.0000 28938.2333 -173620.2306 250.5205 -202558.4639 -173538.3012 249.2280 14.9138 49.8920 541765.9548 25.1815 24.7878 PRESSURE: 116360 -140.266 150.057 137.22 30.1507 115.91 -207.055 152.61 -125.586 -66.4225 GPRESSURE: 116360 -84.226 116.94 93.8248 12.9641 149.699 -212.72 174.46 -87.9661 -38.367 PRESSAVG: 116360 -30.2214 25.0324 10.2538 -93.4138 5.45885 -195.895 49.8471 -109.511 100.169 GPRESSAVG: 116360 -23.1501 27.6404 12.3453 -106.73 2.93532 -197.835 49.8071 -100.692 95.5887 TIMING: 116360 CPU: 304.836, 0.00255927/step Wall: 304.836, 0.00255927/step, 2.84364e-05 hours remaining, 206.425781 MB of memory in use. ENERGY: 116360 543.4839 1636.6070 1862.9633 80.3011 -227496.1454 21083.1831 106.2793 0.0000 28594.2286 -173589.0990 247.5424 -202183.3276 -173503.3564 248.5476 -30.2595 9.0352 542632.1578 25.1356 25.1246 PRESSURE: 116400 -11.0757 -15.6098 -2.64294 -63.151 -282.445 82.1903 -21.0815 144.172 -147.18 GPRESSURE: 116400 38.4021 -8.45528 22.8102 -91.9428 -262.847 68.8627 -20.2638 190.91 -115.547 PRESSAVG: 116400 -64.939 48.737 40.3008 -48.2487 17.944 -74.7747 48.4751 -1.19199 11.7654 GPRESSAVG: 116400 -67.4618 45.4277 45.2811 -37.1818 17.7607 -72.2486 41.1348 -6.39239 14.0326 TIMING: 116400 CPU: 304.938, 0.00255761/step Wall: 304.938, 0.00255761/step, 0 hours remaining, 206.425781 MB of memory 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 572.8965 1662.1059 1837.9024 87.0384 -227299.2123 20770.8097 104.3421 0.0000 28780.5608 -173483.5565 249.1555 -202264.1173 -173398.6534 248.7188 -146.9005 -113.3306 542589.7675 -11.7432 -11.8895 TCL: Setting parameter langevintemp to 253 TCL: Setting parameter langevinpistontemp to 253 TCL: Running for 600 steps PRESSURE: 116400 -8.87028 -14.7618 -2.90636 -62.3026 -282.161 80.9585 -21.3444 142.94 -147.056 GPRESSURE: 116400 38.8875 -8.72158 23.2318 -92.2086 -262.637 68.3254 -19.8416 190.373 -115.224 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 572.8965 1662.1059 1837.9024 87.0384 -227299.2120 20770.8098 104.3421 0.0000 28779.7008 -173484.4159 249.1481 -202264.1168 -173405.2188 249.1481 -146.0293 -112.9911 542589.7675 -146.0293 -112.9911 PRESSURE: 116440 -108.09 124.426 61.1913 206.714 -93.1093 84.3178 11.2738 126.529 91.9499 GPRESSURE: 116440 -84.437 99.368 42.6262 130.124 -82.5246 -6.53905 82.8317 127.781 159.629 PRESSAVG: 116440 -76.6961 29.2354 -33.7969 38.166 -140.11 35.5523 -91.1952 85.6568 65.3177 GPRESSAVG: 116440 -84.1357 25.6495 -47.3248 27.0432 -134.547 27.505 -79.7028 85.6257 67.265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116440 CPU: 305.046, 0.00256462/step Wall: 305.046, 0.00256462/step, 0.000398941 hours remaining, 206.425781 MB of memory in use. ENERGY: 116440 568.4326 1619.0511 1848.7997 85.6013 -227586.3786 21064.5672 99.6837 0.0000 28866.8328 -173433.4102 249.9024 -202300.2430 -173354.5590 248.9732 -36.4163 -2.4443 541773.8188 -50.4960 -50.4727 PRESSURE: 116480 -94.0175 -27.3174 -74.3212 97.3444 31.0556 10.5184 -106.106 34.592 -58.136 GPRESSURE: 116480 -56.3336 -34.0611 -62.6407 115.938 38.1444 -28.967 -34.6327 68.6631 -8.05729 PRESSAVG: 116480 7.08839 88.9147 39.9303 193.08 85.3189 -24.4139 5.56625 3.33617 23.9781 GPRESSAVG: 116480 8.22676 93.5559 45.1237 195.552 82.0144 -18.7716 6.58118 1.46408 24.2514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116480 CPU: 305.149, 0.00255961/step Wall: 305.149, 0.00255961/step, 0.000369721 hours remaining, 206.425781 MB of memory in use. ENERGY: 116480 532.6775 1677.7807 1843.0119 87.0408 -227383.6681 20937.3055 108.1010 0.0000 28782.6318 -173415.1189 249.1735 -202197.7507 -173330.9455 248.6587 -40.3660 -8.7488 542136.5796 38.7951 38.1642 PRESSURE: 116520 -348.375 -83.1126 42.1454 7.2661 -304.158 154.703 2.81825 148.852 -154.393 GPRESSURE: 116520 -334.792 25.28 -13.2642 9.24012 -266.971 156.577 12.0967 168.41 -98.8795 PRESSAVG: 116520 -46.996 -31.6618 -2.6182 99.1972 -50.2386 56.8549 -43.2819 76.6961 -28.3619 GPRESSAVG: 116520 -47.1023 -25.0427 -2.99782 97.9056 -48.5537 53.1398 -50.4968 82.4856 -29.4818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116520 CPU: 305.251, 0.00255716/step Wall: 305.251, 0.00255717/step, 0.000340955 hours remaining, 206.425781 MB of memory in use. ENERGY: 116520 538.2792 1647.2641 1830.9513 89.1072 -226872.2173 20596.0338 116.1966 0.0000 28681.8524 -173372.5327 248.3010 -202054.3851 -173295.5876 249.0603 -268.9753 -233.5475 542958.3634 -41.8655 -41.7126 PRESSURE: 116560 -88.5416 56.3509 -10.0728 -11.3713 22.8326 107.227 -98.3947 54.9141 -53.4861 GPRESSURE: 116560 -23.522 -3.88766 -38.3184 8.52056 -1.03297 138.734 -113.215 49.868 -0.590519 PRESSAVG: 116560 5.05241 -8.59694 -62.2336 13.1348 -40.8972 45.8371 -119.973 9.17093 76.3974 GPRESSAVG: 116560 -0.0136714 -21.7272 -67.966 26.2712 -42.4132 46.0588 -112.298 4.03228 82.566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116560 CPU: 305.353, 0.0025591/step Wall: 305.353, 0.0025591/step, 0.000312778 hours remaining, 206.425781 MB of memory in use. ENERGY: 116560 562.3248 1631.8056 1842.1732 93.1753 -227267.9895 20916.0081 108.7904 0.0000 28698.0505 -173415.6617 248.4412 -202113.7122 -173329.9472 248.7585 -39.7317 -8.3818 541771.9174 13.5175 13.3797 PRESSURE: 116600 -221.568 -127.924 -145.778 -254.293 -10.5888 148.431 -263.458 65.9954 -77.7388 GPRESSURE: 116600 -147.82 -127.494 -143.944 -195.213 17.768 112.806 -271.406 52.0318 -74.0475 PRESSAVG: 116600 -42.8311 22.4048 -53.8238 -80.7785 148.619 154.878 -161.202 71.9944 -25.4388 GPRESSAVG: 116600 -37.8757 25.1523 -50.8064 -83.1166 150.219 150.833 -157.733 77.4554 -31.8193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116600 CPU: 305.456, 0.00255591/step Wall: 305.456, 0.00255591/step, 0.00028399 hours remaining, 206.425781 MB of memory in use. ENERGY: 116600 558.3997 1645.2964 1833.7386 92.4604 -227346.9390 20905.0842 111.6430 0.0000 28818.2247 -173382.0920 249.4816 -202200.3167 -173301.0457 248.9775 -103.2985 -68.0332 542574.0082 26.7830 26.8414 PRESSURE: 116640 189.792 -16.754 -9.79193 -83.7276 141.096 69.7433 -64.2482 18.9711 231.153 GPRESSURE: 116640 225.327 -52.6279 -37.1718 -67.8014 165.394 126.22 -42.915 -15.4757 257.788 PRESSAVG: 116640 43.2255 21.9613 34.1396 -81.714 48.3705 61.6034 -54.5239 -0.770767 -21.5954 GPRESSAVG: 116640 46.6905 25.7161 43.2932 -89.5983 40.8436 67.891 -68.7659 -14.0145 -17.6656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116640 CPU: 305.558, 0.00255774/step Wall: 305.558, 0.00255774/step, 0.000255774 hours remaining, 206.425781 MB of memory in use. ENERGY: 116640 495.8300 1677.2816 1848.5803 100.0786 -227456.0841 21152.9184 100.3028 0.0000 28688.8613 -173392.2311 248.3617 -202081.0924 -173317.8829 249.4046 187.3470 216.1694 541452.8974 23.3336 23.2895 PRESSURE: 116680 168.654 -3.08969 -74.0648 -73.0901 79.2509 181.835 -97.4338 135.709 11.929 GPRESSURE: 116680 180.441 -60.2712 -83.1587 -60.5671 152.593 212.708 -46.9331 92.2829 31.528 PRESSAVG: 116680 82.5766 -8.6921 9.13049 -80.0505 113.103 40.7533 -24.8327 -9.00719 -128.607 GPRESSAVG: 116680 82.1196 -6.77242 -2.11502 -69.6832 119.079 38.9858 -18.0005 -1.99807 -134.144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116680 CPU: 305.66, 0.00254459/step Wall: 305.66, 0.00254459/step, 0.000226186 hours remaining, 206.425781 MB of memory in use. ENERGY: 116680 555.8942 1650.6336 1844.2402 83.6971 -227793.7413 21256.8194 107.1209 0.0000 28936.9399 -173358.3959 250.5093 -202295.3358 -173282.6496 249.7163 86.6113 121.5207 541674.8169 22.3576 22.3513 PRESSURE: 116720 -310.486 32.7038 -212.843 30.9423 -126.83 -145.646 -257.644 -174.089 124.621 GPRESSURE: 116720 -249.577 66.2507 -274.972 -13.8867 -90.4596 -80.1821 -188.623 -207.343 133.306 PRESSAVG: 116720 -148.094 38.161 -64.8083 1.90268 -55.3909 -10.6049 -97.915 -51.1474 140.407 GPRESSAVG: 116720 -144.924 46.0754 -59.6274 -15.6099 -55.727 -9.47771 -108.395 -43.5882 138.201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116720 CPU: 305.763, 0.00257061/step Wall: 305.763, 0.00257061/step, 0.000199936 hours remaining, 206.425781 MB of memory in use. ENERGY: 116720 553.4491 1651.9342 1848.1256 86.7198 -227407.6076 20980.1637 106.9872 0.0000 28863.3411 -173316.8870 249.8722 -202180.2281 -173225.8241 249.7075 -104.2317 -68.9104 542939.6237 -21.0258 -20.8167 PRESSURE: 116760 -86.5635 89.1011 47.6849 184.383 -249.914 -98.1498 14.2338 -77.5866 -68.8821 GPRESSURE: 116760 -19.7785 77.561 26.2819 219.25 -241.984 -73.6312 -93.0671 -80.2972 -28.5868 PRESSAVG: 116760 34.3691 72.4772 -78.4355 122.368 -121.589 -65.2174 -125.863 -66.5263 67.7741 GPRESSAVG: 116760 28.363 63.336 -77.0791 137.794 -121.214 -68.0131 -119.942 -64.8277 73.2746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116760 CPU: 305.865, 0.00255454/step Wall: 305.865, 0.00255454/step, 0.000170303 hours remaining, 206.425781 MB of memory in use. ENERGY: 116760 545.8617 1635.0088 1862.8461 87.7849 -227278.7179 20985.5673 109.6714 0.0000 28825.1116 -173226.8662 249.5412 -202051.9778 -173151.9209 250.0431 -135.1199 -96.7830 542880.3928 -6.4819 -6.5253 PRESSURE: 116800 -166.276 -110.519 -44.421 -40.4055 103.216 131.639 -142.302 153.373 177.336 GPRESSURE: 116800 -80.1663 -59.1072 -29.765 -36.9089 73.3592 114.543 -143.242 178.213 227.84 PRESSAVG: 116800 17.9554 -19.7574 8.70617 75.2636 -27.3541 28.8021 -60.2778 51.6914 -8.69929 GPRESSAVG: 116800 18.7274 -20.4265 15.5198 73.3142 -31.0703 36.9974 -67.4163 43.0592 -4.66691 TIMING: 116800 CPU: 305.967, 0.00255748/step Wall: 305.967, 0.00255748/step, 0.000142082 hours remaining, 206.425781 MB of memory 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 536.9058 1631.2108 1843.8678 89.6839 -227475.4105 21227.2309 106.4740 0.0000 28880.3015 -173159.7357 250.0190 -202040.0372 -173080.5051 249.5198 38.0924 73.6777 543052.0956 -6.0327 -5.6699 PRESSURE: 116840 -178.662 147.154 -34.7392 191.29 -10.5081 76.7656 -60.405 122.697 -73.8877 GPRESSURE: 116840 -144.984 205.19 -24.6776 172.766 47.4658 174.201 -17.342 63.1232 -57.8538 PRESSAVG: 116840 -110.93 -18.2382 4.17962 40.9023 -1.11663 68.2805 -61.7367 101.159 100.913 GPRESSAVG: 116840 -108.389 -17.2018 -5.61733 37.3214 -1.39808 71.5488 -53.5094 95.2182 98.1517 TIMING: 116840 CPU: 306.069, 0.00255158/step Wall: 306.069, 0.00255158/step, 0.000113404 hours remaining, 206.550781 MB of memory in use. ENERGY: 116840 545.6774 1652.5842 1855.4979 97.1122 -227593.3216 21112.2754 113.3209 0.0000 28998.6659 -173218.1878 251.0437 -202216.8536 -173133.6662 250.7681 -87.6861 -51.7907 543344.4779 -3.7110 -3.8785 PRESSURE: 116880 28.7205 11.2043 -88.8082 -32.7492 310.442 11.6401 55.5538 58.8648 -244.939 GPRESSURE: 116880 96.9032 27.3124 -29.3586 -20.3209 314.549 -34.453 -16.8417 69.9033 -199.3 PRESSAVG: 116880 115.975 -8.48697 11.9747 -11.0327 20.154 -4.69433 71.0719 45.0211 -104.479 GPRESSAVG: 116880 113.974 -3.32587 17.7579 -11.849 22.2468 -11.4465 66.8028 54.0087 -105.329 TIMING: 116880 CPU: 306.172, 0.00256332/step Wall: 306.172, 0.00256332/step, 8.5444e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 116880 540.8567 1666.3855 1836.1148 98.1317 -227381.1290 21170.1813 105.6836 0.0000 28735.9998 -173227.7755 248.7698 -201963.7754 -173145.4093 250.2309 31.4081 70.7172 543427.0771 10.5499 10.2972 PRESSURE: 116920 -9.16757 -200.203 74.4752 -289.341 -185.306 0.961942 225.801 89.0975 -156.767 GPRESSURE: 116920 -4.04029 -131.561 52.9311 -335.358 -185.212 -21.3257 159.042 108.627 -60.8735 PRESSAVG: 116920 60.777 -48.7293 -22.1302 -112.225 79.6833 -14.8956 142.336 45.9831 -107.133 GPRESSAVG: 116920 57.4602 -45.157 -28.917 -115.232 79.1522 -10.6459 142.728 43.014 -104.4 TIMING: 116920 CPU: 306.274, 0.00256435/step Wall: 306.274, 0.00256435/step, 5.69855e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 116920 517.7967 1681.3188 1841.7803 81.9691 -227135.4494 20848.1891 103.1420 0.0000 28880.9667 -173180.2870 250.0247 -202061.2536 -173087.8178 250.2922 -117.0800 -83.3754 543665.0077 11.1091 10.7376 PRESSURE: 116960 -9.85451 104.31 3.57537 59.5527 -0.508339 62.7779 88.1966 136.313 -95.5095 GPRESSURE: 116960 66.6159 76.7049 -20.5216 33.6786 -7.02362 -6.79607 80.348 140.031 -47.0201 PRESSAVG: 116960 126.481 9.59001 69.3783 -61.9452 -129.078 109.259 202.803 199.464 -46.7222 GPRESSAVG: 116960 127.146 -2.01799 68.5709 -62.9297 -127.573 112.037 205.013 201.035 -48.6473 TIMING: 116960 CPU: 306.377, 0.00256666/step Wall: 306.377, 0.00256666/step, 2.85185e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 116960 555.6690 1658.5443 1862.4894 82.8169 -227058.7967 20923.8523 100.2131 0.0000 28726.1330 -173149.0787 248.6843 -201875.2117 -173070.7696 249.7640 -35.2908 4.1907 543542.4763 -16.4397 -16.3579 PRESSURE: 117000 277.605 -171.666 -97.3286 -162.303 -22.6515 -46.3355 -95.1468 -49.425 81.3639 GPRESSURE: 117000 276.346 -125.707 -67.4925 -149.214 25.2435 -43.0696 -75.6175 -28.1963 134.642 PRESSAVG: 117000 103.557 -64.6027 -43.994 -72.5494 -2.39868 -32.692 -6.7718 -0.108149 -50.0078 GPRESSAVG: 117000 106.201 -57.2405 -39.9762 -75.8167 -2.92616 -39.7736 -5.4253 1.03903 -51.1764 TIMING: 117000 CPU: 306.481, 0.00260592/step Wall: 306.481, 0.00260593/step, 0 hours remaining, 206.550781 MB of memory in use. ENERGY: 117000 500.6536 1639.1835 1857.8825 88.9345 -227259.3746 21024.4905 101.7595 0.0000 28964.3956 -173082.0749 250.7470 -202046.4705 -172996.4724 250.1985 112.1059 145.4106 544326.1440 17.0502 17.3661 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 275.242 -172.2 -95.1387 -162.838 -25.6415 -47.85 -92.9565 -50.9396 82.6628 GPRESSURE: 117000 277.006 -126.078 -67.996 -149.584 24.6356 -42.9226 -76.1206 -28.0493 135.56 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 117000 500.6536 1639.1835 1857.8825 88.9345 -227259.3752 21024.4904 101.7595 0.0000 28963.5348 -173082.9364 250.7395 -202046.4712 -173002.2191 250.7395 110.7545 145.7338 544326.1440 110.7545 145.7338 PRESSURE: 117040 55.1305 61.9015 33.425 186.387 -115.486 -28.8155 22.4479 -67.3087 2.07624 GPRESSURE: 117040 27.7048 42.0496 -6.86887 210.947 -33.5857 -28.8282 -46.0416 13.6381 63.8956 PRESSAVG: 117040 112.536 -3.08768 -104.074 72.3987 1.83633 -30.3012 -108.628 -49.6371 -73.4073 GPRESSAVG: 117040 115.226 -16.9522 -115.269 85.8427 4.72046 -30.1054 -106.9 -48.8931 -79.634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117040 CPU: 306.609, 0.00258049/step Wall: 306.609, 0.00258049/step, 0.00040141 hours remaining, 206.550781 MB of memory in use. ENERGY: 117040 526.6662 1606.2434 1850.6174 84.9299 -227215.4367 21057.7149 103.1911 0.0000 28925.6965 -173060.3773 250.4120 -201986.0738 -172978.6295 250.2723 -19.4263 19.3383 545187.6316 13.6550 13.4374 PRESSURE: 117080 163.958 -88.4372 -155.834 -76.5652 -99.5062 112.055 -155.116 36.9454 -114.027 GPRESSURE: 117080 167.04 -87.7408 -225.222 -67.9655 -44.3753 134.074 -98.865 115.644 -72.1572 PRESSAVG: 117080 84.425 -52.4412 -28.8463 33.386 -12.5827 21.7292 -39.7842 -41.8844 -113.139 GPRESSAVG: 117080 76.7158 -47.5284 -16.929 21.7669 -14.59 15.6785 -46.3237 -38.6137 -103.351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117080 CPU: 306.712, 0.00256595/step Wall: 306.712, 0.00256595/step, 0.000370638 hours remaining, 206.550781 MB of memory in use. ENERGY: 117080 562.0473 1606.2511 1856.3411 88.0593 -227286.3912 21191.1639 101.2359 0.0000 28825.3102 -173055.9825 249.5429 -201881.2927 -172978.5855 250.2873 -16.5250 16.8358 545100.1894 -13.7657 -13.7418 PRESSURE: 117120 257.074 -49.8802 -12.5139 -127 19.0632 53.7877 5.07368 -59.5955 310.495 GPRESSURE: 117120 262.279 -35.8858 -13.8063 -139.746 71.9177 -8.74188 -0.628351 -33.8473 348.103 PRESSAVG: 117120 33.78 9.47473 88.1984 -42.9736 -84.4989 133.918 102.215 28.9629 -0.207586 GPRESSAVG: 117120 35.3229 7.01404 89.608 -31.3454 -83.8992 136.24 97.3596 25.195 -2.91048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117120 CPU: 306.814, 0.00256252/step Wall: 306.814, 0.00256252/step, 0.000341669 hours remaining, 206.550781 MB of memory in use. ENERGY: 117120 522.6496 1625.5977 1845.7571 84.7657 -227815.1890 21529.8329 104.5442 0.0000 29089.6012 -173012.4406 251.8309 -202102.0419 -172928.0782 249.8248 195.5440 227.4329 543860.4810 -16.9755 -17.1623 PRESSURE: 117160 -167.14 -107.691 80.6624 -205.147 -101.598 240.784 120.855 136.448 -55.5819 GPRESSURE: 117160 -169.045 -121.816 -8.50484 -164.218 10.8256 266.772 146.835 128.068 -58.4308 PRESSAVG: 117160 -51.5351 -91.7148 30.8428 -164.147 26.59 -22.7248 59.7627 -130.914 0.00570406 GPRESSAVG: 117160 -49.2957 -91.5336 26.5529 -164.902 26.3972 -26.5954 66.5043 -132.195 -1.63724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117160 CPU: 306.917, 0.00257272/step Wall: 306.917, 0.00257272/step, 0.000314444 hours remaining, 206.550781 MB of memory in use. ENERGY: 117160 517.8658 1624.9951 1845.5726 87.7436 -227213.9152 21099.9081 102.4282 0.0000 28954.4492 -172980.9527 250.6609 -201935.4019 -172899.0414 250.5344 -108.1064 -72.2167 545142.1269 -8.3132 -8.1786 PRESSURE: 117200 -154.553 91.0504 12.943 -28.3005 -128.063 -118.78 50.1659 -190.668 -27.8218 GPRESSURE: 117200 -167.344 24.6253 10.657 -22.4379 -47.4958 -82.3603 105.098 -208.762 8.1908 PRESSAVG: 117200 -27.6522 35.0516 98.9701 -79.2511 53.634 11.9999 148.918 -73.5746 71.2148 GPRESSAVG: 117200 -29.0407 42.4133 104.352 -89.4658 54.217 18.2944 155.192 -75.6684 72.9044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117200 CPU: 307.02, 0.00257691/step Wall: 307.02, 0.00257691/step, 0.000286324 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117200 568.2809 1611.5740 1856.9303 89.7668 -227381.8762 21195.4633 106.6801 0.0000 28963.3650 -172989.8158 250.7381 -201953.1808 -172906.6488 250.8924 -103.4795 -68.8829 544367.3042 32.3989 32.6936 PRESSURE: 117240 120.49 55.7102 -81.3939 -43.6992 222.029 -15.2494 -67.6587 -13.5937 328.996 GPRESSURE: 117240 225.612 25.2114 -49.8065 -68.2458 201.465 -31.4798 -85.2736 2.60211 349.471 PRESSAVG: 117240 -88.6587 77.441 -44.1631 -34.8256 -36.9803 -109.949 -22.7152 -145.508 -12.2954 GPRESSAVG: 117240 -85.4861 74.2276 -45.1998 -30.235 -41.5024 -111.632 -36.2552 -142.204 -10.004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117240 CPU: 307.123, 0.0025647/step Wall: 307.123, 0.0025647/step, 0.00025647 hours remaining, 206.550781 MB of memory in use. ENERGY: 117240 539.2375 1653.2508 1838.1346 81.2032 -227473.3541 21406.1709 109.2370 0.0000 28912.9834 -172933.1367 250.3019 -201846.1202 -172857.2793 250.8953 223.8386 258.8496 543928.8838 -45.9781 -45.6642 PRESSURE: 117280 -66.5353 36.1685 85.6911 -39.7602 151.038 -70.1185 -8.11892 -31.1721 -101.438 GPRESSURE: 117280 -13.0765 76.0383 84.8781 -48.4129 161.582 -2.02386 33.0716 -84.3213 -57.2589 PRESSAVG: 117280 22.3078 -9.14732 -11.4657 -93.7747 48.7277 7.84226 -51.7076 29.7921 72.4654 GPRESSAVG: 117280 25.9455 -9.32532 -20.1977 -92.3717 49.3936 7.96231 -42.2885 24.651 68.8708 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117280 CPU: 307.225, 0.00255922/step Wall: 307.225, 0.00255922/step, 0.000227486 hours remaining, 206.550781 MB of memory in use. ENERGY: 117280 526.1322 1674.0623 1828.5519 77.2158 -227101.9786 20943.7640 110.7157 0.0000 28987.4389 -172954.0979 250.9465 -201941.5367 -172868.1159 251.0431 -5.6450 30.4154 544694.4958 47.8336 48.0700 PRESSURE: 117320 -7.71819 -114.329 57.5933 -198.846 -271.871 -136.513 -24.2101 -109.915 283.522 GPRESSURE: 117320 17.2597 -60.0606 37.5193 -280.881 -218.221 -34.0196 5.92971 -96.9176 296.519 PRESSAVG: 117320 33.153 14.5727 31.0091 -52.7503 -146.334 -96.55 -60.4843 -54.6482 108.328 GPRESSAVG: 117320 32.1178 8.5168 39.0434 -52.3028 -138.598 -90.3162 -53.8908 -59.1852 102.359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117320 CPU: 307.327, 0.0025577/step Wall: 307.327, 0.0025577/step, 0.000198932 hours remaining, 206.550781 MB of memory in use. ENERGY: 117320 542.2106 1644.8594 1830.5329 90.5721 -226928.2648 21022.5579 104.4225 0.0000 28753.3235 -172939.7860 248.9197 -201693.1095 -172857.5462 250.8823 1.3111 31.8527 544528.4245 -1.6176 -1.3735 PRESSURE: 117360 120.128 -60.3971 -28.2024 -127.186 225.129 -48.4297 -65.0038 2.21043 61.0319 GPRESSURE: 117360 222.625 -75.8012 -17.3069 -156.325 179.686 -49.0535 -93.9967 -7.02302 104.7 PRESSAVG: 117360 59.6621 -169.158 110.914 -241.001 -44.6457 -114.873 51.023 -78.0692 45.1145 GPRESSAVG: 117360 56.8874 -158.038 119.71 -246.237 -47.635 -114.45 40.1415 -66.8791 50.4092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117360 CPU: 307.43, 0.00256185/step Wall: 307.43, 0.00256185/step, 0.00017079 hours remaining, 206.550781 MB of memory in use. ENERGY: 117360 516.6620 1611.4315 1857.4927 91.6050 -227167.2389 21133.6160 95.6357 0.0000 28848.3174 -173012.4786 249.7421 -201860.7959 -172931.7740 249.5233 135.4296 169.0037 543341.4997 20.0436 19.8872 PRESSURE: 117400 -202.519 -267.458 65.5632 -274.53 -170.064 -87.7127 16.4098 -31.4536 -242.276 GPRESSURE: 117400 -183.574 -296.731 -32.9065 -262.021 -109.125 -75.9463 46.1164 21.3192 -223.725 PRESSAVG: 117400 0.883449 -98.1537 16.2103 -131.461 -46.12 -69.3444 -18.0604 -10.525 15.7873 GPRESSAVG: 117400 -0.0881963 -110.788 3.62764 -124.928 -44.4843 -77.3031 -13.6264 -10.1418 14.6161 TIMING: 117400 CPU: 307.532, 0.00255344/step Wall: 307.532, 0.00255345/step, 0.000141858 hours remaining, 206.550781 MB of memory in use. ENERGY: 117400 556.5305 1627.0899 1866.2061 91.2301 -226591.9620 20552.5140 94.9862 0.0000 28845.6611 -172957.7441 249.7191 -201803.4052 -172877.1109 249.5129 -204.9531 -172.1415 544636.7951 -9.8164 -9.9855 PRESSURE: 117440 -35.0358 66.718 291.694 60.8387 -166.603 -76.682 209.525 -32.7651 -323.127 GPRESSURE: 117440 2.46501 21.4424 344.473 0.412508 -140.541 -101.875 185.349 -39.3422 -273.248 PRESSAVG: 117440 -41.9586 -60.2307 89.9617 -63.2328 -42.1857 -80.068 21.7922 -29.6611 -15.3668 GPRESSAVG: 117440 -36.4 -51.9977 95.8865 -67.2329 -46.7733 -84.8565 12.8397 -30.0981 -15.6368 TIMING: 117440 CPU: 307.634, 0.00255776/step Wall: 307.634, 0.00255776/step, 0.000113678 hours remaining, 206.550781 MB of memory in use. ENERGY: 117440 532.2126 1627.1047 1854.7913 85.6345 -226985.1100 20815.1556 101.1256 0.0000 29021.6434 -172947.4423 251.2426 -201969.0857 -172863.2880 251.1688 -174.9221 -137.1080 544611.1270 -33.1704 -32.9367 PRESSURE: 117480 -443.571 -54.6037 101.639 -11.2725 -66.5479 25.6628 28.8663 32.5908 -186.717 GPRESSURE: 117480 -381.615 -23.1329 116.688 18.3987 -68.0989 103.941 -106.666 38.4559 -148.988 PRESSAVG: 117480 -29.798 -86.6885 62.1103 -71.3452 -2.09107 -35.3785 -16.8101 -11.2644 -43.9939 GPRESSAVG: 117480 -32.1909 -85.793 59.6291 -70.0807 -2.36254 -26.0811 -12.1153 -15.1197 -40.9096 TIMING: 117480 CPU: 307.737, 0.00256103/step Wall: 307.737, 0.00256103/step, 8.53676e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 117480 563.9326 1593.5136 1873.7559 102.5791 -226978.1955 20888.2386 104.9563 0.0000 28937.1033 -172914.1160 250.5107 -201851.2194 -172829.2142 250.5801 -232.2785 -199.5672 544367.8435 -25.2943 -25.1544 PRESSURE: 117520 140.252 -27.5436 -18.8238 5.26412 150.358 8.38094 -77.9054 9.02896 54.0121 GPRESSURE: 117520 153.346 -67.4454 -14.6915 37.2547 194.715 -3.2942 -21.9681 -1.79156 98.0399 PRESSAVG: 117520 50.799 -84.0752 4.23556 -44.047 26.7641 3.15535 -61.0916 6.17377 -115.69 GPRESSAVG: 117520 44.62 -89.4913 13.1925 -40.9052 31.7674 2.83989 -59.048 4.60816 -114.165 TIMING: 117520 CPU: 307.839, 0.00255028/step Wall: 307.839, 0.00255028/step, 5.66728e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 117520 565.9984 1628.2941 1841.4332 95.8509 -227183.8859 21132.2720 102.3060 0.0000 28899.4491 -172918.2822 250.1848 -201817.7313 -172839.6076 250.8920 114.8738 148.7001 543441.8811 -12.7089 -12.5925 PRESSURE: 117560 326.423 -164.923 37.1122 -165.2 389.127 -21.0881 -10.6343 -7.48006 88.6978 GPRESSURE: 117560 335.564 -121.629 -61.3218 -151.005 464.154 1.71108 33.9262 139.765 98.9006 PRESSAVG: 117560 -68.7794 -88.5361 14.2294 -73.5736 70.3775 -87.2372 -34.0832 -81.1293 12.3312 GPRESSAVG: 117560 -60.2281 -87.4153 11.5435 -70.2175 67.2516 -95.1884 -32.3426 -78.6497 6.65431 TIMING: 117560 CPU: 307.941, 0.00255073/step Wall: 307.941, 0.00255073/step, 2.83415e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 117560 513.6379 1667.7180 1862.4820 92.9113 -227172.3887 21170.2720 105.1623 0.0000 28870.4961 -172889.7091 249.9341 -201760.2052 -172813.6374 250.3237 268.0826 299.5395 542196.9186 4.6431 4.5593 PRESSURE: 117600 -206.561 -55.6342 35.6906 26.5147 -7.5912 -109.143 -88.8096 -73.3395 164.464 GPRESSURE: 117600 -201.967 1.16302 40.2104 -28.6484 -11.6088 -29.5512 -78.2015 -73.2578 266.297 PRESSAVG: 117600 61.8849 -117.772 69.5689 -83.5054 -57.0096 40.5723 -18.264 64.8545 91.9641 GPRESSAVG: 117600 58.0976 -117.198 61.9698 -89.1299 -52.4056 43.433 -17.1186 69.4824 91.0027 TIMING: 117600 CPU: 308.042, 0.00254135/step Wall: 308.042, 0.00254135/step, 0 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117600 534.7442 1591.8367 1861.4245 88.4592 -227035.7574 20924.1315 99.0601 0.0000 29057.4891 -172878.6121 251.5529 -201936.1011 -172791.8857 249.5869 -16.5627 17.5737 543302.5218 32.2798 32.2316 TCL: Setting parameter langevintemp to 255 TCL: Setting parameter langevinpistontemp to 255 TCL: Running for 600 steps PRESSURE: 117600 -205.989 -54.2436 30.6134 27.9056 -4.50763 -106.89 -93.8867 -71.0862 163.9 GPRESSURE: 117600 -201.957 1.12752 40.2652 -28.6835 -12.0396 -29.5566 -78.1466 -73.2631 267.063 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 534.7442 1591.8367 1861.4245 88.4592 -227035.7572 20924.1315 99.0601 0.0000 29056.6062 -172879.4947 251.5453 -201936.1009 -172795.8324 251.5453 -15.5321 17.6887 543302.5218 -15.5321 17.6887 PRESSURE: 117640 -50.7898 27.6585 1.97422 119.694 -202.567 126.104 -176.588 141.421 205.066 GPRESSURE: 117640 -8.06351 -60.0509 -31.6985 183.18 -171.827 128.724 -113.447 137.076 227.294 PRESSAVG: 117640 -121.736 -59.6262 61.1437 30.0548 -23.6728 -28.9932 -94.3714 -4.74738 150.021 GPRESSAVG: 117640 -121.498 -53.8379 66.7222 25.6211 -21.6164 -36.5213 -99.6253 -4.19812 147.062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117640 CPU: 308.151, 0.0025595/step Wall: 308.151, 0.0025595/step, 0.000398145 hours remaining, 206.550781 MB of memory in use. ENERGY: 117640 549.5845 1634.1043 1845.5830 85.0384 -226700.0919 20707.9301 115.4226 0.0000 28904.7752 -172857.6536 250.2309 -201762.4289 -172782.6727 250.3878 -16.0969 15.8011 543008.7044 1.5374 1.3158 PRESSURE: 117680 -480.669 16.4156 190.679 83.626 -308.339 79.2663 86.4903 48.3232 -398.452 GPRESSURE: 117680 -418.375 134.113 156.608 12.2423 -304.539 47.9904 63.0656 60.4571 -361.701 PRESSAVG: 117680 -188.997 52.0049 79.2028 144.711 -45.6928 47.1255 -63.4275 37.2504 125.269 GPRESSAVG: 117680 -187.417 48.4871 85.3863 157.038 -54.3533 53.4773 -56.9393 37.1522 132.125 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117680 CPU: 308.253, 0.0025629/step Wall: 308.253, 0.0025629/step, 0.000370196 hours remaining, 206.550781 MB of memory in use. ENERGY: 117680 556.0479 1613.4537 1852.7129 94.4346 -226336.0783 20392.1013 110.6314 0.0000 28853.8942 -172862.8023 249.7904 -201716.6965 -172781.6144 249.8957 -395.8202 -361.5382 543795.4428 -36.4736 -36.5483 PRESSURE: 117720 -141.461 36.3168 108.405 87.6141 219.593 79.9591 23.4854 83.4692 40.8911 GPRESSURE: 117720 -104.608 114.189 90.9672 45.5862 263.886 130.034 -80.095 109.794 55.4745 PRESSAVG: 117720 -61.0366 28.2347 198.21 86.6106 56.583 17.1033 115.766 2.13051 63.0323 GPRESSAVG: 117720 -62.4917 32.4962 183.102 75.6435 60.0202 26.3671 111.965 5.05404 61.459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117720 CPU: 308.356, 0.00257181/step Wall: 308.356, 0.00257181/step, 0.000342909 hours remaining, 206.550781 MB of memory in use. ENERGY: 117720 565.3494 1625.3880 1861.4536 85.7191 -227178.9791 21142.1841 102.2499 0.0000 28949.2151 -172847.4199 250.6156 -201796.6350 -172764.1854 250.6057 39.6746 71.5840 542900.2029 19.5262 19.6625 PRESSURE: 117760 86.4104 136.191 22.8714 129.666 -155.468 -142.19 -61.5134 -114.825 -241.49 GPRESSURE: 117760 76.4503 10.2279 29.3423 202.296 -116.883 -168.195 -106.371 -161.646 -164.394 PRESSAVG: 117760 65.1101 -48.6928 26.0339 -2.54419 45.2649 3.25432 -67.6644 24.4646 -69.039 GPRESSAVG: 117760 68.0046 -53.3167 36.386 2.21682 42.8615 -3.21484 -67.7136 12.8367 -70.4966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117760 CPU: 308.459, 0.0025654/step Wall: 308.459, 0.0025654/step, 0.000313549 hours remaining, 206.550781 MB of memory in use. ENERGY: 117760 568.0463 1662.0594 1837.7671 92.3477 -227151.8266 20962.1613 101.0726 0.0000 29121.6006 -172806.7715 252.1079 -201928.3721 -172717.9707 251.1298 -103.5158 -68.2755 542906.9007 13.7787 13.4565 PRESSURE: 117800 -95.5751 139.322 147.092 36.3304 -146.971 -136.893 49.2476 -121.882 -18.6676 GPRESSURE: 117800 -71.107 146.976 125.503 4.7643 -113.375 -150.281 42.0801 -110.552 12.234 PRESSAVG: 117800 80.6105 91.366 0.872466 17.1137 -74.3484 -61.2356 -92.8316 -44.1841 -40.5466 GPRESSAVG: 117800 76.7229 86.4929 -1.82363 16.6768 -70.5255 -62.4464 -92.5985 -39.288 -41.3928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117800 CPU: 308.561, 0.00256486/step Wall: 308.561, 0.00256486/step, 0.000284984 hours remaining, 206.550781 MB of memory in use. ENERGY: 117800 507.8669 1641.3178 1865.3146 91.4626 -226664.7662 20734.2788 108.4476 0.0000 28906.7400 -172809.3378 250.2479 -201716.0778 -172726.1251 250.7681 -87.0711 -57.4161 543416.8250 -11.4282 -11.7318 PRESSURE: 117840 297.766 -47.4875 154.457 -227.528 -11.414 -90.9713 73.3452 -53.7786 127.772 GPRESSURE: 117840 309.919 -45.5765 150.744 -253.037 53.8626 -92.7086 20.8874 -26.3369 139.043 PRESSAVG: 117840 106.977 34.6294 70.5644 -112.896 -47.0805 -102.703 -28.9056 -81.1603 -23.8473 GPRESSAVG: 117840 102.332 34.5736 71.5394 -110.306 -44.6085 -97.2247 -29.1328 -79.6376 -22.3649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117840 CPU: 308.664, 0.00256377/step Wall: 308.664, 0.00256377/step, 0.000256377 hours remaining, 206.550781 MB of memory in use. ENERGY: 117840 557.2543 1692.3015 1853.2470 109.5208 -227378.5390 21176.1973 109.3915 0.0000 29164.4152 -172716.2115 252.4786 -201880.6267 -172638.5058 251.5154 138.0413 167.6083 542347.7286 12.0163 11.7863 PRESSURE: 117880 -14.4324 154.028 55.3392 60.2191 -317.795 -81.4992 51.157 -48.3726 -21.8972 GPRESSURE: 117880 37.8533 72.5612 2.84908 127.04 -289.652 -146.089 69.8134 28.4838 3.38948 PRESSAVG: 117880 14.4 35.6458 78.0217 -92.6412 -34.2897 -52.4193 40.8358 -12.4435 92.8166 GPRESSAVG: 117880 19.7396 48.5146 73.9484 -105.132 -36.0948 -58.0898 41.6319 -13.8307 90.0133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117880 CPU: 308.766, 0.00256275/step Wall: 308.766, 0.00256276/step, 0.0002278 hours remaining, 206.550781 MB of memory in use. ENERGY: 117880 563.3349 1647.8274 1844.5605 90.7347 -227124.4230 21012.0616 106.0454 0.0000 29156.9421 -172702.9164 252.4139 -201859.8585 -172624.6125 252.5812 -118.0416 -82.8031 543632.2608 24.3090 24.5527 PRESSURE: 117920 -293.071 -21.7193 -25.923 -67.9526 -49.5888 -46.9833 70.6415 -52.2737 -120.921 GPRESSURE: 117920 -276.38 21.4226 16.4723 -79.6436 25.7674 -29.4412 68.0801 0.770068 -103.114 PRESSAVG: 117920 13.8422 80.1403 16.3251 6.03547 -118.813 -53.3965 59.6514 -34.9146 18.1289 GPRESSAVG: 117920 14.0944 79.5478 21.3474 13.3538 -121.016 -54.4598 59.2336 -41.0498 19.828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117920 CPU: 308.869, 0.0025596/step Wall: 308.869, 0.0025596/step, 0.00019908 hours remaining, 206.550781 MB of memory in use. ENERGY: 117920 554.0838 1607.8709 1847.3479 92.8628 -226558.9774 20792.4402 105.3759 0.0000 28953.7469 -172605.2491 250.6548 -201558.9960 -172519.9419 251.5955 -154.5268 -117.9086 544635.4752 -28.9473 -29.0311 PRESSURE: 117960 -79.5798 3.78859 -71.1676 19.591 37.781 -52.9572 52.5231 -152.394 -206.887 GPRESSURE: 117960 -65.4706 -8.91283 -140.301 71.5121 80.7917 -86.1139 27.9118 -192.706 -152.097 PRESSAVG: 117960 44.3298 -38.5594 29.6051 -43.0052 18.1235 -25.9931 145.787 -83.1385 -96.7074 GPRESSAVG: 117960 44.3435 -36.5399 28.2711 -48.0968 19.2018 -25.2043 145.65 -83.3276 -98.3123 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117960 CPU: 308.971, 0.00256585/step Wall: 308.971, 0.00256585/step, 0.000171056 hours remaining, 206.550781 MB of memory in use. ENERGY: 117960 564.7477 1640.6551 1843.3242 100.4277 -226803.3564 20845.2650 105.3699 0.0000 29090.6050 -172612.9618 251.8396 -201703.5668 -172535.4687 251.4565 -82.8953 -45.5921 544205.1542 -11.4181 -11.5890 PRESSURE: 118000 -67.6987 121.942 -45.1634 157.079 136.287 -7.3707 21.6018 -80.2088 98.6673 GPRESSURE: 118000 -75.015 121.874 -82.1241 213.074 180.025 -36.9389 25.2633 -41.7131 170.494 PRESSAVG: 118000 -197.702 -113.337 14.474 -96.9106 136.395 3.62816 110.895 -89.1963 4.72696 GPRESSAVG: 118000 -197.439 -119.591 11.4949 -93.4295 134.398 0.701056 109.442 -79.0322 5.35836 TIMING: 118000 CPU: 309.075, 0.00260005/step Wall: 309.075, 0.00260005/step, 0.000144447 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118000 565.6250 1637.8462 1849.0527 82.8067 -226906.6915 21054.5153 105.9899 0.0000 28982.8544 -172628.0014 250.9068 -201610.8558 -172547.7627 251.2917 55.7518 91.8345 543356.0217 -18.8602 -19.2275 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 -73.98 -40.2696 9.43023 -12.2347 -164.975 53.0492 -6.91536 -10.2538 -224.419 GPRESSURE: 118040 -53.3717 -3.2769 -31.8539 63.6669 -86.7885 46.9711 -16.1887 26.3681 -209.517 PRESSAVG: 118040 -60.213 -11.682 97.0635 16.3767 166.891 83.7544 114.85 19.9089 -51.4813 GPRESSAVG: 118040 -63.2792 -17.3045 102.733 25.8707 164.369 88.955 117.39 2.45981 -46.1083 TIMING: 118040 CPU: 309.232, 0.00390595/step Wall: 309.232, 0.00390595/step, 0.000173598 hours remaining, 206.550781 MB of memory in use. ENERGY: 118040 575.7775 1672.0734 1825.3798 89.9792 -227093.1456 20944.6011 105.1225 0.0000 29243.4552 -172636.7568 253.1628 -201880.2120 -172559.1977 251.8232 -154.4581 -116.5590 542726.9621 18.3990 18.3271 PRESSURE: 118080 -15.6395 -11.8217 95.4363 28.2654 35.9526 -9.37456 66.6894 -91.5119 200.29 GPRESSURE: 118080 25.7785 -45.8325 90.7929 25.6907 87.6649 -130.322 60.526 -4.60871 207.291 PRESSAVG: 118080 17.9462 52.9961 -45.937 107.865 -25.3184 66.1504 -59.6214 -13.0472 -59.4292 GPRESSAVG: 118080 21.7058 52.4625 -50.4148 110.886 -24.5681 60.7022 -59.2465 0.243243 -64.0603 TIMING: 118080 CPU: 309.334, 0.00256068/step Wall: 309.334, 0.00256068/step, 8.5356e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 118080 547.4429 1596.7897 1838.3444 95.1337 -226895.9964 21091.2037 107.6917 0.0000 29038.9820 -172580.4085 251.3927 -201619.3905 -172493.5657 252.6569 73.5345 106.9116 543124.1722 -22.2672 -22.3075 PRESSURE: 118120 -119.46 88.3662 27.871 66.1503 -280.609 73.7136 -3.51102 1.47889 -311.658 GPRESSURE: 118120 -173.852 52.5118 3.27897 67.2729 -210.73 24.6396 -33.8717 52.296 -227.575 PRESSAVG: 118120 -3.05503 2.60877 8.55242 1.51201 -25.3443 30.0884 -19.3429 -45.7099 -51.5198 GPRESSAVG: 118120 -5.90347 5.4194 8.86066 -10.5815 -25.0217 29.2373 -23.4219 -48.7421 -49.9092 TIMING: 118120 CPU: 309.436, 0.00255472/step Wall: 309.436, 0.00255472/step, 5.67715e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 118120 551.7140 1634.8672 1855.2068 89.5044 -226597.7340 20581.0731 104.9059 0.0000 29208.9266 -172571.5360 252.8639 -201780.4626 -172491.2632 251.3962 -237.2425 -204.0523 543912.2328 -26.6397 -26.9448 PRESSURE: 118160 -32.2005 -10.0923 90.8481 -29.1685 -66.941 -46.1141 -38.0786 -69.0484 128.753 GPRESSURE: 118160 -24.5387 -33.4713 76.0377 -15.0921 11.5458 -129.838 -127.19 6.47867 150.548 PRESSAVG: 118160 -33.5067 6.09737 22.7617 -2.28766 69.7722 -9.70396 -52.3906 -51.6333 21.2991 GPRESSAVG: 118160 -34.3875 12.9875 17.5377 2.74148 74.0247 2.16847 -42.2652 -53.3173 17.3647 TIMING: 118160 CPU: 309.538, 0.00255656/step Wall: 309.538, 0.00255656/step, 2.84062e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 118160 538.1531 1652.1612 1860.9313 91.8586 -226847.7836 20926.1874 104.1436 0.0000 29092.6558 -172581.6926 251.8574 -201674.3485 -172499.6422 251.7868 9.8705 45.8518 543623.8814 19.1882 19.0007 PRESSURE: 118200 -107.944 -39.068 -95.0501 -122.054 -109.465 -62.9803 -242.513 -108.639 -143.031 GPRESSURE: 118200 -91.4177 -45.8832 -49.9294 -102.867 -53.7897 -89.3611 -233.122 -140.01 -121.55 PRESSAVG: 118200 86.0381 21.9319 -21.3483 -35.1827 -138.268 39.1224 -168.649 4.42768 6.87252 GPRESSAVG: 118200 83.0231 17.3577 -23.7992 -45.7602 -141.337 24.2718 -168.671 8.87655 11.633 TIMING: 118200 CPU: 309.641, 0.00255304/step Wall: 309.641, 0.00255304/step, 0 hours remaining, 206.550781 MB of memory in use. ENERGY: 118200 557.8294 1631.3314 1849.2404 93.1700 -226649.1266 20735.2425 97.9261 0.0000 29119.2429 -172565.1439 252.0875 -201684.3868 -172485.4400 252.2545 -120.1467 -88.9193 543894.6174 -15.1192 -15.5604 TCL: Setting parameter langevintemp to 256 TCL: Setting parameter langevinpistontemp to 256 TCL: Running for 600 steps PRESSURE: 118200 -109.017 -37.9623 -93.107 -120.948 -112.145 -58.8743 -240.57 -104.532 -143.589 GPRESSURE: 118200 -91.9922 -45.2927 -50.2191 -102.277 -53.9563 -88.9517 -233.412 -139.6 -121.628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 118200 557.8294 1631.3314 1849.2404 93.1700 -226649.1277 20735.2425 97.9261 0.0000 29118.3741 -172566.0138 252.0800 -201684.3879 -172484.9957 252.0800 -121.5837 -89.1921 543894.6174 -121.5837 -89.1921 PRESSURE: 118240 143.584 -1.73509 185.825 -62.3947 -142.984 -16.4644 103.841 -85.4968 -22.1256 GPRESSURE: 118240 195.655 27.6465 109.275 -39.8602 -155.603 -93.9234 59.5847 -1.39383 33.9802 PRESSAVG: 118240 93.7993 -56.4365 117.801 -139.163 -139.343 57.3067 -6.45727 -3.44699 56.4151 GPRESSAVG: 118240 97.1916 -53.1102 126.342 -128.799 -141.293 64.0166 -16.2341 -3.40957 54.424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118240 CPU: 309.749, 0.0025597/step Wall: 309.749, 0.0025597/step, 0.000398176 hours remaining, 206.550781 MB of memory in use. ENERGY: 118240 544.1516 1638.6151 1846.2558 96.7374 -227088.3103 21120.4884 107.7839 0.0000 29205.9412 -172528.3368 252.8381 -201734.2780 -172449.7249 253.2976 -7.1750 24.6775 543302.2178 3.6238 3.4410 PRESSURE: 118280 207.879 -130.951 -19.4356 -192.223 -119.606 -102.787 8.50025 -125.492 -105.835 GPRESSURE: 118280 261.603 -77.8133 -38.92 -133.23 -124.6 -96.9035 -8.71644 -96.1111 -75.5786 PRESSAVG: 118280 97.1193 -50.2375 31.0812 -114.641 -171.077 55.4783 20.763 -1.91974 77.4316 GPRESSAVG: 118280 97.2695 -54.7608 28.2536 -114.854 -165.018 56.5795 23.0836 -3.51668 70.3583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118280 CPU: 309.851, 0.00256814/step Wall: 309.851, 0.00256814/step, 0.000370954 hours remaining, 206.550781 MB of memory in use. ENERGY: 118280 518.8671 1654.9131 1862.4081 90.2136 -226583.7493 20705.8247 105.5239 0.0000 29193.4188 -172452.5801 252.7297 -201645.9989 -172366.5523 252.6155 -5.8537 20.4749 543253.0993 1.1581 0.8701 PRESSURE: 118320 -42.1872 -97.3796 -125.828 -170.11 -229.579 -17.1165 -119.924 19.6488 70.7933 GPRESSURE: 118320 23.3929 -84.9589 -87.5388 -190.051 -153.167 -53.1021 -124.835 46.2386 28.5484 PRESSAVG: 118320 76.7862 -88.4881 42.7762 -154.142 -69.8653 -27.9663 66.3797 -11.2447 1.54688 GPRESSAVG: 118320 72.0415 -93.4157 52.7155 -161.96 -76.8649 -31.3578 64.5587 -7.93844 13.803 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118320 CPU: 309.954, 0.00256479/step Wall: 309.954, 0.00256479/step, 0.000341973 hours remaining, 206.550781 MB of memory in use. ENERGY: 118320 522.7145 1704.7614 1855.0978 101.2034 -226582.6200 20766.5924 100.0994 0.0000 29117.6268 -172414.5244 252.0735 -201532.1512 -172331.2517 251.8293 -66.9908 -33.7419 543371.6630 2.8226 2.9932 PRESSURE: 118360 -136.632 30.1475 75.0793 -93.6421 -146.771 -32.4688 47.0732 -7.71268 -245.063 GPRESSURE: 118360 -71.2307 21.6768 26.9057 -68.7271 -169.004 -1.49028 161.808 -58.6863 -186.167 PRESSAVG: 118360 -33.4965 -29.0776 -16.3333 -121.113 -62.378 -8.25463 -23.5656 26.1628 60.7391 GPRESSAVG: 118360 -28.4018 -24.9859 -19.2913 -120.586 -61.7603 -9.10114 -17.0337 16.1601 55.756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118360 CPU: 310.056, 0.00255869/step Wall: 310.056, 0.00255869/step, 0.000312729 hours remaining, 206.550781 MB of memory in use. ENERGY: 118360 544.7586 1605.0292 1864.0086 84.8489 -226557.0031 20765.2027 105.6006 0.0000 29178.5034 -172409.0510 252.6005 -201587.5544 -172323.8141 252.1552 -176.1553 -142.1339 543049.4862 -11.7118 -11.4687 PRESSURE: 118400 -132.998 121.155 -1.56645 36.2731 -152.02 39.42 -54.3555 36.5037 0.324686 GPRESSURE: 118400 -92.29 188.439 29.4156 -18.4464 -118.993 81.7307 -89.1483 2.55411 35.265 PRESSAVG: 118400 52.4538 33.1517 75.68 -83.3095 -41.5265 45.8998 30.6387 40.1415 -50.1516 GPRESSAVG: 118400 51.2505 37.7997 75.3203 -75.3873 -43.0852 56.9287 24.8185 41.8761 -46.7333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118400 CPU: 310.159, 0.00256258/step Wall: 310.159, 0.00256258/step, 0.000284732 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118400 582.9687 1654.8252 1866.4729 90.2379 -226639.8534 20927.2756 109.9925 0.0000 28978.1581 -172429.9225 250.8661 -201408.0806 -172354.9747 252.0571 -94.8978 -58.6725 543079.7919 -13.0748 -12.8560 PRESSURE: 118440 -16.0436 102.539 205.325 123.968 239.279 -12.5503 146.512 36.0179 -176.979 GPRESSURE: 118440 26.7676 131.981 143.995 120.657 293.396 -31.4765 225.297 57.0996 -172.34 PRESSAVG: 118440 8.50951 -0.16919 149.963 -37.528 67.0542 -100.418 87.218 -77.5885 -30.367 GPRESSAVG: 118440 9.07526 -6.51494 146.559 -37.3936 68.9787 -106.681 84.7633 -76.6277 -32.5163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118440 CPU: 310.261, 0.00255425/step Wall: 310.261, 0.00255425/step, 0.000255425 hours remaining, 206.550781 MB of memory in use. ENERGY: 118440 554.7564 1655.9626 1876.4217 90.3876 -226666.6220 20771.8075 107.2383 0.0000 29136.6278 -172473.4201 252.2380 -201610.0479 -172392.9525 251.9215 15.4185 49.2745 543067.7946 15.0656 15.1792 PRESSURE: 118480 -3.69477 61.8588 70.1878 166.002 226.02 -183.055 91.3876 -116.529 218.798 GPRESSURE: 118480 68.6575 134.381 127.385 170.996 213.528 -198.088 64.318 -99.0666 262.895 PRESSAVG: 118480 -46.5895 -37.0778 103.544 37.1002 96.2669 -66.0407 82.7611 -9.75053 -30.4433 GPRESSAVG: 118480 -43.0923 -28.9428 99.7491 32.0703 96.1399 -64.0673 93.1698 -12.1813 -32.1259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118480 CPU: 310.363, 0.00255256/step Wall: 310.363, 0.00255256/step, 0.000226894 hours remaining, 206.550781 MB of memory in use. ENERGY: 118480 539.6572 1647.0683 1861.9069 80.5478 -227071.5297 21293.1830 108.3526 0.0000 29045.2594 -172495.5545 251.4470 -201540.8139 -172412.0486 251.8826 147.0410 181.6935 542604.0260 6.4114 6.9739 PRESSURE: 118520 -216.008 38.8408 -34.0664 159.026 -447.639 -37.0414 -17.5906 59.6834 -313.898 GPRESSURE: 118520 -169.484 48.2823 -38.2587 141.594 -434.268 33.4355 17.3154 15.5048 -273.09 PRESSAVG: 118520 -67.9074 71.0011 -2.28207 175.911 71.8543 -65.4204 17.2631 16.0699 -59.9974 GPRESSAVG: 118520 -70.8121 59.3361 8.09412 181.413 70.4314 -60.2317 13.0638 11.4563 -55.4911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118520 CPU: 310.466, 0.00256369/step Wall: 310.466, 0.00256369/step, 0.000199398 hours remaining, 206.550781 MB of memory in use. ENERGY: 118520 538.6760 1636.0047 1855.2466 103.4739 -226480.5257 20603.8086 110.8684 0.0000 29177.0019 -172455.4456 252.5875 -201632.4475 -172373.8239 251.3890 -325.8482 -292.2807 543870.1321 -18.6835 -18.6239 PRESSURE: 118560 -1.59567 9.73908 -47.5391 37.9581 -8.6843 46.6242 -45.328 60.9831 -48.1838 GPRESSURE: 118560 23.6212 -6.87665 -36.6036 -22.6647 35.5342 67.3833 -74.3327 118.727 -5.35148 PRESSAVG: 118560 96.8625 -35.1184 37.7335 38.6476 -60.1441 -124.02 42.6428 -65.8426 -51.5231 GPRESSAVG: 118560 94.7433 -35.9802 31.8761 36.6398 -59.8777 -128.501 46.832 -62.5217 -48.5427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118560 CPU: 310.568, 0.00255588/step Wall: 310.568, 0.00255588/step, 0.000170392 hours remaining, 206.550781 MB of memory in use. ENERGY: 118560 562.6992 1719.1795 1847.7122 89.1867 -226585.1540 20800.2385 104.6852 0.0000 29093.5387 -172367.9140 251.8650 -201461.4528 -172284.7342 252.0360 -19.4879 17.9346 543076.0911 -4.9349 -4.5590 PRESSURE: 118600 83.7292 -64.2821 -20.7056 -67.0871 -245.492 2.89542 -60.5012 -37.4262 -3.67242 GPRESSURE: 118600 128.969 22.4976 24.7257 -101.339 -166.452 -52.9899 -155.058 -15.2876 -19.2597 PRESSAVG: 118600 -27.2563 -46.0464 -47.8179 -30.2682 -120.75 -59.3047 -73.1256 -66.2885 52.6533 GPRESSAVG: 118600 -28.7627 -33.8506 -45.9005 -31.4555 -115.074 -65.9064 -86.2539 -59.0574 47.8486 TIMING: 118600 CPU: 310.67, 0.00254793/step Wall: 310.67, 0.00254793/step, 0.000141552 hours remaining, 206.550781 MB of memory in use. ENERGY: 118600 556.1175 1599.4626 1883.7633 85.5950 -226684.2859 20867.4592 102.1103 0.0000 29203.5521 -172386.2260 252.8174 -201589.7780 -172297.3640 252.3568 -55.1452 -18.9143 543355.6167 -31.7842 -31.9961 PRESSURE: 118640 93.2291 105.259 -80.2302 121.774 -29.5756 7.35979 -130.54 -75.8993 -246.861 GPRESSURE: 118640 143.932 122.456 -46.2594 18.6452 -48.9369 22.4864 -131.416 -56.7744 -182.439 PRESSAVG: 118640 144.558 28.4695 -5.56485 24.7205 -74.3417 39.5247 -63.4415 -30.9715 -33.7931 GPRESSAVG: 118640 148.045 29.6642 -0.483671 21.6391 -75.1975 39.5743 -54.8333 -32.9802 -37.1515 TIMING: 118640 CPU: 310.772, 0.00255497/step Wall: 310.772, 0.00255497/step, 0.000113554 hours remaining, 206.550781 MB of memory in use. ENERGY: 118640 564.1721 1617.6001 1867.5222 95.3843 -226606.2485 20861.5670 105.8071 0.0000 29172.6620 -172321.5337 252.5500 -201494.1957 -172242.2126 252.5235 -61.0693 -29.1480 543276.8912 12.1410 11.8985 PRESSURE: 118680 -12.6231 -66.7019 36.6284 -74.9754 -338.268 -50.7909 -11.2217 -125.928 -125.04 GPRESSURE: 118680 -11.9467 22.591 23.6236 -121.552 -251.325 -99.1745 -36.3408 -76.5428 -113.303 PRESSAVG: 118680 109.828 21.0181 -89.5964 20.267 -31.2624 78.9045 -129.461 3.98735 -62.6116 GPRESSAVG: 118680 112.036 21.007 -91.409 14.8807 -30.7829 88.7619 -132.8 0.269977 -65.4402 TIMING: 118680 CPU: 310.874, 0.00255256/step Wall: 310.874, 0.00255256/step, 8.50852e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 118680 611.8558 1672.6714 1856.9962 96.6804 -226577.6041 20653.2104 101.4411 0.0000 29372.7403 -172212.0086 254.2821 -201584.7488 -172126.5227 253.0089 -158.6436 -125.5250 543419.5432 5.3178 5.2709 PRESSURE: 118720 -8.24916 59.1194 -49.1028 -62.0793 1.10841 64.5911 -149.788 -5.3484 127.711 GPRESSURE: 118720 34.5264 146.5 -33.2973 -89.9251 5.07184 -39.1119 -182.71 107.14 183.63 PRESSAVG: 118720 -43.9993 17.5424 2.14865 -39.2958 -18.4662 56.5073 -75.6994 -20.9459 -2.00777 GPRESSAVG: 118720 -41.2175 18.683 -7.36045 -38.0771 -22.2348 52.2336 -76.998 -20.0492 -1.33751 TIMING: 118720 CPU: 310.976, 0.00255489/step Wall: 310.976, 0.00255489/step, 5.67753e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 118720 533.7691 1679.0511 1859.5707 95.7977 -226726.5300 20876.7111 111.6786 0.0000 29392.8342 -172177.1174 254.4560 -201569.9516 -172092.2754 253.8418 40.1899 74.4094 543282.0943 -21.4911 -21.5966 PRESSURE: 118760 -111.901 127.3 90.6818 -40.8477 40.0825 7.50413 71.1092 -57.4656 -269.541 GPRESSURE: 118760 -140.202 130.572 55.5411 -30.226 141.336 91.6831 75.3352 -73.6339 -232 PRESSAVG: 118760 -38.3171 127.189 34.0959 -22.9642 24.1039 122.472 -41.8973 58.4119 48.1649 GPRESSAVG: 118760 -45.8175 119.798 30.5761 -19.6115 33.2727 117.74 -36.3173 68.8047 45.7636 TIMING: 118760 CPU: 311.079, 0.00258019/step Wall: 311.079, 0.00258019/step, 2.86687e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 118760 579.2290 1662.5181 1856.4296 78.6649 -226482.6381 20732.4460 105.8449 0.0000 29250.7517 -172216.7538 253.2260 -201467.5056 -172129.0646 253.8383 -113.7867 -76.9553 543295.1316 11.3172 11.0730 PRESSURE: 118800 306.206 81.5695 -56.2111 -128.219 -18.0101 65.7242 -6.43339 72.251 50.3734 GPRESSURE: 118800 367.287 19.5499 -86.7645 -133.976 12.4401 48.0857 61.429 92.8553 62.2441 PRESSAVG: 118800 149.314 18.7277 -85.7953 -181.457 -125.417 -24.2755 -55.3434 -59.4501 -15.2819 GPRESSAVG: 118800 150.932 12.1148 -83.6023 -177.382 -127.193 -22.1936 -35.9506 -68.1167 -15.0151 TIMING: 118800 CPU: 311.182, 0.00255754/step Wall: 311.182, 0.00255754/step, 0 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118800 573.3351 1646.0265 1842.4162 96.7980 -226693.8882 20991.2795 102.3278 0.0000 29317.7112 -172123.9940 253.8057 -201441.7052 -172038.4802 253.4779 112.8565 147.3236 542487.8569 2.8716 2.9081 TCL: Setting parameter langevintemp to 257 TCL: Setting parameter langevinpistontemp to 257 TCL: Running for 600 steps PRESSURE: 118800 306.631 81.6041 -56.9896 -128.184 -15.8201 67.6529 -7.21179 74.1795 47.1791 GPRESSURE: 118800 367.859 19.2981 -86.0092 -134.228 12.3851 47.7586 62.1844 92.528 61.965 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 573.3351 1646.0265 1842.4162 96.7980 -226693.8880 20991.2795 102.3278 0.0000 29316.8349 -172124.8701 253.7981 -201441.7050 -172041.8721 253.7981 112.6633 147.4030 542487.8569 112.6633 147.4030 PRESSURE: 118840 -27.8075 138.462 -12.7082 -49.6483 21.2241 -44.7268 66.4727 -37.4013 -238.145 GPRESSURE: 118840 -14.3019 155.091 63.475 1.01851 78.9908 -39.8012 8.80739 -61.3807 -199.633 PRESSAVG: 118840 75.3676 -82.6948 -17.1995 -291.185 -64.6892 89.8647 57.102 101.627 -23.0461 GPRESSAVG: 118840 78.1392 -73.5885 -9.5088 -281.724 -66.0151 90.5968 34.4785 109.028 -24.6079 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118840 CPU: 311.29, 0.00255286/step Wall: 311.29, 0.00255286/step, 0.000397111 hours remaining, 206.550781 MB of memory in use. ENERGY: 118840 569.1563 1635.8442 1842.3186 94.8480 -226376.6316 20696.2290 111.0402 0.0000 29367.2150 -172059.9801 254.2342 -201427.1952 -171966.7420 253.2318 -81.5761 -44.9812 543332.8743 -4.1225 -4.1613 PRESSURE: 118880 -152.574 38.8898 -119.04 -42.3867 -276.07 34.8416 -82.7025 29.9877 -132.493 GPRESSURE: 118880 -69.2625 21.7143 -121.975 -87.2023 -306.566 42.6206 -85.814 13.1788 -83.3831 PRESSAVG: 118880 109.762 14.5255 -61.437 -119.575 23.5785 -34.7014 -12.3186 -35.4137 -92.6694 GPRESSAVG: 118880 106.046 18.443 -63.9057 -134.842 22.5073 -35.8242 -12.0337 -41.638 -87.9379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118880 CPU: 311.393, 0.00257102/step Wall: 311.393, 0.00257102/step, 0.000371369 hours remaining, 206.550781 MB of memory in use. ENERGY: 118880 569.6462 1669.8581 1857.3962 83.1041 -226377.3292 20622.5706 115.7553 0.0000 29443.5983 -172015.4004 254.8955 -201458.9987 -171929.1709 254.1580 -187.0458 -153.0706 543426.7920 13.5572 13.5386 PRESSURE: 118920 -34.8566 12.3204 -90.3426 -8.71415 -240.704 -39.2411 -109.391 3.78307 -179.032 GPRESSURE: 118920 1.47124 -23.3369 -66.7636 -45.001 -266.109 -34.5975 -113.991 11.1379 -85.6916 PRESSAVG: 118920 -53.4844 -11.4484 -64.1398 -63.5525 -51.7573 36.2368 -51.4013 53.1112 -21.5022 GPRESSAVG: 118920 -48.7121 -10.4213 -69.514 -67.958 -60.5425 42.0656 -48.9772 62.7341 -17.9398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118920 CPU: 311.494, 0.00254063/step Wall: 311.494, 0.00254063/step, 0.000338751 hours remaining, 206.550781 MB of memory in use. ENERGY: 118920 570.2141 1706.1339 1864.6311 94.2599 -226307.8231 20746.7650 111.5323 0.0000 29164.1126 -172050.1743 252.4760 -201214.2869 -171970.8061 253.8171 -151.5306 -116.7764 543806.8641 -42.2480 -42.3981 PRESSURE: 118960 -132.509 -138.814 42.3802 -126.953 -214.959 -91.5716 -28.0954 -13.4473 91.7902 GPRESSURE: 118960 -126.907 -168.974 48.819 -183.863 -131.767 -121.306 -32.4261 -57.8933 111.9 PRESSAVG: 118960 -21.4198 28.41 38.938 26.3461 -100.687 1.47655 -15.8464 63.2778 75.4062 GPRESSAVG: 118960 -23.7492 20.0995 32.9964 30.7591 -97.1444 -3.72609 -11.2701 55.5328 73.0853 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118960 CPU: 311.596, 0.00255107/step Wall: 311.596, 0.00255107/step, 0.000311798 hours remaining, 206.550781 MB of memory in use. ENERGY: 118960 559.2190 1677.0794 1871.2133 93.2194 -226565.2400 20878.8101 104.9607 0.0000 29412.5079 -171968.2302 254.6263 -201380.7381 -171882.0127 253.8224 -85.2258 -48.9246 543498.0594 -15.5667 -15.9361 PRESSURE: 119000 -67.2777 -93.905 -20.3338 -41.0093 127.464 -12.5911 -59.2303 57.4437 141.302 GPRESSURE: 119000 1.95151 -154.828 -47.159 3.54033 185.232 -3.26894 -18.0703 63.2249 108.511 PRESSAVG: 119000 -43.4645 -158.552 -13.0107 -112.71 29.5027 -18.8935 -67.9246 55.5948 81.9563 GPRESSAVG: 119000 -44.562 -154.892 -3.93301 -105.051 28.0083 -16.6842 -75.6187 54.8691 84.6793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119000 CPU: 311.699, 0.00258307/step Wall: 311.699, 0.00258307/step, 0.000287008 hours remaining, 206.550781 MB of memory in use. ENERGY: 119000 589.9848 1684.4370 1857.7707 95.1026 -226729.3173 20944.0412 101.3564 0.0000 29509.2887 -171947.3358 255.4642 -201456.6245 -171859.1773 254.8391 67.1629 98.5651 543035.6076 22.6648 22.7085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 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: 119040 60.6298 -191.987 -69.3899 -173.249 214.813 152.298 -22.4584 224.519 11.5128 GPRESSURE: 119040 109.121 -219.277 -94.8735 -67.3652 241.494 173.408 -16.4926 217.268 45.6071 PRESSAVG: 119040 -28.4776 -92.6423 7.13606 -54.8574 6.15604 133.681 1.06844 201.037 82.6298 GPRESSAVG: 119040 -32.9408 -93.1087 1.79708 -52.8456 7.80015 132.796 8.01911 196.323 84.2871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119040 CPU: 311.841, 0.00352781/step Wall: 311.841, 0.00352781/step, 0.000352781 hours remaining, 206.550781 MB of memory in use. ENERGY: 119040 546.7171 1638.8309 1865.0863 93.7778 -226463.8172 20861.5025 100.2716 0.0000 29402.3783 -171955.2527 254.5386 -201357.6310 -171872.9055 253.6610 95.6517 132.0738 542977.1181 20.1028 19.7155 PRESSURE: 119080 -57.8596 -88.6833 -179.603 -42.7968 -206.913 20.5436 -120.26 56.6112 -218.524 GPRESSURE: 119080 -45.2966 -39.8527 -155.361 -64.7404 -123.205 -33.1098 -195.712 120.755 -228.384 PRESSAVG: 119080 -5.84915 -157.891 -80.1043 -132.475 107.881 5.04518 -25.2303 67.047 -73.1928 GPRESSAVG: 119080 -5.81087 -153.354 -83.0508 -131.295 113.014 13.0911 -26.4839 70.226 -78.4472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119080 CPU: 311.943, 0.00255393/step Wall: 311.943, 0.00255393/step, 0.000227016 hours remaining, 206.550781 MB of memory in use. ENERGY: 119080 583.2360 1678.3337 1870.9064 92.8252 -226394.9214 20677.3985 108.0446 0.0000 29473.4139 -171910.7631 255.1536 -201384.1770 -171828.4569 254.3899 -161.0987 -132.2953 543273.5001 9.6131 9.5853 PRESSURE: 119120 -448.827 -73.705 -66.7482 48.3616 -375.053 215.319 -3.50157 227.014 -274.116 GPRESSURE: 119120 -422.668 -85.3987 -39.763 90.8499 -335.174 177.467 -99.9948 385.232 -243.057 PRESSAVG: 119120 -28.2961 -140.605 -118.078 -41.7047 -24.6331 50.3611 -46.8008 71.977 -23.1549 GPRESSAVG: 119120 -23.3024 -148.908 -107.083 -48.4441 -25.2345 56.6225 -52.0121 74.1227 -27.4579 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119120 CPU: 312.045, 0.00254941/step Wall: 312.045, 0.00254941/step, 0.000198288 hours remaining, 206.550781 MB of memory in use. ENERGY: 119120 589.5864 1605.9420 1842.0915 92.2765 -225869.9648 20310.1705 112.9166 0.0000 29413.9012 -171903.0802 254.6384 -201316.9814 -171818.8847 254.0039 -365.9987 -333.6330 544686.4210 -25.3614 -25.3316 PRESSURE: 119160 172.515 38.6104 -38.5527 184.518 359.425 -146.32 -53.6898 -175.878 155.874 GPRESSURE: 119160 173.259 1.08817 -37.8815 178.635 424.273 -55.5987 -20.2681 -176.533 183.855 PRESSAVG: 119160 -123.305 -116.231 -77.1405 17.0113 59.7042 90.9118 -60.3578 92.4485 -12.1048 GPRESSAVG: 119160 -126.361 -111.529 -79.3402 14.019 55.1397 84.5042 -70.3025 97.2211 -3.59408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119160 CPU: 312.147, 0.0025664/step Wall: 312.147, 0.0025664/step, 0.000171093 hours remaining, 206.550781 MB of memory in use. ENERGY: 119160 563.6016 1631.5617 1839.0016 89.6944 -226721.5988 21206.8008 111.8294 0.0000 29421.4937 -171857.6155 254.7041 -201279.1093 -171774.8630 254.3967 229.2713 260.4620 543348.3164 -25.2353 -24.9386 PRESSURE: 119200 266.573 -109.188 18.0678 65.3266 30.5876 150.824 -54.6235 62.0836 62.2817 GPRESSURE: 119200 256.211 -30.2865 4.17286 75.1182 99.4873 155.097 -147.724 32.9753 106.376 PRESSAVG: 119200 37.7023 -104.178 -58.4776 65.3779 131.747 156.306 -107.531 79.0282 -22.4489 GPRESSAVG: 119200 38.4407 -105.877 -64.2736 67.1497 131.974 142.744 -101.472 79.2541 -25.1832 TIMING: 119200 CPU: 312.25, 0.0025576/step Wall: 312.25, 0.0025576/step, 0.000142089 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119200 575.3265 1628.8172 1859.8459 100.1013 -226790.9748 21281.0464 106.8543 0.0000 29483.4777 -171755.5054 255.2407 -201238.9831 -171673.0258 254.7013 119.8140 154.0248 542881.2105 49.0002 48.4104 PRESSURE: 119240 -279.551 64.6436 -25.884 164.385 86.0001 -20.9416 -70.9279 -77.9887 -230.148 GPRESSURE: 119240 -274.583 -67.4453 56.969 228.174 147.054 87.8345 -110.069 -88.5843 -190.315 PRESSAVG: 119240 -56.0091 -16.6649 79.4488 131.248 104.782 124.772 13.1868 54.4143 -43.9134 GPRESSAVG: 119240 -53.5935 -23.4325 83.8537 140.613 101.694 135.712 17.9113 47.5218 -41.8256 TIMING: 119240 CPU: 312.352, 0.00255338/step Wall: 312.352, 0.00255338/step, 0.000113483 hours remaining, 206.550781 MB of memory in use. ENERGY: 119240 580.4913 1612.8570 1870.8082 86.2797 -226250.0136 20724.0592 112.2659 0.0000 29520.2726 -171742.9797 255.5593 -201263.2523 -171654.4065 254.7383 -141.2332 -105.9480 543997.4497 1.6198 2.0917 PRESSURE: 119280 -165.93 -33.9108 286.098 -65.9051 -184.446 41.2965 275.076 23.3358 -147.065 GPRESSURE: 119280 -119.23 -101.49 284.198 -2.28921 -142.151 59.6958 255.234 26.6946 -117.064 PRESSAVG: 119280 -84.2631 1.77094 48.9856 36.7572 15.1188 154.566 10.8317 122.083 -68.7316 GPRESSAVG: 119280 -88.2376 13.9459 54.2251 29.6837 20.0922 145.951 2.76825 121.41 -70.1985 TIMING: 119280 CPU: 312.454, 0.00255633/step Wall: 312.454, 0.00255633/step, 8.52112e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 119280 577.3580 1666.5362 1857.0592 93.5353 -226108.8324 20735.4363 113.4350 0.0000 29361.0553 -171704.4172 254.1809 -201065.4725 -171618.3286 254.1302 -165.8136 -126.1484 544098.1315 -45.9586 -46.1146 PRESSURE: 119320 318.881 -21.9215 -34.9897 -178.247 12.3658 169.371 39.6948 197.641 127.024 GPRESSURE: 119320 348.077 -49.8325 -43.5058 -269.561 62.6492 234.836 34.6203 195.314 151.955 PRESSAVG: 119320 59.3028 -69.504 119.939 -173.73 -39.342 9.07415 157.872 19.2183 13.023 GPRESSAVG: 119320 65.2556 -82.5842 119.695 -169.847 -41.8378 13.0958 169.469 16.9568 10.715 TIMING: 119320 CPU: 312.557, 0.00256947/step Wall: 312.557, 0.00256947/step, 5.70994e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 119320 561.7257 1654.8399 1855.3308 90.5414 -226565.8726 21108.6379 110.2205 0.0000 29411.5058 -171773.0705 254.6177 -201184.5763 -171685.8204 254.5567 152.7567 187.5603 543548.1134 10.9946 11.3776 PRESSURE: 119360 129.522 -93.7712 272.625 -271.24 78.8874 -75.0613 306.31 6.21091 89.7928 GPRESSURE: 119360 203.948 -99.165 267.307 -303.328 134.887 -82.2452 285.623 -34.5177 70.2889 PRESSAVG: 119360 150.09 22.1398 98.1102 -161.101 -203.295 -15.4337 150.301 36.15 -51.3214 GPRESSAVG: 119360 144.209 24.2048 86.31 -167.098 -198.82 -9.23758 149.004 35.6874 -51.0028 TIMING: 119360 CPU: 312.66, 0.00258351/step Wall: 312.66, 0.00258351/step, 2.87056e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 119360 531.4874 1639.6681 1854.4175 102.3315 -226147.5272 20758.6079 114.4975 0.0000 29363.6624 -171782.8549 254.2035 -201146.5174 -171701.1338 254.1000 99.4007 136.3745 543524.0291 -34.8421 -35.2048 PRESSURE: 119400 289.114 -20.5696 -11.9219 -135.875 -254.471 -95.1971 28.9947 -15.5467 -144.991 GPRESSURE: 119400 303.92 -88.2802 16.9169 -141.056 -181.158 -90.0521 40.0953 3.00825 -124.724 PRESSAVG: 119400 134.213 -20.8751 21.9618 -158.904 -60.9288 -8.44553 74.0362 81.1299 -5.33465 GPRESSAVG: 119400 136.456 -15.3085 29.5505 -157.327 -63.9031 -20.1789 68.8875 77.5402 -4.1701 TIMING: 119400 CPU: 312.763, 0.00256877/step Wall: 312.763, 0.00256877/step, 0 hours remaining, 206.550781 MB of memory in use. ENERGY: 119400 570.8200 1638.5115 1847.4745 89.3455 -226027.0215 20690.3603 113.7809 0.0000 29247.6062 -171829.1227 253.1988 -201076.7289 -171747.5741 254.2161 -36.7826 -0.6539 542959.2941 22.6499 22.7943 TCL: Setting parameter langevintemp to 258 TCL: Setting parameter langevinpistontemp to 258 TCL: Running for 600 steps PRESSURE: 119400 290.603 -21.7091 -11.4484 -137.015 -255.38 -96.6506 29.4684 -16.9999 -148.918 GPRESSURE: 119400 303.427 -87.6509 17.3846 -140.427 -180.443 -89.921 40.5632 3.13963 -125.548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 119400 570.8200 1638.5115 1847.4745 89.3455 -226027.0222 20690.3604 113.7809 0.0000 29246.7319 -171829.9977 253.1912 -201076.7295 -171746.8625 253.1912 -37.8981 -0.8548 542959.2941 -37.8981 -0.8548 PRESSURE: 119440 107.349 73.5188 -85.9445 70.3542 -69.6546 -56.4685 -99.9913 -4.07943 -170.895 GPRESSURE: 119440 132.579 72.9451 -52.357 102.47 -41.3367 8.40812 -98.3426 -3.16038 -122.591 PRESSAVG: 119440 124.16 -65.4674 -28.5924 -124.08 -122.445 -22.8125 -18.034 47.3541 3.81266 GPRESSAVG: 119440 121.298 -69.1287 -32.6936 -122.851 -120.5 -19.2396 -21.9989 44.6507 4.26481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119440 CPU: 312.871, 0.00256175/step Wall: 312.871, 0.00256175/step, 0.000398495 hours remaining, 206.550781 MB of memory in use. ENERGY: 119440 581.6622 1629.5190 1855.0897 101.6796 -225799.1350 20579.9489 104.6661 0.0000 29218.2851 -171728.2846 252.9449 -200946.5697 -171650.1348 253.3725 -44.4004 -10.4496 543264.8209 1.8423 1.6876 PRESSURE: 119480 20.7939 -90.7397 38.9369 -19.4543 -87.1004 -132.628 -28.0813 -153.328 -2.24513 GPRESSURE: 119480 27.2209 -88.5327 55.5214 26.0282 -4.6883 -145.915 -92.1345 -129.443 26.348 PRESSAVG: 119480 164.348 -64.3271 20.8785 -30.4289 -55.3554 48.9524 -10.2452 61.1603 -51.1453 GPRESSAVG: 119480 171.987 -65.4927 26.9558 -23.1512 -55.9969 46.1658 -4.48872 69.4359 -58.0455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119480 CPU: 312.974, 0.00256257/step Wall: 312.974, 0.00256257/step, 0.000370149 hours remaining, 206.550781 MB of memory in use. ENERGY: 119480 575.3594 1631.5285 1847.3851 88.1849 -225934.8388 20744.3784 104.8390 0.0000 29292.0985 -171651.0651 253.5839 -200943.1636 -171572.4196 253.7599 -22.8505 16.2935 543595.9111 19.2825 19.3149 PRESSURE: 119520 -110.593 -208.682 0.445178 -87.4027 -463.667 6.64979 -73.1912 -15.1654 -237.794 GPRESSURE: 119520 -105.566 -241.943 28.2518 -90.692 -398.228 -46.107 -135.621 44.4946 -205.393 PRESSAVG: 119520 93.0216 -130.025 62.3264 -2.21933 -127.538 27.108 -11.6916 0.871313 16.4828 GPRESSAVG: 119520 93.2414 -127.91 51.1547 -10.7587 -130.313 23.2856 -6.67975 5.36197 21.0363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119520 CPU: 313.076, 0.00256693/step Wall: 313.076, 0.00256693/step, 0.000342257 hours remaining, 206.550781 MB of memory in use. ENERGY: 119520 579.9909 1659.9536 1864.6595 88.9420 -225589.9853 20379.1781 99.5222 0.0000 29278.6790 -171639.0599 253.4678 -200917.7389 -171557.1030 253.2993 -270.6850 -236.3956 544576.8154 -6.0110 -5.3452 PRESSURE: 119560 116.721 64.0383 119.945 98.1708 21.8959 133.383 33.1348 138.406 -174.415 GPRESSURE: 119560 125.269 55.2443 92.7338 44.7194 83.9253 67.6877 44.1842 196.757 -137.646 PRESSAVG: 119560 100.42 44.9952 93.9657 118.484 -111.017 87.1419 8.17754 81.7915 -126.4 GPRESSAVG: 119560 105.794 47.5021 109.493 117.937 -116.145 94.6884 -4.42943 76.1645 -126.838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119560 CPU: 313.179, 0.00257175/step Wall: 313.179, 0.00257175/step, 0.000314326 hours remaining, 206.550781 MB of memory in use. ENERGY: 119560 530.6557 1679.0030 1844.0186 88.7899 -225891.2201 20586.8560 106.9127 0.0000 29426.7135 -171628.2707 254.7493 -201054.9842 -171543.8661 254.5995 -11.9326 23.8495 543787.8457 -45.6653 -45.7296 PRESSURE: 119600 169.726 94.4514 13.1504 35.0123 -200.12 72.071 -52.8944 133.758 -132.32 GPRESSURE: 119600 253.567 81.0552 -32.6624 83.5867 -141.828 40.7331 -49.4319 241.741 -178.224 PRESSAVG: 119600 159.758 61.7759 28.2279 32.9364 -40.2723 0.0590076 -50.6127 25.1704 -76.1256 GPRESSAVG: 119600 154.34 57.881 23.5068 33.9734 -30.3137 -5.47407 -51.6098 32.3638 -80.8237 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119600 CPU: 313.282, 0.00256885/step Wall: 313.282, 0.00256885/step, 0.000285428 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119600 571.9571 1666.6711 1861.8667 88.4626 -225797.9202 20557.1848 100.6093 0.0000 29425.0653 -171526.1033 254.7351 -200951.1685 -171447.4567 254.7888 -54.2381 -22.1616 543612.2602 14.4533 14.4009 PRESSURE: 119640 -31.4701 -71.3214 135.197 -44.82 39.6145 35.3271 138.261 120.65 -113.33 GPRESSURE: 119640 -24.749 -20.2158 123.978 -77.1985 111.392 -38.3629 190.516 131.191 -72.6681 PRESSAVG: 119640 126.901 -16.8257 15.7549 -38.6479 29.1679 -43.2672 -7.53846 41.9119 -103.441 GPRESSAVG: 119640 123.954 -7.52104 12.6214 -43.39 30.3307 -44.737 3.00828 44.5439 -101.138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119640 CPU: 313.385, 0.00256926/step Wall: 313.385, 0.00256926/step, 0.000256926 hours remaining, 206.550781 MB of memory in use. ENERGY: 119640 555.9201 1608.0869 1864.2645 96.3741 -225861.9627 20699.9296 111.3636 0.0000 29328.3573 -171597.6665 253.8978 -200926.0238 -171519.3270 254.9023 -35.0619 4.6584 543896.0935 17.5426 17.7155 PRESSURE: 119680 -23.7562 216.246 -175.206 323.764 -15.3749 41.5089 -126.165 65.8795 -73.4578 GPRESSURE: 119680 15.5536 163.857 -215.54 343.613 12.7319 49.4423 -109.162 134.683 -36.0667 PRESSAVG: 119680 4.52964 56.0318 -18.1802 121.096 122.147 -38.0331 12.6023 19.4077 -58.741 GPRESSAVG: 119680 4.89775 45.4949 -15.9804 127.85 122.538 -37.737 11.9388 16.532 -58.4361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119680 CPU: 313.487, 0.00256258/step Wall: 313.487, 0.00256258/step, 0.000227785 hours remaining, 206.550781 MB of memory in use. ENERGY: 119680 567.0150 1626.7251 1844.3830 94.2228 -225972.0639 20634.8829 113.6890 0.0000 29471.7311 -171619.4151 255.1390 -201091.1462 -171539.0253 253.5651 -37.5297 -2.5938 543701.7245 22.6452 22.9999 PRESSURE: 119720 48.8211 -106.507 -122.926 -27.272 78.1795 -16.6919 -75.5257 -45.508 -66.4433 GPRESSURE: 119720 61.8818 -92.2851 -84.7418 71.4164 154.021 -50.5824 -61.232 -58.0129 -39.6958 PRESSAVG: 119720 109.594 93.8403 -88.832 193.458 27.975 -18.2839 -36.7887 -35.9796 -83.209 GPRESSAVG: 119720 109.134 97.7021 -93.6249 192.094 28.7741 -10.9527 -33.9335 -36.0246 -83.3429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119720 CPU: 313.591, 0.00258639/step Wall: 313.591, 0.00258639/step, 0.000201164 hours remaining, 206.550781 MB of memory in use. ENERGY: 119720 571.4828 1628.2256 1875.7302 88.4442 -226234.3606 20852.5822 105.6988 0.0000 29443.4701 -171668.7266 254.8944 -201112.1968 -171579.8693 254.7357 20.1858 58.7357 543525.4142 18.1202 18.1884 PRESSURE: 119760 -176.105 7.27425 -30.7826 -58.5226 40.5901 55.889 -53.9978 -22.3353 -156.677 GPRESSURE: 119760 -131.71 -20.7084 42.2288 -37.0475 67.3331 59.0845 -99.9738 -22.5603 -131.946 PRESSAVG: 119760 -18.5916 66.1041 2.27822 79.0677 64.8775 113.968 -0.513362 65.2565 -30.0695 GPRESSAVG: 119760 -14.8899 71.9583 13.4999 77.9424 64.4424 116.478 -13.3123 58.1134 -32.7852 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119760 CPU: 313.694, 0.00257681/step Wall: 313.694, 0.00257681/step, 0.000171787 hours remaining, 206.550781 MB of memory in use. ENERGY: 119760 569.7892 1644.3983 1840.8482 87.5928 -226032.9681 20669.4403 100.2258 0.0000 29507.2000 -171613.4735 255.4461 -201120.6735 -171532.5236 254.7280 -97.3972 -65.4412 542939.0569 5.4054 5.5891 PRESSURE: 119800 -184.396 107.402 -56.8006 -68.9037 -260.276 31.3328 -127.305 -38.6216 -161.773 GPRESSURE: 119800 -140.183 96.9297 -36.5845 -57.8827 -215.33 13.1099 -129.987 -75.8425 -159.208 PRESSAVG: 119800 -31.6546 25.7599 -19.6957 -104.257 66.4638 25.4393 -65.0223 -49.115 -47.7505 GPRESSAVG: 119800 -36.159 19.4812 -25.0585 -101.706 67.7549 25.9869 -66.5569 -48.7635 -45.1839 TIMING: 119800 CPU: 313.797, 0.00257564/step Wall: 313.797, 0.00257564/step, 0.000143091 hours remaining, 206.550781 MB of memory in use. ENERGY: 119800 571.8576 1627.3186 1842.1152 96.7487 -225830.2926 20478.3883 99.1995 0.0000 29489.7820 -171624.8827 255.2953 -201114.6648 -171547.0296 254.6943 -202.1485 -171.5735 543066.5852 -4.3138 -4.5293 PRESSURE: 119840 243.532 119.213 -40.1904 -13.6935 259.3 74.9415 -39.604 1.38689 7.1492 GPRESSURE: 119840 337.813 40.0057 26.7794 75.6124 265.131 80.2786 -95.4689 -5.86155 14.9082 PRESSAVG: 119840 74.6349 60.0739 66.3974 -113.962 -16.9019 21.4111 21.1199 -46.9021 -63.1343 GPRESSAVG: 119840 75.3207 60.9985 60.4192 -122.22 -16.9874 17.4199 21.5046 -43.2016 -62.4001 TIMING: 119840 CPU: 313.899, 0.00256183/step Wall: 313.899, 0.00256183/step, 0.000113859 hours remaining, 206.550781 MB of memory in use. ENERGY: 119840 547.3553 1672.9017 1870.3721 93.6936 -226185.6687 20927.0209 102.3836 0.0000 29414.3776 -171557.5639 254.6425 -200971.9415 -171476.2435 254.6560 169.9937 205.9506 542473.3085 -1.8004 -1.3556 PRESSURE: 119880 71.5895 3.53594 -187.77 -119.024 21.4113 -40.2583 -174.727 -125.719 155.852 GPRESSURE: 119880 99.6665 -80.489 -216.125 -83.2442 74.6384 66.4701 -108.901 -132.454 190.85 PRESSAVG: 119880 142.15 147.891 -45.5756 21.9453 54.2419 55.4816 -35.5277 -28.9778 -31.1067 GPRESSAVG: 119880 143.397 150.245 -40.5104 29.856 50.5891 52.5206 -25.615 -32.1804 -28.2857 TIMING: 119880 CPU: 314.002, 0.0025794/step Wall: 314.002, 0.0025794/step, 8.598e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 119880 580.4160 1619.4551 1870.7469 77.9522 -225791.0301 20825.2672 106.7743 0.0000 29256.5560 -171453.8624 253.2763 -200710.4184 -171372.1081 254.2922 82.9509 121.7184 543134.1331 55.0952 55.2334 PRESSURE: 119920 -136.195 78.1415 -218.133 52.3131 -91.9069 -30.8169 -144.059 -71.864 -209.503 GPRESSURE: 119920 -93.529 0.492732 -161.617 91.5788 -21.3456 19.9919 -179.399 -98.8321 -223.368 PRESSAVG: 119920 118.324 -4.55664 -52.8661 -72.9636 -98.4308 86.1196 6.1963 33.6656 12.5918 GPRESSAVG: 119920 119.898 -11.9452 -49.3239 -64.4739 -95.0641 78.0446 0.350223 41.1934 8.80612 TIMING: 119920 CPU: 314.105, 0.00257345/step Wall: 314.105, 0.00257345/step, 5.71878e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 119920 570.6452 1662.0274 1856.7022 84.3403 -225463.4849 20385.7324 104.7132 0.0000 29400.3984 -171398.9258 254.5215 -200799.3242 -171318.2157 254.2630 -145.8683 -112.7475 544312.1773 10.8285 11.2134 PRESSURE: 119960 127.257 85.0017 44.202 134.19 160.503 23.4787 131.661 -56.883 -114.595 GPRESSURE: 119960 166.168 -15.354 1.38748 254.467 185.157 112.328 139.976 -143.41 -66.6461 PRESSAVG: 119960 -81.7031 77.9275 -169.883 89.7145 92.3885 0.882884 -82.1729 -66.9115 -44.9129 GPRESSAVG: 119960 -86.0025 85.7782 -175.244 79.7261 91.8167 12.0608 -79.3757 -78.007 -39.3057 TIMING: 119960 CPU: 314.208, 0.00257564/step Wall: 314.208, 0.00257564/step, 2.86182e-05 hours remaining, 206.550781 MB of memory in use. ENERGY: 119960 561.3822 1655.4612 1864.8023 97.1466 -225667.9875 20633.9545 110.0043 0.0000 29458.7884 -171286.4480 255.0270 -200745.2364 -171205.3679 254.7570 57.7217 94.8930 544033.3944 -11.4092 -11.1638 PRESSURE: 120000 69.0962 -45.1936 142.112 -31.3604 48.8958 6.80978 178.252 -96.1277 -68.2046 GPRESSURE: 120000 106.348 -62.0806 102.804 -40.651 99.9223 5.43418 167.345 -139.173 -56.3442 PRESSAVG: 120000 65.2635 -51.5848 39.0814 -19.8121 126.3 2.91246 109.348 -80.089 -214.034 GPRESSAVG: 120000 67.9161 -64.0937 43.2039 -10.8927 127.765 6.52986 108.789 -77.856 -216.642 TIMING: 120000 CPU: 314.313, 0.00260874/step Wall: 314.313, 0.00260874/step, 0 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 532.4811 1636.3446 1846.5710 104.0121 -225591.7595 20639.6105 98.8610 0.0000 29470.6172 -171263.2620 255.1294 -200733.8792 -171183.2071 254.4133 16.5958 49.9753 543991.3214 -7.4903 -6.9869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 259 TCL: Setting parameter langevinpistontemp to 259 TCL: Running for 600 steps PRESSURE: 120000 70.1294 -46.3582 143.274 -32.5251 49.1427 5.74856 179.415 -97.1888 -67.285 GPRESSURE: 120000 106.393 -61.9644 102.922 -40.5349 99.3018 5.72342 167.463 -138.884 -56.6265 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 532.4811 1636.3446 1846.5710 104.0121 -225591.7597 20639.6104 98.8610 0.0000 29469.7307 -171264.1487 255.1217 -200733.8794 -171181.9872 255.1217 17.3290 49.6894 543991.3214 17.3290 49.6894 PRESSURE: 120040 131.226 62.6877 27.6534 99.3417 -309.222 -15.2464 -94.7507 -98.7703 173.175 GPRESSURE: 120040 210.058 -41.2036 -37.9351 77.1067 -270.206 58.8549 -47.5888 -143.798 165.648 PRESSAVG: 120040 15.9531 7.96442 -51.9481 25.681 -130.25 84.6056 -89.175 -12.4972 122.055 GPRESSAVG: 120040 15.7682 12.4125 -52.7017 22.3944 -128.972 79.5923 -89.6606 -8.48716 121.024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120040 CPU: 314.441, 0.0025695/step Wall: 314.441, 0.0025695/step, 0.0003997 hours remaining, 206.550781 MB of memory in use. ENERGY: 120040 561.7200 1684.6402 1844.2446 96.5421 -225606.3884 20617.5409 109.2394 0.0000 29434.0261 -171258.4350 254.8126 -200692.4611 -171170.8277 254.4194 -1.6071 35.1668 544169.1414 2.5860 2.6067 PRESSURE: 120080 69.2853 102.14 -91.7955 165.384 286.669 104.727 -226.462 66.6699 134.613 GPRESSURE: 120080 95.3321 104.112 -115.879 179.623 298.985 61.6575 -291.134 -41.6645 202.382 PRESSAVG: 120080 -2.08292 102.719 9.25609 153.658 21.1899 41.8724 -135.748 -20.1037 35.6013 GPRESSAVG: 120080 -3.31652 108.911 3.6811 145.778 16.5508 47.1201 -134.576 -19.8505 41.2165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120080 CPU: 314.543, 0.00256064/step Wall: 314.543, 0.00256064/step, 0.00036987 hours remaining, 206.550781 MB of memory in use. ENERGY: 120080 538.0350 1708.3994 1862.4236 96.5446 -225985.0873 20911.3398 98.3914 0.0000 29470.5827 -171299.3708 255.1291 -200769.9535 -171215.8710 255.2962 163.5225 198.8996 543649.3170 18.2361 18.1503 LDB: ============= START OF LOAD BALANCING ============== 318.152 LDB: ============== END OF LOAD BALANCING =============== 318.152 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.154 PRESSURE: 120120 129.857 126.587 94.0803 132.5 -122.136 137.789 -25.8576 130.247 4.44057 GPRESSURE: 120120 171.341 115.779 38.3218 13.201 -68.9646 132.504 -26.2332 9.51991 19.8435 PRESSAVG: 120120 33.7776 -23.7289 -28.0838 14.2413 32.3573 55.601 -155.81 31.4831 -49.3145 GPRESSAVG: 120120 35.1464 -31.5334 -29.3349 21.4447 34.3748 49.8247 -155.147 26.5024 -53.7056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120120 CPU: 314.648, 0.0026207/step Wall: 314.648, 0.0026207/step, 0.000349427 hours remaining, 207.382812 MB of memory in use. ENERGY: 120120 529.6805 1645.2062 1854.0042 88.6103 -226051.2397 20900.5803 95.3853 0.0000 29616.9555 -171320.8174 256.3963 -200937.7729 -171231.4952 254.7219 4.0539 40.7399 543822.3823 5.6068 5.2719 PRESSURE: 120160 -47.923 -82.3399 60.9943 -161.193 -320.356 -29.6885 -3.23965 -48.1078 18.0891 GPRESSURE: 120160 -1.4185 -44.109 73.6306 -147.192 -292.488 -40.1109 -30.8809 -85.5935 50.8613 PRESSAVG: 120160 71.9785 -57.1508 39.1387 -86.8384 -117.431 38.0831 -72.9318 32.2167 69.0286 GPRESSAVG: 120160 71.7153 -46.0346 43.2225 -96.2902 -115.842 43.281 -73.6095 30.7085 67.9724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120160 CPU: 314.75, 0.00254761/step Wall: 314.75, 0.00254761/step, 0.000311374 hours remaining, 207.453125 MB of memory in use. ENERGY: 120160 548.0415 1648.2359 1873.9615 92.3962 -225852.7072 20700.6440 98.3354 0.0000 29624.4445 -171266.6482 256.4611 -200891.0927 -171186.3292 255.2144 -116.7301 -81.0152 544770.1287 7.8588 7.9486 LDB: ============= START OF LOAD BALANCING ============== 318.41 LDB: Largest compute 5788 load 0.018512 is 15.5% of average load 0.119505 LDB: Average compute 0.001357 is 1.1% of average load 0.119505 LDB: TIME 318.414 LOAD: AVG 0.119505 MAX 0.166904 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 207.453 MB LDB: TIME 318.414 LOAD: AVG 0.119505 MAX 0.166904 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.453 MB LDB: TIME 318.414 LOAD: AVG 0.119505 MAX 0.166904 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 207.453 MB LDB: ============== END OF LOAD BALANCING =============== 318.416 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.42 PRESSURE: 120200 102.782 -58.624 112.486 -131.497 1.11962 109.293 211.514 76.5387 290.954 GPRESSURE: 120200 82.6531 -88.1433 86.6811 -67.1278 20.5265 215.348 191.802 80.7213 395.822 PRESSAVG: 120200 19.0315 -31.8875 74.2028 -122.132 -8.85161 31.7054 104.87 -0.333045 -12.5702 GPRESSAVG: 120200 13.8885 -43.643 74.0093 -110.433 -8.86319 38.1739 106.881 -1.9772 -7.92843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120200 CPU: 314.863, 0.0028255/step Wall: 314.863, 0.0028255/step, 0.000313944 hours remaining, 206.300781 MB of memory in use. ENERGY: 120200 552.4933 1661.3439 1842.2430 97.7999 -225759.6618 20929.9610 98.0140 0.0000 29363.0061 -171214.8007 254.1978 -200577.8068 -171132.9514 255.0936 131.6187 166.3340 544219.4553 -0.7968 -0.9677 PRESSURE: 120240 -172.554 -65.0288 101.637 -88.2122 -235.95 133.5 195.354 83.8608 -168.687 GPRESSURE: 120240 -173.878 -40.7753 16.8784 -94.4497 -181.368 -4.69048 150.009 113.892 -125.198 PRESSAVG: 120240 -16.423 -70.6047 67.0669 -112.06 -70.029 22.9259 165.292 -17.682 148.306 GPRESSAVG: 120240 -14.2314 -66.3366 72.3049 -111.556 -68.9694 16.0828 158.603 -15.5125 144.481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120240 CPU: 314.965, 0.00256254/step Wall: 314.965, 0.00256254/step, 0.000256254 hours remaining, 206.300781 MB of memory in use. ENERGY: 120240 567.4323 1668.1525 1841.5696 104.7725 -225569.8817 20553.5991 108.9396 0.0000 29509.5239 -171215.8923 255.4662 -200725.4162 -171129.8652 255.8744 -192.3968 -160.1480 545021.0216 20.6180 20.4268 PRESSURE: 120280 160.326 3.46044 -11.78 18.4606 -130.293 -84.3237 57.7469 -75.2436 -211.556 GPRESSURE: 120280 145.057 -40.6461 13.6027 2.38147 -60.0212 -53.7231 88.4451 -62.2217 -151.206 PRESSAVG: 120280 -41.9429 102.148 21.9231 107.329 115.031 44.1447 112.6 26.9432 -55.6495 GPRESSAVG: 120280 -40.7636 102.614 18.9863 96.7762 117.046 48.1145 115.418 29.9016 -58.978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120280 CPU: 315.067, 0.00255218/step Wall: 315.067, 0.00255218/step, 0.00022686 hours remaining, 206.300781 MB of memory in use. ENERGY: 120280 525.6398 1662.0674 1850.3216 109.5629 -225534.9097 20608.4509 111.6750 0.0000 29385.2699 -171281.9222 254.3905 -200667.1921 -171198.2928 256.0826 -60.5076 -22.0567 545063.1457 5.8128 5.7683 PRESSURE: 120320 -20.0318 -10.8243 -42.4156 0.0842023 35.6235 11.5671 -39.0236 92.7787 -155.117 GPRESSURE: 120320 19.0598 21.3943 -80.5371 -7.95468 66.3771 61.8061 0.323791 39.3448 -133.808 PRESSAVG: 120320 64.6265 -15.5577 137.194 -17.1417 68.1851 -41.674 168.773 4.69298 -129.497 GPRESSAVG: 120320 65.0875 -27.602 135.547 -11.0417 65.7895 -45.2235 174.259 10.8633 -127.433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120320 CPU: 315.17, 0.00256441/step Wall: 315.17, 0.00256441/step, 0.000199454 hours remaining, 206.300781 MB of memory in use. ENERGY: 120320 514.8378 1649.7048 1854.7435 94.8951 -225436.2046 20426.6282 95.6858 0.0000 29515.7477 -171283.9617 255.5201 -200799.7094 -171195.1415 255.9005 -46.5084 -16.1237 544694.3247 1.1049 1.1479 PRESSURE: 120360 253.921 -97.3595 -8.1556 -97.9061 16.6912 -159.725 1.46673 -102.453 16.7315 GPRESSURE: 120360 259.029 -13.3199 11.9946 -90.9175 76.3093 -229.067 72.4528 -31.545 60.7759 PRESSAVG: 120360 97.2775 28.1921 -143.715 36.149 -69.2068 -116.93 -131.846 -32.9378 -10.5379 GPRESSAVG: 120360 97.8374 37.1801 -152.074 31.3237 -69.9652 -117.609 -127.56 -31.8183 -9.58898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120360 CPU: 315.272, 0.00256058/step Wall: 315.272, 0.00256058/step, 0.000170705 hours remaining, 206.300781 MB of memory in use. ENERGY: 120360 527.6512 1662.1432 1878.4950 99.9376 -225655.2993 20611.0716 103.2123 0.0000 29508.2455 -171264.5428 255.4551 -200772.7883 -171178.4073 255.0858 95.7813 132.0382 544383.7094 5.8443 6.0944 PRESSURE: 120400 104.951 150.628 -131.909 221.487 105.66 58.0568 -160.704 10.7483 -34.0912 GPRESSURE: 120400 139.373 164.495 -125.643 183.97 90.3745 29.9405 -140.632 -5.7676 43.1926 PRESSAVG: 120400 37.8168 -36.5074 -69.6172 5.25648 66.9185 -1.62716 -88.139 -5.37203 -43.6835 GPRESSAVG: 120400 38.6585 -33.4526 -58.5369 8.98325 68.423 -4.67401 -96.4981 -5.47986 -45.2005 TIMING: 120400 CPU: 315.374, 0.00255144/step Wall: 315.374, 0.00255144/step, 0.000141747 hours remaining, 206.300781 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: 120400 528.9727 1691.5065 1833.6238 89.6614 -225787.1984 20714.8386 111.8142 0.0000 29558.6897 -171258.0914 255.8918 -200816.7811 -171171.9710 255.9331 58.8401 90.9799 544868.1398 20.3506 20.6270 PRESSURE: 120440 -209.221 -47.3606 -60.0573 94.0914 -291.639 -33.2946 -79.1651 -109.421 -184.194 GPRESSURE: 120440 -171 -4.60582 31.006 107.305 -206.862 -27.1747 -117.869 -13.2862 -190.249 PRESSAVG: 120440 36.3523 21.8835 -55.8947 127.01 -96.4237 -9.90839 -81.9587 -74.4225 103.567 GPRESSAVG: 120440 39.3101 37.5029 -59.8107 121.865 -97.0819 -6.57612 -76.3056 -69.0355 101.808 TIMING: 120440 CPU: 315.476, 0.00254501/step Wall: 315.476, 0.00254501/step, 0.000113112 hours remaining, 206.300781 MB of memory in use. ENERGY: 120440 557.0765 1655.0305 1854.3333 85.7292 -225225.4448 20331.8703 103.9489 0.0000 29353.2404 -171284.2158 254.1133 -200637.4563 -171198.1784 255.3042 -228.3512 -189.3705 546260.7079 14.4985 14.6786 PRESSURE: 120480 -30.9736 -85.1319 11.4088 81.1794 -49.178 88.9228 21.8075 63.2883 -90.3612 GPRESSURE: 120480 13.028 -17.663 71.4027 65.7295 -64.3637 77.839 -48.6165 98.8245 -15.5514 PRESSAVG: 120480 110.818 -60.1075 44.0282 107.216 -61.1963 67.6361 42.2069 10.1889 -115.204 GPRESSAVG: 120480 108.157 -67.3876 47.85 103.716 -61.5576 66.1853 33.484 8.22884 -112.782 TIMING: 120480 CPU: 315.579, 0.00256104/step Wall: 315.579, 0.00256104/step, 8.53681e-05 hours remaining, 206.300781 MB of memory in use. ENERGY: 120480 551.4769 1647.0385 1864.8515 91.1983 -225605.5211 20660.6611 108.1351 0.0000 29470.3976 -171211.7620 255.1275 -200682.1596 -171134.4681 254.6914 -56.8376 -22.2957 546143.7423 -21.8606 -22.0608 PRESSURE: 120520 274.489 208.008 65.1157 253.568 -156.837 16.7906 42.8902 17.6139 184.262 GPRESSURE: 120520 339.067 156.011 157.191 220.14 -92.8401 13.0972 -13.5901 44.0145 169.409 PRESSAVG: 120520 133.77 -54.8405 -0.600339 54.3952 -108.425 93.7975 -3.3048 82.6288 9.01204 GPRESSAVG: 120520 132.819 -59.6303 3.04047 57.7907 -111.57 98.3209 -5.49193 80.2761 13.1154 TIMING: 120520 CPU: 315.682, 0.00257458/step Wall: 315.682, 0.00257458/step, 5.7213e-05 hours remaining, 206.300781 MB of memory in use. ENERGY: 120520 514.0675 1647.0355 1867.2574 88.4047 -225886.9576 20962.0310 98.3195 0.0000 29468.8599 -171240.9820 255.1142 -200709.8419 -171161.6063 255.4671 100.6382 138.5452 545604.4702 11.4523 11.4548 PRESSURE: 120560 139.082 -139.323 -62.5236 -194.822 -322.64 34.65 -107.217 34.4479 -201.334 GPRESSURE: 120560 119.048 -96.4717 8.77869 -263.061 -261.644 -8.30828 -212.076 63.22 -145.461 PRESSAVG: 120560 148.802 -68.9588 -39.8265 -90.1072 -111.347 89.5106 -70.9685 93.1302 17.3775 GPRESSAVG: 120560 141.999 -69.6399 -40.0455 -90.3977 -103.457 88.4741 -62.8314 86.6017 16.9798 TIMING: 120560 CPU: 315.784, 0.00257156/step Wall: 315.784, 0.00257156/step, 2.85728e-05 hours remaining, 206.300781 MB of memory in use. ENERGY: 120560 561.7705 1628.0979 1867.4742 87.8231 -225524.3120 20643.2978 95.8372 0.0000 29434.6594 -171205.3518 254.8181 -200640.0113 -171116.3769 255.0499 -128.2972 -96.0190 546366.7391 18.2777 18.5073 PRESSURE: 120600 -24.335 124.408 68.2658 7.1523 -306.858 7.00843 -8.73678 -1.32073 -7.06441 GPRESSURE: 120600 -3.28581 32.236 27.3051 115.658 -197.68 -13.781 9.23519 31.1956 -41.6776 PRESSAVG: 120600 83.9513 -27.0477 -26.0692 -127.062 -116.357 -7.53128 -85.3318 -6.12064 -105.868 GPRESSAVG: 120600 90.615 -35.68 -29.5824 -117.522 -122.987 -11.558 -86.6417 -8.10259 -107.788 TIMING: 120600 CPU: 315.886, 0.00255018/step Wall: 315.886, 0.00255018/step, 0 hours remaining, 206.300781 MB of memory in use. ENERGY: 120600 552.3644 1637.9226 1842.6614 90.1837 -225649.0729 20702.5694 95.1135 0.0000 29528.3136 -171199.9443 255.6289 -200728.2579 -171114.3075 255.1591 -112.7526 -80.8810 546725.3186 -46.0915 -46.7200 TCL: Setting parameter langevintemp to 260 TCL: Setting parameter langevinpistontemp to 260 TCL: Running for 600 steps PRESSURE: 120600 -26.8024 124.358 67.3058 7.1016 -305.046 6.45316 -9.69688 -1.87585 -8.54712 GPRESSURE: 120600 -3.40649 32.0952 26.913 115.517 -197.663 -13.3485 8.84301 31.6283 -40.708 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 120600 552.3644 1637.9226 1842.6614 90.1837 -225649.0732 20702.5694 95.1135 0.0000 29527.4202 -171200.8381 255.6211 -200728.2583 -171118.4724 255.6211 -113.4653 -80.5925 546725.3186 -113.4653 -80.5925 PRESSURE: 120640 2.07013 -44.2025 89.0876 -67.2311 -20.5235 10.3687 6.15874 -16.1613 -72.7819 GPRESSURE: 120640 12.1656 -47.1389 82.2588 -79.6877 -0.167752 -18.3985 16.9641 -50.8025 -1.51719 PRESSAVG: 120640 116.58 86.5037 -59.4381 6.24104 -42.7767 -24.9214 -130.437 -52.6474 -111.125 GPRESSAVG: 120640 119.901 91.6374 -62.2027 11.0375 -44.2364 -18.3493 -124.898 -44.7881 -113.337 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120640 CPU: 315.994, 0.00255285/step Wall: 315.994, 0.00255285/step, 0.00039711 hours remaining, 206.300781 MB of memory in use. ENERGY: 120640 523.3659 1647.2613 1854.6842 99.9728 -225636.0861 20635.2002 105.9274 0.0000 29585.8348 -171183.8395 256.1268 -200769.6742 -171100.1635 255.9524 -30.4118 3.4936 546574.2611 -12.4405 -12.5575 PRESSURE: 120680 37.7992 -69.4544 7.62033 -7.00468 -117.674 -40.0649 5.90999 -44.6109 -195.181 GPRESSURE: 120680 50.729 -88.5145 -30.804 -53.6604 -60.4787 -48.0046 64.6128 -92.2164 -168.007 PRESSAVG: 120680 123.448 -110.064 -37.7967 -79.6818 -104.524 28.481 -94.2647 13.0497 -45.6345 GPRESSAVG: 120680 120.264 -113.866 -31.3818 -88.1279 -101.795 22.4191 -93.6049 13.3799 -44.9637 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120680 CPU: 316.097, 0.00256199/step Wall: 316.097, 0.00256199/step, 0.000370066 hours remaining, 206.300781 MB of memory in use. ENERGY: 120680 524.3167 1644.8894 1832.7189 89.6263 -225381.7600 20681.5940 112.3100 0.0000 29344.8478 -171151.4568 254.0406 -200496.3046 -171064.1535 255.4653 -91.6851 -59.2522 546606.5423 -8.9033 -8.8314 PRESSURE: 120720 249.932 -59.7649 -149.128 3.22676 -24.3891 -10.1473 -125.249 -51.5618 94.3294 GPRESSURE: 120720 260.246 -52.4721 -200.729 -36.2762 47.2405 -72.9574 -107.99 -106.973 114.596 PRESSAVG: 120720 171.149 35.6906 -111.334 104.398 -5.90425 -108.841 -98.6086 -131.062 -31.7399 GPRESSAVG: 120720 169.299 47.99 -119.887 100.586 -5.45258 -112.329 -97.5067 -128.54 -29.3666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120720 CPU: 316.199, 0.00256075/step Wall: 316.199, 0.00256075/step, 0.000341433 hours remaining, 206.300781 MB of memory in use. ENERGY: 120720 572.1480 1663.7819 1856.5059 89.9940 -225430.6722 20699.9840 107.0104 0.0000 29374.4951 -171066.7529 254.2973 -200441.2480 -170988.8379 254.4017 106.6240 140.6941 545678.7637 44.5015 44.8265 PRESSURE: 120760 -54.6974 68.2833 114.913 130.002 -175.12 -122.172 147.735 -141.147 -402.981 GPRESSURE: 120760 -82.0077 82.4319 12.6393 159.32 -85.1939 -100.87 196.731 -168.421 -352.647 PRESSAVG: 120760 57.1978 43.8785 -116.76 117.151 29.69 -68.444 -79.5258 -91.0674 -149.002 GPRESSAVG: 120760 57.346 33.906 -108.547 128.245 31.0689 -60.8656 -88.7633 -94.4274 -149.359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120760 CPU: 316.301, 0.00255926/step Wall: 316.301, 0.00255926/step, 0.000312799 hours remaining, 206.300781 MB of memory in use. ENERGY: 120760 571.9432 1634.1449 1854.4327 92.8081 -225166.5245 20429.2509 105.5286 0.0000 29506.6260 -170971.7902 255.4411 -200478.4162 -170891.0179 255.7806 -210.9326 -173.2828 546422.5271 -20.7048 -20.3146 PRESSURE: 120800 -295.956 57.6013 -70.8046 71.1825 -59.0266 -7.17001 -157.477 -6.07473 -89.0484 GPRESSURE: 120800 -251.664 48.589 -133.991 45.3931 -25.7806 7.61014 -96.4933 -10.4969 -70.9917 PRESSAVG: 120800 -61.5181 102.853 -5.791 138.006 -16.1028 65.5604 -23.734 52.807 12.5669 GPRESSAVG: 120800 -65.2477 112.173 -6.05573 125.246 -13.3464 71.1098 -23.2591 50.1973 13.3948 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120800 CPU: 316.404, 0.00256485/step Wall: 316.404, 0.00256485/step, 0.000284983 hours remaining, 206.300781 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: 120800 539.8875 1698.5765 1852.0327 87.7713 -225063.3700 20372.4806 101.3220 0.0000 29488.5420 -170922.7574 255.2846 -200411.2994 -170844.2023 256.0344 -148.0105 -116.1455 545520.3940 -21.6847 -21.7331 PRESSURE: 120840 345.92 80.062 76.6144 89.3683 -84.7077 -71.2957 -29.8456 -10.2701 255.381 GPRESSURE: 120840 379.361 81.6566 97.7694 178.664 -56.3556 -66.7672 -125.576 -12.3511 299.863 PRESSAVG: 120840 53.5698 103.756 -98.7374 117.177 -221.151 -95.6312 -202.228 -67.4052 151.298 GPRESSAVG: 120840 56.8753 98.3733 -103.12 123.582 -223.262 -104.527 -194.295 -58.326 150.501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120840 CPU: 316.507, 0.00256866/step Wall: 316.507, 0.00256866/step, 0.000256866 hours remaining, 206.300781 MB of memory in use. ENERGY: 120840 578.6753 1676.1412 1863.4982 99.2372 -225620.6534 20985.0902 99.7159 0.0000 29434.8447 -170883.4506 254.8197 -200318.2953 -170807.2331 254.9066 172.1979 207.6229 545087.6698 -5.4275 -5.2952 PRESSURE: 120880 38.6396 14.4203 30.2679 -14.1624 -124.016 -158.411 -125.394 -51.1215 139.124 GPRESSURE: 120880 123.179 -25.0469 2.83811 98.2065 -137.739 -148.768 -70.2626 -161.813 180.179 PRESSAVG: 120880 62.1514 63.5141 56.8504 54.8564 -176.027 -105.577 -85.451 -20.8508 131.388 GPRESSAVG: 120880 62.1971 63.1403 46.0719 57.2938 -179.833 -100.824 -84.7934 -31.0811 134.399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120880 CPU: 316.61, 0.00257048/step Wall: 316.61, 0.00257048/step, 0.000228487 hours remaining, 206.300781 MB of memory in use. ENERGY: 120880 539.7412 1660.3448 1850.6205 93.7498 -225457.1818 20810.3083 103.8407 0.0000 29743.7088 -170654.8677 257.4936 -200398.5764 -170566.4732 256.4386 17.9158 55.2066 546107.6327 5.8373 5.5875 PRESSURE: 120920 -364.722 88.1757 155.519 130.934 -17.1129 33.2747 38.8668 132.857 -6.35605 GPRESSURE: 120920 -344.565 24.169 221.293 173.765 19.0961 -25.8466 -80.5695 103.582 39.8267 PRESSAVG: 120920 3.61333 -6.80054 20.9942 -14.3348 -64.0181 -41.8192 -118.045 58.7442 102.143 GPRESSAVG: 120920 3.60044 -6.92716 34.9236 -20.5744 -61.2529 -36.9889 -125.091 55.7649 100.302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120920 CPU: 316.712, 0.00255205/step Wall: 316.712, 0.00255204/step, 0.000198492 hours remaining, 206.300781 MB of memory in use. ENERGY: 120920 580.7856 1699.5262 1848.6471 97.9335 -225063.7001 20450.4721 105.9160 0.0000 29589.9244 -170690.4950 256.1622 -200280.4195 -170612.0292 256.7056 -129.3969 -95.2142 546152.0269 13.9126 14.2164 PRESSURE: 120960 -151.848 138.548 284.116 231.352 -235.95 -186.44 225.415 -74.9097 155.954 GPRESSURE: 120960 -108.954 150.715 255.584 184.037 -192.943 -207.23 244.712 -74.294 186.327 PRESSAVG: 120960 4.87758 103.462 86.5758 181.595 6.23574 -54.4796 6.4218 49.0098 93.8892 GPRESSAVG: 120960 3.58676 102.758 78.4233 184.145 5.7682 -58.0057 7.59107 48.2873 96.3481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120960 CPU: 316.814, 0.00256462/step Wall: 316.814, 0.00256462/step, 0.000170975 hours remaining, 206.300781 MB of memory in use. ENERGY: 120960 569.8949 1711.5085 1849.0548 103.9318 -225473.7975 20639.2757 104.1375 0.0000 29859.1688 -170636.8256 258.4931 -200495.9943 -170558.4826 256.9828 -77.2812 -38.5234 545245.5930 35.0009 35.2343 PRESSURE: 121000 -28.0117 60.8775 87.2534 198.79 247.149 -53.9398 106.979 14.017 22.3846 GPRESSURE: 121000 29.8651 0.590087 26.0094 143.373 256.829 -80.0815 121.7 -40.4303 60.1504 PRESSAVG: 121000 -19.7975 7.50353 92.6166 130.031 -36.3663 -140.514 76.0346 -49.1674 107.377 GPRESSAVG: 121000 -15.3217 10.4239 89.9107 129.986 -38.698 -145.292 77.2867 -48.841 104.549 TIMING: 121000 CPU: 316.918, 0.0026043/step Wall: 316.918, 0.0026043/step, 0.000144683 hours remaining, 206.300781 MB of memory in use. ENERGY: 121000 528.5440 1676.6604 1845.9709 84.0461 -225270.0284 20760.2571 96.1590 0.0000 29766.4768 -170511.9141 257.6907 -200278.3909 -170429.6671 258.1782 80.5072 115.6148 545150.2679 17.0710 16.8431 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 -206.859 -75.465 2.81624 23.0698 164.66 -105.29 64.1089 -76.2179 -173.771 GPRESSURE: 121040 -217.922 -77.1097 21.9207 107.04 249.923 -113.724 61.8323 -38.2495 -138.084 PRESSAVG: 121040 -133.458 75.5281 24.9045 204.365 77.7443 -136.666 62.3359 -82.4865 40.6995 GPRESSAVG: 121040 -130.505 76.6088 33.311 208.836 77.672 -133.891 56.4577 -81.1916 37.6143 TIMING: 121040 CPU: 317.04, 0.00304145/step Wall: 317.04, 0.00304145/step, 0.000135176 hours remaining, 206.339844 MB of memory in use. ENERGY: 121040 564.2523 1703.4862 1844.7764 97.1770 -225077.6492 20601.8514 102.9857 0.0000 29633.1523 -170529.9678 256.5365 -200163.1201 -170453.1573 257.0124 -71.9900 -35.3611 545795.3542 -5.0049 -5.0729 PRESSURE: 121080 -59.5413 9.62232 162.71 95.252 290.298 -151.482 231.532 -171.636 80.0994 GPRESSURE: 121080 -19.365 109.013 149.904 35.3813 345.608 -193.963 249.762 -226.638 101.554 PRESSAVG: 121080 -152.214 -3.81937 99.1357 92.5789 170.757 -61.7064 156.748 -59.3448 -41.8537 GPRESSAVG: 121080 -152.155 -2.7149 98.2634 86.9666 169.524 -77.266 160.82 -47.7179 -41.3586 TIMING: 121080 CPU: 317.143, 0.00256197/step Wall: 317.143, 0.00256197/step, 8.5399e-05 hours remaining, 206.339844 MB of memory in use. ENERGY: 121080 575.4587 1709.7163 1852.9784 91.6073 -225455.2247 20848.5128 101.9490 0.0000 29727.6451 -170547.3571 257.3545 -200275.0022 -170465.0286 256.7860 103.6185 142.5992 545168.0586 -7.7703 -7.9965 PRESSURE: 121120 -355.234 -180.749 69.354 -189.273 -266.333 -11.3612 133.73 -95.9142 -266.288 GPRESSURE: 121120 -332.035 -202.023 20.774 -112.534 -150.069 -0.864928 179.708 -48.4594 -293.392 PRESSAVG: 121120 -33.4663 17.1691 130.117 57.3325 76.7681 -49.4154 197.847 -97.0953 -90.9732 GPRESSAVG: 121120 -41.4415 17.2248 126.91 63.7848 85.9348 -35.4451 207.903 -108.215 -91.2802 TIMING: 121120 CPU: 317.245, 0.00257079/step Wall: 317.245, 0.00257079/step, 5.71287e-05 hours remaining, 206.339844 MB of memory in use. ENERGY: 121120 584.0425 1649.0951 1842.6507 87.6658 -224721.9491 20213.9922 109.8495 0.0000 29704.4355 -170530.2177 257.1536 -200234.6532 -170447.0993 257.5106 -295.9516 -258.4984 546990.3424 -15.8905 -15.5956 PRESSURE: 121160 -69.5898 329.817 238.388 217.202 210.815 78.0793 206.177 -65.3328 -229.163 GPRESSURE: 121160 14.6855 261.692 212.409 227.916 223.55 -2.26405 248.328 -101.965 -224.75 PRESSAVG: 121160 -116.403 73.9708 174.373 6.81455 98.2978 91.1199 188.246 -27.3584 -77.1474 GPRESSAVG: 121160 -114.878 75.2193 185.504 1.95412 91.6006 81.2354 171.314 -17.5463 -73.5305 TIMING: 121160 CPU: 317.348, 0.0025634/step Wall: 317.348, 0.0025634/step, 2.84822e-05 hours remaining, 206.339844 MB of memory in use. ENERGY: 121160 562.8823 1616.6260 1870.5312 96.6981 -224912.4979 20641.0743 116.0893 0.0000 29526.0392 -170482.5575 255.6092 -200008.5967 -170399.8149 257.2191 -29.3125 4.4951 546196.3913 -31.7508 -32.2692 PRESSURE: 121200 -55.6486 34.5631 101.82 -114.194 132.269 -122.944 -20.1683 -224.737 -104.541 GPRESSURE: 121200 -39.4573 35.4114 146.895 -173.14 190.759 -111.305 -27.187 -221.544 -71.3344 PRESSAVG: 121200 -56.376 153.382 110.487 20.0416 130.679 -59.1429 15.8886 -185.445 -48.5683 GPRESSAVG: 121200 -55.7723 146.229 110.879 28.0751 133.546 -47.1201 26.6226 -193.033 -51.2908 TIMING: 121200 CPU: 317.451, 0.00258204/step Wall: 317.451, 0.00258204/step, 0 hours remaining, 206.339844 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: 121200 555.6420 1662.3594 1869.5609 85.5829 -225321.1975 20725.4763 119.8071 0.0000 29823.1228 -170479.6461 258.1811 -200302.7689 -170399.7163 257.3488 -9.3069 26.6558 545458.0222 8.5782 8.8276 TCL: Setting parameter langevintemp to 261 TCL: Setting parameter langevinpistontemp to 261 TCL: Running for 600 steps PRESSURE: 121200 -53.0139 35.1563 104.849 -113.601 132.555 -119.402 -17.1394 -221.195 -106.752 GPRESSURE: 121200 -39.4734 35.885 146.951 -172.666 190.5 -111.457 -27.13 -221.695 -72.1968 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 555.6420 1662.3594 1869.5609 85.5829 -225321.1983 20725.4764 119.8071 0.0000 29822.2327 -170480.5370 258.1734 -200302.7696 -170398.3221 258.1734 -9.0701 26.2764 545458.0222 -9.0701 26.2764 PRESSURE: 121240 86.2339 -52.7243 204.519 -168.394 115.54 133.875 98.745 49.2258 -81.8846 GPRESSURE: 121240 89.0657 5.91197 196.008 -183.082 188.519 51.4033 84.092 73.2046 -50.9872 PRESSAVG: 121240 -182.383 -19.5851 141.251 -150.133 207.61 -45.6213 33.3808 -131.028 17.4594 GPRESSAVG: 121240 -182.356 -16.3712 126.856 -162.764 203.241 -53.5481 38.6986 -127.218 22.2414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121240 CPU: 317.56, 0.0025775/step Wall: 317.56, 0.0025775/step, 0.000400944 hours remaining, 206.339844 MB of memory in use. ENERGY: 121240 565.9965 1725.8279 1866.1477 84.3485 -225116.2119 20580.0115 104.0845 0.0000 29727.8102 -170461.9850 257.3559 -200189.7952 -170374.8610 257.7325 39.9630 75.5324 546198.5812 14.2286 14.3757 PRESSURE: 121280 133.09 95.6385 144.208 83.4593 276.908 -135.713 7.85758 -203.682 81.1408 GPRESSURE: 121280 188.907 133.36 122.446 76.9768 297.57 -101.316 25.8493 -224.592 121.523 PRESSAVG: 121280 42.0029 65.2466 15.8702 2.90603 131.644 3.50976 -117.738 -73.4172 -56.874 GPRESSAVG: 121280 37.4525 57.7269 19.2259 12.705 140.133 14.2264 -118.691 -80.5464 -60.1398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121280 CPU: 317.663, 0.00256856/step Wall: 317.663, 0.00256856/step, 0.000371014 hours remaining, 206.339844 MB of memory in use. ENERGY: 121280 557.2271 1674.5358 1864.9962 100.3201 -225216.7506 20763.9459 101.0793 0.0000 29743.1743 -170411.4719 257.4889 -200154.6462 -170333.6321 257.6412 163.7128 202.6669 545888.5892 38.9241 39.1484 PRESSURE: 121320 28.3451 -1.502 131.087 119.701 147.961 1.10302 65.3187 -31.3629 43.9938 GPRESSURE: 121320 61.9705 45.9362 141.401 70.5185 154.363 -19.4944 20.1111 -62.7785 107.893 PRESSAVG: 121320 -123.961 -11.9612 91.6537 49.6799 19.8662 -14.2546 -2.72651 -67.8621 -3.37879 GPRESSAVG: 121320 -117.499 -0.937079 92.7889 40.018 14.3345 -15.3693 -7.97045 -69.438 -5.52741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121320 CPU: 317.765, 0.00255727/step Wall: 317.765, 0.00255727/step, 0.00034097 hours remaining, 206.339844 MB of memory in use. ENERGY: 121320 547.9819 1684.2636 1847.9236 97.7409 -225094.8490 20541.2711 101.9402 0.0000 29849.7055 -170424.0221 258.4112 -200273.7276 -170337.3185 258.2108 73.4332 108.0756 545747.9090 -35.8244 -36.2307 PRESSURE: 121360 -100.949 77.8608 -82.8374 231.312 -295.811 28.7756 -74.7989 12.9254 201.939 GPRESSURE: 121360 -45.0069 91.3991 -28.1483 274.359 -288.719 130.838 -86.3835 -30.4299 243.789 PRESSAVG: 121360 -68.9621 -35.7837 39.7084 106.129 60.4583 23.0315 6.10602 -0.243244 -22.8722 GPRESSAVG: 121360 -69.2233 -32.0316 35.3696 108.304 60.8222 18.1349 12.5804 0.772631 -23.0171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121360 CPU: 317.868, 0.002566/step Wall: 317.868, 0.002566/step, 0.000313622 hours remaining, 206.339844 MB of memory in use. ENERGY: 121360 546.1449 1651.7147 1860.2467 100.3923 -224952.7027 20519.5312 108.9745 0.0000 29828.7097 -170336.9886 258.2294 -200165.6983 -170243.5260 258.5302 -64.9403 -29.9787 546657.2109 -10.4587 -10.4727 PRESSURE: 121400 -23.9295 -188.587 53.3551 -60.9684 -257.815 182.327 158.635 243.882 6.51769 GPRESSURE: 121400 10.0781 -225.305 54.9838 -60.7081 -243.975 159.346 167.694 215.557 71.5714 PRESSAVG: 121400 -65.4867 -66.3304 -58.9747 75.6343 -51.8975 65.6187 2.11066 97.047 188.313 GPRESSAVG: 121400 -65.7013 -68.1707 -52.5737 78.4448 -52.7882 58.4239 4.37861 105.2 189.171 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121400 CPU: 317.971, 0.00256925/step Wall: 317.971, 0.00256925/step, 0.000285473 hours remaining, 206.339844 MB of memory in use. ENERGY: 121400 541.1522 1644.1951 1864.7904 98.2641 -224796.2483 20428.9798 117.4049 0.0000 29773.3157 -170328.1460 257.7499 -200101.4617 -170241.3315 257.7210 -91.7422 -54.1086 546629.5923 23.6429 23.5605 PRESSURE: 121440 -11.268 11.3324 52.9201 133.521 -29.8578 85.7611 141.411 106.57 -202.982 GPRESSURE: 121440 89.7845 6.68651 38.8585 208.537 -56.9949 84.7132 152.796 82.019 -172.262 PRESSAVG: 121440 67.5434 -110.978 5.52429 18.6883 -156.323 60.0419 126.626 104.628 -6.43546 GPRESSAVG: 121440 63.8385 -115.027 0.886173 25.9444 -153.382 70.4066 127.262 98.6724 -5.52832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121440 CPU: 318.073, 0.00256743/step Wall: 318.073, 0.00256743/step, 0.000256743 hours remaining, 206.339844 MB of memory in use. ENERGY: 121440 541.9558 1667.3929 1869.8335 95.0014 -224939.5892 20496.8036 119.5290 0.0000 29865.1753 -170283.8977 258.5451 -200149.0731 -170199.5953 257.6895 -81.3694 -46.4909 545863.8607 -31.7382 -31.6907 PRESSURE: 121480 -83.1596 -238.193 172.318 -71.3065 55.3685 36.0874 197.79 47.2217 -165.813 GPRESSURE: 121480 10.1508 -218.034 110.97 -78.5331 61.8292 70.2163 265.08 9.75737 -167.497 PRESSAVG: 121480 -78.2594 -67.136 13.5386 61.386 136.778 7.82132 64.2505 16.0516 -34.4267 GPRESSAVG: 121480 -75.8807 -60.8213 14.4034 52.7976 133.57 8.58972 57.8614 19.8776 -33.7473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121480 CPU: 318.176, 0.00257926/step Wall: 318.176, 0.00257926/step, 0.000229267 hours remaining, 206.339844 MB of memory in use. ENERGY: 121480 538.7630 1670.3321 1865.0720 92.4732 -224538.1561 20310.1014 103.4707 0.0000 29706.1164 -170251.8273 257.1681 -199957.9437 -170161.8454 257.6970 -64.5346 -31.8389 547092.4092 8.0306 7.9807 PRESSURE: 121520 124.517 1.61573 -19.0326 166.502 57.7495 -36.4031 1.25511 -70.642 381.459 GPRESSURE: 121520 199.423 7.27606 -19.8945 190.967 50.9023 6.20186 -7.38829 -105.273 431.691 PRESSAVG: 121520 15.0249 6.58453 51.8585 185.373 -22.2872 -22.8838 79.8745 -37.1693 -19.6979 GPRESSAVG: 121520 18.0766 -1.189 63.1038 189.42 -23.2674 -22.8226 73.4485 -35.5298 -20.7993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121520 CPU: 318.279, 0.0025666/step Wall: 318.279, 0.0025666/step, 0.000199625 hours remaining, 206.542969 MB of memory in use. ENERGY: 121520 560.9478 1635.4728 1871.0745 89.2892 -225277.1187 20957.4955 101.8505 0.0000 29849.6308 -170211.3577 258.4105 -200060.9884 -170125.7168 257.8833 187.9084 227.3387 545759.7754 -8.9867 -8.6634 PRESSURE: 121560 -127.084 -101.146 107.521 -52.1187 76.4825 -48.1709 111.668 -84.5381 -192.063 GPRESSURE: 121560 -121.806 -63.5969 183.758 -78.5417 110.337 -27.4573 111.047 -81.2682 -126.085 PRESSAVG: 121560 23.1157 -44.1484 -34.927 70.0586 19.2283 44.7598 -16.6677 14.3386 77.5569 GPRESSAVG: 121560 22.4801 -46.9402 -41.4293 72.0418 20.8855 35.0814 -15.8682 17.1896 76.0541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121560 CPU: 318.382, 0.00256475/step Wall: 318.382, 0.00256475/step, 0.000170983 hours remaining, 206.542969 MB of memory in use. ENERGY: 121560 570.9165 1670.4946 1863.2365 100.9650 -224775.6040 20408.8197 106.4012 0.0000 29840.3888 -170214.3816 258.3305 -200054.7705 -170126.9328 258.0752 -80.8881 -45.8515 546674.9761 39.9670 39.8066 PRESSURE: 121600 -327.588 -82.5857 -28.0141 -112.427 -39.3097 0.0756755 -71.3825 42.3589 -239.851 GPRESSURE: 121600 -292.315 -45.49 22.4594 -144.171 -39.272 41.187 -148.447 56.7 -183.573 PRESSAVG: 121600 96.911 -17.7394 -3.73246 -18.0927 -84.3044 4.22765 -17.9328 1.451 -82.6253 GPRESSAVG: 121600 94.5422 -15.5747 -4.12662 -25.3146 -82.3753 3.80806 -18.5314 -1.14807 -81.8045 TIMING: 121600 CPU: 318.484, 0.00256414/step Wall: 318.484, 0.00256415/step, 0.000142453 hours remaining, 206.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121600 578.5080 1661.0830 1874.8243 103.8591 -224919.9512 20447.6471 109.4602 0.0000 29895.2329 -170249.3367 258.8053 -200144.5696 -170161.3795 258.6930 -202.2495 -171.7202 547095.4698 -23.3396 -23.2125 PRESSURE: 121640 48.7451 35.0849 -22.0332 50.5198 37.7527 -175.845 -96.7901 -124.925 117.337 GPRESSURE: 121640 52.7932 101.758 -63.667 26.7297 126.928 -213.27 -75.9887 -110.377 115.629 PRESSAVG: 121640 -60.3679 -94.741 14.1567 -104.076 -3.13244 -30.7972 -64.9388 25.625 86.4944 GPRESSAVG: 121640 -61.2861 -93.8242 13.807 -100.507 -2.77802 -25.102 -61.271 22.1116 87.0278 TIMING: 121640 CPU: 318.586, 0.00255449/step Wall: 318.586, 0.00255449/step, 0.000113533 hours remaining, 206.542969 MB of memory in use. ENERGY: 121640 534.5993 1671.9332 1857.0759 90.7646 -225201.3311 20747.8489 103.1870 0.0000 29994.2627 -170201.6595 259.6626 -200195.9222 -170112.8699 258.9686 67.9450 98.4500 546373.2874 7.6647 7.6546 PRESSURE: 121680 -195.663 -78.9259 44.354 -54.0266 -25.6297 -138.445 -47.6045 -106.565 -299.349 GPRESSURE: 121680 -183.607 -55.0389 70.1853 -59.937 7.96011 -68.1421 14.6054 -173.146 -248.949 PRESSAVG: 121680 76.6711 -54.5234 -5.68437 -24.7282 7.91382 -52.4708 -88.8233 -11.2975 -38.6325 GPRESSAVG: 121680 72.0164 -50.4173 -5.43135 -25.0492 11.4785 -55.6919 -89.0967 -14.975 -38.5224 TIMING: 121680 CPU: 318.689, 0.00257/step Wall: 318.689, 0.00257/step, 8.56665e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 121680 582.8036 1693.3805 1849.8843 90.4895 -224644.5396 20362.4228 105.5241 0.0000 29710.5926 -170249.4422 257.2069 -199960.0348 -170162.2355 258.2096 -173.5474 -141.5321 547097.1628 15.3175 14.9908 PRESSURE: 121720 -107.217 116.065 -6.07716 108.614 -145.319 49.0378 -86.163 77.9949 -200.712 GPRESSURE: 121720 -131.538 133.739 -45.3525 196.658 -53.3866 22.1058 -81.7057 33.7034 -161.261 PRESSAVG: 121720 -50.3804 43.8868 32.3467 61.6432 54.6016 -117.551 -45.7423 -87.3927 -72.3016 GPRESSAVG: 121720 -45.0509 43.1203 28.9409 58.4113 47.1514 -115.864 -48.1497 -88.3605 -71.2451 TIMING: 121720 CPU: 318.792, 0.00256901/step Wall: 318.792, 0.00256901/step, 5.70891e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 121720 548.6149 1655.5333 1876.3608 97.8589 -224587.9683 20301.3396 109.8706 0.0000 29733.5531 -170264.8372 257.4057 -199998.3903 -170188.1039 257.6112 -151.0827 -115.3951 546445.7417 -22.6935 -23.0482 PRESSURE: 121760 -380.039 126.069 111.858 59.4104 -152.029 -18.6277 38.7399 -21.6413 -325.882 GPRESSURE: 121760 -334.719 132.146 147.779 104.788 -134.916 17.3443 -21.9233 -69.2294 -290.431 PRESSAVG: 121760 -133.578 99.8083 55.4086 52.1283 -9.19887 23.788 -24.036 39.9355 42.3916 GPRESSAVG: 121760 -132.775 110.56 58.3025 47.96 -8.99013 26.2348 -26.1377 45.1028 41.0244 TIMING: 121760 CPU: 318.894, 0.00255405/step Wall: 318.894, 0.00255405/step, 2.83783e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 121760 596.4669 1711.8313 1858.3308 88.1328 -224560.5272 20268.4651 106.7611 0.0000 29663.6917 -170266.8475 256.8009 -199930.5392 -170178.2584 257.8769 -285.9833 -253.3555 546688.5129 -33.4618 -33.5801 PRESSURE: 121800 -399.164 -6.26021 105.816 -66.0278 153.339 190.536 130.124 137.204 60.3736 GPRESSURE: 121800 -312.685 -3.58514 111.124 -30.5916 181.534 221.418 209.346 129.437 48.7458 PRESSAVG: 121800 -147.971 65.2314 60.7615 3.52865 225.245 7.50274 25.1198 -13.5751 -12.2931 GPRESSAVG: 121800 -146.15 47.2396 63.6146 14.9103 226.695 10.8307 31.1051 -8.16548 -14.9406 TIMING: 121800 CPU: 318.997, 0.00256217/step Wall: 318.997, 0.00256217/step, 0 hours remaining, 206.542969 MB of memory in use. ENERGY: 121800 570.2230 1688.4095 1838.0521 88.8589 -224746.0734 20400.8116 109.2698 0.0000 29831.7285 -170218.7200 258.2556 -200050.4485 -170131.2570 257.6392 -61.8174 -27.4684 546139.8709 21.6603 21.8680 TCL: Setting parameter langevintemp to 262 TCL: Setting parameter langevinpistontemp to 262 TCL: Running for 600 steps PRESSURE: 121800 -400.409 -3.72275 106.65 -63.4907 151.867 189.662 130.957 136.33 64.781 GPRESSURE: 121800 -312.084 -3.09974 110.869 -30.1066 181.559 221.609 209.091 129.628 49.2916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 121800 570.2230 1688.4095 1838.0521 88.8589 -224746.0732 20400.8117 109.2698 0.0000 29830.8139 -170219.6343 258.2476 -200050.4482 -170136.9841 258.2476 -61.2537 -27.0779 546139.8709 -61.2537 -27.0779 PRESSURE: 121840 113.041 40.1576 -75.5738 36.2301 212.988 -51.673 57.5069 -170.917 -208.022 GPRESSURE: 121840 101.547 42.0778 -137.059 8.58764 282.165 -50.1234 57.7297 -126.239 -167.67 PRESSAVG: 121840 -43.1805 139.257 -11.0154 103.086 63.3313 26.9155 71.552 -65.3919 -49.457 GPRESSAVG: 121840 -44.8768 142.622 -18.2588 94.5467 64.7731 33.3232 73.9556 -79.9288 -49.1597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121840 CPU: 319.106, 0.00257618/step Wall: 319.106, 0.00257618/step, 0.000400739 hours remaining, 206.542969 MB of memory in use. ENERGY: 121840 529.5063 1610.6393 1852.5706 94.1310 -224368.8290 20405.8144 113.2068 0.0000 29597.3300 -170165.6306 256.2264 -199762.9606 -170078.5361 256.8109 39.3357 72.0138 545889.4085 -9.7687 -9.7545 PRESSURE: 121880 118.153 39.0497 -106.946 41.3673 -11.2324 -2.36388 69.5777 -75.1293 123.94 GPRESSURE: 121880 166.516 50.1576 -109.961 -6.56459 36.4266 19.6137 111.567 -32.229 132.51 PRESSAVG: 121880 -86.9834 21.3585 -18.614 21.2593 67.7508 -52.2644 125.227 -148.396 46.4608 GPRESSAVG: 121880 -85.9378 16.7913 -12.6907 19.0443 68.2461 -65.7177 124.506 -129.947 44.0607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121880 CPU: 319.208, 0.0025661/step Wall: 319.208, 0.0025661/step, 0.000370659 hours remaining, 206.542969 MB of memory in use. ENERGY: 121880 572.9654 1663.4802 1835.9071 89.3693 -224839.6311 20635.1408 120.6082 0.0000 29817.5242 -170104.6357 258.1326 -199922.1600 -170020.1638 257.9249 76.9534 111.8175 545355.0548 9.0761 8.7897 PRESSURE: 121920 78.8299 81.8849 127.04 110.56 71.4727 179.013 262.366 122.744 28.2939 GPRESSURE: 121920 120.574 95.1814 148.871 121.629 146.986 140.773 201.234 59.0212 17.6526 PRESSAVG: 121920 -4.43474 -21.6314 28.8587 0.432216 -119.151 64.3276 197.076 4.6274 22.0087 GPRESSAVG: 121920 -9.0105 -18.5977 28.5719 7.13185 -118.941 70.8413 193.254 -13.363 27.1009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121920 CPU: 319.31, 0.00255385/step Wall: 319.31, 0.00255385/step, 0.000340514 hours remaining, 206.542969 MB of memory in use. ENERGY: 121920 571.0461 1704.5918 1857.7791 96.6587 -224833.9506 20632.0533 103.7914 0.0000 29856.9043 -170011.1259 258.4735 -199868.0303 -169920.7981 258.5296 59.5322 95.0706 545405.3843 -33.8590 -33.6169 PRESSURE: 121960 63.2542 -190.716 11.56 -147.809 -154.866 -85.7449 104.08 -135.097 -57.4414 GPRESSURE: 121960 59.5352 -184.463 17.9781 -132.848 -97.1533 -179.872 143.085 -98.307 -20.1552 PRESSAVG: 121960 10.3903 32.7551 -4.95088 61.5552 21.8706 18.4923 106.9 -37.9657 -78.6068 GPRESSAVG: 121960 8.9746 43.2388 -2.74791 54.6808 25.1279 17.7052 111.881 -26.4941 -80.9241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121960 CPU: 319.413, 0.00255818/step Wall: 319.413, 0.00255818/step, 0.000312666 hours remaining, 206.542969 MB of memory in use. ENERGY: 121960 558.5112 1653.8277 1868.0942 91.5377 -224568.1326 20474.3033 94.0845 0.0000 29855.0195 -169972.7546 258.4572 -199827.7741 -169895.1499 258.5101 -49.6844 -19.2578 546432.3566 -15.4487 -15.6072 PRESSURE: 122000 320.925 85.2674 56.3425 193.582 30.0026 -24.4346 92.6368 -31.4044 -11.0616 GPRESSURE: 122000 362.331 67.883 75.4319 154.195 27.7669 -38.1657 68.2831 9.88068 53.2546 PRESSAVG: 122000 202.759 -59.9433 6.98845 36.1456 -98.5428 -26.8685 74.8484 -51.748 -5.42339 GPRESSAVG: 122000 207.634 -66.379 5.6873 43.0239 -104.825 -34.2384 64.2601 -58.8831 -5.28652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122000 CPU: 319.517, 0.00260898/step Wall: 319.517, 0.00260898/step, 0.000289887 hours remaining, 206.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122000 556.7839 1645.2380 1837.4460 88.9919 -224859.8347 20688.3955 98.9755 0.0000 29901.9984 -170042.0057 258.8639 -199944.0040 -169955.1375 258.6885 113.2886 147.7843 545499.8779 32.9310 32.5075 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 -180.601 22.6186 42.0214 101.557 42.8171 -73.634 51.3174 -100.459 -42.7367 GPRESSURE: 122040 -130.014 26.6056 123.813 100.564 89.9371 -74.6968 155.732 -42.8893 -60.6672 PRESSAVG: 122040 49.2594 -57.5381 39.225 20.8388 20.8012 -76.5173 58.1948 -96.15 -36.2127 GPRESSAVG: 122040 48.4529 -54.051 50.3425 16.4344 26.0758 -71.3645 58.9121 -95.3603 -40.3774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122040 CPU: 319.685, 0.00419959/step Wall: 319.685, 0.00419959/step, 0.000419959 hours remaining, 206.542969 MB of memory in use. ENERGY: 122040 555.2679 1656.8252 1849.7194 83.8564 -224404.4143 20257.0679 109.4346 0.0000 29943.0133 -169949.2296 259.2190 -199892.2429 -169868.7591 258.5706 -60.1736 -33.5814 546057.2845 11.2826 11.3838 PRESSURE: 122080 159.486 53.9367 -49.561 55.0074 -149.197 -168.019 -139.327 -173.317 50.7185 GPRESSURE: 122080 186.897 28.1651 2.04694 -23.9164 -83.7579 -213.852 -170.46 -243.255 53.6157 PRESSAVG: 122080 63.8801 16.8251 38.7327 57.567 26.1189 4.26733 -7.1759 -13.1688 -47.9363 GPRESSAVG: 122080 54.7943 11.4689 32.6901 70.0131 24.8768 -2.56248 -1.03098 -14.2673 -37.2997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122080 CPU: 319.787, 0.00256115/step Wall: 319.787, 0.00256115/step, 0.000227658 hours remaining, 206.542969 MB of memory in use. ENERGY: 122080 536.8085 1672.6953 1858.6862 96.7440 -224654.0305 20552.7824 106.4813 0.0000 29896.3985 -169933.4342 258.8154 -199829.8327 -169843.4954 257.8618 20.3360 52.2516 545709.3934 14.0209 14.1238 PRESSURE: 122120 -14.467 -83.3858 -5.01365 -134.074 -249.978 -43.1652 -127.055 -22.8327 -469.975 GPRESSURE: 122120 49.0446 0.559282 -9.64941 -167.092 -274.629 -99.6067 -26.1012 49.1373 -427.563 PRESSAVG: 122120 154.602 10.1813 100.675 -1.75088 30.7382 -57.0695 5.44593 -49.9303 -95.3898 GPRESSAVG: 122120 157.589 13.8739 89.329 -15.3597 29.8704 -52.774 4.84633 -46.7008 -97.3 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122120 CPU: 319.89, 0.00256851/step Wall: 319.89, 0.00256851/step, 0.000199773 hours remaining, 206.542969 MB of memory in use. ENERGY: 122120 588.9569 1656.6533 1841.5038 100.0899 -224030.0271 20057.5111 105.4377 0.0000 29768.7726 -169911.1018 257.7106 -199679.8744 -169827.0682 259.0774 -244.8065 -217.7158 546557.2380 29.9834 30.0533 PRESSURE: 122160 15.8334 126.758 -37.0418 47.1542 -259.177 -36.5678 -213.172 -9.3257 -105.351 GPRESSURE: 122160 40.8416 165.618 -59.962 -32.0047 -216.043 -71.5087 -150.97 -27.6899 -61.0822 PRESSAVG: 122160 137.071 71.758 30.1855 -0.217577 -36.3577 27.0766 -120.663 48.2967 -175.414 GPRESSAVG: 122160 137.173 69.2249 36.7446 4.36883 -38.6553 34.3949 -117.169 47.3252 -170.703 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122160 CPU: 319.992, 0.00255238/step Wall: 319.992, 0.00255238/step, 0.000170159 hours remaining, 206.542969 MB of memory in use. ENERGY: 122160 560.4734 1638.9201 1843.2950 93.2608 -224277.9623 20193.6444 101.7222 0.0000 29903.8385 -169942.8080 258.8798 -199846.6465 -169853.9046 258.3175 -116.2315 -78.7613 545794.5952 -24.9000 -24.0620 PRESSURE: 122200 35.195 221.559 49.2626 116.873 -47.5249 30.0389 -129.104 63.8002 24.6179 GPRESSURE: 122200 61.6913 268.127 -19.8602 47.9224 11.1392 64.2614 -76.1953 105.445 35.4339 PRESSAVG: 122200 29.1417 110.497 5.41314 13.0438 -43.7359 26.1216 -178.091 56.4332 -22.3666 GPRESSAVG: 122200 32.874 116.964 1.51133 6.57238 -43.3 23.1574 -189.403 61.1702 -26.5825 TIMING: 122200 CPU: 320.094, 0.00254752/step Wall: 320.094, 0.00254752/step, 0.000141529 hours remaining, 206.542969 MB of memory in use. ENERGY: 122200 554.8726 1696.0372 1842.5520 89.3701 -224787.6743 20526.2628 102.8486 0.0000 29895.8596 -170079.8713 258.8108 -199975.7309 -170004.0670 259.5277 4.0960 36.0881 545316.8308 -12.3202 -12.3362 PRESSURE: 122240 -194.4 -70.7005 -55.5747 -90.1762 -259.884 -50.9389 -192.875 24.9205 -171.25 GPRESSURE: 122240 -187.7 -70.4319 -23.8128 -77.9942 -217.392 -80.6153 -179.993 65.3641 -121.531 PRESSAVG: 122240 59.5491 85.4252 61.707 10.8556 -14.2519 33.6067 -93.0536 91.1293 7.96916 GPRESSAVG: 122240 54.4489 82.5131 61.5829 20.0157 -6.47963 24.6646 -84.8694 87.9377 4.19969 TIMING: 122240 CPU: 320.196, 0.00254795/step Wall: 320.196, 0.00254795/step, 0.000113242 hours remaining, 206.542969 MB of memory in use. ENERGY: 122240 549.5353 1644.9317 1832.8110 91.7684 -224233.0406 20141.7704 108.6077 0.0000 29861.1808 -170002.4354 258.5105 -199863.6162 -169915.1219 258.7514 -208.5111 -175.5412 546273.5072 17.7555 17.3897 PRESSURE: 122280 47.2295 -93.8179 -93.663 28.842 -3.67882 -68.8045 -150.935 2.3743 251.454 GPRESSURE: 122280 80.6123 -7.38316 -110.539 -58.481 24.6599 -64.9608 -122.344 39.9854 287.913 PRESSAVG: 122280 60.2969 -40.2977 -125.744 17.6613 70.2962 -106.494 -216.213 -36.409 -13.6971 GPRESSAVG: 122280 65.751 -48.4343 -124.806 13.4624 65.1539 -99.3724 -215.185 -30.2216 -14.782 TIMING: 122280 CPU: 320.298, 0.00254999/step Wall: 320.298, 0.00254999/step, 8.49997e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 122280 563.6844 1656.6641 1864.2135 82.7385 -224802.6326 20660.5881 101.4332 0.0000 29876.2014 -169997.1094 258.6406 -199873.3108 -169916.8890 258.5527 98.3350 131.0619 545455.3373 38.9653 38.7076 PRESSURE: 122320 -65.6116 183.548 -35.7807 309.091 61.4613 -144.804 -111.166 -130.49 -273.038 GPRESSURE: 122320 -48.6694 232.617 -86.8419 238.462 62.9983 -185.601 -103.549 -108.347 -187.616 PRESSAVG: 122320 30.8981 -4.06566 -44.185 137.76 47.425 -90.5285 -103.167 -46.4694 -33.7664 GPRESSAVG: 122320 27.6536 4.85617 -40.4525 143.774 43.3117 -85.7105 -106.362 -51.9947 -28.0645 TIMING: 122320 CPU: 320.401, 0.00256616/step Wall: 320.401, 0.00256616/step, 5.70258e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 122320 579.7809 1672.0670 1848.1005 83.5461 -224613.6227 20503.0286 102.4736 0.0000 29919.8200 -169904.8059 259.0182 -199824.6260 -169827.0988 258.6392 -92.3959 -57.7624 545613.0273 14.8522 14.3003 PRESSURE: 122360 -47.0632 54.946 -128.553 131.961 253.231 -51.8819 -135.754 -102.486 124.946 GPRESSURE: 122360 -19.2433 129.277 -121.398 67.6074 260.968 -70.018 -91.1883 -19.4355 175.723 PRESSAVG: 122360 -125.456 58.518 36.2654 150.685 13.2383 -60.8414 -13.6099 -84.1166 5.8276 GPRESSAVG: 122360 -124.575 53.7609 37.5239 145.459 14.0764 -67.6659 -9.24455 -87.4275 3.2261 TIMING: 122360 CPU: 320.503, 0.00255426/step Wall: 320.503, 0.00255426/step, 2.83806e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 122360 568.6003 1690.3354 1834.6742 88.8063 -224477.7305 20587.8198 104.9610 0.0000 29772.8546 -169829.6789 257.7459 -199602.5335 -169749.2862 258.2664 110.3711 139.1491 544992.0638 -35.4635 -35.7575 PRESSURE: 122400 -19.2549 13.744 -79.0296 54.5684 230.946 -6.02995 -48.279 -49.9608 -75.899 GPRESSURE: 122400 25.9612 -4.16474 -52.4947 97.086 237.592 -52.7444 -118.375 -41.0748 -31.4828 PRESSAVG: 122400 -33.4987 79.5395 -29.6132 131.981 106.29 16.2479 -3.87728 -41.13 -11.4188 GPRESSAVG: 122400 -33.5775 85.5283 -37.4395 127.527 106.129 19.7254 -2.0891 -41.6573 -12.0096 TIMING: 122400 CPU: 320.606, 0.00256631/step Wall: 320.606, 0.00256631/step, 0 hours remaining, 206.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122400 571.6109 1670.7019 1825.8196 96.7580 -224442.5559 20534.9869 104.6500 0.0000 29884.0591 -169753.9696 258.7086 -199638.0287 -169679.3506 259.2181 45.2640 77.3568 544728.1381 20.4575 20.1806 TCL: Setting parameter langevintemp to 263 TCL: Setting parameter langevinpistontemp to 263 TCL: Running for 600 steps PRESSURE: 122400 -20.995 12.728 -82.434 53.5526 228.369 -7.55088 -51.6832 -51.4824 -74.5772 GPRESSURE: 122400 25.6986 -3.66043 -52.7881 97.5905 236.645 -52.3772 -118.669 -40.7082 -31.7611 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 571.6109 1670.7019 1825.8196 96.7580 -224442.5568 20534.9869 104.6500 0.0000 29883.1622 -169754.8673 258.7008 -199638.0295 -169675.5395 258.7008 44.2657 76.8609 544728.1381 44.2657 76.8609 PRESSURE: 122440 -62.3865 92.7864 161.555 48.7381 -4.15284 -124.736 163.262 -90.0381 -12.271 GPRESSURE: 122440 -30.9562 133.87 148.224 -10.9331 80.5263 -87.7769 103.267 -78.4673 -27.4836 PRESSAVG: 122440 5.53833 -20.772 7.47073 -16.6002 106.913 -99.1932 25.4011 -103.247 -149.102 GPRESSAVG: 122440 2.24042 -20.5897 4.76546 -11.6157 105.261 -110.785 24.7011 -93.1379 -144.608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122440 CPU: 320.714, 0.00257375/step Wall: 320.714, 0.00257375/step, 0.00040036 hours remaining, 206.542969 MB of memory in use. ENERGY: 122440 573.7009 1670.1741 1849.4265 94.3709 -224581.9494 20459.6535 103.0983 0.0000 29972.5989 -169858.9264 259.4751 -199831.5253 -169775.5263 259.2229 -26.2701 7.3621 545176.4330 -12.2171 -12.3687 PRESSURE: 122480 36.3578 -90.7932 166.523 -183.759 44.8868 -115.44 84.1541 -20.6887 -215.315 GPRESSURE: 122480 -16.7983 -110.397 183.068 -203.004 141.979 -85.7974 20.5856 -74.9646 -141.772 PRESSAVG: 122480 -27.6393 23.4943 99.0687 -50.2501 63.0441 -169.772 51.1981 -94.7948 53.8152 GPRESSAVG: 122480 -26.0213 8.7067 106.969 -46.7626 63.5598 -165.833 45.2201 -101.028 52.4211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122480 CPU: 320.816, 0.00255369/step Wall: 320.816, 0.00255369/step, 0.000368866 hours remaining, 206.542969 MB of memory in use. ENERGY: 122480 556.4040 1677.0826 1849.8974 98.0937 -224408.8268 20371.2973 105.5373 0.0000 29984.7401 -169765.7745 259.5802 -199750.5145 -169680.7910 260.0166 -44.6902 -5.5306 545125.8774 29.7400 29.9865 PRESSURE: 122520 87.5411 130.89 -5.30588 -0.129944 32.9344 -31.0532 -100.164 -3.36004 -23.3527 GPRESSURE: 122520 124.63 163.133 -59.1427 -50.2719 84.4303 -63.1799 5.95375 6.35051 1.58411 PRESSAVG: 122520 52.6886 82.2947 45.9747 -32.6507 86.1845 -104.63 -36.9919 -45.5542 -76.4038 GPRESSAVG: 122520 49.5253 90.2057 44.9685 -40.724 88.2649 -95.287 -32.5097 -46.5064 -76.4297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122520 CPU: 320.919, 0.00256729/step Wall: 320.919, 0.00256729/step, 0.000342305 hours remaining, 206.542969 MB of memory in use. ENERGY: 122520 559.1044 1659.8531 1858.7638 96.7382 -224145.7096 20269.9796 111.2104 0.0000 29858.2885 -169731.7715 258.4855 -199590.0600 -169655.5569 259.2278 32.3743 70.2147 545334.5838 20.8231 20.4535 PRESSURE: 122560 18.342 -120.921 156.592 -236.506 105.95 135.587 22.6628 143.841 -90.0746 GPRESSURE: 122560 75.9943 -62.7635 153.709 -270.69 148.518 52.0742 -20.6198 216.625 -88.4251 PRESSAVG: 122560 29.7382 -27.9999 46.3239 -154.199 56.4828 -34.8293 -73.7135 -27.6517 -101.243 GPRESSAVG: 122560 31.7244 -29.9633 47.3244 -155.913 60.3605 -31.181 -76.0641 -29.8955 -108.814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122560 CPU: 321.021, 0.00254834/step Wall: 321.021, 0.00254834/step, 0.000311464 hours remaining, 206.542969 MB of memory in use. ENERGY: 122560 550.7047 1654.0178 1859.7114 88.5606 -224370.2461 20341.6315 104.0126 0.0000 30087.8589 -169683.7486 260.4729 -199771.6074 -169597.9209 259.5301 11.4059 45.3624 545690.9764 -5.0074 -5.5765 PRESSURE: 122600 323.718 61.7908 -74.4674 -16.3081 141.47 -147.804 -195.792 -109.051 -2.598 GPRESSURE: 122600 382.499 36.3214 -41.97 -60.0588 153.264 -160.245 -163.148 -79.7795 22.7431 PRESSAVG: 122600 120.02 54.7384 50.1423 -41.4421 -17.9782 -115.767 -75.3452 -87.8576 -139.531 GPRESSAVG: 122600 119.492 58.8607 51.2024 -32.4824 -20.6374 -121.621 -81.2115 -79.7953 -136.172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122600 CPU: 321.123, 0.0025593/step Wall: 321.123, 0.0025593/step, 0.000284366 hours remaining, 206.542969 MB of memory in use. ENERGY: 122600 567.9846 1641.9052 1849.4601 101.3810 -224515.1091 20507.1077 106.9840 0.0000 30166.0613 -169574.2253 261.1499 -199740.2866 -169489.2257 260.1987 154.1966 186.1686 545627.0450 -12.4961 -12.4389 PRESSURE: 122640 -52.8908 -59.1389 110.78 -42.482 214.027 74.4467 59.989 59.9264 -158.018 GPRESSURE: 122640 -48.821 -47.4455 167.115 -28.1373 242.886 -0.662112 32.2079 105.194 -105.71 PRESSAVG: 122640 160.457 -2.30658 -98.852 -36.5034 28.6753 -10.0307 -194.791 7.12441 -21.0541 GPRESSAVG: 122640 161.525 2.08013 -100.112 -44.8534 33.0035 -13.2599 -191.275 -6.81112 -25.7088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122640 CPU: 321.226, 0.00256055/step Wall: 321.226, 0.00256055/step, 0.000256055 hours remaining, 206.542969 MB of memory in use. ENERGY: 122640 554.7588 1642.0172 1835.3664 94.8119 -224119.2063 20196.0531 112.9077 0.0000 30158.8743 -169524.4170 261.0877 -199683.2912 -169440.1242 260.9059 1.0392 29.4516 546133.4868 56.0259 56.2732 PRESSURE: 122680 -230.947 170.296 27.6853 229.539 -285.983 7.01372 3.95285 7.68414 -234.217 GPRESSURE: 122680 -170.085 76.9066 39.533 210.505 -281.597 -38.8055 27.7394 95.0042 -199.256 PRESSAVG: 122680 81.0192 -16.6853 23.7327 26.2094 9.91634 4.53502 -5.45498 -17.4369 -121.981 GPRESSAVG: 122680 83.2431 -20.0878 24.0987 29.7034 8.5601 3.39391 -0.863162 -7.29334 -122.416 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122680 CPU: 321.329, 0.00258001/step Wall: 321.329, 0.00258001/step, 0.000229335 hours remaining, 206.542969 MB of memory in use. ENERGY: 122680 536.3785 1682.9404 1844.1762 101.0732 -223877.7525 19973.6136 115.5248 0.0000 30032.6130 -169591.4325 259.9946 -199624.0456 -169501.5281 260.2911 -250.3822 -216.9793 546690.2673 -10.3484 -10.2043 PRESSURE: 122720 234.944 72.1818 -173.074 96.2517 66.7961 218.732 -168.583 201.26 136.431 GPRESSURE: 122720 240.803 74.8194 -65.2408 22.2669 120.607 269.565 -197.362 83.817 176.122 PRESSAVG: 122720 20.3774 40.8979 7.19603 90.5587 -15.8556 110.074 -3.4165 113.057 41.2718 GPRESSAVG: 122720 25.3254 32.5264 7.50774 97.5331 -19.5363 112.071 -3.78179 111.8 39.3711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122720 CPU: 321.431, 0.0025621/step Wall: 321.431, 0.0025621/step, 0.000199274 hours remaining, 206.542969 MB of memory in use. ENERGY: 122720 568.7579 1661.9176 1845.2799 103.0242 -224577.4586 20695.3542 102.6419 0.0000 30073.8035 -169526.6793 260.3512 -199600.4828 -169442.0808 260.9055 146.0569 179.1775 545012.7567 15.2646 15.0534 PRESSURE: 122760 -186.331 26.6675 -45.2133 11.6145 227.326 -21.5997 -38.9699 -95.0175 -55.8493 GPRESSURE: 122760 -150.058 -51.3213 -95.6828 82.2106 238.651 -74.2887 -36.6826 -50.1189 0.906223 PRESSAVG: 122760 41.6132 -34.1786 -135.347 -21.2425 98.9193 20.6684 -129.079 -21.0056 2.73869 GPRESSAVG: 122760 30.6178 -34.0316 -142.399 -29.987 98.5058 18.0319 -133.025 -17.5216 13.8069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122760 CPU: 321.534, 0.00255614/step Wall: 321.534, 0.00255614/step, 0.00017041 hours remaining, 206.542969 MB of memory in use. ENERGY: 122760 567.7653 1632.8264 1860.3210 89.9494 -224452.0942 20532.8748 94.8717 0.0000 30142.8214 -169530.6642 260.9487 -199673.4857 -169439.5141 260.2509 -4.9514 29.8332 545836.7217 47.7570 47.6435 PRESSURE: 122800 12.7759 113.506 -113.143 108.585 160.344 -65.865 -99.6035 -160.635 -168.072 GPRESSURE: 122800 -7.55925 134.151 -91.7932 45.4056 192.117 -53.9213 -98.9056 -147.131 -79.404 PRESSAVG: 122800 -92.0478 15.5534 -37.5514 -1.87547 205.188 -31.994 -33.5537 -122.858 -139.136 GPRESSAVG: 122800 -87.3846 16.5522 -36.3201 2.8484 204.36 -27.2715 -32.3961 -125.113 -141.902 TIMING: 122800 CPU: 321.636, 0.00254962/step Wall: 321.636, 0.00254962/step, 0.000141646 hours remaining, 206.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122800 551.5902 1667.4116 1876.2826 90.7852 -224148.2100 20348.0244 109.5494 0.0000 30018.0008 -169486.5659 259.8681 -199504.5667 -169407.1914 260.4751 1.6826 35.0514 546081.4865 -8.6651 -8.3086 PRESSURE: 122840 -54.0262 -244.122 -142.331 -284.451 58.7415 37.8033 -169.264 -10.6035 257.656 GPRESSURE: 122840 -15.5172 -249.843 -97.6931 -261.064 165.029 27.9044 -197.025 -39.0459 213.735 PRESSAVG: 122840 -36.3866 -79.0242 -84.5329 -99.3968 99.8899 -54.2852 -88.1334 -133.703 -38.2258 GPRESSAVG: 122840 -36.2034 -79.5664 -86.9052 -99.7665 102.201 -58.138 -82.0648 -134.918 -40.5463 TIMING: 122840 CPU: 321.738, 0.00255601/step Wall: 321.738, 0.00255601/step, 0.0001136 hours remaining, 206.542969 MB of memory in use. ENERGY: 122840 571.4164 1679.2574 1849.7027 96.0760 -224322.9272 20525.7103 113.7966 0.0000 29984.7705 -169502.1973 259.5805 -199486.9679 -169418.6191 259.6960 87.4572 121.0822 544979.8669 8.4258 8.4838 PRESSURE: 122880 202.112 -9.52277 -131.229 5.77221 90.8284 -32.0862 -149.201 -5.58528 196.462 GPRESSURE: 122880 268.342 -32.0355 -92.4516 15.5244 97.5852 5.36192 -50.3512 -39.006 221.616 PRESSAVG: 122880 -123.458 -64.8504 -134.185 -93.0167 56.4721 -161.338 -156.016 -164.827 47.7543 GPRESSAVG: 122880 -125.277 -55.4814 -131.417 -95.1866 54.7912 -156.45 -154.858 -173.521 51.3664 TIMING: 122880 CPU: 321.84, 0.00255998/step Wall: 321.84, 0.00255998/step, 8.53327e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 122880 552.4093 1703.7248 1848.7789 94.1481 -224425.2775 20615.7555 103.5135 0.0000 30057.9856 -169448.9617 260.2143 -199506.9473 -169361.4047 259.3457 163.1342 195.8478 545255.9253 -6.4106 -6.3731 PRESSURE: 122920 -21.64 -31.4622 -29.3076 47.992 203.531 -131.48 -33.1312 -104.21 281.116 GPRESSURE: 122920 29.6098 -126.813 -49.3685 67.4163 259.241 -243.883 5.4415 -134.264 292.051 PRESSAVG: 122920 -141.047 -31.3267 -110.079 28.6667 -6.36167 -125.529 -116.314 -100.555 140.145 GPRESSAVG: 122920 -136.357 -32.0648 -112.488 31.2571 -2.90554 -127.683 -117.453 -96.3793 132.194 TIMING: 122920 CPU: 321.943, 0.00256148/step Wall: 321.943, 0.00256148/step, 5.69218e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 122920 555.6800 1712.5013 1838.3282 89.8670 -224200.2012 20469.2522 109.1937 0.0000 30013.4024 -169411.9765 259.8283 -199425.3789 -169332.0884 260.3999 154.3356 193.6341 545182.2663 -2.4213 -2.3561 PRESSURE: 122960 -99.3504 25.3799 -274.382 62.782 -9.58388 -129.448 -209.583 -165.868 122.065 GPRESSURE: 122960 -43.8494 9.84169 -247.73 114.334 27.0348 -92.906 -204.026 -163.169 131.361 PRESSAVG: 122960 -69.5547 -4.53904 -95.8035 56.8943 66.705 -91.2579 -70.1565 -98.1561 -60.7601 GPRESSAVG: 122960 -72.8047 -5.39622 -92.3707 54.7375 66.641 -96.2248 -74.302 -92.4273 -57.5096 TIMING: 122960 CPU: 322.045, 0.00255574/step Wall: 322.045, 0.00255574/step, 2.83971e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 122960 583.6695 1668.3420 1858.1593 97.5057 -223903.6203 20206.2431 107.9317 0.0000 29981.0885 -169400.6806 259.5486 -199381.7691 -169316.6811 258.6804 4.3769 38.1820 545224.5929 -21.2033 -21.2244 PRESSURE: 123000 39.8341 81.3263 146.561 64.1059 80.5092 -276.809 219.632 -289.281 -65.8566 GPRESSURE: 123000 73.8628 17.7777 83.0145 122.852 115.28 -286.566 216.403 -258.75 -37.5671 PRESSAVG: 123000 -136.709 51.6529 -137.289 55.4992 97.842 -171.119 -60.2318 -195.669 -37.9138 GPRESSAVG: 123000 -134.251 48.5309 -127.92 57.7866 96.7951 -166.344 -67.9056 -201.822 -40.2132 TIMING: 123000 CPU: 322.149, 0.00259815/step Wall: 322.149, 0.00259815/step, 0 hours remaining, 206.542969 MB of memory in use. ENERGY: 123000 575.6643 1654.0583 1857.6564 93.6822 -224107.9783 20403.9074 104.7934 0.0000 30046.4599 -169371.7564 260.1145 -199418.2163 -169283.4436 259.8127 18.1622 50.5251 545695.7461 -25.5935 -25.8897 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 37.8949 84.235 145.999 67.0146 86.1698 -272.49 219.071 -284.963 -63.9805 GPRESSURE: 123000 73.6397 17.8949 82.937 122.969 115.662 -286.053 216.325 -258.236 -36.7489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 123000 575.6643 1654.0583 1857.6564 93.6822 -224107.9785 20403.9074 104.7934 0.0000 30045.5719 -169372.6446 260.1068 -199418.2165 -169289.6786 260.1068 20.0280 50.8511 545695.7461 20.0280 50.8511 PRESSURE: 123040 -258.636 -21.1334 8.59611 -38.7269 -154.607 25.1402 95.7395 36.0734 -59.4349 GPRESSURE: 123040 -246.948 -15.7915 61.1483 -27.0897 -95.2261 19.9747 15.8729 17.5672 -29.7628 PRESSAVG: 123040 -74.2297 27.4141 109.026 13.359 -5.29386 -57.2795 193.737 -60.9469 58.4941 GPRESSAVG: 123040 -75.5309 36.9694 97.5551 3.00621 -11.7128 -58.4392 202.636 -63.1485 66.9859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123040 CPU: 322.292, 0.00255639/step Wall: 322.292, 0.00255639/step, 0.000397661 hours remaining, 206.542969 MB of memory in use. ENERGY: 123040 577.4541 1698.3001 1858.5076 95.0344 -223950.4997 20168.8329 110.9570 0.0000 30014.4547 -169426.9590 259.8374 -199441.4136 -169346.3505 259.9889 -157.5593 -123.9790 546968.9853 -7.0098 -6.7526 PRESSURE: 123080 -96.5482 -89.1375 -22.0813 -75.3896 -87.0164 -74.3476 -30.4201 -88.7975 -310.893 GPRESSURE: 123080 -112.448 -87.2704 -61.4625 21.8432 -56.3854 -61.0349 -19.8188 -10.5573 -248.637 PRESSAVG: 123080 106.598 -53.7267 43.0059 -60.7889 5.91488 -116.322 90.3338 -109.982 -86.3038 GPRESSAVG: 123080 108.262 -62.7419 36.601 -47.3511 5.31544 -108.259 91.6205 -112.16 -87.5868 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123080 CPU: 322.394, 0.00254877/step Wall: 322.394, 0.00254877/step, 0.000368155 hours remaining, 206.542969 MB of memory in use. ENERGY: 123080 583.8918 1700.0866 1846.6818 97.1983 -224004.0496 20142.2374 114.7450 0.0000 30134.6367 -169384.5720 260.8779 -199519.2086 -169298.1945 260.5644 -164.8193 -139.1568 547262.5307 8.7363 8.6636 PRESSURE: 123120 30.1668 -23.9089 16.5358 -18.371 -165.207 3.58391 -112.42 -75.1505 -56.3014 GPRESSURE: 123120 96.165 -64.6338 51.0434 40.2616 -125.67 22.5086 -186.219 -74.8948 -72.3021 PRESSAVG: 123120 14.6878 -24.5173 -78.8059 -2.49716 31.9376 36.7605 -139.326 -18.7883 -34.8079 GPRESSAVG: 123120 14.7968 -16.9159 -73.1559 -14.6004 37.309 32.4073 -137.919 -9.29351 -40.1904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123120 CPU: 322.496, 0.00255559/step Wall: 322.496, 0.00255559/step, 0.000340745 hours remaining, 206.542969 MB of memory in use. ENERGY: 123120 552.1025 1686.6525 1850.1281 95.3883 -223917.2643 20186.5916 111.4285 0.0000 30034.2684 -169400.7042 260.0090 -199434.9726 -169315.0589 260.7585 -63.7806 -33.9358 547529.2022 3.9392 3.9718 PRESSURE: 123160 163.885 -110.996 -115.338 -160.066 41.7845 -73.9444 -303.595 -107.253 159.457 GPRESSURE: 123160 199.152 -128.642 -87.1332 -109.581 66.0786 -159.37 -324.768 -61.824 191.209 PRESSAVG: 123160 41.9592 -3.15686 16.2268 -25.5105 -49.1348 -80.6704 -153.26 -137.9 33.4863 GPRESSAVG: 123160 38.7602 -9.93153 15.665 -13.9081 -51.9637 -84.0508 -160.757 -141.853 38.9134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123160 CPU: 322.599, 0.00256382/step Wall: 322.599, 0.00256382/step, 0.000313356 hours remaining, 206.542969 MB of memory in use. ENERGY: 123160 545.2605 1645.4952 1841.9485 98.6481 -224480.1618 20516.8954 118.2007 0.0000 30225.9220 -169487.7914 261.6681 -199713.7134 -169396.5620 260.5938 121.7087 152.1465 546858.6670 8.7702 8.5700 PRESSURE: 123200 222.485 -36.9451 -66.9404 -105.297 176.079 -90.7232 -179.9 -66.3831 88.6668 GPRESSURE: 123200 248.666 -47.3067 -74.6438 -140.948 218.447 -67.602 -236.924 -10.1544 105.314 PRESSAVG: 123200 96.9004 -89.0173 -97.0618 -155.681 71.9514 -93.0327 -262.515 -94.839 -52.1022 GPRESSAVG: 123200 92.5581 -77.7809 -97.0372 -156.356 78.927 -89.0279 -253.83 -88.3607 -55.6983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123200 CPU: 322.701, 0.0025496/step Wall: 322.701, 0.0025496/step, 0.000283289 hours remaining, 206.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123200 566.1923 1681.3682 1845.7483 92.9835 -224594.5321 20799.3122 115.0004 0.0000 30023.4773 -169470.4500 259.9155 -199493.9273 -169384.0153 259.7106 162.4103 190.8091 546835.3577 38.9165 38.5956 PRESSURE: 123240 -12.8948 -49.3763 -64.2681 -106.024 -377.398 -90.2107 -15.3643 -30.7131 81.0946 GPRESSURE: 123240 -8.04888 -40.7555 -106.778 -112.856 -355.811 -224.325 -5.81365 22.6123 148.196 PRESSAVG: 123240 -55.325 -25.2223 -101.91 -96.0466 -6.8057 -109.032 -126.35 -63.928 96.3853 GPRESSAVG: 123240 -51.3594 -33.1479 -106.856 -103.389 -6.8516 -118.017 -125.163 -59.7395 93.2952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123240 CPU: 322.803, 0.00255212/step Wall: 322.803, 0.00255212/step, 0.000255212 hours remaining, 206.542969 MB of memory in use. ENERGY: 123240 589.3327 1669.5068 1886.4098 92.1948 -224335.1192 20404.6459 106.3357 0.0000 30148.4802 -169438.2133 260.9977 -199586.6935 -169361.2473 259.6891 -103.0660 -71.8880 547273.1075 11.4182 11.6948 PRESSURE: 123280 18.226 -72.0412 -210.513 -20.9216 205.352 -80.7019 -109.894 -61.6727 -184.012 GPRESSURE: 123280 56.0133 -105.865 -171.303 -35.3779 250.231 -163.745 -88.9233 -17.2663 -172.027 PRESSAVG: 123280 -64.806 -10.4783 -152.742 -14.5229 25.7318 -70.1566 -78.077 -27.3236 -2.68546 GPRESSAVG: 123280 -62.7813 -3.441 -148.96 -15.8637 19.1454 -58.4214 -88.0348 -40.6215 1.34431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123280 CPU: 322.905, 0.00254162/step Wall: 322.905, 0.00254162/step, 0.000225922 hours remaining, 206.542969 MB of memory in use. ENERGY: 123280 582.9169 1633.2028 1874.6781 84.3767 -224145.7809 20404.6909 105.2691 0.0000 30010.0213 -169450.6251 259.7991 -199460.6464 -169369.1563 261.6436 13.1888 44.7393 546779.8484 -13.9199 -14.0972 PRESSURE: 123320 -231.501 21.0855 -174.088 185.664 269.224 -64.8464 -41.8272 -84.1532 147.226 GPRESSURE: 123320 -207.861 21.7955 -124.821 259.97 289.159 10.0753 -64.3513 -108.989 211.737 PRESSAVG: 123320 -97.4602 -31.4704 -152.644 84.2454 162.642 -41.9665 -15.4107 -33.3416 -90.2423 GPRESSAVG: 123320 -102.934 -38.693 -148.63 91.3225 166.986 -44.2325 -16.6279 -29.6803 -90.2169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123320 CPU: 323.007, 0.00255691/step Wall: 323.007, 0.00255691/step, 0.000198871 hours remaining, 206.542969 MB of memory in use. ENERGY: 123320 529.4100 1653.0063 1866.7336 89.4570 -223959.2674 20324.6963 107.2541 0.0000 30023.2581 -169365.4519 259.9137 -199388.7101 -169280.3420 259.6126 61.6495 97.6785 547481.2282 -8.3536 -8.7218 PRESSURE: 123360 -106.196 38.4776 -302.599 117.207 -78.6113 -120.185 -226.15 -159.674 89.0847 GPRESSURE: 123360 -96.7199 72.0261 -249.445 107.718 -36.4951 -113.179 -220.795 -98.4388 141.073 PRESSAVG: 123360 -27.9921 59.8339 -138.267 186.671 34.627 35.9654 -46.8858 -1.47537 -4.82455 GPRESSAVG: 123360 -26.8554 60.9689 -133.651 181.036 34.686 38.7641 -44.3192 -2.28839 -5.0118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123360 CPU: 323.109, 0.00255569/step Wall: 323.109, 0.00255569/step, 0.00017038 hours remaining, 206.542969 MB of memory in use. ENERGY: 123360 550.6468 1678.0053 1839.1585 93.5515 -223837.7691 20218.1064 101.0389 0.0000 29975.8988 -169381.3628 259.5037 -199357.2616 -169293.7364 260.2695 -31.9077 2.6192 547148.9209 0.6034 0.9396 PRESSURE: 123400 -114.318 -65.2707 72.3638 -85.0081 129.317 25.8312 130.009 -17.8676 -142.887 GPRESSURE: 123400 -99.3037 -73.1942 96.5368 -72.7995 180.739 -7.68748 111.695 -40.4383 -103.208 PRESSAVG: 123400 -67.4691 5.31805 -38.9259 48.629 79.3283 7.98978 32.6547 -27.3352 51.436 GPRESSAVG: 123400 -62.0216 -2.95997 -41.5565 59.0525 78.1056 1.19233 38.096 -26.5169 47.3392 TIMING: 123400 CPU: 323.211, 0.00254817/step Wall: 323.211, 0.00254817/step, 0.000141565 hours remaining, 206.542969 MB of memory in use. ENERGY: 123400 542.5935 1678.1941 1866.5283 91.5776 -223842.2659 20289.7644 106.9826 0.0000 29966.8562 -169299.7693 259.4254 -199266.6254 -169213.3100 259.9138 -42.6293 -7.2576 547864.6884 21.0984 21.1411 PRESSURE: 123440 2.37181 145.252 -66.2468 -11.699 72.2 54.0151 -64.9269 31.6602 -76.0371 GPRESSURE: 123440 -9.9104 184.479 -64.2911 -49.3779 120.313 84.9487 -132.472 -35.9419 -24.5488 PRESSAVG: 123440 -125.033 44.1072 -25.1805 -37.7555 184.691 16.0817 9.1138 -22.7612 -105.292 GPRESSAVG: 123440 -126.97 49.3437 -24.6433 -46.8497 184.007 28.5977 9.77944 -33.601 -101.859 TIMING: 123440 CPU: 323.313, 0.00254995/step Wall: 323.313, 0.00254995/step, 0.000113331 hours remaining, 206.542969 MB of memory in use. ENERGY: 123440 585.8957 1653.8068 1877.4736 98.6063 -224071.6484 20504.7476 106.8100 0.0000 30047.7543 -169196.5542 260.1257 -199244.3084 -169108.7729 260.2873 -0.4884 28.6178 546977.8505 -15.2113 -14.9408 PRESSURE: 123480 -252.141 9.14283 -80.2955 -178.121 -25.1188 -140.019 -164.367 -160.994 -74.3268 GPRESSURE: 123480 -228.053 25.3373 -62.115 -138.585 -6.49682 -144.928 -167.31 -118.933 -7.67846 PRESSAVG: 123480 -63.7734 42.8108 36.9325 -143.218 37.5584 -6.40189 -0.125081 -25.026 -86.4388 GPRESSAVG: 123480 -64.2145 41.0748 40.4313 -141.056 34.4594 -24.6327 -5.07158 -11.1276 -82.9261 TIMING: 123480 CPU: 323.416, 0.00256359/step Wall: 323.416, 0.00256359/step, 8.5453e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 123480 599.4952 1675.2026 1865.5228 97.5983 -223999.4149 20351.7355 107.3072 0.0000 30073.4950 -169229.0583 260.3486 -199302.5533 -169140.2203 261.2682 -117.1956 -80.7426 546913.0333 -37.5512 -37.5604 PRESSURE: 123520 -186.699 -37.0078 51.8319 -191.028 151.502 -132.406 -107.698 -91.3148 -111.259 GPRESSURE: 123520 -122.887 11.9816 127.093 -196.903 175.809 -98.6941 -45.9292 -89.7678 -84.9114 PRESSAVG: 123520 29.8793 82.7501 -20.636 -93.5815 20.1396 -116.244 -157.827 -107.36 -77.1736 GPRESSAVG: 123520 26.8887 83.3443 -21.4966 -86.974 16.909 -108.328 -155.503 -111.995 -69.8494 TIMING: 123520 CPU: 323.517, 0.00254811/step Wall: 323.517, 0.00254811/step, 5.66246e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 123520 564.5868 1694.0562 1850.6769 92.4605 -224051.1981 20363.4903 114.2680 0.0000 30095.3819 -169276.2774 260.5380 -199371.6593 -169191.9774 260.3563 -48.8188 -10.6631 546527.8833 -9.0516 -8.6839 PRESSURE: 123560 93.9115 -23.1578 53.7078 -94.8125 220.451 -123.973 -83.0578 -70.3073 93.6305 GPRESSURE: 123560 154.153 25.9674 96.0562 -66.4475 233.529 -108.609 -143.391 -122.279 115.243 PRESSAVG: 123560 4.76431 -56.4133 15.2142 -177.119 173.011 -109.883 -136.942 -61.4768 -11.0975 GPRESSAVG: 123560 9.72496 -48.5281 13.8915 -191.175 178.881 -108.422 -135.054 -61.7077 -21.8542 TIMING: 123560 CPU: 323.62, 0.00255479/step Wall: 323.62, 0.00255479/step, 2.83866e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 123560 578.4669 1687.2492 1856.7984 98.0506 -224177.4840 20641.6897 115.2538 0.0000 29922.5654 -169277.4100 259.0419 -199199.9754 -169190.9088 259.6331 135.9978 167.6418 545913.5564 55.5592 55.5840 PRESSURE: 123600 -111.982 48.4847 -70.0123 82.1028 14.1662 24.3322 -175.227 75.5521 -91.1589 GPRESSURE: 123600 -27.719 -4.64114 -138.004 75.7367 38.722 44.5039 -68.9366 29.9063 -103.75 PRESSAVG: 123600 -7.7462 -54.6888 -52.6349 -76.8136 -14.9976 -94.3283 -169.343 -36.1147 -11.6249 GPRESSAVG: 123600 -8.26188 -68.9643 -55.0308 -67.1098 -17.6402 -96.2013 -172.138 -30.007 -9.29515 TIMING: 123600 CPU: 323.721, 0.00253619/step Wall: 323.721, 0.00253619/step, 0 hours remaining, 206.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123600 540.0988 1678.2723 1866.1018 107.6447 -223994.7980 20224.5051 112.3295 0.0000 30206.9889 -169258.8569 261.5042 -199465.8458 -169168.9542 260.3739 -62.9917 -30.9158 546192.1826 -11.4562 -11.7324 TCL: Setting parameter langevintemp to 265 TCL: Setting parameter langevinpistontemp to 265 TCL: Running for 600 steps PRESSURE: 123600 -114.033 49.864 -68.2586 83.4818 10.7451 25.0816 -173.474 76.302 -92.1091 GPRESSURE: 123600 -26.8837 -4.73745 -138.057 75.6401 38.3091 44.4199 -68.9892 29.8229 -103.092 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 540.0988 1678.2723 1866.1018 107.6447 -223994.7984 20224.5051 112.3295 0.0000 30206.0731 -169259.7731 261.4963 -199465.8462 -169175.6539 261.4963 -65.1325 -30.5555 546192.1826 -65.1325 -30.5555 PRESSURE: 123640 253.572 86.9001 -55.2726 156.125 41.2763 -58.5539 -79.7897 -56.7532 22.0555 GPRESSURE: 123640 334.907 83.4406 -191.452 183.713 32.3721 -7.78739 -55.6819 -109.334 52.3506 PRESSAVG: 123640 -81.4652 35.0004 -82.6562 93.9531 95.3764 -36.0021 -159.06 -11.5343 1.10948 GPRESSAVG: 123640 -87.5588 49.8019 -80.3435 97.2045 98.1833 -37.0121 -161.3 -19.0461 2.235 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123640 CPU: 323.829, 0.00255449/step Wall: 323.829, 0.00255449/step, 0.000397365 hours remaining, 206.542969 MB of memory in use. ENERGY: 123640 569.4830 1688.6576 1858.5181 100.5308 -224227.3957 20496.9686 120.2552 0.0000 30237.3766 -169155.6057 261.7673 -199392.9824 -169074.3887 261.2247 105.6347 139.8766 545873.4832 5.0069 4.2865 PRESSURE: 123680 -64.064 -152.098 -116.095 -41.7127 -46.8852 -1.75507 -101.497 -17.5597 -201.705 GPRESSURE: 123680 -10.821 -161.164 -124.482 -168.755 -24.0842 -56.8569 -124.385 51.0444 -171.747 PRESSAVG: 123680 42.8621 -53.6958 -11.3062 37.2562 61.7484 -66.357 4.06237 -68.2132 10.0039 GPRESSAVG: 123680 42.7115 -66.9703 -22.2129 23.8682 61.3835 -66.9102 10.5537 -65.6288 10.3028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123680 CPU: 323.932, 0.00256305/step Wall: 323.932, 0.00256305/step, 0.000370219 hours remaining, 206.542969 MB of memory in use. ENERGY: 123680 568.2856 1648.1209 1863.8161 94.6793 -223962.9572 20235.1695 117.0380 0.0000 30363.6827 -169072.1652 262.8607 -199435.8478 -168983.4646 261.3352 -104.2180 -68.8840 546374.7158 38.2048 38.1326 PRESSURE: 123720 -152.215 -13.0114 18.3218 31.1172 -31.2644 -79.8961 -24.8606 -118.163 -16.6072 GPRESSURE: 123720 -131.385 26.0952 -49.6181 39.3155 39.0623 -121.643 -37.7051 -222.095 -4.08591 PRESSAVG: 123720 17.0948 -34.0783 41.991 41.2443 -104.077 -3.26465 25.8241 -27.9608 85.1426 GPRESSAVG: 123720 20.9094 -27.524 53.9345 47.7352 -109.012 9.14026 27.3826 -43.4081 85.8394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123720 CPU: 324.034, 0.00255773/step Wall: 324.034, 0.00255773/step, 0.000341031 hours remaining, 206.542969 MB of memory in use. ENERGY: 123720 553.4731 1690.4462 1862.1338 99.2586 -223726.6464 20207.3110 110.8431 0.0000 30198.9586 -169004.2220 261.4347 -199203.1805 -168916.9463 261.1965 -66.6954 -32.1363 546897.8786 -0.6131 -0.7544 PRESSURE: 123760 -108.957 68.7683 -26.2602 86.6514 241.995 -49.3995 -33.2399 -91.9369 -124.563 GPRESSURE: 123760 -32.5553 54.2799 -78.8875 161.667 259.1 -97.0294 -15.6295 -69.2295 -120.427 PRESSAVG: 123760 -16.515 -31.1943 -93.6058 -15.6393 -32.152 51.8248 -127.032 8.61061 -50.9448 GPRESSAVG: 123760 -22.4844 -42.6908 -97.0842 -1.51614 -25.3097 38.8923 -128.021 21.8923 -51.9435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123760 CPU: 324.136, 0.00255113/step Wall: 324.136, 0.00255113/step, 0.000311805 hours remaining, 206.542969 MB of memory in use. ENERGY: 123760 571.0252 1713.9134 1860.2249 94.6216 -224035.3638 20324.5937 112.0813 0.0000 30374.8856 -168984.0180 262.9577 -199358.9036 -168896.5858 261.3533 2.8251 35.3725 546783.4387 -33.2039 -33.2459 PRESSURE: 123800 64.8871 -39.5334 70.679 -79.3242 -144.515 186.533 72.8161 77.6439 -125.829 GPRESSURE: 123800 93.9018 -21.5916 31.6411 -28.3251 -125.72 220.593 104.931 62.4196 -86.145 PRESSAVG: 123800 -50.0775 -56.5505 -24.0781 -57.8081 104.278 84.2433 -17.2679 3.67826 40.5708 GPRESSAVG: 123800 -48.4314 -47.3886 -19.9922 -64.4118 104.51 86.2967 -20.6467 0.937187 38.1825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123800 CPU: 324.239, 0.00256902/step Wall: 324.239, 0.00256902/step, 0.000285447 hours remaining, 206.542969 MB of memory in use. ENERGY: 123800 623.3988 1674.5954 1875.2740 82.8733 -223999.6075 20405.1537 118.6544 0.0000 30264.9828 -168954.6750 262.0063 -199219.6579 -168867.5174 262.9803 -68.4855 -39.3209 547024.6659 31.5906 31.4202 PRESSURE: 123840 104.036 -92.107 -22.671 -141.524 -103.422 60.6154 -6.21035 -26.6562 109.966 GPRESSURE: 123840 103.29 -54.6342 -33.3192 -114.284 -107.338 43.0486 64.0358 46.0221 207.741 PRESSAVG: 123840 24.1212 36.6126 17.2683 -31.3254 -5.23957 94.6357 15.0081 -3.8992 -2.17689 GPRESSAVG: 123840 27.1349 38.2124 16.4057 -32.6676 -6.17951 101.327 16.1748 -3.74536 -4.89968 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123840 CPU: 324.341, 0.00256126/step Wall: 324.341, 0.00256126/step, 0.000256126 hours remaining, 206.542969 MB of memory in use. ENERGY: 123840 547.5005 1708.3557 1860.4323 88.3712 -223888.1578 20381.2622 112.3640 0.0000 30290.7941 -168899.0778 262.2297 -199189.8719 -168810.9042 261.7714 36.8600 67.8974 547037.8167 5.5682 5.3519 PRESSURE: 123880 -22.2888 130.897 -3.00019 123.954 14.1329 -87.4881 25.0556 -117.726 15.0061 GPRESSURE: 123880 71.3744 107.471 -18.9373 158.184 -3.76206 -52.8694 5.5934 -12.2068 41.9436 PRESSAVG: 123880 41.1546 54.925 -35.0667 27.1621 -92.6325 15.6944 -5.16806 -47.3677 -0.241327 GPRESSAVG: 123880 43.3046 54.321 -33.1426 16.0393 -97.3338 6.87777 -5.03478 -38.8957 3.2715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123880 CPU: 324.444, 0.00257787/step Wall: 324.444, 0.00257787/step, 0.000229144 hours remaining, 206.542969 MB of memory in use. ENERGY: 123880 586.1311 1706.0337 1851.6112 97.2339 -224017.7935 20334.7066 99.9554 0.0000 30434.1540 -168907.9675 263.4708 -199342.1216 -168817.0867 261.9924 2.2834 36.5186 546735.4150 -17.2397 -16.9192 PRESSURE: 123920 189.446 85.9407 39.8618 157.232 -42.0698 40.9602 50.1894 29.0909 244.352 GPRESSURE: 123920 205.291 81.7656 -67.4157 218.264 54.6431 0.518942 92.2369 9.38504 231.399 PRESSAVG: 123920 -26.849 -19.4561 11.0595 22.0087 45.5122 -50.7993 40.6597 -72.4236 -23.2276 GPRESSAVG: 123920 -31.9852 -24.0573 1.31217 31.1582 49.5703 -50.7134 43.6197 -76.4222 -22.1436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123920 CPU: 324.547, 0.00256417/step Wall: 324.547, 0.00256417/step, 0.000199436 hours remaining, 206.542969 MB of memory in use. ENERGY: 123920 542.5553 1690.7926 1855.0136 100.4789 -223976.7674 20374.6492 104.7904 0.0000 30447.4442 -168861.0433 263.5859 -199308.4875 -168778.7317 262.2483 130.5761 163.7777 546668.7027 -1.5215 -1.5195 PRESSURE: 123960 8.49749 -0.369517 -112.454 57.3351 -155.276 -88.2836 -142.969 -81.852 -214.831 GPRESSURE: 123960 96.2139 78.9739 -102.995 6.72452 -135.994 -200.509 -204.106 27.1322 -222.815 PRESSAVG: 123960 114.388 -20.5047 -18.9364 46.6024 -37.7125 -63.516 -46.1448 -66.7396 -102.612 GPRESSAVG: 123960 117.78 -14.8374 -21.9993 46.1796 -42.4644 -70.3952 -41.9703 -59.4383 -100.445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123960 CPU: 324.649, 0.00256028/step Wall: 324.649, 0.00256028/step, 0.000170686 hours remaining, 206.542969 MB of memory in use. ENERGY: 123960 559.3442 1712.5542 1855.5388 100.2993 -223586.1215 20042.9410 99.4070 0.0000 30340.9615 -168875.0756 262.6640 -199216.0370 -168790.3842 262.4682 -120.5363 -87.5318 547033.0457 -8.6456 -8.3764 PRESSURE: 124000 -94.8268 51.7297 -14.6934 66.5012 209.16 -89.2646 -28.6207 -32.0699 46.0446 GPRESSURE: 124000 -33.2492 31.1728 -34.1602 109.591 258.108 -141.926 49.2967 16.0301 37.5075 PRESSAVG: 124000 142.504 6.53359 -4.94567 39.8237 77.7212 -116.814 -13.8026 -87.6792 -62.0375 GPRESSAVG: 124000 142.679 -1.03917 1.01459 40.3699 80.9511 -112.148 -29.1959 -92.1447 -64.0394 TIMING: 124000 CPU: 324.754, 0.00261357/step Wall: 324.754, 0.00261357/step, 0.000145198 hours remaining, 206.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124000 558.4927 1741.5229 1864.5905 87.1281 -223893.8809 20339.1564 105.7819 0.0000 30366.3932 -168830.8152 262.8842 -199197.2084 -168746.0970 262.1895 53.4593 87.4554 546515.2351 52.7291 53.1969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124040 -341.105 7.23588 81.3463 64.8035 -34.5605 169.196 55.6319 230.083 -42.1034 GPRESSURE: 124040 -311.01 73.4066 96.5018 72.6231 32.7863 185.688 67.1574 136.636 -45.7894 PRESSAVG: 124040 -91.594 -38.3392 18.8327 -1.71551 59.3051 2.64432 0.240962 72.305 -4.25896 GPRESSAVG: 124040 -95.8903 -24.0376 24.6905 -11.7504 59.2229 14.0043 5.21839 65.9441 0.837875 TIMING: 124040 CPU: 324.898, 0.00361199/step Wall: 324.898, 0.00361199/step, 0.000160533 hours remaining, 206.542969 MB of memory in use. ENERGY: 124040 578.4068 1720.3630 1868.8207 91.9427 -223522.8847 20035.5954 114.3325 0.0000 30358.0252 -168755.3983 262.8118 -199113.4235 -168674.7314 263.0734 -139.2564 -108.0045 547084.5373 -12.1826 -11.9432 PRESSURE: 124080 -330.238 131.294 25.0821 149.64 6.60031 -5.39698 38.4052 29.8689 -131.189 GPRESSURE: 124080 -267.635 91.2439 75.6557 157.944 67.7476 0.919075 83.4937 111.603 -152.575 PRESSAVG: 124080 -64.2335 136.29 43.716 167.512 105.829 33.303 29.0474 81.0214 -74.5083 GPRESSAVG: 124080 -59.5412 130.593 32.2752 182.205 108.629 29.7174 37.8303 81.0721 -81.207 TIMING: 124080 CPU: 325, 0.00255215/step Wall: 325, 0.00255215/step, 8.50718e-05 hours remaining, 206.542969 MB of memory in use. ENERGY: 124080 599.9811 1673.6432 1851.6474 84.5399 -223854.0675 20282.4892 119.7247 0.0000 30479.9024 -168762.1397 263.8669 -199242.0420 -168681.7558 262.8293 -151.6089 -117.4874 547041.2637 -10.9708 -10.7064 LDB: ============= START OF LOAD BALANCING ============== 328.595 LDB: ============== END OF LOAD BALANCING =============== 328.595 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.597 PRESSURE: 124120 376.923 -29.8713 87.0086 -50.6553 106.385 -141.823 167.762 -148.724 206.457 GPRESSURE: 124120 357.758 -79.1575 128.899 36.8662 206.253 -191.766 69.5713 -108.913 222.901 PRESSAVG: 124120 -52.1085 -9.6184 -44.8457 -10.2849 22.0767 20.6816 3.16739 37.7061 9.86539 GPRESSAVG: 124120 -52.892 -15.7589 -39.2649 -21.5272 20.7746 12.0856 -6.13351 51.1151 12.2478 TIMING: 124120 CPU: 325.105, 0.00262328/step Wall: 325.105, 0.00262328/step, 5.8295e-05 hours remaining, 204.671875 MB of memory in use. ENERGY: 124120 532.2142 1723.5084 1844.4109 101.2466 -224178.6785 20580.4805 112.3785 0.0000 30625.2192 -168659.2203 265.1249 -199284.4394 -168573.0960 263.5403 229.9217 262.3043 545474.7374 -6.7221 -6.6232 PRESSURE: 124160 104.979 162.654 -67.5468 165.863 -101.593 -1.90503 -13.5457 -58.5982 81.5452 GPRESSURE: 124160 189.012 198.847 -115.616 208.892 -108.432 96.0123 10.3697 -39.7955 96.502 PRESSAVG: 124160 -0.615781 -30.8706 -51.5452 -43.0372 -76.5828 47.9212 21.8576 17.7311 72.5958 GPRESSAVG: 124160 3.82189 -21.5263 -47.5007 -51.1247 -77.2752 50.9419 24.675 8.16407 69.297 TIMING: 124160 CPU: 325.207, 0.00254821/step Wall: 325.207, 0.00254821/step, 2.83134e-05 hours remaining, 204.671875 MB of memory in use. ENERGY: 124160 564.0252 1692.4187 1846.7387 96.9892 -223547.7069 20157.5475 111.6146 0.0000 30367.3673 -168711.0058 262.8926 -199078.3731 -168625.3002 262.6253 28.3105 59.0272 546721.4258 -1.5343 -1.3854 LDB: ============= START OF LOAD BALANCING ============== 328.853 LDB: Largest compute 5788 load 0.018617 is 15.6% of average load 0.119581 LDB: Average compute 0.001357 is 1.1% of average load 0.119581 LDB: TIME 328.856 LOAD: AVG 0.119581 MAX 0.168509 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 204.672 MB LDB: TIME 328.857 LOAD: AVG 0.119581 MAX 0.168509 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.672 MB LDB: TIME 328.857 LOAD: AVG 0.119581 MAX 0.168509 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.672 MB LDB: ============== END OF LOAD BALANCING =============== 328.859 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.863 PRESSURE: 124200 -196.46 225.322 103.761 226.056 -41.0555 11.4735 158.493 -66.3626 102.98 GPRESSURE: 124200 -155.759 217.542 137.368 166.377 64.1207 67.3721 210.113 -132.405 62.6811 PRESSAVG: 124200 -64.6187 50.0719 -11.0368 64.7218 -2.48877 33.9203 40.516 -40.647 47.3791 GPRESSAVG: 124200 -67.0132 51.6144 -4.77806 73.038 -4.26659 27.353 31.6946 -41.6548 50.2748 TIMING: 124200 CPU: 325.32, 0.00282548/step Wall: 325.32, 0.00282548/step, 0 hours remaining, 205.144531 MB of memory in use. ENERGY: 124200 570.6675 1725.7437 1853.7477 82.0213 -223615.1961 20259.7429 107.8969 0.0000 30278.8755 -168736.5005 262.1266 -199015.3760 -168655.5415 263.0499 -44.8451 -9.6525 546466.7669 -6.5761 -7.0017 TCL: Setting parameter langevintemp to 266 TCL: Setting parameter langevinpistontemp to 266 TCL: Running for 600 steps PRESSURE: 124200 -196.583 225.3 106.292 226.034 -40.2933 10.8849 161.024 -66.951 105.69 GPRESSURE: 124200 -155.95 217.421 136.964 166.257 63.9696 66.9152 209.709 -132.862 62.427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 124200 570.6675 1725.7437 1853.7477 82.0213 -223615.1965 20259.7429 107.8969 0.0000 30277.9693 -168737.4072 262.1187 -199015.3765 -168653.3421 262.1187 -43.7289 -9.8510 546466.7669 -43.7289 -9.8510 PRESSURE: 124240 -19.1239 -173.355 -56.0775 -184.494 -61.0654 -13.2261 0.688036 -39.7802 -10.2247 GPRESSURE: 124240 -2.955 -177.088 -39.3261 -139.674 -26.5318 -139.333 42.551 -14.946 46.7023 PRESSAVG: 124240 -137.048 -18.8183 14.5728 -17.3461 15.572 54.5277 71.2384 8.46676 26.1159 GPRESSAVG: 124240 -137.272 -30.8538 7.01744 -15.0074 16.7441 57.1079 76.2676 8.36667 26.7904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124240 CPU: 325.429, 0.00255834/step Wall: 325.429, 0.00255834/step, 0.000397964 hours remaining, 205.347656 MB of memory in use. ENERGY: 124240 578.7867 1713.0118 1861.3023 94.3810 -223718.3346 20245.3187 113.1899 0.0000 30396.0749 -168716.2693 263.1412 -199112.3442 -168635.7541 262.5187 -30.1380 5.7385 546301.1657 -31.7867 -31.2459 PRESSURE: 124280 -259.063 -18.6 -64.9426 -96.5693 -20.1573 12.2346 -55.5941 25.762 314.284 GPRESSURE: 124280 -240.982 4.45207 -58.1694 -132.495 28.7436 -101.203 -59.5209 73.5434 353.009 PRESSAVG: 124280 -37.787 -17.5724 -60.66 -52.2361 -5.459 12.369 -16.6023 6.21509 165.964 GPRESSAVG: 124280 -35.959 -14.8523 -61.9369 -53.378 -4.42743 17.5936 -12.1276 -1.54135 163.82 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124280 CPU: 325.531, 0.00255689/step Wall: 325.531, 0.00255689/step, 0.000369328 hours remaining, 205.347656 MB of memory in use. ENERGY: 124280 576.7137 1698.9312 1843.0390 105.7866 -223676.7586 20233.8544 110.9986 0.0000 30407.6757 -168699.7594 263.2416 -199107.4350 -168599.9023 263.3956 11.6877 46.9236 546147.4885 40.9061 41.1447 PRESSURE: 124320 -17.7848 -124.084 -11.4495 -156.045 32.0498 -66.6618 -45.1541 -14.0431 33.2694 GPRESSURE: 124320 -1.97214 -119.911 -48.6121 -129.384 102 -69.3593 -54.8729 18.3334 56.6753 PRESSAVG: 124320 -99.9077 -96.2129 -67.9533 -170.428 28.1909 7.71712 -83.3235 46.0033 114.135 GPRESSAVG: 124320 -102.746 -92.2766 -59.9193 -175.262 27.0076 6.92872 -92.3141 50.4937 117.961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124320 CPU: 325.633, 0.00256364/step Wall: 325.633, 0.00256364/step, 0.000341819 hours remaining, 205.347656 MB of memory in use. ENERGY: 124320 562.8952 1700.4599 1845.0235 110.1377 -223850.1927 20313.4872 115.2226 0.0000 30475.3349 -168727.6316 263.8273 -199202.9665 -168645.5586 263.0132 15.8448 52.2344 546374.5854 14.1393 14.0741 PRESSURE: 124360 37.0365 -102 125.793 -70.5339 87.6419 -112.12 44.1554 -36.1258 221.978 GPRESSURE: 124360 81.8959 -111.087 229.696 -91.0157 133.819 -119.423 -30.0817 -55.2007 232.764 PRESSAVG: 124360 -145.835 -71.6005 90.8595 -70.9526 -89.1643 -114.373 41.0105 -52.829 73.2931 GPRESSAVG: 124360 -139.349 -75.4533 79.2896 -68.7758 -88.4765 -114.962 52.7305 -57.3832 67.3582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124360 CPU: 325.737, 0.00257788/step Wall: 325.737, 0.00257788/step, 0.000315074 hours remaining, 205.347656 MB of memory in use. ENERGY: 124360 562.6964 1761.6419 1868.8140 100.2148 -224038.3314 20474.4723 114.0594 0.0000 30466.6759 -168689.7567 263.7524 -199156.4327 -168601.5948 263.4223 115.5521 149.4931 546088.9083 -53.9020 -53.4891 PRESSURE: 124400 -68.3452 -14.131 -225.989 22.5933 37.7886 160.477 -353.043 203.842 194.468 GPRESSURE: 124400 -22.2557 32.6365 -152.258 -27.9912 132.225 168.154 -320.54 214.408 168.963 PRESSAVG: 124400 -61.5433 -17.6539 -52.8579 14.0208 78.5312 53.6701 -159.718 114.506 23.2797 GPRESSAVG: 124400 -67.9827 -16.292 -52.1439 18.0949 81.0477 59.9798 -164.641 123.778 28.5619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124400 CPU: 325.839, 0.00256561/step Wall: 325.839, 0.00256561/step, 0.000285067 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124400 559.2363 1732.1636 1840.4688 96.9437 -223859.4829 20352.6131 121.1908 0.0000 30479.1705 -168677.6962 263.8605 -199156.8667 -168585.0520 263.8190 54.6371 92.9774 545910.1640 13.4225 13.8757 PRESSURE: 124440 -236.689 25.3139 188.88 83.544 -76.4566 135.615 80.7027 68.8677 -101.836 GPRESSURE: 124440 -194.751 35.7614 167.474 54.0366 -51.8948 156.591 100.912 11.8165 -79.1434 PRESSAVG: 124440 -19.1249 29.1118 -18.317 75.6834 4.93942 31.0009 -132.526 11.2673 47.7316 GPRESSAVG: 124440 -21.0746 34.2847 -15.0167 64.9982 2.56969 27.8328 -133.224 11.5919 50.6929 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124440 CPU: 325.942, 0.00257737/step Wall: 325.942, 0.00257737/step, 0.000257737 hours remaining, 205.347656 MB of memory in use. ENERGY: 124440 597.1196 1776.5731 1839.7180 91.7859 -223292.6893 19931.5714 118.0630 0.0000 30251.2269 -168686.6314 261.8872 -198937.8583 -168599.7520 262.7053 -138.3274 -108.5964 546949.0451 11.1820 10.7293 PRESSURE: 124480 -111.709 27.777 139.793 11.4367 -132.421 31.0251 34.9009 -3.39403 -158.765 GPRESSURE: 124480 -99.3137 21.3473 123.506 10.6217 -76.6986 -31.3355 10.2101 -12.9417 -114.872 PRESSAVG: 124480 -55.7159 98.7874 39.1074 122.26 29.9625 76.9813 -67.0394 20.5191 -46.495 GPRESSAVG: 124480 -54.1104 98.7532 33.5064 121.998 30.3367 81.5106 -72.278 15.9247 -49.4023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124480 CPU: 326.045, 0.00255962/step Wall: 326.045, 0.00255962/step, 0.000227522 hours remaining, 205.347656 MB of memory in use. ENERGY: 124480 564.7066 1685.3237 1844.8635 91.9962 -223224.8455 19871.5854 104.1892 0.0000 30314.1776 -168748.0033 262.4322 -199062.1809 -168661.9106 263.1700 -134.2985 -96.9615 546741.1872 -24.0828 -24.3920 PRESSURE: 124520 -265.358 20.1108 -47.7408 45.7641 -108.993 -14.9082 -58.6774 -25.5448 10.0414 GPRESSURE: 124520 -222.319 85.0593 -48.8873 6.76803 -11.1525 -72.7014 -130.357 31.1556 -29.6904 PRESSAVG: 124520 -31.7384 46.89 -4.33302 43.8282 42.8045 60.5523 -71.0502 48.8822 24.0701 GPRESSAVG: 124520 -28.3452 50.1428 2.38715 45.6497 48.1068 48.3449 -73.4519 60.0972 15.5154 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124520 CPU: 326.147, 0.00254878/step Wall: 326.147, 0.00254878/step, 0.000198238 hours remaining, 205.347656 MB of memory in use. ENERGY: 124520 594.6019 1674.3461 1827.5743 110.6061 -223441.3844 20116.5483 103.6623 0.0000 30309.3512 -168704.6942 262.3904 -199014.0454 -168618.2295 262.2973 -121.4363 -87.7205 546318.2851 11.7121 11.7590 PRESSURE: 124560 19.5108 -178.072 83.3533 -50.0952 -55.352 -42.5068 187.492 -84.7193 -31.8644 GPRESSURE: 124560 58.7334 -167.588 87.3562 17.7002 -27.6797 6.10188 263.702 -107.07 10.409 PRESSAVG: 124560 9.56838 -89.9464 -8.91309 -18.456 -75.3975 -49.2284 32.3558 -78.8295 23.0397 GPRESSAVG: 124560 9.76075 -86.2091 -7.27317 -7.00739 -81.2687 -39.1887 38.285 -97.5934 26.775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124560 CPU: 326.248, 0.00253758/step Wall: 326.248, 0.00253758/step, 0.000169172 hours remaining, 205.347656 MB of memory in use. ENERGY: 124560 576.6015 1704.7713 1861.5011 94.4010 -223432.5277 20168.4754 112.8579 0.0000 30274.9265 -168638.9931 262.0924 -198913.9196 -168545.7457 262.5556 -22.5686 13.8209 545979.8657 -14.2631 -14.9110 PRESSURE: 124600 354.439 66.1206 163.783 239.791 94.4244 -87.9491 333.372 -115.636 208.796 GPRESSURE: 124600 386.949 29.7865 210.141 161.75 149.71 -106.347 295.045 -87.9623 222.116 PRESSAVG: 124600 -8.6005 78.5424 67.5278 232.57 37.4324 -88.9999 208.646 -124.988 39.4164 GPRESSAVG: 124600 -10.9927 65.5237 65.2467 226.909 36.3894 -91.1551 204.026 -114.429 41.8984 TIMING: 124600 CPU: 326.35, 0.00254447/step Wall: 326.35, 0.00254447/step, 0.000141359 hours remaining, 205.347656 MB of memory in use. ENERGY: 124600 542.0595 1638.3748 1854.2034 88.6744 -223978.7249 20588.5274 107.5934 0.0000 30545.5597 -168613.7324 264.4353 -199159.2921 -168518.0949 263.0533 219.2199 252.9250 545411.1500 22.7495 22.4317 PRESSURE: 124640 -22.6045 37.7656 -54.5314 144.84 -139.695 -123.306 114.992 -116.543 -100.657 GPRESSURE: 124640 13.8209 29.5405 -79.7527 162.731 -105.415 -80.0231 127.143 -172.557 -68.9733 PRESSAVG: 124640 16.3844 -35.8833 -1.91874 115.556 -87.3515 -118.831 174.627 -126.992 182.819 GPRESSAVG: 124640 14.2217 -31.3017 -0.719338 118.907 -82.5266 -124.539 173.021 -119.664 178.837 TIMING: 124640 CPU: 326.452, 0.00255013/step Wall: 326.452, 0.00255013/step, 0.000113339 hours remaining, 205.347656 MB of memory in use. ENERGY: 124640 541.8214 1709.9193 1842.4572 87.9944 -223460.9174 20115.6248 120.6155 0.0000 30457.3888 -168585.0959 263.6720 -199042.4847 -168493.0615 263.2040 -87.6520 -53.5224 546142.5744 37.2838 36.8442 PRESSURE: 124680 -15.2547 -38.8968 -19.1044 -14.007 -138.765 -179.221 -34.5949 -119.17 54.2848 GPRESSURE: 124680 18.024 -50.5454 -47.4542 -18.9888 -89.976 -157.945 23.7236 -100.639 73.827 PRESSAVG: 124680 -129.187 -9.35167 14.4172 56.9674 71.3082 -90.1623 103.98 -54.3419 -43.8001 GPRESSAVG: 124680 -133.824 -11.9556 20.0017 54.0487 70.6469 -86.2243 106.076 -60.3597 -38.0605 TIMING: 124680 CPU: 326.554, 0.00255521/step Wall: 326.554, 0.00255521/step, 8.51737e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 124680 580.2379 1676.2556 1845.1843 95.0419 -223463.0757 20179.5871 111.6441 0.0000 30425.7799 -168549.3448 263.3983 -198975.1248 -168466.0888 262.7893 -33.2448 0.6250 545890.7266 -33.8929 -33.7459 PRESSURE: 124720 128.603 66.753 28.0496 -4.85244 124.891 -36.8796 -148.799 63.6095 75.9939 GPRESSURE: 124720 170.351 70.4519 -41.2906 -32.4018 133.936 35.0938 -112.378 51.0706 130.909 PRESSAVG: 124720 -46.3697 13.9392 25.5313 -12.3519 -122.673 -124.365 -90.2611 -45.0019 179.308 GPRESSAVG: 124720 -44.007 16.3446 22.2567 -16.4982 -130.063 -122.307 -89.6398 -46.8322 183.346 TIMING: 124720 CPU: 326.656, 0.00255946/step Wall: 326.656, 0.00255946/step, 5.68769e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 124720 571.8459 1671.3933 1852.9174 106.7792 -223559.6038 20392.0692 107.4561 0.0000 30327.4025 -168529.7401 262.5467 -198857.1426 -168450.1629 262.7424 109.8291 145.0651 545743.5876 3.4217 3.0918 PRESSURE: 124760 -412.722 231.306 -106.639 166.306 -502.373 -25.4356 -255.656 89.4798 -322.359 GPRESSURE: 124760 -416.843 109.936 -96.7014 180.421 -454.402 50.6229 -242.653 48.3773 -270.621 PRESSAVG: 124760 135.636 73.1385 -28.4919 4.10079 -180.488 -50.828 -207.623 63.3183 41.4075 GPRESSAVG: 124760 136.602 76.8214 -32.4331 1.95491 -176.076 -56.306 -197.697 62.2944 35.8094 TIMING: 124760 CPU: 326.759, 0.00256768/step Wall: 326.759, 0.00256768/step, 2.85297e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 124760 565.9011 1719.2471 1852.8388 98.1957 -222598.6118 19586.0228 115.5946 0.0000 30163.5508 -168497.2609 261.1282 -198660.8117 -168410.5764 262.7226 -412.4846 -380.6217 548024.3796 -1.1480 -1.2215 PRESSURE: 124800 -65.815 -53.2481 -148.569 -124.096 -290.42 -22.3114 -165.738 11.8567 -213.4 GPRESSURE: 124800 -57.9036 -26.244 -154.597 -42.3272 -205.622 2.55669 -104.978 -5.74695 -197.69 PRESSAVG: 124800 121.99 -19.076 -43.0637 -93.166 -179.772 -33.798 -124.752 47.0152 30.9275 GPRESSAVG: 124800 120.916 -29.9 -36.4656 -85.2223 -176.4 -29.7239 -140.597 46.7826 28.2324 TIMING: 124800 CPU: 326.861, 0.00253346/step Wall: 326.861, 0.00253346/step, 0 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124800 554.2029 1710.7772 1866.9574 92.5535 -223450.0011 20162.9354 110.6431 0.0000 30524.2442 -168427.6874 264.2507 -198951.9316 -168346.3921 263.4233 -189.8782 -153.7384 547051.5830 -8.9514 -9.0841 TCL: Setting parameter langevintemp to 267 TCL: Setting parameter langevinpistontemp to 267 TCL: Running for 600 steps PRESSURE: 124800 -62.8673 -49.6271 -150.283 -120.475 -290.217 -23.0771 -167.452 11.0906 -216.746 GPRESSURE: 124800 -58.3661 -26.273 -155.057 -42.356 -206.089 2.76316 -105.438 -5.54082 -198.316 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 554.2029 1710.7772 1866.9574 92.5535 -223450.0004 20162.9354 110.6431 0.0000 30523.3491 -168428.5818 264.2430 -198951.9309 -168342.5900 264.2430 -189.9433 -154.2568 547051.5830 -189.9433 -154.2568 PRESSURE: 124840 286.959 -107.813 -223.279 -119.455 38.5636 -21.1821 -97.498 -96.8456 102.594 GPRESSURE: 124840 326.991 -119.89 -211.101 -132.578 54.3268 -39.4292 -71.7896 -69.2762 150.847 PRESSAVG: 124840 -40.675 -77.5848 -127.302 -119.848 46.8821 -37.9304 -72.6284 -59.1375 13.0235 GPRESSAVG: 124840 -36.4264 -70.8347 -132.936 -123.832 39.6597 -34.831 -66.9903 -58.5463 15.4565 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124840 CPU: 326.968, 0.00255277/step Wall: 326.968, 0.00255277/step, 0.000397097 hours remaining, 205.347656 MB of memory in use. ENERGY: 124840 554.9118 1706.7167 1854.0630 98.2809 -223527.8598 20417.7899 109.7563 0.0000 30328.4740 -168457.8674 262.5559 -198786.3413 -168373.2970 262.9072 142.7055 177.3883 546348.2665 6.4102 6.2299 PRESSURE: 124880 320.554 9.59003 -26.9806 11.4401 -40.8526 75.181 106.815 -35.5107 48.7454 GPRESSURE: 124880 349.55 18.8641 23.2357 65.4802 33.3219 91.3762 53.1575 23.1417 63.1687 PRESSAVG: 124880 122.596 -90.8368 -125.107 -97.2766 -92.6955 -87.5822 17.5235 -186.69 -20.0297 GPRESSAVG: 124880 119.25 -93.3052 -132.971 -87.08 -92.5646 -86.5851 26.7041 -186.489 -16.2085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124880 CPU: 327.07, 0.00255025/step Wall: 327.07, 0.00255025/step, 0.000368369 hours remaining, 205.347656 MB of memory in use. ENERGY: 124880 605.6688 1721.2121 1839.1960 91.7445 -223684.6820 20473.7563 111.9084 0.0000 30472.0760 -168369.1199 263.7991 -198841.1960 -168286.8100 263.4742 109.4822 148.6801 546523.2593 3.2902 3.4924 PRESSURE: 124920 195.527 46.6489 -139.836 76.4538 181.707 68.3208 43.3466 -34.5901 -4.97542 GPRESSURE: 124920 255.334 -13.4181 -138.21 59.6757 228.822 37.7978 69.3696 -88.0165 -7.54031 PRESSAVG: 124920 172.643 -20.3762 -28.4552 -21.3292 51.776 81.886 115.51 -31.4123 -76.3799 GPRESSAVG: 124920 170.826 -8.91449 -20.7778 -30.3981 54.7624 70.7098 107.309 -21.1508 -78.8323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124920 CPU: 327.173, 0.00255835/step Wall: 327.173, 0.00255835/step, 0.000341113 hours remaining, 205.347656 MB of memory in use. ENERGY: 124920 580.0984 1697.0940 1878.5866 109.7564 -223785.2289 20569.4841 112.8485 0.0000 30498.2528 -168339.1081 264.0257 -198837.3609 -168251.3248 263.8142 124.0863 158.8719 546792.8573 49.3465 48.9186 PRESSURE: 124960 99.1628 -62.4023 3.77572 23.208 50.6186 -64.0448 101.674 -172.341 -58.469 GPRESSURE: 124960 63.2714 -87.4854 -81.5381 75.8146 106.784 26.1821 106.334 -154.018 37.048 PRESSAVG: 124960 93.5621 0.105005 -14.0368 67.9445 34.8659 -8.57765 136.282 -108.517 -83.0699 GPRESSAVG: 124960 95.0694 -4.19288 -16.6613 64.1704 33.5245 7.27412 137.023 -116.086 -84.2431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124960 CPU: 327.275, 0.00255503/step Wall: 327.275, 0.00255503/step, 0.000312282 hours remaining, 205.347656 MB of memory in use. ENERGY: 124960 591.5775 1678.6392 1877.7900 94.2452 -223523.1796 20436.6826 108.8364 0.0000 30433.4820 -168301.9266 263.4650 -198735.4086 -168219.5401 263.5398 30.4375 69.0345 547568.3169 15.1194 14.7836 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 125000 -5.43758 48.3425 6.97847 157.461 -188.03 -117.431 8.68335 -133.542 -268.102 GPRESSURE: 125000 101.257 12.192 14.8565 198.653 -193.571 -157.862 7.43852 -77.5831 -261.116 PRESSAVG: 125000 27.0635 -14.5692 -86.1161 73.9416 -40.0979 -15.3226 -40.4185 -79.2317 -107.73 GPRESSAVG: 125000 29.0862 -12.6975 -86.948 77.0383 -43.5336 -27.9199 -37.4021 -77.2753 -108.031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125000 CPU: 327.455, 0.00449815/step Wall: 327.455, 0.00449815/step, 0.000499794 hours remaining, 205.347656 MB of memory in use. ENERGY: 125000 596.3388 1753.8833 1843.0534 105.4756 -223151.7695 20104.3121 112.4226 0.0000 30496.2635 -168140.0203 264.0085 -198636.2838 -168059.0527 263.9084 -153.8566 -117.8099 548179.5160 -40.2550 -40.8262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125040 96.2051 -53.8737 71.8435 30.4562 -162.238 -148.119 -65.5667 -80.3459 -285.649 GPRESSURE: 125040 66.2848 -113.612 45.4234 127.891 -83.8039 -51.62 -141.813 -64.114 -230.943 PRESSAVG: 125040 82.2482 -33.3811 76.8984 69.2492 -5.4337 -118.896 -2.86386 -91.2505 -109.314 GPRESSAVG: 125040 79.2437 -49.6042 82.3038 72.8559 -5.52098 -117.325 -7.19088 -97.9437 -106.508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125040 CPU: 327.565, 0.00274972/step Wall: 327.565, 0.00274973/step, 0.000274973 hours remaining, 205.347656 MB of memory in use. ENERGY: 125040 577.1684 1676.3099 1863.0749 107.0852 -223284.4537 20189.8237 103.6513 0.0000 30658.4606 -168108.8796 265.4126 -198767.3402 -168024.3979 264.8091 -117.2273 -82.8205 548191.3970 -10.8333 -10.9285 PRESSURE: 125080 -189.893 226.835 -174.114 270.678 -244.407 82.0084 -306.349 215.143 -34.391 GPRESSURE: 125080 -149.924 288.663 -120.555 225.76 -166.82 85.8338 -286.585 146.258 -53.1897 PRESSAVG: 125080 -32.7459 85.2572 -124.324 143.209 -41.1142 15.1698 -266.653 120.499 26.0259 GPRESSAVG: 125080 -30.6589 97.7455 -129.569 141.641 -41.1202 18.4784 -259.709 114.337 22.9852 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125080 CPU: 327.667, 0.00256547/step Wall: 327.667, 0.00256547/step, 0.000228041 hours remaining, 205.347656 MB of memory in use. ENERGY: 125080 570.0254 1702.6482 1862.4156 93.6787 -222878.5467 19916.1021 105.6142 0.0000 30567.3979 -168060.6646 264.6243 -198628.0625 -167968.7608 264.3869 -156.2305 -123.3112 548221.4010 -15.9447 -16.2646 PRESSURE: 125120 -150.916 -50.0563 27.7898 -24.9452 -254.204 -101.841 -83.4891 56.439 -79.3471 GPRESSURE: 125120 -130.146 22.885 4.00433 -10.9602 -155.956 11.5455 -100.829 56.6033 -88.2412 PRESSAVG: 125120 -32.3112 40.7078 29.7994 76.0825 -141.232 -45.0875 -105.473 114.274 107.426 GPRESSAVG: 125120 -34.7275 45.4457 29.894 84.0512 -138.24 -48.1065 -113.556 124.17 107.851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125120 CPU: 327.77, 0.00256881/step Wall: 327.77, 0.00256881/step, 0.000199796 hours remaining, 205.347656 MB of memory in use. ENERGY: 125120 604.1365 1667.4713 1864.2911 96.9072 -222865.4099 20047.7117 112.4713 0.0000 30418.7722 -168053.6486 263.3376 -198472.4208 -167971.6257 263.9254 -161.4892 -124.7809 548573.1129 -22.0389 -21.7054 PRESSURE: 125160 -143.12 75.466 38.6466 3.22591 -249.467 5.16052 5.76545 56.086 -212.683 GPRESSURE: 125160 -98.5332 65.2079 -23.4354 22.8053 -209.124 -76.2286 36.1245 35.0006 -210.633 PRESSAVG: 125160 -72.6732 105.412 -32.3431 85.1709 -39.1887 -17.0654 -100.308 78.6928 -22.2672 GPRESSAVG: 125160 -73.5322 110.333 -30.6832 78.243 -40.0181 -12.3809 -87.5979 83.0878 -20.4899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125160 CPU: 327.873, 0.0025713/step Wall: 327.873, 0.0025713/step, 0.00017142 hours remaining, 205.347656 MB of memory in use. ENERGY: 125160 571.7804 1693.5495 1864.1626 87.6870 -222863.6936 19995.8910 112.3769 0.0000 30417.0277 -168121.2186 263.3225 -198538.2463 -168037.2297 264.4521 -201.7568 -172.7633 548395.5370 -44.7097 -44.6800 PRESSURE: 125200 84.4398 -65.3811 -67.4257 -195.241 19.025 39.9208 -12.5699 141.032 69.2641 GPRESSURE: 125200 167.031 -49.3267 -45.9175 -194.13 -8.26892 -8.00641 21.8951 199.805 127.157 PRESSAVG: 125200 5.16065 51.8171 -101.904 -49.9737 20.2471 36.3418 -78.4852 112.057 39.3747 GPRESSAVG: 125200 7.34464 47.4922 -97.0303 -49.7655 20.9052 38.7219 -84.3749 97.9039 37.8844 TIMING: 125200 CPU: 327.976, 0.00258377/step Wall: 327.976, 0.00258377/step, 0.000143543 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 125200 557.4914 1688.2408 1875.6330 89.3153 -223043.5861 20117.7002 116.2279 0.0000 30457.9669 -168141.0105 263.6770 -198598.9774 -168061.0027 263.8330 57.5763 95.3064 547774.6911 21.5941 22.0447 PRESSURE: 125240 56.742 -27.2642 122.462 -207.892 81.6176 83.5726 116.353 152.451 -48.133 GPRESSURE: 125240 90.1964 51.2142 88.8033 -195.531 130.72 95.9411 68.4125 173.331 -33.5519 PRESSAVG: 125240 -23.4612 41.8818 -16.0582 -125.597 -5.10214 87.0386 17.9616 175.131 -16.2107 GPRESSAVG: 125240 -20.7822 45.2634 -18.2318 -126.162 -7.27199 93.1879 7.95077 176.632 -16.6374 TIMING: 125240 CPU: 328.079, 0.00256214/step Wall: 328.079, 0.00256214/step, 0.000113873 hours remaining, 205.347656 MB of memory in use. ENERGY: 125240 577.3342 1720.6726 1856.3413 95.2558 -223049.8095 20250.8620 114.7154 0.0000 30320.8466 -168113.7817 262.4899 -198434.6283 -168032.7781 263.4927 30.0756 62.4548 548584.2102 -14.9247 -14.8972 PRESSURE: 125280 3.27921 -86.2585 -16.7017 -200.564 33.093 -107.166 -46.3228 -62.4118 196.27 GPRESSURE: 125280 17.9143 -32.3917 -81.5118 -219.228 105.542 -154.667 33.5504 -46.442 233.739 PRESSAVG: 125280 57.1002 22.5388 -19.6604 -118.291 31.1386 -13.0444 -42.5705 45.9685 -17.5618 GPRESSAVG: 125280 53.3581 24.6825 -22.8553 -126.56 30.2265 -17.3722 -35.1897 52.1012 -11.9273 TIMING: 125280 CPU: 328.181, 0.00255279/step Wall: 328.181, 0.00255279/step, 8.5093e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 125280 565.0456 1657.9114 1890.6467 99.7907 -223246.2831 20277.4498 100.8751 0.0000 30577.1281 -168077.4357 264.7085 -198654.5638 -167998.8159 263.4947 77.5475 119.0652 548731.9322 23.5590 23.8858 PRESSURE: 125320 169.211 38.9563 -27.8163 -43.2272 -163.031 104.384 -61.2686 101.963 9.05651 GPRESSURE: 125320 174.369 81.6517 -56.3579 -81.574 -55.6902 130.318 -28.403 88.6074 -4.01899 PRESSAVG: 125320 0.206903 -4.38848 26.0854 -109.59 25.8988 -3.57644 -19.0142 9.22487 -22.4747 GPRESSAVG: 125320 5.46108 -16.8886 30.108 -106.024 26.3204 -11.5175 -22.0812 7.82585 -29.8466 TIMING: 125320 CPU: 328.283, 0.0025584/step Wall: 328.283, 0.0025584/step, 5.68533e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 125320 561.0327 1704.5396 1861.6800 98.3222 -223279.0641 20297.8449 100.0911 0.0000 30602.0149 -168053.5388 264.9240 -198655.5536 -167967.9731 263.9287 5.0787 38.2200 549429.3901 1.2104 0.6450 PRESSURE: 125360 -161.843 216.23 12.7516 197.751 -388.061 182.1 -54.0975 198.431 243.713 GPRESSURE: 125360 -140.136 178.433 -57.8658 139.161 -343.255 191.328 6.14007 183.016 280.464 PRESSAVG: 125360 -23.217 81.3715 109.254 44.2301 -241.29 59.6474 79.181 73.6411 197.322 GPRESSAVG: 125360 -27.2326 80.571 110.7 43.0092 -237.589 60.1284 80.5359 73.2927 197.221 TIMING: 125360 CPU: 328.385, 0.00254522/step Wall: 328.385, 0.00254522/step, 2.82802e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 125360 583.0295 1702.0255 1868.6609 85.6760 -223208.9398 20228.3602 113.5728 0.0000 30461.5579 -168166.0571 263.7080 -198627.6151 -168080.2070 264.4103 -102.0637 -67.6426 549544.9075 -22.3948 -22.5336 PRESSURE: 125400 44.2562 44.5451 -24.2332 24.2105 -39.1126 -69.7095 -153.98 -18.0354 108.195 GPRESSURE: 125400 143.939 46.7829 -44.677 -9.54862 -28.9939 -68.0652 -106.335 -74.2271 99.7774 PRESSAVG: 125400 -18.2154 146.736 -66.5888 135.707 -86.4944 7.82809 -166.473 32.2692 7.3913 GPRESSAVG: 125400 -19.465 142.702 -65.368 138.529 -90.1426 -2.22581 -169.304 42.4095 12.9592 TIMING: 125400 CPU: 328.488, 0.0025599/step Wall: 328.488, 0.0025599/step, 0 hours remaining, 205.347656 MB of memory in use. ENERGY: 125400 573.7065 1699.8257 1869.7206 100.8905 -223172.8606 20365.3415 103.0934 0.0000 30226.9646 -168233.3178 261.6772 -198460.2825 -168155.0140 262.9637 37.7796 71.5740 549354.9807 -32.4395 -32.2161 TCL: Setting parameter langevintemp to 268 TCL: Setting parameter langevinpistontemp to 268 TCL: Running for 600 steps PRESSURE: 125400 44.6984 43.7621 -21.3278 23.4274 -41.6035 -69.62 -151.074 -17.9453 111.418 GPRESSURE: 125400 143.013 47.0508 -43.7642 -9.28072 -29.0226 -68.2427 -105.422 -74.404 99.2977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 125400 573.7065 1699.8257 1869.7206 100.8905 -223172.8614 20365.3414 103.0934 0.0000 30226.0512 -168234.2321 261.6692 -198460.2833 -168150.6679 261.6692 38.1711 71.0959 549354.9807 38.1711 71.0959 PRESSURE: 125440 -69.666 -44.5683 77.6593 -79.0608 120.161 50.8872 -31.5478 131.606 -174.622 GPRESSURE: 125440 -3.36381 -5.01861 123.855 -73.679 127.796 79.3901 -44.314 73.7141 -145.915 PRESSAVG: 125440 130.551 67.4661 -39.1993 33.775 1.48874 -0.785462 -176.553 74.7343 -132.428 GPRESSAVG: 125440 130.242 78.6524 -40.8574 30.1765 2.23913 4.56848 -174.106 71.7806 -133.878 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125440 CPU: 328.596, 0.00256686/step Wall: 328.596, 0.00256687/step, 0.00039929 hours remaining, 205.347656 MB of memory in use. ENERGY: 125440 582.1071 1653.3869 1854.4701 82.9000 -223305.5358 20257.0730 105.4009 0.0000 30543.0874 -168227.1105 264.4139 -198770.1979 -168141.5099 264.0111 -41.3756 -7.1609 548872.5715 -0.1293 -0.4656 PRESSURE: 125480 18.1464 180.814 -130.248 150.381 116.503 27.1647 -145.077 119.532 116.478 GPRESSURE: 125480 12.3327 206.745 -93.4577 40.2708 193.579 77.6267 -139.984 88.2185 156.506 PRESSAVG: 125480 -37.2583 26.556 -84.26 -19.2559 -27.1276 7.45628 -149.403 97.8678 20.7275 GPRESSAVG: 125480 -36.1527 19.5164 -85.4766 -19.366 -24.9019 11.2621 -147.9 90.6058 17.405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125480 CPU: 328.699, 0.0025686/step Wall: 328.699, 0.0025686/step, 0.00037102 hours remaining, 205.347656 MB of memory in use. ENERGY: 125480 528.0399 1644.8664 1848.5318 103.0559 -223322.8789 20345.4784 106.8645 0.0000 30578.0931 -168167.9490 264.7169 -198746.0420 -168073.1866 263.9301 83.7090 120.8058 547789.1894 -14.5528 -14.5499 PRESSURE: 125520 -26.356 21.2223 -228.671 28.7902 -73.7492 72.0797 -184.605 143.486 342.56 GPRESSURE: 125520 34.239 65.8044 -202.455 56.532 -63.8937 29.3861 -145.888 167.723 356.076 PRESSAVG: 125520 -97.5166 65.9528 -108.779 44.4175 -34.5351 84.8857 -88.3373 170.473 53.4276 GPRESSAVG: 125520 -95.9 68.1565 -104.707 50.5883 -31.917 83.58 -90.2082 173.176 48.8536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125520 CPU: 328.801, 0.00255447/step Wall: 328.801, 0.00255447/step, 0.000340596 hours remaining, 205.347656 MB of memory in use. ENERGY: 125520 580.7112 1713.7432 1839.5940 94.8087 -223162.4056 20234.0231 110.8040 0.0000 30423.8212 -168164.9002 263.3814 -198588.7214 -168078.9097 264.3285 80.8183 108.8069 547417.2507 -26.2080 -26.3212 PRESSURE: 125560 154.183 112.815 -87.0262 150.684 188.03 -44.6032 -20.3708 -8.64502 -197.777 GPRESSURE: 125560 124.916 62.7936 -89.0655 177.451 222.309 -22.191 -34.8939 -4.34767 -106.608 PRESSAVG: 125560 -22.6974 97.462 -111.475 125.799 -6.41885 -33.5883 -54.6251 21.2288 -62.8153 GPRESSAVG: 125560 -25.7434 95.5884 -111.604 123.603 -10.356 -40.454 -47.9212 26.7787 -55.4257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125560 CPU: 328.904, 0.00257004/step Wall: 328.904, 0.00257004/step, 0.000314117 hours remaining, 205.347656 MB of memory in use. ENERGY: 125560 582.7111 1686.3810 1856.1462 79.5663 -222972.6584 20074.9412 108.2422 0.0000 30398.5903 -168186.0801 263.1629 -198584.6704 -168097.7529 263.2894 48.1455 80.2057 547559.6075 -30.6439 -30.5084 PRESSURE: 125600 -187.662 -50.8218 42.405 -51.8948 296.769 246.617 1.37886 228.671 374.656 GPRESSURE: 125600 -97.1248 -30.4361 21.4407 -87.9225 296.174 264.127 40.1043 157.93 378.716 PRESSAVG: 125600 -188.978 -18.1836 57.6995 2.74852 131.852 99.5717 82.2105 100.851 88.3245 GPRESSAVG: 125600 -190.07 -17.2933 55.6343 2.05919 134.223 104.105 76.0504 96.1354 86.7884 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125600 CPU: 329.006, 0.00255281/step Wall: 329.006, 0.00255281/step, 0.000283646 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 125600 550.0449 1696.7394 1858.3330 92.0455 -223058.4651 20236.8618 111.5693 0.0000 30448.2469 -168064.6243 263.5928 -198512.8712 -167977.0007 262.7980 161.2541 192.5886 546882.9175 10.3995 10.3139 PRESSURE: 125640 -59.7633 -184.54 1.94279 -146.389 151.254 -55.0072 -101.709 -56.7473 -11.4459 GPRESSURE: 125640 -66.1059 -215.889 30.8164 -54.8424 179.65 74.1619 -162.965 -74.0364 52.8706 PRESSAVG: 125640 -156.997 -12.6488 -54.0529 9.62463 106.921 39.0976 -128.951 32.1002 98.1475 GPRESSAVG: 125640 -152.311 -9.08945 -61.6461 12.0996 102.572 38.2864 -124.393 27.9234 98.2602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125640 CPU: 329.109, 0.00256624/step Wall: 329.109, 0.00256624/step, 0.000256624 hours remaining, 205.347656 MB of memory in use. ENERGY: 125640 543.7449 1733.6113 1856.8050 101.2459 -223105.0021 20090.3624 111.6144 0.0000 30568.6437 -168098.9746 264.6351 -198667.6183 -168006.4578 264.0471 26.6817 55.4716 547119.3606 16.0238 16.1738 PRESSURE: 125680 32.5512 -200.442 -152.229 -150.532 46.9536 183.584 -231.657 171 -134.669 GPRESSURE: 125680 94.6894 -263.889 -186.973 -79.6072 34.1246 178.785 -229.292 164.453 -102.158 PRESSAVG: 125680 16.4179 -111.502 -41.2945 -63.3388 29.2714 1.21211 -141.246 -9.03031 -14.8949 GPRESSAVG: 125680 17.9412 -104.63 -25.0581 -65.9411 26.1247 11.6662 -153.504 -5.95694 -13.6366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125680 CPU: 329.21, 0.00254739/step Wall: 329.21, 0.00254739/step, 0.000226435 hours remaining, 205.347656 MB of memory in use. ENERGY: 125680 578.5219 1682.0824 1866.6370 87.7402 -222999.0512 20131.4036 109.8211 0.0000 30450.2108 -168092.6341 263.6098 -198542.8450 -168004.6838 264.4391 -18.3882 8.8852 547593.8941 10.2648 10.1431 PRESSURE: 125720 36.1078 57.6882 -3.89719 90.1934 220.676 -106.746 -63.3707 -92.5435 234.393 GPRESSURE: 125720 94.7094 76.205 29.3764 68.1427 236.85 -73.7391 -135.673 -85.3707 248.071 PRESSAVG: 125720 -164.896 -12.2229 7.85193 36.1835 49.2514 60.4708 -49.6932 58.0626 47.0143 GPRESSAVG: 125720 -167.271 -35.9715 -9.07662 49.3271 53.8148 60.0389 -41.5815 46.7058 45.0167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125720 CPU: 329.312, 0.0025447/step Wall: 329.312, 0.0025447/step, 0.000197921 hours remaining, 205.347656 MB of memory in use. ENERGY: 125720 565.7507 1694.4893 1860.6898 101.4432 -222989.9646 20292.8851 110.8848 0.0000 30432.9812 -167930.8405 263.4607 -198363.8217 -167852.4214 264.6477 163.7255 193.2101 547343.8656 -22.8767 -22.8131 PRESSURE: 125760 -110.351 -69.1158 107.545 -193.285 264.422 8.81343 26.0521 50.266 -192.174 GPRESSURE: 125760 -77.489 -49.604 151.809 -228.174 283.054 -8.13352 52.9411 48.2992 -150.278 PRESSAVG: 125760 -132.827 -71.6928 33.3697 -115.972 15.5178 86.2279 -39.8381 112.966 69.8088 GPRESSAVG: 125760 -134.087 -56.9505 32.3615 -125.831 10.4301 74.7178 -31.845 124.264 74.9284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125760 CPU: 329.414, 0.00255221/step Wall: 329.414, 0.00255221/step, 0.000170148 hours remaining, 205.347656 MB of memory in use. ENERGY: 125760 543.2679 1702.4668 1840.1115 91.8876 -222929.0067 20038.9574 102.2191 0.0000 30714.9344 -167895.1620 265.9015 -198610.0963 -167813.8229 264.8763 -12.7009 18.4290 547566.1240 -15.8333 -16.2427 PRESSURE: 125800 109.605 -63.86 -57.9588 -318.873 107.114 -95.5832 -121.123 -10.6052 238.978 GPRESSURE: 125800 187.399 -16.6676 -34.3647 -270.469 112.247 -58.2838 -103.4 -32.8936 254.128 PRESSAVG: 125800 18.099 41.5489 50.5259 -168.243 36.2117 -22.052 -11.2154 43.752 -93.5652 GPRESSAVG: 125800 22.5514 41.9738 54.8927 -172.475 38.1 -33.3771 -18.294 44.0485 -98.574 TIMING: 125800 CPU: 329.516, 0.00254685/step Wall: 329.516, 0.00254685/step, 0.000141492 hours remaining, 205.347656 MB of memory in use. ENERGY: 125800 574.8524 1705.5934 1857.2752 94.8865 -223269.8446 20381.0947 104.2191 0.0000 30738.5184 -167813.4048 266.1057 -198551.9233 -167728.5568 265.5984 151.8989 184.5914 546807.6802 -13.0848 -12.6409 PRESSURE: 125840 17.4696 116.562 140.017 -132.844 -323.571 10.3248 93.177 43.2391 -256.019 GPRESSURE: 125840 85.4002 74.3987 105.794 -156.768 -313.684 20.3302 78.0877 81.4571 -240.855 PRESSAVG: 125840 63.4396 120.021 72.7569 -129.584 -10.7575 -25.7727 4.69826 44.3363 -96.5848 GPRESSAVG: 125840 59.2975 120.413 76.1957 -128.699 -9.0247 -10.1659 5.69253 40.531 -95.1866 TIMING: 125840 CPU: 329.618, 0.00254652/step Wall: 329.618, 0.00254652/step, 0.000113179 hours remaining, 205.347656 MB of memory in use. ENERGY: 125840 535.6502 1678.0694 1859.1329 98.2567 -222703.9295 19922.9808 105.1117 0.0000 30619.0300 -167885.6978 265.0713 -198504.7278 -167798.4409 264.7916 -187.3736 -156.3794 547390.6657 -14.6342 -14.9713 PRESSURE: 125880 187.275 -47.19 107.3 -205.605 -13.6901 -18.0258 89.9959 -8.23263 -174.2 GPRESSURE: 125880 237.57 -78.0094 106.751 -209.12 6.86926 22.2701 45.9823 -94.7972 -132.775 PRESSAVG: 125880 110.191 32.242 138.52 -181.685 -95.1184 17.9727 115.841 34.6297 -78.9816 GPRESSAVG: 125880 112.606 32.6151 142.718 -179.549 -93.6187 22.3922 112.087 33.5626 -84.265 TIMING: 125880 CPU: 329.721, 0.00257403/step Wall: 329.721, 0.00257403/step, 8.58011e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 125880 577.2714 1674.1999 1854.5932 88.2887 -222876.0578 20017.5653 108.9399 0.0000 30654.9493 -167900.2501 265.3823 -198555.1994 -167812.8552 264.4252 -0.2052 37.2213 546721.6950 -21.3030 -21.7592 PRESSURE: 125920 -0.465232 92.0161 49.5998 64.4733 73.546 61.3364 60.8797 16.5694 29.0035 GPRESSURE: 125920 68.0555 86.0665 20.2183 28.2908 118.283 128.276 84.4624 -36.7888 16.3475 PRESSAVG: 125920 31.0537 36.5109 -3.39485 -48.7474 53.4014 -96.3859 -12.1286 -117.221 -47.9026 GPRESSAVG: 125920 28.0703 33.3867 -8.5815 -43.334 56.0952 -108.31 -3.82059 -112.338 -47.4525 TIMING: 125920 CPU: 329.823, 0.00255758/step Wall: 329.823, 0.00255758/step, 5.68351e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 125920 572.7475 1664.7055 1834.5970 106.2095 -222704.0523 20060.0171 106.1602 0.0000 30493.9780 -167865.6375 263.9887 -198359.6155 -167783.7456 264.5988 34.0281 67.5619 547436.2109 12.1841 12.2377 PRESSURE: 125960 142.375 61.8189 -180.98 94.5127 190.098 53.2224 -95.9902 3.05613 -1.82949 GPRESSURE: 125960 205.097 10.5107 -144.46 50.4616 198.196 120.8 -149.048 -70.104 29.2433 PRESSAVG: 125960 94.3191 26.7835 -94.0365 46.0381 3.1006 77.678 -31.8622 22.5312 -158.639 GPRESSAVG: 125960 97.0971 35.7629 -91.8547 43.85 0.836291 78.2142 -43.0905 26.9234 -158.964 TIMING: 125960 CPU: 329.926, 0.00256498/step Wall: 329.926, 0.00256498/step, 2.84998e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 125960 554.5702 1697.7683 1862.1758 89.1463 -223102.2883 20272.5141 109.6993 0.0000 30682.0053 -167834.4090 265.6165 -198516.4143 -167743.1862 264.1016 110.2146 144.1788 546723.4398 -20.4066 -20.3436 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES PRESSURE: 126000 264.1 -6.37758 -17.0468 -27.1903 -120.803 -54.9721 117.518 -67.823 -73.7597 GPRESSURE: 126000 263.71 -33.7248 -60.8719 -3.36186 -99.7411 -101.548 168.76 -2.92849 -1.4739 PRESSAVG: 126000 113.569 32.4188 -55.5591 44.0805 -43.5087 -8.14598 47.6942 -35.0473 -33.1012 GPRESSAVG: 126000 110.138 18.9504 -57.2425 37.7433 -47.4583 -10.6613 48.0697 -39.3883 -25.8228 TIMING: 126000 CPU: 330.073, 0.00368174/step Wall: 330.073, 0.00368174/step, 0 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126000 572.8991 1738.1878 1857.7352 86.8095 -222820.0761 20017.1904 109.7946 0.0000 30615.2654 -167822.1941 265.0387 -198437.4595 -167744.5602 265.1557 23.1789 54.1652 547309.9468 12.3196 12.2856 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 261.19 -8.95141 -18.5381 -29.7638 -126.104 -52.4263 116.026 -65.2772 -73.2896 GPRESSURE: 126000 263.481 -34.1119 -61.381 -3.74871 -100.474 -102.296 168.25 -3.67675 -1.65429 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 572.8991 1738.1878 1857.7352 86.8095 -222820.0757 20017.1904 109.7946 0.0000 30614.3500 -167823.1092 265.0308 -198437.4592 -167742.4426 265.0308 20.5989 53.7844 547309.9468 20.5989 53.7844 PRESSURE: 126040 -23.2968 -21.5013 -92.8156 -61.4592 -478.623 30.2151 -29.3498 78.9274 -325.375 GPRESSURE: 126040 6.63152 -6.19967 -20.7448 -39.6906 -498.827 65.6364 -46.155 36.3597 -235.608 PRESSAVG: 126040 157.857 30.2078 -1.31874 -5.80404 -230.934 -33.8245 105.445 -22.3207 -136.547 GPRESSAVG: 126040 156.144 34.7145 -5.88494 -2.63322 -232.314 -21.6445 117.633 -23.7653 -135.195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126040 CPU: 330.187, 0.00253282/step Wall: 330.187, 0.00253282/step, 0.000393994 hours remaining, 205.347656 MB of memory in use. ENERGY: 126040 612.6734 1692.8701 1854.1388 97.1964 -222818.0356 19977.4295 113.9124 0.0000 30636.6952 -167833.1198 265.2242 -198469.8150 -167753.1770 265.1173 -275.7651 -242.6011 548451.9825 -69.8745 -70.4548 PRESSURE: 126080 111.613 38.2711 2.29691 14.876 -150.665 -207.585 46.5927 -147.803 -131.833 GPRESSURE: 126080 146.136 -11.6025 -10.1447 30.6709 -149.216 -272.739 1.55203 -112.008 -59.6692 PRESSAVG: 126080 208.635 30.5162 1.54638 4.56373 -278.112 -90.4791 35.6021 -23.1228 85.6723 GPRESSAVG: 126080 212.697 23.3108 9.42026 7.36845 -275.561 -98.7114 24.777 -17.9207 78.4439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126080 CPU: 330.288, 0.00254494/step Wall: 330.288, 0.00254494/step, 0.000367602 hours remaining, 205.347656 MB of memory in use. ENERGY: 126080 567.8657 1692.1615 1842.7670 93.3022 -222544.2158 20057.6351 110.9679 0.0000 30324.5834 -167854.9329 262.5222 -198179.5163 -167771.0857 265.0177 -56.9619 -20.9165 547190.3670 5.3983 5.1933 PRESSURE: 126120 28.1802 239.639 -87.3815 189.961 -43.5434 -6.70328 -32.2914 -25.2777 -213.252 GPRESSURE: 126120 85.3179 234.674 5.11816 225.751 24.2992 22.8607 -93.513 -72.5271 -230.939 PRESSAVG: 126120 106.254 112.501 33.4896 66.0079 -0.128051 60.0568 82.4783 69.1867 -64.2533 GPRESSAVG: 126120 104.562 112.55 27.3148 58.9769 4.20513 60.9813 92.3411 61.3733 -65.5093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126120 CPU: 330.391, 0.00256362/step Wall: 330.391, 0.00256362/step, 0.000341817 hours remaining, 205.347656 MB of memory in use. ENERGY: 126120 547.8619 1658.8274 1853.9693 98.5494 -222523.1183 19852.0458 106.3136 0.0000 30513.5811 -167891.9699 264.1584 -198405.5510 -167808.0032 264.4652 -76.2050 -40.4406 546925.7399 13.9577 14.4193 PRESSURE: 126160 197.827 95.8625 95.5036 67.2208 93.7696 262.701 125.857 189.976 -11.0691 GPRESSURE: 126160 218.917 199.337 20.9734 17.6594 107.449 254.494 217.15 177.837 65.7382 PRESSAVG: 126160 145.301 38.1127 85.7489 -3.94686 48.7676 69.3714 128.376 29.3065 -100.938 GPRESSAVG: 126160 143.818 40.4482 86.8146 7.496 43.4456 64.9161 116.853 40.0226 -95.3564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126160 CPU: 330.493, 0.00256126/step Wall: 330.493, 0.00256125/step, 0.000313042 hours remaining, 205.347656 MB of memory in use. ENERGY: 126160 551.1162 1619.6589 1868.0971 93.3765 -222834.8228 20189.0526 105.1819 0.0000 30509.6922 -167898.6475 264.1247 -198408.3397 -167808.9112 263.1507 93.5091 130.7016 546242.4285 31.0434 30.6359 PRESSURE: 126200 -29.4709 -140.82 60.6999 -161.617 -171.18 93.2529 -5.12153 21.8107 -190.118 GPRESSURE: 126200 38.2476 -217.211 45.771 -61.8639 -152.503 35.0361 19.0247 156.754 -173.329 PRESSAVG: 126200 -23.8856 -94.2267 96.7881 -120.524 -72.4147 187.83 87.0585 100.826 57.1191 GPRESSAVG: 126200 -15.9437 -85.6584 102.575 -118.262 -75.4898 192.006 92.8778 97.514 53.5777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126200 CPU: 330.596, 0.00255561/step Wall: 330.596, 0.00255561/step, 0.000283957 hours remaining, 205.347656 MB of memory in use. ENERGY: 126200 548.2999 1707.6828 1853.5922 94.8843 -222566.7955 19768.7038 113.6435 0.0000 30699.5539 -167780.4350 265.7684 -198479.9890 -167691.5612 264.8861 -130.2563 -95.8616 546902.8169 -13.0604 -12.6186 PRESSURE: 126240 105.005 55.7677 149.911 58.7439 -248.934 -53.9982 22.09 -75.4788 5.96214 GPRESSURE: 126240 138.619 58.1112 151.913 153.754 -235.676 -62.6216 -32.9376 -60.6077 63.078 PRESSAVG: 126240 56.4253 -47.4294 -21.0853 -52.9947 1.17499 49.1754 -126.03 3.17256 -110.67 GPRESSAVG: 126240 50.1 -51.2975 -19.5428 -61.8247 7.06419 50.7519 -125.731 -7.39443 -109.605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126240 CPU: 330.697, 0.00253568/step Wall: 330.697, 0.00253568/step, 0.000253568 hours remaining, 205.347656 MB of memory in use. ENERGY: 126240 550.6772 1702.4825 1846.0761 104.6152 -222638.2275 20043.5378 115.1743 0.0000 30448.6152 -167827.0492 263.5960 -198275.6644 -167739.5209 263.6737 -45.9892 -11.3264 546969.8704 -17.6898 -17.4804 PRESSURE: 126280 152.585 -27.6064 43.0074 -40.2782 118.142 42.6573 -95.4063 51.6269 135.089 GPRESSURE: 126280 146.879 -73.5289 61.044 16.5193 168.296 6.36803 -175.399 79.8343 192.163 PRESSAVG: 126280 -43.4474 19.8534 99.0912 11.2718 -25.7801 -42.1839 -30.1873 -50.7529 -35.6517 GPRESSAVG: 126280 -42.2715 15.5216 91.6873 18.4582 -33.437 -35.3088 -18.9334 -41.9129 -30.3985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126280 CPU: 330.799, 0.00255376/step Wall: 330.799, 0.00255376/step, 0.000227001 hours remaining, 205.347656 MB of memory in use. ENERGY: 126280 551.3920 1701.9224 1844.2705 99.3405 -222868.7975 20232.8957 104.8335 0.0000 30591.8616 -167742.2812 264.8361 -198334.1428 -167665.6371 264.4601 135.2720 169.1127 546904.5930 -34.9597 -35.3690 PRESSURE: 126320 20.1893 97.7082 52.5608 82.998 164.046 118.702 -77.678 192.491 144.322 GPRESSURE: 126320 39.7518 -6.78781 49.0343 142.725 185.028 111.736 -43.2685 195.142 206.68 PRESSAVG: 126320 10.4685 66.3116 12.7646 56.3001 -44.7394 89.4913 -129.22 133.509 60.2892 GPRESSAVG: 126320 9.15975 70.8475 16.7544 51.4774 -40.1518 76.6903 -135.261 136.633 57.8696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126320 CPU: 330.901, 0.00255119/step Wall: 330.901, 0.00255119/step, 0.000198426 hours remaining, 205.347656 MB of memory in use. ENERGY: 126320 546.1842 1698.1468 1852.2197 83.8671 -223204.5720 20383.9900 105.7078 0.0000 30862.9997 -167671.4566 267.1834 -198534.4563 -167581.2409 265.2056 109.5191 143.8199 546453.9142 8.6728 8.9592 PRESSURE: 126360 94.0614 -75.0475 143.792 -63.0905 214.329 -83.5164 33.7832 -52.5034 -120.667 GPRESSURE: 126360 130.864 -118.797 157.885 60.5905 234.55 -93.3883 -10.1438 -27.176 -74.5589 PRESSAVG: 126360 -48.9424 -37.159 104.642 -30.5746 56.4764 -95.8178 -6.86151 -37.2798 -16.2365 GPRESSAVG: 126360 -48.082 -43.0665 110.953 -28.8087 58.1276 -81.5467 -11.7446 -41.9103 -18.8097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126360 CPU: 331.004, 0.00255971/step Wall: 331.004, 0.00255971/step, 0.000170648 hours remaining, 205.347656 MB of memory in use. ENERGY: 126360 554.6457 1678.3858 1860.4378 98.7596 -222854.3533 20234.0860 112.6747 0.0000 30616.9040 -167698.4597 265.0529 -198315.3637 -167611.4895 265.5519 62.5744 96.9517 546972.5859 -2.9008 -2.9214 PRESSURE: 126400 -51.8564 100.194 -25.8013 91.6741 13.4575 -129.086 -110.667 -195.577 -170.352 GPRESSURE: 126400 -43.7281 122.189 -21.1882 52.6379 40.8481 -128.4 -119.969 -202.727 -104.929 PRESSAVG: 126400 38.5045 95.7682 -70.0193 93.5949 55.2028 -98.6544 -158.536 -115.669 -53.0731 GPRESSAVG: 126400 38.8037 93.8022 -81.6475 92.0461 57.6153 -97.2085 -161.243 -118.899 -56.3893 TIMING: 126400 CPU: 331.105, 0.00253591/step Wall: 331.105, 0.00253591/step, 0.000140884 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126400 601.6098 1726.2663 1852.7122 92.1106 -222913.0701 20189.7878 114.5170 0.0000 30707.0700 -167628.9965 265.8335 -198336.0665 -167549.9044 264.8968 -69.5836 -35.9363 547028.8752 13.5447 13.3433 PRESSURE: 126440 -188.333 -2.0279 -180.746 -25.0648 -114.386 90.0759 -220.52 36.0203 7.76681 GPRESSURE: 126440 -154.104 -22.9054 -95.8207 -62.8898 -50.7929 108.135 -270.966 -44.8977 0.349334 PRESSAVG: 126440 3.17253 97.7893 -93.6284 87.6442 -32.2534 39.8479 -153.151 -33.2567 -43.2524 GPRESSAVG: 126440 3.87515 94.2932 -85.2434 87.3698 -37.5396 42.9737 -144.948 -34.6818 -39.2754 TIMING: 126440 CPU: 331.206, 0.00253449/step Wall: 331.206, 0.00253449/step, 0.000112644 hours remaining, 205.347656 MB of memory in use. ENERGY: 126440 566.8070 1729.5748 1865.0568 93.8354 -222568.9959 19860.4816 105.5259 0.0000 30786.4651 -167561.2494 266.5208 -198347.7144 -167475.5600 265.1110 -98.3173 -68.1826 547598.3393 -24.1111 -24.3133 PRESSURE: 126480 -249.019 138.375 153.497 108.593 -310.846 115.486 124.463 198.008 -162.865 GPRESSURE: 126480 -260.302 81.1788 145.96 92.2462 -263.503 123.961 146.795 176.158 -104.087 PRESSAVG: 126480 162.827 58.4039 -7.0719 28.3265 -9.34057 43.5506 -55.8632 57.8158 -90.9383 GPRESSAVG: 126480 164.502 65.5267 -10.2054 26.6695 -11.9369 31.3561 -57.1233 59.6183 -90.2571 TIMING: 126480 CPU: 331.308, 0.00254879/step Wall: 331.308, 0.00254879/step, 8.49596e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 126480 558.6075 1735.6293 1866.4429 92.3129 -222193.5287 19628.6055 114.0291 0.0000 30634.9904 -167562.9110 265.2095 -198197.9015 -167481.9101 266.1747 -240.9099 -209.2974 547927.4408 20.8494 20.7693 PRESSURE: 126520 90.1048 7.08423 -108.094 -32.9805 161.651 -5.2697 -96.1055 143.328 -80.7052 GPRESSURE: 126520 73.6735 -21.2373 -71.7947 -35.308 212.394 -21.2403 -119.997 163.1 -27.6493 PRESSAVG: 126520 -115.925 33.3843 -6.47787 -0.339501 -0.4591 -113.092 -4.63787 12.9885 -4.89227 GPRESSAVG: 126520 -117.848 31.0604 -7.98513 1.87275 0.810473 -104.647 -5.02181 17.3129 -4.61626 TIMING: 126520 CPU: 331.411, 0.00255707/step Wall: 331.411, 0.00255707/step, 5.68238e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 126520 549.4974 1744.8577 1883.2478 94.2930 -222475.1811 19943.2390 114.4126 0.0000 30635.9281 -167509.7054 265.2176 -198145.6335 -167424.4866 265.3171 57.0168 86.1395 547291.4901 -40.4255 -40.5512 PRESSURE: 126560 -4.64822 72.5556 127.358 10.2229 90.5736 -72.7433 166.07 93.1118 72.2578 GPRESSURE: 126560 40.1077 11.0006 80.4846 -5.45596 150.731 -42.693 193.109 73.5635 74.0071 PRESSAVG: 126560 5.03262 -6.55954 0.0900322 -56.6433 2.63588 -33.9478 29.2136 127.421 59.559 GPRESSAVG: 126560 5.22551 1.51837 10.108 -56.6064 7.51293 -39.662 20.5054 131.362 56.5124 TIMING: 126560 CPU: 331.513, 0.00256881/step Wall: 331.513, 0.0025688/step, 2.85423e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 126560 549.9506 1748.5025 1870.5350 87.1631 -222326.4551 19857.2191 106.5963 0.0000 30636.0192 -167470.4691 265.2184 -198106.4884 -167382.9559 266.2248 52.7277 88.2821 546547.5542 22.4092 23.0836 PRESSURE: 126600 -377.583 -103.619 -72.282 -142.868 -424.297 12.7824 -134.311 111.895 -165.26 GPRESSURE: 126600 -391.556 -145.767 -114.907 -55.3654 -360.572 2.74186 -111.556 197.355 -114.081 PRESSAVG: 126600 95.196 -4.67107 16.692 -64.6902 -138.548 -16.4915 16.0751 118.437 -40.4151 GPRESSAVG: 126600 93.9628 -15.9596 10.8935 -52.2801 -136.41 -8.14667 17.8311 111.989 -40.5582 TIMING: 126600 CPU: 331.616, 0.00256403/step Wall: 331.616, 0.00256403/step, 0 hours remaining, 205.347656 MB of memory in use. ENERGY: 126600 585.1295 1711.0143 1886.9314 101.4702 -221785.2896 19389.9004 108.9129 0.0000 30477.8843 -167524.0466 263.8494 -198001.9309 -167437.6569 265.3632 -322.3797 -288.7363 547393.4689 -27.9223 -27.6684 TCL: Setting parameter langevintemp to 270 TCL: Setting parameter langevinpistontemp to 270 TCL: Running for 600 steps PRESSURE: 126600 -377.938 -103.74 -73.6539 -142.989 -424.179 13.2839 -135.683 112.397 -164.489 GPRESSURE: 126600 -391.67 -145.257 -115.076 -54.8555 -360.926 2.67163 -111.725 197.285 -113.963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 126600 585.1295 1711.0143 1886.9314 101.4702 -221785.2883 19389.9004 108.9129 0.0000 30476.9738 -167524.9559 263.8415 -198001.9297 -167439.2560 263.8415 -322.2021 -288.8531 547393.4689 -322.2021 -288.8531 PRESSURE: 126640 105.845 -8.16747 -62.108 -25.6906 -69.0854 -17.5571 -172.288 -18.0648 34.864 GPRESSURE: 126640 181.734 -25.6886 -119.661 -79.1998 -58.6694 -7.9009 -111.479 8.08196 53.624 PRESSAVG: 126640 -5.4139 -64.0692 -64.2894 -91.282 -82.5171 -8.00165 -156.084 38.1117 70.2476 GPRESSAVG: 126640 -0.106704 -48.662 -75.83 -113.404 -89.2112 -14.0722 -144.806 32.3976 72.1518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126640 CPU: 331.724, 0.00256038/step Wall: 331.724, 0.00256038/step, 0.000398281 hours remaining, 205.347656 MB of memory in use. ENERGY: 126640 583.0109 1699.0809 1874.9366 92.7223 -222692.4952 20204.3643 114.0212 0.0000 30567.7336 -167556.6255 264.6272 -198124.3591 -167476.5722 264.9479 23.8746 58.8960 545926.2723 -5.8945 -5.7220 PRESSURE: 126680 -33.8471 -78.3052 2.927 -14.7479 100.242 38.8359 8.54985 -34.6078 42.6678 GPRESSURE: 126680 -8.36328 -175.837 -44.7476 81.3124 183.231 55.6044 34.8231 88.4328 36.6339 PRESSAVG: 126680 19.9972 -100.527 -28.2713 -83.8242 22.7738 -103.852 -86.8884 -149.464 -29.0226 GPRESSAVG: 126680 19.1539 -118.981 -25.4337 -67.008 25.4343 -106.581 -90.3239 -139.311 -31.5967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126680 CPU: 331.827, 0.00256056/step Wall: 331.827, 0.00256056/step, 0.000369859 hours remaining, 205.347656 MB of memory in use. ENERGY: 126680 511.6763 1701.2152 1875.7445 109.9488 -222514.4191 19982.8688 120.2944 0.0000 30716.7938 -167495.8774 265.9176 -198212.6712 -167404.4142 265.0696 36.3542 70.5005 546597.8135 4.5828 4.3305 PRESSURE: 126720 166.636 -102.452 -19.0017 -35.0109 79.4651 107.106 119.547 22.6949 -182.429 GPRESSURE: 126720 217.549 -90.3468 -27.7462 -112.849 63.158 198.972 129.416 -8.26944 -113.546 PRESSAVG: 126720 62.9057 -34.5207 12.4523 39.3702 90.5356 25.6139 89.867 -57.7438 -18.9678 GPRESSAVG: 126720 57.5121 -27.3323 23.1923 28.6077 94.8938 29.5171 84.2074 -60.7366 -16.297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126720 CPU: 331.929, 0.00256344/step Wall: 331.929, 0.00256344/step, 0.000341792 hours remaining, 205.347656 MB of memory in use. ENERGY: 126720 608.8545 1708.4039 1858.6747 96.2242 -222663.2334 20038.0855 118.1282 0.0000 30781.0656 -167453.7967 266.4741 -198234.8623 -167367.0760 267.1416 21.2242 55.7203 546275.1137 44.8245 45.3697 PRESSURE: 126760 -7.23987 -44.6031 81.494 -7.0447 -10.9772 -262.661 215.494 -306.297 -22.0146 GPRESSURE: 126760 43.5517 -76.3894 14.5901 -17.4551 26.2284 -269.501 70.369 -301.003 -9.26702 PRESSAVG: 126760 -62.4423 -31.5149 31.9945 18.994 37.9011 -70.1929 176.762 -134.576 38.9298 GPRESSAVG: 126760 -60.9325 -36.45 32.9056 21.5294 37.8109 -75.7775 176.912 -127.182 36.8863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126760 CPU: 332.031, 0.00255454/step Wall: 332.031, 0.00255454/step, 0.000312222 hours remaining, 205.347656 MB of memory in use. ENERGY: 126760 593.0697 1691.2003 1855.9434 95.1006 -222561.3545 19982.9395 111.6171 0.0000 30715.9127 -167515.5711 265.9100 -198231.4838 -167423.8696 266.9807 -13.4106 20.1710 547216.3288 4.7962 4.5882 PRESSURE: 126800 63.4187 25.7565 -93.614 -27.1579 -45.7317 -2.35168 28.969 -9.79368 -109.987 GPRESSURE: 126800 96.2964 37.5154 -215.236 -60.5094 -45.1174 11.8671 41.2377 -39.2304 -41.5617 PRESSAVG: 126800 143.794 -83.2941 -14.7223 -91.1734 100.204 -98.0449 109.101 -112.164 -128.582 GPRESSAVG: 126800 147.1 -82.6135 -17.3549 -91.4869 95.6497 -87.7738 110.645 -125.94 -126.223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126800 CPU: 332.134, 0.00257767/step Wall: 332.134, 0.00257767/step, 0.000286408 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126800 579.7470 1665.2434 1861.4288 95.0758 -222519.7039 19947.3731 98.3143 0.0000 30757.9592 -167514.5625 266.2740 -198272.5217 -167426.8671 265.1035 -30.7666 3.2058 547790.3180 38.4720 38.8422 PRESSURE: 126840 -112.085 -199.202 -97.3032 -346.303 -23.3725 174.634 3.72891 183.528 121.465 GPRESSURE: 126840 -69.1994 -140.949 -106.361 -379.472 -19.5241 87.1711 -13.0049 185.679 174.733 PRESSAVG: 126840 -3.38617 -42.9084 -172.622 -146.776 -53.9449 -61.0268 -62.4875 -62.7838 85.2966 GPRESSAVG: 126840 -9.20299 -30.8174 -173.015 -148.24 -46.3229 -71.4703 -63.8802 -54.5111 82.0215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126840 CPU: 332.236, 0.00254769/step Wall: 332.236, 0.00254769/step, 0.000254769 hours remaining, 205.347656 MB of memory in use. ENERGY: 126840 581.9247 1704.5453 1878.8519 92.7101 -222557.4641 20057.0172 102.7051 0.0000 30656.0998 -167483.6101 265.3922 -198139.7099 -167396.3328 265.0182 -4.6641 28.6698 548294.4499 9.3218 8.8319 PRESSURE: 126880 -61.0477 -188.577 -105.788 -254.364 136.294 3.8365 -91.0298 13.4001 401.419 GPRESSURE: 126880 -47.8572 -284.498 -182.357 -220.58 173.613 5.18126 -110.129 -26.6971 439.705 PRESSAVG: 126880 85.0852 -183.722 -48.4858 -303.904 -9.7289 33.0223 11.6048 48.4656 -35.0652 GPRESSAVG: 126880 89.8252 -189.683 -51.1267 -299.244 -18.5736 37.0352 10.9459 48.8098 -30.645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126880 CPU: 332.339, 0.00256019/step Wall: 332.339, 0.00256019/step, 0.000227572 hours remaining, 205.347656 MB of memory in use. ENERGY: 126880 562.3354 1679.0952 1871.2725 97.4880 -222614.2298 20244.2419 111.5343 0.0000 30620.0316 -167428.2309 265.0800 -198048.2625 -167340.2032 266.0284 158.8885 188.4868 548246.5554 13.4304 13.5355 PRESSURE: 126920 -194.517 -21.8144 179.172 -71.7547 -167.823 -50.3438 91.2961 -44.0172 -129.572 GPRESSURE: 126920 -157.499 22.3813 256.347 -180.797 -114.181 49.4465 86.4359 -100.739 -115.993 PRESSAVG: 126920 -174.601 -86.5744 32.0119 -122.768 14.8123 81.2601 -5.1576 84.3741 172.412 GPRESSAVG: 126920 -174.698 -85.0521 35.7133 -123.534 22.9801 86.9001 -4.99778 86.3049 164.33 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126920 CPU: 332.441, 0.00255624/step Wall: 332.441, 0.00255625/step, 0.000198819 hours remaining, 205.347656 MB of memory in use. ENERGY: 126920 568.6078 1697.8377 1858.0498 89.9794 -222530.9668 19975.9231 112.3347 0.0000 30813.3612 -167414.8732 266.7536 -198228.2343 -167326.7762 266.0667 -163.9704 -129.2245 548770.9694 4.2078 4.2040 PRESSURE: 126960 -152.963 -9.49531 -119.575 -96.9323 7.89331 -90.8512 -290.411 -102.377 -141.398 GPRESSURE: 126960 -130.241 20.6303 -81.4755 -43.4005 -6.86985 -91.0906 -238.056 -83.9194 -45.8878 PRESSAVG: 126960 -38.2204 -13.1048 -40.1952 -88.9298 1.10071 -7.73774 -174.163 -5.32228 -63.8646 GPRESSAVG: 126960 -39.6617 -13.7608 -43.4529 -76.4873 -5.96713 -20.2279 -168.91 -5.63057 -54.8777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126960 CPU: 332.543, 0.00254279/step Wall: 332.543, 0.00254279/step, 0.000169519 hours remaining, 205.347656 MB of memory in use. ENERGY: 126960 580.1326 1698.9713 1865.5934 94.8068 -222332.1925 19996.5254 114.4317 0.0000 30551.7443 -167429.9870 264.4888 -197981.7312 -167343.4052 265.4735 -95.4893 -60.9997 548736.7489 -33.6614 -33.5022 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES PRESSURE: 127000 100.896 50.9566 -7.88538 -77.4344 -166.976 11.2763 -136.342 46.6841 45.8672 GPRESSURE: 127000 193.93 42.8027 3.95072 -144.037 -165.491 40.8446 -115.99 -20.8713 57.7408 PRESSAVG: 127000 20.6124 32.2209 -69.9327 -79.0302 -97.0761 33.9871 -224.966 46.5064 71.6944 GPRESSAVG: 127000 22.4335 30.0222 -76.1936 -95.1043 -92.6772 33.6691 -230.799 44.9855 65.7203 TIMING: 127000 CPU: 332.672, 0.00323831/step Wall: 332.672, 0.0032383/step, 0.000179906 hours remaining, 205.347656 MB of memory in use. ENERGY: 127000 587.3996 1733.1222 1883.6836 90.0524 -222243.0387 19880.7293 115.5789 0.0000 30624.8181 -167327.6545 265.1214 -197952.4726 -167245.5371 265.6334 -6.7377 28.7267 547833.6349 -1.5898 -1.5078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127040 93.4011 96.9879 -128.249 -60.407 -401.066 86.5379 -141.346 139.088 -223.606 GPRESSURE: 127040 70.6437 92.4451 -124.662 -38.6375 -369.012 89.1241 -167.815 99.7669 -135.775 PRESSAVG: 127040 86.773 99.5356 -150.582 -47.3341 -77.2006 -15.2262 -232.398 36.939 -29.6258 GPRESSAVG: 127040 90.9635 104.642 -139.686 -41.5366 -82.1193 -8.28094 -233.226 34.3153 -28.0989 TIMING: 127040 CPU: 332.781, 0.00270847/step Wall: 332.781, 0.00270847/step, 0.000120376 hours remaining, 205.347656 MB of memory in use. ENERGY: 127040 596.4459 1737.8797 1871.1360 106.4315 -222233.5079 19739.8594 113.1779 0.0000 30689.0189 -167379.5586 265.6772 -198068.5775 -167292.1002 266.1650 -177.0903 -144.7142 548580.4719 -6.6845 -6.4182 PRESSURE: 127080 59.8476 41.1734 76.9788 -75.2776 -222.902 -20.3768 181.557 49.407 11.7588 GPRESSURE: 127080 147.858 -14.6714 49.1267 -41.7777 -151.243 9.39311 160.746 15.5979 -45.0372 PRESSAVG: 127080 136.895 -36.2626 -62.9023 -172.909 -163.458 93.1697 -22.2254 148.727 83.7353 GPRESSAVG: 127080 132.101 -39.15 -66.6711 -172.951 -160.737 100.547 -21.2304 140.988 86.0463 TIMING: 127080 CPU: 332.882, 0.00254028/step Wall: 332.882, 0.00254027/step, 8.46758e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 127080 578.5804 1703.6582 1871.3263 96.0797 -222312.4286 19959.7659 118.5348 0.0000 30683.1057 -167301.3775 265.6260 -197984.4832 -167213.3988 265.6655 -50.4317 -16.1406 548616.2662 19.0576 19.1365 PRESSURE: 127120 -117.684 -136.446 -100.088 -213.944 -205.754 -41.503 6.86966 62.7973 19.453 GPRESSURE: 127120 -91.419 -126.293 -145.496 -203.661 -174.068 -9.84603 75.1583 48.8182 59.7551 PRESSAVG: 127120 -40.4848 0.388831 50.7712 -106.849 -94.7857 -36.096 170.614 60.5142 142.181 GPRESSAVG: 127120 -40.9056 9.097 42.6519 -109.587 -94.5574 -35.0116 181.684 74.6078 142.52 TIMING: 127120 CPU: 332.984, 0.00255278/step Wall: 332.984, 0.00255278/step, 5.67284e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 127120 552.0553 1695.2754 1878.6472 95.4936 -222121.9427 19818.4596 120.5837 0.0000 30737.8839 -167223.5440 266.1002 -197961.4279 -167136.0660 266.4782 -101.3283 -68.5771 549334.5140 2.3035 2.3525 PRESSURE: 127160 42.3443 143.707 123.018 93.5955 133.448 144.4 146.672 208.034 40.0851 GPRESSURE: 127160 96.2061 164.758 88.6952 129.997 164.334 187.443 114.04 207.59 60.0453 PRESSAVG: 127160 17.3846 83.7405 0.28189 25.2345 -96.3599 -26.633 68.9984 69.1899 91.512 GPRESSAVG: 127160 17.3779 79.0977 -9.40385 22.674 -95.4892 -30.7038 69.6928 62.3185 89.6826 TIMING: 127160 CPU: 333.086, 0.00254724/step Wall: 333.086, 0.00254723/step, 2.83026e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 127160 606.9384 1725.5974 1884.7802 96.2455 -222477.2769 20244.6554 119.4589 0.0000 30700.9689 -167098.6321 265.7806 -197799.6010 -167017.1822 266.8638 71.9590 106.8617 548777.8368 4.1789 3.8571 PRESSURE: 127200 10.2675 -135.991 127.606 -170.511 106.004 -150.974 129.425 -138.743 60.6966 GPRESSURE: 127200 52.8385 -186.614 151.033 -169.948 160.835 -251.851 144.142 -129.996 49.7332 PRESSAVG: 127200 85.1621 -2.97623 57.0212 -50.2646 -52.7909 -38.5536 71.5915 -18.6784 14.608 GPRESSAVG: 127200 87.3184 0.921875 71.7163 -45.4127 -56.2154 -35.5683 66.1883 -31.9957 15.1523 TIMING: 127200 CPU: 333.188, 0.00255561/step Wall: 333.188, 0.00255561/step, 0 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127200 573.2565 1731.4508 1868.8797 94.7399 -222285.7868 19956.6905 108.9136 0.0000 30781.8861 -167169.9697 266.4812 -197951.8558 -167077.8965 266.5503 58.9894 87.8023 548045.3100 15.6597 15.4184 TCL: Setting parameter langevintemp to 271 TCL: Setting parameter langevinpistontemp to 271 TCL: Running for 600 steps PRESSURE: 127200 8.98401 -136.135 130.134 -170.655 106.488 -152.501 131.953 -140.269 58.0501 GPRESSURE: 127200 53.1524 -186.651 151.34 -169.985 160.947 -252.339 144.449 -130.483 49.9648 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 573.2565 1731.4508 1868.8797 94.7399 -222285.7867 19956.6905 108.9136 0.0000 30780.9484 -167170.9073 266.4730 -197951.8557 -167084.4544 266.4730 57.8406 88.0213 548045.3100 57.8406 88.0213 PRESSURE: 127240 32.2792 41.6761 -89.4987 34.8984 -54.2956 -103.91 -66.4213 -136.223 -41.2078 GPRESSURE: 127240 54.1826 -40.5545 29.8154 75.7698 8.05714 -34.652 -80.1452 -113.296 -29.3138 PRESSAVG: 127240 70.4943 53.7565 72.4521 43.9187 -30.1701 -140.103 86.8016 -146.56 39.3725 GPRESSAVG: 127240 66.1403 48.0322 83.271 40.02 -27.5541 -140.643 76.236 -133.844 41.5909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127240 CPU: 333.296, 0.00255733/step Wall: 333.296, 0.00255733/step, 0.000397807 hours remaining, 205.347656 MB of memory in use. ENERGY: 127240 589.9782 1690.9151 1875.2022 99.3964 -222324.4892 20029.6577 116.0818 0.0000 30862.6930 -167060.5648 267.1807 -197923.2578 -166974.1298 266.5057 -21.0748 10.9753 548988.6188 26.5656 26.7257 PRESSURE: 127280 234.307 137.864 143.298 127.994 227.418 98.6973 184.227 55.0037 23.7779 GPRESSURE: 127280 299.357 119.467 167.542 204.585 230.775 139.774 147.671 83.1976 49.3375 PRESSAVG: 127280 32.2851 -120.528 25.6421 -129.38 -9.79375 57.5031 60.9803 10.4102 -36.6387 GPRESSAVG: 127280 38.4664 -128.823 11.4195 -119.126 -17.8399 55.9377 72.6107 10.0648 -33.1145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127280 CPU: 333.398, 0.0025431/step Wall: 333.398, 0.00254311/step, 0.000367337 hours remaining, 205.347656 MB of memory in use. ENERGY: 127280 601.1986 1711.0103 1905.3468 107.8582 -222629.1912 20232.3111 115.3297 0.0000 30865.5533 -167090.5832 267.2055 -197956.1365 -167011.0927 267.2884 161.8341 193.1567 548059.3069 -4.7158 -4.1627 PRESSURE: 127320 190.778 -113.97 56.3915 -95.5174 -156.401 -100.977 64.8879 -132.531 -244.949 GPRESSURE: 127320 163.041 -203.714 39.3477 1.76935 -96.2002 -100.104 141.2 -104.634 -176.682 PRESSAVG: 127320 125.309 28.3374 41.4227 35.4878 -45.4666 11.7208 71.1136 -24.5617 -61.4441 GPRESSAVG: 127320 122.242 38.0575 43.6122 23.9518 -33.6047 9.10229 60.7952 -22.1108 -70.5056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127320 CPU: 333.5, 0.00253818/step Wall: 333.5, 0.00253818/step, 0.000338424 hours remaining, 205.347656 MB of memory in use. ENERGY: 127320 572.6540 1723.0290 1842.4822 92.4933 -222435.1355 20015.5616 106.7169 0.0000 30956.6614 -167125.5371 267.9942 -198082.1985 -167035.3873 266.8723 -70.1909 -36.6138 548006.3045 6.1328 6.0438 PRESSURE: 127360 143.505 -73.2773 -164.648 -41.4522 -353.676 32.5131 -145.909 -9.79588 121.223 GPRESSURE: 127360 174.663 -32.9266 -214.579 -68.9529 -293.743 97.797 -40.9141 -9.6962 132.16 PRESSAVG: 127360 178.032 -38.1446 5.84085 -19.3284 -154.881 -37.5106 19.1631 -73.0549 25.4702 GPRESSAVG: 127360 180.804 -44.9576 1.96416 -21.2694 -160.164 -36.7411 24.5858 -79.1941 28.2108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127360 CPU: 333.602, 0.00254646/step Wall: 333.602, 0.00254646/step, 0.000311234 hours remaining, 205.347656 MB of memory in use. ENERGY: 127360 573.6190 1731.8959 1869.7622 94.3160 -222416.8937 19985.5704 113.4726 0.0000 30954.0149 -167094.2428 267.9713 -198048.2577 -167005.1747 268.0230 -29.6494 4.3599 548018.7974 16.2071 16.2835 PRESSURE: 127400 100.366 97.7979 97.9767 124.557 139.815 59.9515 62.0777 32.9822 92.7176 GPRESSURE: 127400 77.15 104.149 17.5827 95.7915 182.634 2.671 143.98 148.538 172.739 PRESSAVG: 127400 -59.0794 -57.0261 -47.8384 -28.6246 -87.9375 32.1936 -45.0558 -3.44047 38.463 GPRESSAVG: 127400 -62.1403 -49.4002 -45.043 -24.1342 -84.8046 36.4347 -40.7091 -5.07767 38.9962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127400 CPU: 333.704, 0.00256046/step Wall: 333.704, 0.00256046/step, 0.000284495 hours remaining, 205.347656 MB of memory in use. ENERGY: 127400 610.5944 1700.4600 1865.3512 94.5787 -222632.5426 20294.6647 105.6949 0.0000 30989.0985 -166972.1002 268.2750 -197961.1987 -166888.1481 267.3168 110.9662 144.1743 548148.7211 -36.1846 -35.9829 PRESSURE: 127440 -206.835 106.096 -58.3449 65.4307 93.0842 -57.6176 -94.2505 -63.4698 -53.9723 GPRESSURE: 127440 -191.974 135.146 -65.8635 33.6884 158.077 5.19412 -86.7469 9.94266 -22.5005 PRESSAVG: 127440 -101.688 58.4784 41.988 63.8377 146.624 38.8884 -4.4007 15.2774 -4.72837 GPRESSAVG: 127440 -105.176 51.4712 43.1747 62.6707 147.511 35.2422 -4.98584 21.5066 -1.36341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127440 CPU: 333.806, 0.00256132/step Wall: 333.806, 0.00256132/step, 0.000256132 hours remaining, 205.347656 MB of memory in use. ENERGY: 127440 591.8225 1735.3032 1865.9997 102.0233 -222362.0852 20125.7759 105.0120 0.0000 30902.4790 -166933.6697 267.5251 -197836.1486 -166849.7098 268.1573 -55.9076 -18.7991 548691.9430 13.4027 13.6570 PRESSURE: 127480 -28.5428 61.1338 -54.7446 -36.8837 -131.124 -4.24466 -60.838 -19.8349 -442.776 GPRESSURE: 127480 -7.24617 51.4099 -33.8881 10.0117 -52.3121 64.1728 -48.1107 -32.0607 -439.476 PRESSAVG: 127480 60.3174 74.5656 -56.6798 -21.1914 21.9699 71.0129 -84.7415 58.4615 -165.398 GPRESSAVG: 127480 68.7876 76.0439 -54.8606 -15.499 20.3382 63.2673 -85.0529 57.1651 -170.341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127480 CPU: 333.909, 0.00256122/step Wall: 333.909, 0.00256122/step, 0.000227664 hours remaining, 205.347656 MB of memory in use. ENERGY: 127480 564.9009 1693.2274 1849.6261 96.7703 -221924.1153 19764.6632 110.0815 0.0000 30921.7472 -166923.0987 267.6919 -197844.8458 -166835.8971 267.9328 -200.8144 -166.3448 549413.9901 -27.7036 -27.0717 PRESSURE: 127520 -67.3158 -96.872 -30.2971 -135.847 -276.185 -7.49139 -24.0116 -34.4625 -301.006 GPRESSURE: 127520 -54.8616 -58.0232 1.39096 -136.323 -213.717 -9.15031 -42.9778 -126.332 -272.405 PRESSAVG: 127520 40.8156 11.788 -57.404 -64.3747 -27.8702 62.59 -48.1826 44.5602 -149.322 GPRESSAVG: 127520 39.6525 11.8861 -51.4154 -69.2569 -27.4101 61.353 -56.7566 50.4268 -148.759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127520 CPU: 334.011, 0.00254832/step Wall: 334.011, 0.00254832/step, 0.000198202 hours remaining, 205.347656 MB of memory in use. ENERGY: 127520 614.1282 1711.3157 1846.7047 95.1961 -222014.2350 19783.6832 102.8074 0.0000 30970.8393 -166889.5604 268.1169 -197860.3997 -166797.9317 267.8127 -214.8355 -180.3278 549070.9837 -45.4588 -45.5056 PRESSURE: 127560 -172.303 43.8448 167.641 4.60845 14.5054 -75.7348 196.247 -130.984 75.3833 GPRESSURE: 127560 -149.468 64.1802 169.476 6.19869 76.3899 -126.936 208.473 -129.823 98.1002 PRESSAVG: 127560 -94.6158 -65.8362 8.22887 -95.7766 121.066 46.3458 39.2404 1.48046 -76.0281 GPRESSAVG: 127560 -93.1867 -63.9724 3.71643 -97.6331 118.465 45.8437 48.3525 -4.81847 -74.9328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127560 CPU: 334.113, 0.00255304/step Wall: 334.113, 0.00255304/step, 0.000170203 hours remaining, 205.347656 MB of memory in use. ENERGY: 127560 549.7568 1724.3812 1868.2988 88.7297 -222102.5771 19888.3257 105.3343 0.0000 31095.2529 -166782.4978 269.1940 -197877.7507 -166704.1182 268.4947 -27.4713 8.3407 549053.9876 -16.5261 -16.5514 PRESSURE: 127600 108.865 -135.48 -62.5363 -135.935 160.36 -122.817 -64.7998 -151.912 -251.659 GPRESSURE: 127600 135.033 -145.294 -78.899 -106.235 171.139 -137.422 -93.0214 -192.278 -184.032 PRESSAVG: 127600 88.9407 8.53748 77.5093 -26.4598 27.3341 -5.39369 94.8468 -59.7673 -16.7335 GPRESSAVG: 127600 88.8157 6.61523 76.1838 -21.6784 24.8691 -5.21609 88.0656 -63.3587 -14.3609 TIMING: 127600 CPU: 334.215, 0.00255198/step Wall: 334.215, 0.00255198/step, 0.000141777 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127600 581.6955 1712.5637 1865.7746 105.7716 -221875.8722 19881.8472 107.8551 0.0000 30835.2039 -166785.1605 266.9427 -197620.3644 -166701.7636 267.2989 5.8551 40.7132 548792.6431 33.1805 33.1079 PRESSURE: 127640 109.588 -85.9537 115.463 -79.6941 -126.657 -29.9788 -24.8602 11.9224 -127.753 GPRESSURE: 127640 140.928 -84.8907 92.831 -160.775 -153.58 -28.6856 -19.3969 14.925 -27.9185 PRESSAVG: 127640 -60.292 -42.5077 71.8401 -25.3311 114.87 -8.20646 -2.74242 -4.17463 -61.4482 GPRESSAVG: 127640 -59.9826 -43.301 74.5015 -23.4153 114.406 -0.880889 -1.26128 -2.94013 -60.3526 TIMING: 127640 CPU: 334.317, 0.00253903/step Wall: 334.317, 0.00253903/step, 0.000112846 hours remaining, 205.347656 MB of memory in use. ENERGY: 127640 602.2957 1751.2689 1868.1915 103.3021 -221716.6579 19722.4865 107.4611 0.0000 30762.6818 -166798.9702 266.3149 -197561.6520 -166709.3702 267.0962 -48.2740 -13.5234 549080.0734 -2.2902 -1.9764 PRESSURE: 127680 -44.1051 29.3587 152.063 -21.6277 -22.6722 -36.7307 -2.77963 -2.20556 -99.2228 GPRESSURE: 127680 -63.5367 43.1883 179.45 -63.8083 71.091 13.5573 -11.9114 -58.159 -69.1119 PRESSAVG: 127680 50.5006 -83.4629 213.482 -94.6423 -41.7478 16.5658 54.8121 60.5348 -5.79629 GPRESSAVG: 127680 46.8628 -81.1389 204.563 -103.75 -32.1956 13.1903 51.3181 65.8162 -12.2618 TIMING: 127680 CPU: 334.418, 0.00254662/step Wall: 334.418, 0.00254662/step, 8.48872e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 127680 621.6107 1653.1680 1886.7210 103.6518 -221815.8710 19855.1810 108.2716 0.0000 30831.8257 -166755.4413 266.9135 -197587.2670 -166665.9416 266.7966 -55.3334 -20.5192 548165.2029 0.9855 0.8018 PRESSURE: 127720 -133.954 101.968 168.775 -13.5257 267.88 30.0776 89.5389 10.043 -135.14 GPRESSURE: 127720 -131.243 63.7369 217.494 -28.0149 271.854 -4.12644 81.2904 62.981 -26.1158 PRESSAVG: 127720 -66.9004 18.3732 123.504 -82.3989 18.2163 -19.6792 9.84282 -16.7537 -4.63038 GPRESSAVG: 127720 -64.8973 8.86292 132.591 -74.6401 17.1864 -26.4348 20.6914 -21.1985 -3.98831 TIMING: 127720 CPU: 334.521, 0.00255948/step Wall: 334.521, 0.00255948/step, 5.68773e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 127720 591.4908 1670.2834 1879.1878 100.1746 -221816.2237 19806.4450 100.9276 0.0000 31013.0469 -166654.6676 268.4823 -197667.7146 -166563.3194 267.7144 -0.4046 38.1650 548692.4221 -17.7715 -17.2331 PRESSURE: 127760 64.2214 82.5318 40.3162 75.3821 -150.969 -149.474 20.8942 -153.421 171.227 GPRESSURE: 127760 122.423 101.606 33.8295 78.7497 -130.952 -92.8614 36.8924 -134.782 200.443 PRESSAVG: 127760 8.77728 34.1117 129.29 -14.6906 118.826 -115.757 85.6801 -131.316 -79.4129 GPRESSAVG: 127760 8.79824 37.5046 132.583 -9.72724 116.865 -111.444 80.946 -143.468 -77.4531 TIMING: 127760 CPU: 334.623, 0.00255945/step Wall: 334.623, 0.00255945/step, 2.84383e-05 hours remaining, 205.347656 MB of memory in use. ENERGY: 127760 572.9477 1716.2637 1862.4339 95.4445 -221856.8071 19888.0632 106.4736 0.0000 31015.1533 -166600.0271 268.5006 -197615.1805 -166510.9940 268.1899 28.1597 63.9712 548480.4811 16.0634 16.0701 PRESSURE: 127800 -93.3134 85.1781 -84.7482 198.673 -43.9678 -188.772 -8.21696 -148.012 -78.5247 GPRESSURE: 127800 -16.0568 88.6499 -97.4812 266.067 -42.8349 -139.057 48.3719 -122.552 -41.5028 PRESSAVG: 127800 42.4737 147.353 63.5242 195.294 -131.074 -81.081 84.4365 -60.1894 19.8558 GPRESSAVG: 127800 42.763 155.525 59.5182 182.439 -129.702 -77.5479 94.9171 -48.079 17.523 TIMING: 127800 CPU: 334.725, 0.00253559/step Wall: 334.725, 0.00253559/step, 0 hours remaining, 205.347656 MB of memory in use. ENERGY: 127800 553.5216 1730.4205 1864.6760 88.9380 -221486.0043 19513.1702 113.6473 0.0000 31020.3846 -166601.2460 268.5459 -197621.6306 -166503.8790 267.9549 -71.9353 -33.4648 548429.1711 -22.9149 -23.1385 TCL: Setting parameter langevintemp to 272 TCL: Setting parameter langevinpistontemp to 272 TCL: Running for 600 steps PRESSURE: 127800 -94.2746 87.5994 -84.9512 201.094 -40.5863 -186.753 -8.41988 -145.993 -81.1233 GPRESSURE: 127800 -15.8597 88.6196 -97.6461 266.036 -41.3656 -139.643 48.207 -123.139 -41.18 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 127800 553.5216 1730.4205 1864.6760 88.9380 -221486.0043 19513.1703 113.6473 0.0000 31019.4599 -166602.1707 268.5378 -197621.6306 -166512.8487 268.5378 -71.9948 -32.8018 548429.1711 -71.9948 -32.8018 PRESSURE: 127840 -337.136 126.368 -35.8163 299.557 -284.823 -27.0165 142.812 33.8944 -260.666 GPRESSURE: 127840 -285.836 140.4 -72.8906 252.332 -244.735 -73.3167 150.641 -20.8791 -241.6 PRESSAVG: 127840 -11.1854 -0.910653 -10.0904 143.358 37.5724 -18.4934 119.217 21.6711 23.7503 GPRESSAVG: 127840 -11.1978 2.92999 -18.171 144.339 34.6749 -24.754 115.54 27.5679 26.8772 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127840 CPU: 334.833, 0.00255722/step Wall: 334.833, 0.00255722/step, 0.00039779 hours remaining, 205.347656 MB of memory in use. ENERGY: 127840 608.5828 1723.9109 1882.3388 102.5584 -221497.9183 19508.2555 116.0618 0.0000 30986.2990 -166569.9112 268.2508 -197556.2102 -166488.0678 267.9154 -294.2082 -257.3904 548950.1043 16.7124 16.7847 PRESSURE: 127880 176.22 -196.592 -158.986 -27.8034 -110.014 -267.797 57.5806 -147.97 247.601 GPRESSURE: 127880 217.748 -245.237 -58.8269 64.0889 -50.6989 -359.553 22.4798 -64.0342 255.138 PRESSAVG: 127880 -48.5875 3.79127 -62.6298 182.379 -86.9753 -154.576 144.269 -52.053 122.013 GPRESSAVG: 127880 -46.6201 0.28729 -56.5497 191.896 -88.0182 -158.016 131.826 -48.7826 119.945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127880 CPU: 334.936, 0.00257369/step Wall: 334.936, 0.00257369/step, 0.000371755 hours remaining, 205.347656 MB of memory in use. ENERGY: 127880 576.0084 1727.4151 1853.0447 101.6632 -222110.7260 19984.6299 123.1085 0.0000 31190.4217 -166554.4345 270.0179 -197744.8562 -166470.4092 269.1419 104.6021 140.7292 547857.6447 -4.5166 -4.8979 PRESSURE: 127920 76.0636 92.5565 -11.6277 184.986 64.8779 -43.8535 206.207 15.0204 -137.269 GPRESSURE: 127920 158.926 38.1527 32.1603 204.947 78.0982 -88.2407 173.745 20.1974 -126.858 PRESSAVG: 127920 54.8829 -8.39044 -98.818 127.536 -57.0362 -131.775 124.727 -37.0358 85.7375 GPRESSAVG: 127920 58.0139 -19.08 -86.5043 129.565 -61.8071 -131.207 130.142 -40.4989 88.352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127920 CPU: 335.038, 0.00256523/step Wall: 335.038, 0.00256524/step, 0.000342031 hours remaining, 205.347656 MB of memory in use. ENERGY: 127920 568.1160 1752.0304 1880.3925 93.2037 -221716.7851 19765.0682 110.8362 0.0000 31060.0135 -166487.1246 268.8889 -197547.1381 -166400.1952 268.4002 1.2243 36.7220 548389.2393 27.8614 28.1862 PRESSURE: 127960 377.59 -102.055 -159.406 -136.467 -2.49409 41.9222 -89.0577 8.40414 -98.8413 GPRESSURE: 127960 358.275 -138.705 -89.7362 -126.734 58.7389 -102.954 -126.013 112.267 -51.0229 PRESSAVG: 127960 97.1529 30.3961 -81.3834 65.4753 -29.0567 1.69636 63.7516 3.57322 -58.1001 GPRESSAVG: 127960 91.2205 40.0048 -76.3867 60.9088 -24.1185 4.22702 55.2308 6.67285 -58.183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127960 CPU: 335.141, 0.00256045/step Wall: 335.141, 0.00256045/step, 0.000312944 hours remaining, 205.347656 MB of memory in use. ENERGY: 127960 573.1148 1746.4108 1870.6522 97.0435 -221822.8824 19983.9872 103.8191 0.0000 30891.2680 -166556.5867 267.4281 -197447.8548 -166471.1596 267.7390 92.0850 121.9969 548598.5685 3.3320 2.9730 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: 128000 -237.846 -41.554 12.3098 -205.956 -320.274 125.836 -34.6095 75.9011 7.03338 GPRESSURE: 128000 -178.605 36.9489 -45.5989 -272.708 -332.8 193.801 -64.1187 102.397 80.4679 PRESSAVG: 128000 -50.1479 26.3226 19.9406 -90.7481 -13.6929 -34.5982 33.88 -69.6726 -60.5219 GPRESSAVG: 128000 -48.3351 28.2454 4.99113 -96.8402 -8.45453 -32.7065 52.4359 -83.1133 -66.755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128000 CPU: 335.261, 0.00301133/step Wall: 335.261, 0.00301133/step, 0.000334592 hours remaining, 205.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128000 543.7403 1725.5801 1851.5143 103.0669 -221360.2139 19552.6721 109.2418 0.0000 31007.7259 -166466.6725 268.4363 -197474.3984 -166379.1733 267.5127 -183.6955 -143.6456 550358.9153 -41.4543 -41.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 PRESSURE: 128040 -25.2556 221.669 107.351 69.3065 247.119 201.452 -66.17 132.468 22.3539 GPRESSURE: 128040 31.2398 191.073 84.7875 82.1697 249.574 217.47 -70.4765 118.855 50.2012 PRESSAVG: 128040 -65.3562 158.478 64.2814 -9.83254 -1.34958 118.486 -61.1065 53.4683 62.2166 GPRESSAVG: 128040 -71.2163 160.811 69.3801 -10.0712 -1.68064 119.987 -65.2537 59.4247 68.4106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128040 CPU: 335.367, 0.00263106/step Wall: 335.367, 0.00263106/step, 0.000263106 hours remaining, 205.472656 MB of memory in use. ENERGY: 128040 547.3560 1741.1669 1893.9820 88.4360 -221898.9394 20010.4103 114.4687 0.0000 31035.7883 -166467.3312 268.6792 -197503.1195 -166381.6873 267.2665 81.4058 110.3384 549238.2214 -1.4964 -1.4955 PRESSURE: 128080 -368.031 182.176 44.1837 57.4911 104.605 150.292 -69.3256 58.4796 56.6714 GPRESSURE: 128080 -293.484 159.439 0.988206 51.7967 164.423 207.759 -105.541 45.622 27.5687 PRESSAVG: 128080 -141.411 215.974 -4.63728 70.496 74.5229 130.132 -166.722 53.0337 12.8974 GPRESSAVG: 128080 -136.458 211.354 -9.39378 78.0136 69.6761 126.723 -179.484 57.4921 13.86 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128080 CPU: 335.469, 0.00256593/step Wall: 335.469, 0.00256593/step, 0.000228083 hours remaining, 205.472656 MB of memory in use. ENERGY: 128080 575.5044 1666.0829 1871.7510 85.4793 -221677.9136 19951.2392 107.7868 0.0000 30991.2645 -166428.8056 268.2938 -197420.0702 -166343.3676 267.4558 -68.9181 -33.8308 549605.0856 -17.9971 -17.6408 LDB: ============= START OF LOAD BALANCING ============== 339.047 LDB: ============== END OF LOAD BALANCING =============== 339.047 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 339.049 PRESSURE: 128120 -128.496 219.259 -81.4869 175.816 175.366 -126.471 -101.937 -199.687 76.4814 GPRESSURE: 128120 -65.6807 136.81 -54.5755 162.086 192.121 -190.438 -118.345 -147.807 93.2645 PRESSAVG: 128120 -54.0966 147.182 -34.7178 60.2359 85.1035 37.4801 -101.54 -39.7795 -0.52781 GPRESSAVG: 128120 -57.8989 141.17 -43.0851 56.9224 85.2299 30.5327 -94.1378 -42.4114 2.94014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128120 CPU: 335.575, 0.00264263/step Wall: 335.575, 0.00264262/step, 0.000205537 hours remaining, 204.632812 MB of memory in use. ENERGY: 128120 600.0722 1682.5820 1857.9897 89.8729 -221866.4525 20082.1360 100.7881 0.0000 31005.1097 -166447.9019 268.4136 -197453.0116 -166366.8165 268.8221 41.1170 73.2350 549654.5900 10.1597 10.0904 PRESSURE: 128160 -34.7217 132.949 -2.56045 144.814 -29.6714 15.1452 68.8074 -19.1313 -202.891 GPRESSURE: 128160 -4.77848 249.505 11.6068 58.2162 8.81789 -5.26696 25.7209 -79.2534 -175.227 PRESSAVG: 128160 5.17798 78.3979 -25.0058 63.3658 -30.811 37.1429 1.76304 -20.18 -88.6487 GPRESSAVG: 128160 8.96821 87.7756 -19.1938 61.7899 -29.0762 46.9316 4.91166 -18.9268 -94.5775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128160 CPU: 335.678, 0.00256942/step Wall: 335.678, 0.00256942/step, 0.000171295 hours remaining, 204.632812 MB of memory in use. ENERGY: 128160 553.9335 1751.6193 1867.2033 90.8143 -221601.0994 19820.7057 96.7449 0.0000 30944.6527 -166475.4258 267.8902 -197420.0785 -166389.0220 268.4055 -89.0947 -57.0624 550198.6649 -38.0939 -38.2285 LDB: ============= START OF LOAD BALANCING ============== 339.307 LDB: Largest compute 5788 load 0.018274 is 15.3% of average load 0.119624 LDB: Average compute 0.001359 is 1.1% of average load 0.119624 LDB: TIME 339.31 LOAD: AVG 0.119624 MAX 0.170136 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 204.633 MB LDB: TIME 339.31 LOAD: AVG 0.119624 MAX 0.170136 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: TIME 339.311 LOAD: AVG 0.119624 MAX 0.170136 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: ============== END OF LOAD BALANCING =============== 339.313 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 339.317 PRESSURE: 128200 -267.752 114.45 -244.163 113.957 -189.17 91.5323 -118.684 117.384 54.5534 GPRESSURE: 128200 -218.258 181.779 -282.342 111.332 -240.869 202.809 -110.472 -16.4703 159.482 PRESSAVG: 128200 31.171 7.09214 -60.8563 13.0241 -49.0072 34.4629 50.6499 31.7707 96.5051 GPRESSAVG: 128200 27.5265 -4.07766 -55.5195 12.9078 -53.0677 33.799 41.2383 25.7056 104.128 TIMING: 128200 CPU: 335.793, 0.00287218/step Wall: 335.793, 0.00287218/step, 0.000159566 hours remaining, 206.167969 MB of memory in use. ENERGY: 128200 555.5455 1668.1057 1881.8769 100.6112 -221357.8501 19628.6014 105.1163 0.0000 30934.9055 -166483.0875 267.8059 -197417.9931 -166391.5865 268.9991 -134.1228 -99.8816 550600.7537 26.2230 26.1954 PRESSURE: 128240 64.8421 -2.44413 -101.825 -95.0921 -79.2316 73.8583 -29.1075 121.63 -46.2883 GPRESSURE: 128240 44.1894 -44.7923 -130.505 -124.935 19.1229 87.8549 -106.7 1.17281 -37.0739 PRESSAVG: 128240 23.0064 -73.5189 -122.856 -119.869 -105.539 50.7218 -30.3551 92.3008 26.3647 GPRESSAVG: 128240 24.3157 -68.5782 -127.987 -119.712 -102.61 54.0913 -19.6576 93.6309 21.7216 TIMING: 128240 CPU: 335.895, 0.00256033/step Wall: 335.895, 0.00256033/step, 0.000113792 hours remaining, 206.167969 MB of memory in use. ENERGY: 128240 609.7272 1710.9826 1868.6085 103.3761 -221641.5394 19842.5306 115.6893 0.0000 30971.4188 -166419.2063 268.1220 -197390.6251 -166335.1958 268.0808 -20.2259 8.7461 549926.7187 -18.7226 -18.8576 PRESSURE: 128280 162.334 -44.1087 -23.1373 -184.029 -162.174 6.52889 53.3561 48.1881 -93.1088 GPRESSURE: 128280 241.118 -35.8568 -91.8132 -198.051 -122.727 29.0376 107.262 -37.5797 -109.046 PRESSAVG: 128280 -22.5515 -1.57637 -87.1983 -125.367 86.0022 -37.7317 -6.22005 13.2351 -91.0265 GPRESSAVG: 128280 -21.7568 4.53307 -82.5347 -129.105 82.9849 -47.0874 -10.1396 17.5077 -90.0204 TIMING: 128280 CPU: 335.998, 0.00256966/step Wall: 335.998, 0.00256966/step, 8.56553e-05 hours remaining, 206.167969 MB of memory in use. ENERGY: 128280 558.5786 1710.1990 1843.4190 110.8207 -221865.1089 19928.4671 115.3326 0.0000 31215.2643 -166383.0276 270.2329 -197598.2919 -166293.1789 269.1983 -30.9829 3.1151 549835.3011 -9.1920 -9.5974 PRESSURE: 128320 -268.88 51.1209 -4.92444 -16.6636 280.619 158.285 72.493 170.205 150.602 GPRESSURE: 128320 -259.487 48.0572 -24.7093 -51.492 336.894 169.404 60.2546 153.92 173.132 PRESSAVG: 128320 -86.217 99.6807 -65.6316 1.04725 -3.37134 -32.807 10.0906 5.25514 88.5789 GPRESSAVG: 128320 -93.4036 90.4929 -70.2371 8.00708 2.13421 -15.0467 15.6801 -4.05383 90.0702 TIMING: 128320 CPU: 336.1, 0.00255221/step Wall: 336.1, 0.00255221/step, 5.67158e-05 hours remaining, 206.167969 MB of memory in use. ENERGY: 128320 566.1307 1759.5203 1869.6605 88.0785 -221792.9128 19991.9189 113.9248 0.0000 31036.6573 -166367.0219 268.6867 -197403.6791 -166286.3390 269.7682 54.1138 83.5132 549565.6079 -0.3365 -0.3997 PRESSURE: 128360 306.261 -41.184 -71.3025 -93.0745 -195.896 30.4403 -48.4168 -0.947914 -290.351 GPRESSURE: 128360 298.362 -79.543 -55.609 -125.472 -126.857 116.597 36.1074 -31.7669 -240.835 PRESSAVG: 128360 -32.8519 14.0038 6.73853 -43.7129 95.8 116.212 58.5097 103.525 -16.7035 GPRESSAVG: 128360 -30.9246 11.0651 15.3699 -40.2836 101.066 109.464 57.5104 109.207 -24.5009 TIMING: 128360 CPU: 336.202, 0.00254664/step Wall: 336.202, 0.00254664/step, 2.8296e-05 hours remaining, 206.167969 MB of memory in use. ENERGY: 128360 551.7162 1674.6575 1876.3436 108.8224 -221686.7296 19815.8233 113.3663 0.0000 31290.2799 -166255.7204 270.8824 -197546.0003 -166165.3075 269.0606 -59.9954 -23.1098 549462.4634 15.4149 15.2136 PRESSURE: 128400 -95.724 36.409 12.0944 15.1919 -117.766 -55.1573 -73.0158 -128.48 -47.1007 GPRESSURE: 128400 -44.8428 35.031 19.3096 11.4742 -62.0257 -25.069 -96.9202 -95.5303 -58.3642 PRESSAVG: 128400 53.9808 18.7756 17.5585 -13.1822 -28.1691 59.0058 -16.0546 2.4962 -90.7314 GPRESSAVG: 128400 57.6989 13.4028 9.06814 -9.59663 -35.313 61.3602 -13.9097 10.2234 -87.2242 TIMING: 128400 CPU: 336.303, 0.00254338/step Wall: 336.303, 0.00254338/step, 0 hours remaining, 206.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128400 578.4690 1676.1333 1863.6286 81.9344 -221682.4958 19734.7880 108.0928 0.0000 31339.9892 -166299.4607 271.3127 -197639.4499 -166211.3824 270.5797 -86.8637 -55.0776 550083.7816 -21.6399 -21.6127 TCL: Setting parameter langevintemp to 273 TCL: Setting parameter langevinpistontemp to 273 TCL: Running for 600 steps PRESSURE: 128400 -96.2311 35.2175 15.7012 14.0005 -118.353 -55.0699 -69.4091 -128.393 -49.8172 GPRESSURE: 128400 -44.555 35.7932 19.2949 12.2364 -62.4671 -25.0982 -96.935 -95.5595 -58.6216 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 578.4690 1676.1333 1863.6286 81.9344 -221682.4968 19734.7880 108.0928 0.0000 31339.0517 -166300.3991 271.3046 -197639.4508 -166211.6059 271.3046 -88.1338 -55.2146 550083.7816 -88.1338 -55.2146 PRESSURE: 128440 39.7897 -41.2922 -68.7571 -99.1372 -108.343 4.96059 -129.934 -91.4999 183.494 GPRESSURE: 128440 100.2 -95.7804 -36.3545 -166.789 -78.8422 -29.0422 -77.3272 -27.2429 197.919 PRESSAVG: 128440 -109.095 -55.619 -68.1096 -101.137 -33.5193 49.0476 -140.606 -31.308 116.262 GPRESSAVG: 128440 -108.005 -48.4849 -63.8186 -112.082 -34.6556 53.1696 -150.594 -42.2445 116.754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128440 CPU: 336.412, 0.00257091/step Wall: 336.412, 0.00257091/step, 0.000399919 hours remaining, 206.167969 MB of memory in use. ENERGY: 128440 559.0492 1739.9103 1893.3008 108.7335 -221563.8183 19931.2940 115.1441 0.0000 30964.1258 -166252.2607 268.0588 -197216.3864 -166169.7138 270.1246 38.3135 73.0922 550017.7697 -8.7839 -8.6357 PRESSURE: 128480 -124.268 115.972 -204.563 28.3654 -241.8 -6.74477 -244.589 -81.6979 -368.058 GPRESSURE: 128480 -98.5485 120.343 -187.978 89.7209 -172.123 -29.9066 -207.846 -91.2735 -362.6 PRESSAVG: 128480 63.3749 40.5271 -27.6584 -38.3477 44.4501 23.5127 -76.3671 -67.5718 -56.7823 GPRESSAVG: 128480 64.7006 55.1016 -25.564 -42.9211 41.7736 16.2287 -64.4755 -63.2212 -55.7005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128480 CPU: 336.515, 0.00256339/step Wall: 336.515, 0.00256339/step, 0.000370267 hours remaining, 206.167969 MB of memory in use. ENERGY: 128480 573.5504 1679.4416 1864.5454 98.9829 -221275.3697 19549.0645 115.7229 0.0000 31217.5821 -166176.4798 270.2530 -197394.0619 -166086.8481 269.9102 -244.7088 -211.0904 550686.7437 17.0142 16.9245 PRESSURE: 128520 -39.3415 99.8792 27.9162 -4.66437 5.97045 -64.7631 -57.646 -139.287 -191.288 GPRESSURE: 128520 -74.3781 71.5665 59.3859 -14.1273 64.5097 -68.1715 -122.896 -120.514 -114.088 PRESSAVG: 128520 -10.2259 69.8057 -153.978 -31.228 52.8569 -3.40678 -202.58 -62.1606 -38.2782 GPRESSAVG: 128520 -10.8743 65.621 -156.676 -30.5273 58.0835 -4.51244 -202.35 -63.5128 -41.7167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128520 CPU: 336.617, 0.00255808/step Wall: 336.617, 0.00255808/step, 0.000341078 hours remaining, 206.167969 MB of memory in use. ENERGY: 128520 578.9953 1714.9500 1888.9507 96.8902 -221384.7634 19775.8004 112.0841 0.0000 31033.4411 -166183.6517 268.6589 -197217.0928 -166094.6511 269.9187 -74.8863 -41.3188 550407.8366 1.4510 1.8308 PRESSURE: 128560 83.4678 121.055 80.3819 163.701 125.451 210.808 -80.3746 163.163 -160.826 GPRESSURE: 128560 100.674 58.5027 87.5037 146.177 134.1 202.026 -157.617 174.407 -81.2238 PRESSAVG: 128560 54.5425 37.726 60.9189 11.9782 37.7524 7.43219 -70.4535 -63.9229 -182.683 GPRESSAVG: 128560 49.5367 42.307 60.3474 21.2572 40.6366 11.0591 -83.5825 -62.1575 -180.499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128560 CPU: 336.72, 0.00256941/step Wall: 336.72, 0.00256941/step, 0.000314039 hours remaining, 206.167969 MB of memory in use. ENERGY: 128560 589.9336 1704.8646 1870.6137 102.2689 -221609.7347 19705.4066 106.7832 0.0000 31316.1908 -166213.6733 271.1067 -197529.8641 -166123.6065 269.4577 16.0309 51.1835 549167.1659 -30.1293 -30.1087 PRESSURE: 128600 94.0574 -143.107 255.016 -3.57597 -96.2102 23.252 109.446 66.0629 28.2355 GPRESSURE: 128600 104.24 -191.175 158.624 -19.4888 -101.28 48.3438 73.052 -28.1493 111.015 PRESSAVG: 128600 165.131 -141.566 153.544 -42.2954 42.8288 59.433 -19.7891 56.0271 -66.1396 GPRESSAVG: 128600 171.872 -150.618 160.301 -42.2033 34.1081 57.7598 -22.2321 56.5474 -64.319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128600 CPU: 336.822, 0.00256415/step Wall: 336.822, 0.00256415/step, 0.000284905 hours remaining, 206.167969 MB of memory in use. ENERGY: 128600 606.8699 1789.9449 1877.4158 94.6290 -221591.8719 19870.6123 110.3917 0.0000 31055.7203 -166186.2879 268.8518 -197242.0082 -166106.6728 270.2268 8.6942 37.9913 549674.7762 47.2734 47.2204 PRESSURE: 128640 -40.0312 22.3903 0.828761 206.196 177.443 217.329 -95.8793 287.041 20.6329 GPRESSURE: 128640 32.8974 55.6433 44.7693 92.6218 182.662 216.983 -97.6776 225.901 36.9981 PRESSAVG: 128640 -29.1736 -45.753 129.262 125.151 -20.5353 -56.4214 21.975 12.8096 41.221 GPRESSAVG: 128640 -28.5723 -40.4975 119.046 115.888 -19.4725 -58.9108 30.9693 18.0178 38.2423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128640 CPU: 336.925, 0.00256592/step Wall: 336.925, 0.00256592/step, 0.000256592 hours remaining, 206.167969 MB of memory in use. ENERGY: 128640 577.9124 1704.4971 1878.0763 89.7179 -221633.4284 20159.5953 116.0003 0.0000 30896.7000 -166210.9291 267.4751 -197107.6291 -166121.7869 268.8931 52.6814 84.1858 550354.3123 -2.8293 -3.2675 PRESSURE: 128680 -359.582 -52.4016 85.368 75.2899 -50.7544 39.7407 44.2747 86.5993 -101.665 GPRESSURE: 128680 -353.895 -28.483 110.785 -15.5319 32.7969 68.299 78.0664 40.2838 -82.3385 PRESSAVG: 128680 -55.4489 -18.9112 102.17 147.467 122.248 36.348 22.2051 91.6033 -28.0685 GPRESSAVG: 128680 -57.9853 -27 102.328 146.337 128.035 39.9755 19.9865 91.5024 -31.7596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128680 CPU: 337.027, 0.00256546/step Wall: 337.027, 0.00256546/step, 0.000228041 hours remaining, 206.167969 MB of memory in use. ENERGY: 128680 570.7810 1724.2186 1877.0362 109.0554 -221081.5052 19581.8012 102.9031 0.0000 30996.2800 -166119.4296 268.3372 -197115.7097 -166029.6844 268.5686 -170.6671 -134.4789 551040.0060 12.9102 12.7633 PRESSURE: 128720 56.4625 -36.3429 74.1938 29.7058 -43.2177 -9.64851 61.885 -12.1301 18.3439 GPRESSURE: 128720 59.6989 -17.8574 152.193 35.7586 -18.4095 34.8494 -41.8694 -33.314 86.7456 PRESSAVG: 128720 -48.8323 -47.8342 59.6535 50.9452 -24.5004 -17.2971 42.18 2.55429 58.5068 GPRESSAVG: 128720 -55.234 -43.5079 69.377 59.4669 -25.5201 -16.0975 41.0812 -1.56942 65.0341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128720 CPU: 337.13, 0.00256548/step Wall: 337.13, 0.00256548/step, 0.000199538 hours remaining, 206.167969 MB of memory in use. ENERGY: 128720 559.0976 1750.9525 1881.4530 104.0977 -221575.1092 19939.2351 108.0409 0.0000 31087.7523 -166144.4801 269.1291 -197232.2324 -166054.6847 268.8323 10.5296 42.6783 551195.2023 -4.9420 -5.2400 PRESSURE: 128760 -103.003 -85.3669 -53.6771 -157.943 246.222 -25.0274 -63.8656 -89.255 219.488 GPRESSURE: 128760 -44.1443 -50.8141 -11.535 -219.381 269.681 89.4631 -38.7095 -98.9276 231.147 PRESSAVG: 128760 6.12418 -37.8202 35.4956 -43.5794 -5.02745 19.7588 33.383 -17.4961 -15.9286 GPRESSAVG: 128760 8.57597 -35.8749 36.4435 -41.7575 -6.13606 24.6119 28.2099 -14.9191 -17.6461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128760 CPU: 337.233, 0.00256556/step Wall: 337.233, 0.00256556/step, 0.000171037 hours remaining, 206.167969 MB of memory in use. ENERGY: 128760 566.6864 1683.7004 1886.5734 95.7982 -221534.3710 19965.1661 111.9742 0.0000 31011.0042 -166213.4680 268.4646 -197224.4722 -166135.1857 268.8552 120.9023 152.2279 551103.7081 -4.9439 -5.0687 PRESSURE: 128800 61.6585 56.9284 26.6184 -14.3167 142.161 -6.2097 -45.6813 -6.6947 9.07214 GPRESSURE: 128800 115.176 106.057 19.333 -72.8424 165.702 36.6032 -11.6309 13.7021 28.7399 PRESSAVG: 128800 -59.1448 -108.53 -9.23429 -198.776 101.379 23.3406 -58.7885 -11.8449 -8.50622 GPRESSAVG: 128800 -54.901 -114.426 -10.1796 -203.568 97.3706 10.3219 -58.7401 -14.8591 -9.09419 TIMING: 128800 CPU: 337.335, 0.00256868/step Wall: 337.335, 0.00256868/step, 0.000142704 hours remaining, 206.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128800 597.8074 1752.0968 1863.6587 98.6966 -221970.6635 20146.3401 110.5641 0.0000 31154.0782 -166247.4216 269.7032 -197401.4999 -166157.5656 269.5429 70.9639 103.2061 551026.7900 11.2426 11.1251 PRESSURE: 128840 -153.089 -91.0863 27.6486 -170.997 3.69297 232.773 -17.3419 254.988 -284.342 GPRESSURE: 128840 -163.012 -113.667 60.5192 -223.607 53.8283 272.214 3.89049 298.672 -226.265 PRESSAVG: 128840 0.508893 -51.3963 -62.0259 -131.394 20.6972 82.7069 -127.178 96.9753 -14.7554 GPRESSAVG: 128840 5.91158 -49.5037 -62.409 -135.854 18.3098 97.2326 -132.189 92.2006 -16.9853 TIMING: 128840 CPU: 337.438, 0.00255521/step Wall: 337.438, 0.00255521/step, 0.000113565 hours remaining, 206.167969 MB of memory in use. ENERGY: 128840 581.0335 1702.9277 1879.6628 91.9471 -221387.8269 19795.3044 111.6470 0.0000 30999.7091 -166225.5953 268.3669 -197225.3044 -166133.3060 269.1521 -144.5794 -111.8161 551920.6248 2.1502 2.4120 PRESSURE: 128880 116.891 -80.5933 -40.0503 -112.85 -242.46 -214.805 -21.1461 -191.716 -86.4889 GPRESSURE: 128880 183.038 -96.1579 -38.8487 -189.205 -206.305 -216.021 -5.20965 -125.722 -83.0419 PRESSAVG: 128880 208.12 -102.628 49.5055 -159.153 -45.2493 35.3395 30.7537 53.7807 -85.8694 GPRESSAVG: 128880 205.364 -93.019 44.7724 -154.227 -42.9542 23.6281 38.9986 63.9608 -85.4945 TIMING: 128880 CPU: 337.54, 0.00256007/step Wall: 337.54, 0.00256008/step, 8.53358e-05 hours remaining, 206.167969 MB of memory in use. ENERGY: 128880 614.9223 1699.0582 1883.8154 85.6012 -221437.4751 19984.3898 107.9727 0.0000 30791.0586 -166270.6570 266.5606 -197061.7155 -166191.7789 268.5527 -70.6861 -35.4361 551397.3336 25.6672 25.6384 PRESSURE: 128920 -14.5301 -12.6889 -125.008 23.3749 34.7937 -213.291 -67.6036 -199.472 -95.0778 GPRESSURE: 128920 8.6583 -9.27561 -144.127 2.33581 42.0204 -168.386 82.2051 -100.364 -23.2369 PRESSAVG: 128920 18.3102 -70.8109 -2.46109 -54.164 -94.6463 -126.457 27.7118 -106.328 -45.1245 GPRESSAVG: 128920 11.0259 -76.6364 -12.7663 -54.0156 -86.66 -121.275 38.5558 -115.276 -46.258 TIMING: 128920 CPU: 337.642, 0.00255593/step Wall: 337.642, 0.00255593/step, 5.67985e-05 hours remaining, 206.167969 MB of memory in use. ENERGY: 128920 591.1804 1753.5711 1850.4109 106.3789 -221223.7853 19667.5959 113.2286 0.0000 30931.9591 -166209.4605 267.7803 -197141.4196 -166126.4294 268.3824 -24.9381 9.1473 551714.4228 -40.4868 -40.6307 PRESSURE: 128960 -140.566 -68.5624 -5.57753 -67.582 -384.721 -14.0245 89.8653 5.52994 -103.75 GPRESSURE: 128960 -141.052 -35.9159 -65.6806 -35.2746 -372.89 -69.4558 56.3142 68.8651 -26.4094 PRESSAVG: 128960 115.735 -42.3987 -71.1417 -11.7981 -118.266 -105.135 13.509 -88.9762 -122.457 GPRESSAVG: 128960 117.552 -41.2975 -64.547 -7.85541 -121.475 -112.24 6.70528 -85.5887 -120.981 TIMING: 128960 CPU: 337.745, 0.00255651/step Wall: 337.745, 0.00255651/step, 2.84056e-05 hours remaining, 206.167969 MB of memory in use. ENERGY: 128960 573.2521 1755.2515 1870.5581 91.7491 -221139.1782 19452.4520 108.2322 0.0000 31124.7843 -166162.8990 269.4496 -197287.6833 -166072.4776 269.3986 -209.6790 -180.1172 550867.2073 -41.6626 -41.6350 PRESSURE: 129000 135.883 -19.7904 -25.9154 -96.7936 -80.0374 -169.965 100.545 -155.229 57.7174 GPRESSURE: 129000 143.758 -50.8731 -8.4851 -125.914 -60.4598 -45.8519 84.2114 -202.523 129.707 PRESSAVG: 129000 49.3881 -119.183 -28.3207 -164.887 -148.091 -82.5339 77.6857 -72.8667 114.665 GPRESSAVG: 129000 49.8052 -117.223 -20.3206 -163.337 -151.451 -65.3174 74.7277 -78.4556 118.164 TIMING: 129000 CPU: 337.848, 0.00258155/step Wall: 337.848, 0.00258155/step, 0 hours remaining, 206.167969 MB of memory in use. ENERGY: 129000 596.5187 1721.9126 1861.2664 87.1375 -221257.9536 19784.7185 110.3118 0.0000 30980.6392 -166115.4488 268.2018 -197096.0880 -166040.6355 269.0147 37.8542 71.0015 549363.5583 5.3206 5.5059 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 132.258 -18.4169 -24.0182 -95.4198 -83.6239 -170.378 102.442 -155.642 58.6148 GPRESSURE: 129000 143.269 -51.2013 -8.33318 -126.242 -61.0236 -46.347 84.3635 -203.019 128.813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 129000 596.5187 1721.9126 1861.2664 87.1375 -221257.9533 19784.7185 110.3118 0.0000 30979.7033 -166116.3843 268.1937 -197096.0877 -166034.9232 268.1937 35.7496 70.3528 549363.5583 35.7496 70.3528 PRESSURE: 129040 -237.644 68.6857 -111.654 47.3057 -98.9043 96.3998 -41.73 161.378 -101.646 GPRESSURE: 129040 -179.791 61.2223 -64.0113 53.4002 -82.8266 71.7504 -109.45 155.225 -84.8992 PRESSAVG: 129040 -22.3723 9.54778 1.23917 -55.8978 -151.716 -88.7794 111.395 -51.7259 76.2411 GPRESSAVG: 129040 -25.3699 2.77808 7.74992 -59.588 -144.233 -98.991 111.448 -51.5301 70.2711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129040 CPU: 337.993, 0.00256295/step Wall: 337.993, 0.00256295/step, 0.00039868 hours remaining, 206.292969 MB of memory in use. ENERGY: 129040 577.9157 1715.4503 1865.9706 95.3589 -221420.9811 19696.1443 110.5010 0.0000 31245.2242 -166114.4163 270.4923 -197359.6404 -166039.3806 269.8982 -146.0648 -115.8390 549659.2320 -32.6156 -33.1106 PRESSURE: 129080 353.374 -26.6802 -192.999 15.5716 188.829 -89.2845 -199.98 7.54853 90.913 GPRESSURE: 129080 368.779 -27.8251 -92.6771 -37.6274 205.399 -117.15 -204.832 32.6578 165.404 PRESSAVG: 129080 -22.9125 -21.2387 -80.0424 -12.7066 16.5146 -122.072 -49.3047 -28.5463 35.7692 GPRESSAVG: 129080 -26.0001 -19.7992 -85.7972 -9.80659 9.54116 -114.547 -47.3162 -27.3769 45.5921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129080 CPU: 338.096, 0.00255832/step Wall: 338.096, 0.00255832/step, 0.000369535 hours remaining, 206.292969 MB of memory in use. ENERGY: 129080 591.2925 1711.7739 1871.7256 89.0612 -221583.7900 20173.7179 105.2738 0.0000 31005.9223 -166035.0228 268.4207 -197040.9451 -165942.7943 268.7631 211.0389 246.5272 548641.7299 9.7904 9.7111 PRESSURE: 129120 -395.251 -163.108 -104.485 -58.7051 -192.928 29.0716 -131.167 78.9303 36.2702 GPRESSURE: 129120 -336.411 -91.9435 -52.6021 -40.4276 -147.566 -9.41875 -126.727 141.074 22.217 PRESSAVG: 129120 -5.27293 -41.336 -76.3208 32.9971 -46.5102 -90.7718 -91.9033 -15.0477 12.9308 GPRESSAVG: 129120 3.89067 -34.1584 -76.3921 36.6218 -48.2931 -90.724 -95.1964 -12.8449 6.69347 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129120 CPU: 338.198, 0.00256689/step Wall: 338.198, 0.00256689/step, 0.000342252 hours remaining, 206.292969 MB of memory in use. ENERGY: 129120 548.0759 1676.6435 1859.1555 99.1774 -221181.0888 19526.1527 111.5122 0.0000 31287.2314 -166073.1402 270.8560 -197360.3716 -165977.0958 269.6889 -183.9695 -153.9202 549967.2262 -12.9508 -12.5696 PRESSURE: 129160 -121.385 55.6337 2.99376 177.615 -29.0992 61.6742 -30.3164 127.047 129.407 GPRESSURE: 129160 -71.7573 117.273 9.1683 230.955 -2.6372 117.807 3.13071 88.2327 154.156 PRESSAVG: 129160 -111.506 55.6169 -59.6775 180.979 -11.1191 73.8301 -83.8749 129.854 66.2577 GPRESSAVG: 129160 -111.915 66.4147 -72.0502 159.429 -14.5377 68.523 -83.8415 132.169 70.4226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129160 CPU: 338.301, 0.00255565/step Wall: 338.301, 0.00255565/step, 0.000312357 hours remaining, 206.292969 MB of memory in use. ENERGY: 129160 600.1708 1705.3352 1870.0965 93.1899 -221112.5114 19608.6174 102.5509 0.0000 31116.7783 -166015.7724 269.3803 -197132.5506 -165927.2811 269.6452 -7.0255 26.5872 549822.6283 -18.7893 -18.6767 PRESSURE: 129200 148.79 -224.272 -36.2265 -128.597 -105.493 74.8419 -114.528 123.02 127.347 GPRESSURE: 129200 186.807 -202.081 57.8507 -118.555 -25.9308 107.162 -150.98 96.9142 119.883 PRESSAVG: 129200 92.7952 -111.392 -12.1595 -7.51801 -86.338 81.1951 -80.7056 136.968 119.93 GPRESSAVG: 129200 91.4563 -124.829 -7.58777 2.74418 -83.5452 83.1397 -79.8965 137.396 118.175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129200 CPU: 338.403, 0.00255016/step Wall: 338.403, 0.00255016/step, 0.000283351 hours remaining, 206.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 129200 593.1895 1715.2579 1857.7573 87.9873 -221081.7383 19870.6388 104.4687 0.0000 30849.3596 -166003.0791 267.0653 -196852.4387 -165918.8793 269.3704 56.8815 93.5867 549978.5545 42.1290 42.0287 PRESSURE: 129240 -150.224 25.7922 150.595 10.2727 -286.905 -21.4329 -6.85055 9.22268 -99.9057 GPRESSURE: 129240 -110.48 15.0624 145.805 69.2621 -231.309 -18.9782 -17.4255 61.0708 -105.803 PRESSAVG: 129240 133.773 -192.773 81.9025 -153.123 -45.3214 27.4903 -32.6957 72.0635 27.9791 GPRESSAVG: 129240 134.592 -187.431 83.6087 -151.868 -40.1922 23.7308 -27.7738 70.4309 22.7149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129240 CPU: 338.505, 0.00255409/step Wall: 338.505, 0.00255409/step, 0.000255409 hours remaining, 206.292969 MB of memory in use. ENERGY: 129240 606.9771 1697.8896 1877.3372 91.7269 -221199.1642 19718.4851 107.9488 0.0000 31172.0938 -165926.7057 269.8592 -197098.7995 -165844.2858 270.2693 -179.0114 -149.1973 550492.8550 38.8103 39.0382 PRESSURE: 129280 -142.616 23.8799 -150.747 44.2356 -429.408 -38.64 -326.048 9.79399 57.2608 GPRESSURE: 129280 -68.8309 113.089 -149.597 56.6783 -402.003 -58.023 -309.826 -5.42035 53.6573 PRESSAVG: 129280 52.4382 -30.1414 -0.172187 -33.0482 -242.23 15.8183 -183.953 41.3816 155.947 GPRESSAVG: 129280 49.4962 -29.4859 6.65583 -40.6797 -246.423 16.6687 -196.295 51.2282 161.646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129280 CPU: 338.607, 0.00255921/step Wall: 338.607, 0.00255921/step, 0.000227486 hours remaining, 206.292969 MB of memory in use. ENERGY: 129280 579.4233 1729.3528 1865.7957 86.6837 -221107.6643 19588.1558 124.7983 0.0000 31187.8088 -165945.6458 269.9953 -197133.4546 -165860.2184 269.2170 -171.5875 -139.0588 550357.2893 -11.2816 -11.7604 PRESSURE: 129320 20.6827 -93.5568 -14.2279 -8.35246 -72.3257 48.466 -98.9037 112.151 -187.228 GPRESSURE: 129320 83.0697 -80.6843 -26.5155 45.2202 -27.3256 30.3103 -33.3863 132.766 -207.183 PRESSAVG: 129320 43.0112 20.5324 59.7611 77.0817 -105.502 -27.2126 -72.8089 36.4517 -71.4001 GPRESSAVG: 129320 46.6175 10.686 62.7517 85.6076 -106.714 -29.7606 -74.9322 30.0873 -75.1451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129320 CPU: 338.71, 0.00256756/step Wall: 338.71, 0.00256756/step, 0.000199699 hours remaining, 206.292969 MB of memory in use. ENERGY: 129320 587.3875 1697.9702 1867.5019 99.0547 -221144.0220 19735.1760 114.8408 0.0000 31113.4627 -165928.6282 269.3516 -197042.0909 -165842.1376 269.5140 -79.6236 -50.4796 550390.5085 -44.6303 -45.0805 PRESSURE: 129360 -60.1064 17.7363 21.9631 97.0774 -107.158 121.102 -6.17004 191.896 -179.711 GPRESSURE: 129360 -56.027 16.5777 -32.6543 73.0706 -74.1338 258.31 61.7271 74.7008 -114.371 PRESSAVG: 129360 -2.69685 -23.0644 15.692 60.206 45.5085 49.7878 -39.2987 120.885 -18.5395 GPRESSAVG: 129360 -5.78872 -25.6483 8.90093 62.0229 48.0325 54.3291 -27.8978 118.403 -17.2514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129360 CPU: 338.812, 0.00256375/step Wall: 338.812, 0.00256375/step, 0.000170917 hours remaining, 206.292969 MB of memory in use. ENERGY: 129360 590.9649 1728.0233 1873.0508 101.5067 -221029.9467 19551.5319 108.5489 0.0000 31093.1980 -165983.1222 269.1762 -197076.3202 -165891.0241 269.6035 -115.6587 -81.5105 549652.8838 8.0907 8.3308 PRESSURE: 129400 -74.7892 12.724 176.783 30.3444 14.4173 17.6495 149.544 74.8978 -34.1086 GPRESSURE: 129400 -49.9178 -74.3512 108.602 98.4261 45.7876 -15.5405 169.586 146.929 0.2707 PRESSAVG: 129400 -37.9292 -7.01402 -11.2209 48.3754 59.9385 91.4169 -40.4954 157.715 -14.2546 GPRESSAVG: 129400 -39.0589 -4.5014 -15.9135 49.7545 59.4251 86.5733 -37.9498 159.125 -11.1664 TIMING: 129400 CPU: 338.914, 0.00255133/step Wall: 338.914, 0.00255133/step, 0.00014174 hours remaining, 206.292969 MB of memory in use. ENERGY: 129400 605.3200 1669.6015 1850.2683 104.1990 -221039.1825 19514.3156 116.7785 0.0000 31204.1368 -165974.5627 270.1366 -197178.6995 -165893.0392 269.4640 -31.4935 -1.2865 549698.5412 2.5849 3.0666 PRESSURE: 129440 -410.325 116.194 -123.355 158.679 -333.622 138.503 -98.2198 126.121 65.4689 GPRESSURE: 129440 -383.219 54.0445 -18.1964 236.435 -235.678 163.075 -96.9921 66.6679 28.8469 PRESSAVG: 129440 -107.551 134.099 75.8219 157.681 28.9939 -22.6939 74.567 4.38632 34.9693 GPRESSAVG: 129440 -109.31 126.627 77.8147 160.837 28.675 -22.2694 68.6442 1.48449 37.1216 TIMING: 129440 CPU: 339.017, 0.00256772/step Wall: 339.017, 0.00256772/step, 0.000114121 hours remaining, 206.292969 MB of memory in use. ENERGY: 129440 592.6127 1746.0554 1852.1357 94.0025 -220768.3458 19429.4132 121.6130 0.0000 31042.4666 -165890.0466 268.7370 -196932.5132 -165801.8135 269.5680 -226.1593 -196.6832 550616.4086 -14.5293 -14.5045 PRESSURE: 129480 -276.699 317.437 178.878 243.357 -100.241 -107.919 244.791 -139.036 -348.828 GPRESSURE: 129480 -241.087 257.859 248.366 288.615 -85.6534 -89.6264 193.744 -49.96 -305.222 PRESSAVG: 129480 -80.7868 92.2967 63.9508 79.5987 116.129 85.3564 114.037 60.8111 46.0931 GPRESSAVG: 129480 -74.8132 99.4271 73.5407 71.1136 114.55 80.0999 108.522 66.2513 41.7235 TIMING: 129480 CPU: 339.12, 0.00257866/step Wall: 339.12, 0.00257866/step, 8.59553e-05 hours remaining, 206.292969 MB of memory in use. ENERGY: 129480 604.7703 1727.0007 1875.9401 110.1323 -221194.7948 19601.7791 120.7220 0.0000 31271.7964 -165882.6539 270.7223 -197154.4503 -165797.5862 270.0502 -241.9227 -210.6543 550446.1531 27.1452 27.1534 PRESSURE: 129520 -73.9707 143.515 -1.1165 -11.7452 -137.846 -44.6255 11.4682 -0.252863 -66.4123 GPRESSURE: 129520 -26.5994 65.1258 15.4316 19.8552 -93.9016 -110.068 -96.8499 53.3401 -53.0854 PRESSAVG: 129520 -3.8009 193.949 133.749 77.4093 -22.1076 -132.13 177.485 -140.375 31.9915 GPRESSAVG: 129520 -10.6911 189.046 123.549 80.4221 -19.5836 -132.559 188.903 -131.792 36.9463 TIMING: 129520 CPU: 339.223, 0.00257533/step Wall: 339.223, 0.00257533/step, 5.72295e-05 hours remaining, 206.292969 MB of memory in use. ENERGY: 129520 576.8392 1738.2406 1880.8441 90.7952 -221201.8004 19561.0965 111.8442 0.0000 31379.2145 -165862.9263 271.6523 -197242.1408 -165778.7240 271.0447 -92.7431 -57.8622 549594.3491 2.0277 2.2239 PRESSURE: 129560 -49.3394 77.1561 35.4448 -80.7831 -115.944 -251.577 32.3137 -148.243 -49.6904 GPRESSURE: 129560 -3.94075 78.8132 32.7239 -148.076 -74.5475 -217.845 -2.59722 -73.5131 -42.9604 PRESSAVG: 129560 56.7241 19.1103 8.8545 -141.454 -31.4994 -124.273 -3.31926 -48.3837 25.9773 GPRESSAVG: 129560 58.681 30.5142 16.8608 -148.811 -31.1706 -131.251 -10.782 -45.6518 22.6499 TIMING: 129560 CPU: 339.327, 0.00258811/step Wall: 339.327, 0.00258811/step, 2.87568e-05 hours remaining, 206.292969 MB of memory in use. ENERGY: 129560 592.3251 1661.7899 1890.8990 98.2341 -220943.3132 19658.3779 114.0912 0.0000 31108.3317 -165819.2644 269.3072 -196927.5961 -165732.0624 270.6366 -71.6581 -40.4829 549676.0058 17.0673 16.7201 PRESSURE: 129600 188.24 141.287 -102.799 -44.1029 -303.342 -288.987 -79.9855 -191.568 38.9349 GPRESSURE: 129600 246.843 169.646 -21.8771 -59.5394 -275.446 -282.725 -59.2185 -171.435 44.6819 PRESSAVG: 129600 32.0648 26.0018 -33.9118 -142.719 -145.94 -186.26 -15.157 -80.81 1.30018 GPRESSAVG: 129600 38.5519 20.2296 -37.6156 -138.591 -143.241 -183.122 -11.9284 -86.2249 -8.00111 TIMING: 129600 CPU: 339.429, 0.00254559/step Wall: 339.429, 0.00254559/step, 0 hours remaining, 206.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 129600 558.7069 1708.5395 1864.9600 99.7013 -221276.6130 19719.5875 117.5557 0.0000 31392.8264 -165814.7356 271.7701 -197207.5620 -165729.1197 270.6820 -25.3890 5.3598 549592.0488 -37.5250 -37.5635 TCL: Setting parameter langevintemp to 275 TCL: Setting parameter langevinpistontemp to 275 TCL: Running for 600 steps PRESSURE: 129600 181.303 138.704 -101.497 -46.6865 -303.92 -290.455 -78.6832 -193.036 38.7789 GPRESSURE: 129600 246.217 169.47 -22.181 -59.7152 -274.803 -282.515 -59.5223 -171.225 44.2517 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 558.7069 1708.5395 1864.9600 99.7013 -221276.6139 19719.5875 117.5557 0.0000 31391.8809 -165815.6819 271.7619 -197207.5628 -165730.0578 271.7619 -27.9463 5.2216 549592.0488 -27.9463 5.2216 PRESSURE: 129640 68.5157 61.3531 -219.521 -120.464 80.6941 1.72319 -192.904 84.7522 -55.5641 GPRESSURE: 129640 95.7752 45.5315 -180.913 -130.458 125.729 52.0782 -170.15 140.132 -41.1393 PRESSAVG: 129640 93.278 33.7317 -76.0228 -155.453 15.9318 -66.9189 -52.6729 31.4585 -43.1622 GPRESSAVG: 129640 90.0019 40.3412 -77.3513 -155.032 13.7697 -53.5894 -50.3698 25.6378 -38.1697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129640 CPU: 339.537, 0.00256791/step Wall: 339.537, 0.00256791/step, 0.000399452 hours remaining, 206.292969 MB of memory in use. ENERGY: 129640 609.3656 1716.6199 1846.0364 93.6202 -221366.2012 19949.9155 117.3455 0.0000 31241.5845 -165791.7138 270.4608 -197033.2983 -165711.9805 271.4465 31.2152 60.1215 550397.7150 22.0158 21.8673 PRESSURE: 129680 1.76987 -23.5498 -126.769 -184.494 -145.783 -40.4874 -72.3191 14.6951 432.598 GPRESSURE: 129680 67.8891 -52.3099 -88.2143 -201.939 -142.426 26.3632 -10.9988 -48.3037 466.849 PRESSAVG: 129680 -83.0252 79.2173 -109.082 -92.6947 -75.596 -37.7373 -77.8068 27.7949 163.823 GPRESSAVG: 129680 -87.4783 82.2548 -108.634 -87.7481 -72.6663 -33.8786 -76.4963 25.9771 164.497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129680 CPU: 339.64, 0.00257591/step Wall: 339.64, 0.00257591/step, 0.000372075 hours remaining, 206.292969 MB of memory in use. ENERGY: 129680 598.4976 1727.4392 1863.1139 101.2503 -221537.0816 20062.6261 118.1364 0.0000 31294.0830 -165771.9351 270.9153 -197066.0181 -165688.6261 271.1327 96.1948 130.7709 550358.6729 1.7338 1.4509 PRESSURE: 129720 102.718 0.406024 118.305 -111.779 -372.461 -9.734 196.006 15.1386 -152.758 GPRESSURE: 129720 143.654 -32.4086 142.946 -32.3694 -374.795 52.4206 188.746 93.1559 -97.6007 PRESSAVG: 129720 68.3211 -53.8364 43.6627 -186.014 -41.7818 86.2157 112.028 130.986 28.4255 GPRESSAVG: 129720 73.501 -68.7619 51.2557 -181.533 -47.6461 78.0579 101.649 125.417 28.6595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129720 CPU: 339.743, 0.00256523/step Wall: 339.743, 0.00256523/step, 0.000342031 hours remaining, 206.292969 MB of memory in use. ENERGY: 129720 611.9894 1670.5479 1870.9398 99.2799 -220911.7034 19649.0766 113.9998 0.0000 31173.2874 -165722.5827 269.8695 -196895.8701 -165630.3826 270.4463 -140.8338 -109.5807 550909.1646 18.3216 18.1715 PRESSURE: 129760 -124.956 70.0509 -131.605 72.953 65.8105 9.94689 -41.2701 -29.247 -346.314 GPRESSURE: 129760 -32.5299 132.701 -133.715 78.5662 35.0597 20.6754 -48.0408 32.3389 -302.568 PRESSAVG: 129760 73.9959 106.68 -33.8507 53.4667 67.9307 37.259 46.759 23.5429 -89.24 GPRESSAVG: 129760 70.8613 115.053 -44.0492 42.5727 68.1177 26.8311 46.5966 35.4438 -87.6177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129760 CPU: 339.846, 0.00257017/step Wall: 339.846, 0.00257017/step, 0.000314131 hours remaining, 206.292969 MB of memory in use. ENERGY: 129760 603.3410 1708.7194 1840.6562 104.0431 -221050.9790 19762.2647 106.4509 0.0000 31281.1885 -165644.3152 270.8037 -196925.5037 -165557.3335 270.5869 -135.1532 -100.0128 551286.6974 17.5622 17.1204 PRESSURE: 129800 -258.266 91.3168 -71.4194 154.854 -33.0052 112.452 23.1423 42.1678 -23.8401 GPRESSURE: 129800 -228.15 97.7849 -92.7948 182.525 36.0746 8.92573 -36.0045 76.4617 -24.3882 PRESSAVG: 129800 -74.5586 -23.7192 -64.4095 11.0502 48.0868 71.5636 27.0785 14.8359 -123.115 GPRESSAVG: 129800 -77.3471 -25.1666 -66.9117 16.5195 53.5164 74.0291 29.1694 8.55974 -126.628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129800 CPU: 339.948, 0.00257119/step Wall: 339.948, 0.00257119/step, 0.000285688 hours remaining, 206.292969 MB of memory in use. ENERGY: 129800 586.5136 1733.1838 1868.0392 98.3309 -221084.5694 19792.9572 109.3958 0.0000 31291.9383 -165604.2106 270.8967 -196896.1489 -165512.2350 270.5963 -105.0369 -72.1545 551458.3712 -49.8623 -50.1530 PRESSURE: 129840 80.3499 -34.7295 104.743 70.0936 112.513 -48.1208 124.4 -148.816 69.4281 GPRESSURE: 129840 100.721 17.4229 98.0111 51.5529 157.669 54.0699 135.215 -221.263 103.007 PRESSAVG: 129840 90.8862 78.2944 -60.8397 161.494 -27.4603 -50.1411 -3.97829 -140.247 -40.8561 GPRESSAVG: 129840 96.5358 76.0971 -53.6082 154.621 -34.4862 -39.3071 2.57906 -144.389 -38.5548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129840 CPU: 340.052, 0.00258398/step Wall: 340.052, 0.00258398/step, 0.000258398 hours remaining, 206.292969 MB of memory in use. ENERGY: 129840 596.3190 1714.4640 1876.2056 103.6408 -221075.3082 19998.0835 116.9369 0.0000 31174.2399 -165495.4185 269.8778 -196669.6584 -165404.2719 271.1450 87.4304 120.4656 550595.0733 7.5233 7.8316 PRESSURE: 129880 49.7422 41.8514 122.107 206.012 -50.7041 -24.4701 117.325 -73.0754 -144.91 GPRESSURE: 129880 108.318 -1.1952 80.2269 220.589 -20.9575 77.2835 105.089 -124.622 -126.648 PRESSAVG: 129880 16.9296 -14.1839 -1.71299 128.071 35.5084 49.1943 1.50165 -31.127 -78.4501 GPRESSAVG: 129880 14.884 -12.2163 -5.15189 127.157 42.3156 51.1578 0.32514 -26.6448 -83.4917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129880 CPU: 340.155, 0.00257083/step Wall: 340.155, 0.00257083/step, 0.000228518 hours remaining, 206.292969 MB of memory in use. ENERGY: 129880 615.4211 1667.3450 1870.2516 106.3685 -220895.5327 19707.0053 113.2881 0.0000 31293.9878 -165521.8655 270.9145 -196815.8532 -165435.3573 271.0644 -48.6241 -13.0959 551221.8917 -8.6707 -8.7641 PRESSURE: 129920 -23.8113 46.1462 92.382 208.259 -17.9815 -48.7484 9.15678 -48.503 -50.7368 GPRESSURE: 129920 -61.3336 94.1512 43.0519 155.666 93.0884 27.258 1.71518 -98.6687 -20.6419 PRESSAVG: 129920 39.7346 -56.5667 27.7179 99.7181 -66.9416 -50.3634 -12.4731 -62.9415 18.5215 GPRESSAVG: 129920 39.6804 -61.9452 15.0816 101.555 -69.2616 -56.5362 -5.49824 -62.249 21.404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129920 CPU: 340.258, 0.0025815/step Wall: 340.258, 0.0025815/step, 0.000200783 hours remaining, 206.292969 MB of memory in use. ENERGY: 129920 562.3056 1725.0173 1847.8964 104.7297 -220756.9581 19661.6425 109.0902 0.0000 31209.2072 -165537.0692 270.1805 -196746.2764 -165448.4325 271.3416 -30.8432 3.7043 551357.4221 -2.8952 -2.7257 PRESSURE: 129960 -140.033 -14.0479 93.679 2.10445 -116.17 -91.6824 -7.30376 -110.553 30.2649 GPRESSURE: 129960 -21.4372 -65.5301 186.014 -120.779 -127.14 -14.0516 -176.679 -192.544 24.0745 PRESSAVG: 129960 7.57337 -55.8246 34.419 34.4269 35.3451 -101.376 -62.4017 -117.326 -95.5318 GPRESSAVG: 129960 10.294 -54.7686 35.6899 36.9966 34.1923 -95.2485 -63.4738 -119.094 -96.4423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129960 CPU: 340.361, 0.00257734/step Wall: 340.361, 0.00257734/step, 0.000171823 hours remaining, 206.292969 MB of memory in use. ENERGY: 129960 577.8551 1723.2108 1848.0467 101.2685 -221109.9063 19787.9755 105.1068 0.0000 31404.6596 -165561.7831 271.8726 -196966.4428 -165475.2505 271.2037 -75.3128 -41.5008 550752.4745 -17.5378 -17.3187 PRESSURE: 130000 -134.781 -237.626 -57.88 -290.459 31.5266 -30.421 -67.0979 -15.7191 -140.32 GPRESSURE: 130000 -98.8218 -256.431 -59.7894 -262.161 84.8164 24.8102 -8.82218 14.8831 -141.7 PRESSAVG: 130000 -74.0954 -62.8304 -48.256 -83.113 0.206182 38.8702 -113.21 36.5165 -15.1662 GPRESSAVG: 130000 -76.1518 -59.4454 -46.8893 -83.7753 -0.400439 40.5713 -111.271 37.6156 -12.6125 TIMING: 130000 CPU: 340.465, 0.0025996/step Wall: 340.465, 0.0025996/step, 0.000144422 hours remaining, 206.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 606.0389 1718.2918 1877.0121 95.0380 -221037.1255 19641.1505 108.4475 0.0000 31522.2962 -165468.8506 272.8909 -196991.1468 -165379.7169 271.6049 -81.1912 -51.9018 550737.8367 -29.6851 -29.7216 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 23.5169 -3.14733 193.029 -85.3022 -107.788 -75.4394 272.129 -16.5842 -326.457 GPRESSURE: 130040 111.225 62.8359 175.014 -125.609 -102.599 -82.2434 346.707 16.9486 -314.707 PRESSAVG: 130040 65.4264 -101.477 36.1281 -172.8 30.9272 107.672 75.6428 143.206 -17.3839 GPRESSAVG: 130040 63.5704 -103.048 33.7895 -169.038 35.3319 104.254 73.9436 144.995 -18.6609 TIMING: 130040 CPU: 340.626, 0.00403184/step Wall: 340.626, 0.00403184/step, 0.000179193 hours remaining, 206.417969 MB of memory in use. ENERGY: 130040 607.8220 1765.8565 1845.3972 90.2907 -220504.6518 19460.0930 115.1917 0.0000 31205.4069 -165414.5937 270.1476 -196620.0006 -165330.1402 272.4530 -136.9092 -102.0271 551403.3622 26.3232 26.7471 PRESSURE: 130080 46.0064 198.651 91.0542 99.1695 174.73 58.9316 215.715 124.093 -112.563 GPRESSURE: 130080 152.9 221.922 91.2695 122.722 133.898 63.8136 212.206 46.1491 -87.6092 PRESSAVG: 130080 12.0742 17.2603 111.01 -75.8684 95.0168 -50.2369 225.192 7.63266 -158.265 GPRESSAVG: 130080 12.9287 21.9537 119.196 -79.6742 89.0264 -60.6335 221.019 7.64072 -154.446 TIMING: 130080 CPU: 340.729, 0.00257668/step Wall: 340.729, 0.00257668/step, 8.58892e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 130080 589.8209 1762.1677 1861.6882 100.5618 -221163.8234 19865.2570 110.6279 0.0000 31485.5688 -165388.1309 272.5730 -196873.6998 -165298.6402 272.4178 36.0581 66.3964 550157.9786 -17.0579 -17.4971 PRESSURE: 130120 113.148 211.005 48.761 189.053 91.0392 -183.387 183.036 -186.355 49.1979 GPRESSURE: 130120 203.294 223.187 52.0025 162.966 76.3481 -67.0984 199.444 -238.592 73.6556 PRESSAVG: 130120 -11.2474 92.6244 30.8445 17.0963 -4.57578 -62.2827 148.26 -18.6171 38.3277 GPRESSAVG: 130120 -7.06535 93.667 29.906 13.1314 -7.3306 -52.5739 148.023 -13.3041 35.5788 TIMING: 130120 CPU: 340.832, 0.00257282/step Wall: 340.832, 0.00257282/step, 5.71739e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 130120 576.6105 1719.1399 1868.3940 103.0177 -221057.9402 19851.6386 115.0901 0.0000 31387.1899 -165436.8595 271.7213 -196824.0494 -165352.0963 272.1879 84.4618 117.7658 549462.3968 7.5015 7.0609 PRESSURE: 130160 117.546 73.4632 -123 176.634 -145.183 -55.2625 17.9979 -68.2103 -116.571 GPRESSURE: 130160 148.583 92.1439 -120.767 204.301 -142.451 -88.0817 19.3533 -90.748 -47.457 PRESSAVG: 130160 136.301 45.7472 23.8077 92.9535 -135.934 -0.714362 175.108 -6.58636 -112.028 GPRESSAVG: 130160 132.66 43.7315 18.8771 97.452 -139.07 -10.3896 177.449 -16.624 -104.84 TIMING: 130160 CPU: 340.935, 0.00256523/step Wall: 340.935, 0.00256523/step, 2.85026e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 130160 595.4129 1726.6831 1843.8809 102.1137 -220772.9299 19591.3698 118.1613 0.0000 31376.1973 -165419.1109 271.6262 -196795.3082 -165329.6050 271.9102 -48.0695 -13.7750 549272.2332 -37.2204 -37.0834 PRESSURE: 130200 -225.549 109.368 24.9367 193.747 -289.65 -179.921 12.6421 -173.294 -124.197 GPRESSURE: 130200 -156.739 75.931 -7.92165 212.99 -209.791 -207.891 87.2504 -189.376 -176.985 PRESSAVG: 130200 111.375 68.881 -80.8556 165.964 -134.356 -60.0834 -14.0593 -73.4461 21.375 GPRESSAVG: 130200 111.289 59.4176 -76.1419 167.054 -130.936 -53.4915 -12.6133 -65.9742 17.1693 TIMING: 130200 CPU: 341.038, 0.00256738/step Wall: 341.038, 0.00256738/step, 0 hours remaining, 206.417969 MB of memory in use. ENERGY: 130200 590.6909 1723.7775 1853.8111 90.2331 -220652.4825 19496.0361 119.4778 0.0000 31358.8122 -165419.6438 271.4756 -196778.4560 -165327.5476 271.2935 -213.1318 -181.1717 549874.8446 -0.5353 -0.8256 TCL: Setting parameter langevintemp to 276 TCL: Setting parameter langevinpistontemp to 276 TCL: Running for 600 steps PRESSURE: 130200 -223.198 107.448 26.2637 191.828 -290.622 -179.87 13.9691 -173.244 -124.235 GPRESSURE: 130200 -155.724 75.227 -8.13654 212.286 -209.678 -208.028 87.0356 -189.512 -177.085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 130200 590.6909 1723.7775 1853.8111 90.2331 -220652.4812 19496.0361 119.4778 0.0000 31357.8494 -165420.6053 271.4673 -196778.4547 -165334.0664 271.4673 -212.6849 -180.8293 549874.8446 -212.6849 -180.8293 PRESSURE: 130240 -66.0233 -104.749 -137.43 -13.4081 -165.4 -100.264 -242.239 -81.0934 -62.0981 GPRESSURE: 130240 -30.701 -18.7523 -147.3 -53.5384 -178.095 -30.9936 -274.238 -125.319 18.3988 PRESSAVG: 130240 -55.7692 87.2938 47.4544 159.482 -6.01103 -86.8852 -32.4166 -65.2135 33.3367 GPRESSAVG: 130240 -55.3555 93.8562 47.5311 155.436 -1.15638 -86.8261 -32.8979 -72.1016 29.5099 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130240 CPU: 341.146, 0.00257912/step Wall: 341.146, 0.00257912/step, 0.000401197 hours remaining, 206.417969 MB of memory in use. ENERGY: 130240 583.7116 1698.8213 1851.5877 102.5046 -220886.1592 19558.2365 117.6364 0.0000 31561.2022 -165412.4589 273.2278 -196973.6611 -165326.0076 271.8982 -97.8403 -63.4659 548816.0422 -9.4812 -9.0007 PRESSURE: 130280 197.156 198.279 -36.0752 219.131 -22.7686 230.231 -109.501 225.157 33.2924 GPRESSURE: 130280 196.827 194.585 -16.2345 172.581 -7.04099 231.589 -102.193 233.203 118.121 PRESSAVG: 130280 90.0819 141.371 -96.3072 199.162 -64.1864 28.1428 -182.297 28.214 84.3287 GPRESSAVG: 130280 86.9066 140.632 -84.8072 212.606 -61.3049 33.4676 -200.395 27.994 85.0104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130280 CPU: 341.249, 0.00256385/step Wall: 341.249, 0.00256385/step, 0.000370335 hours remaining, 206.417969 MB of memory in use. ENERGY: 130280 559.4627 1699.2188 1869.2346 106.2449 -220789.5327 19591.0130 101.0014 0.0000 31417.9589 -165445.3983 271.9877 -196863.3572 -165357.5521 272.7804 69.2266 102.6357 548632.0260 36.7414 36.8707 PRESSURE: 130320 -87.3492 94.0234 -104.099 48.1244 26.0067 74.5874 -150.474 107.503 -39.8817 GPRESSURE: 130320 -99.8672 38.733 -124.114 9.50644 64.9055 147.067 -147.616 -19.3229 28.7727 PRESSAVG: 130320 101.416 80.129 11.5076 76.6001 38.1181 55.2147 -59.984 70.577 -120.746 GPRESSAVG: 130320 105.953 92.4149 -2.35459 61.5977 34.855 52.77 -55.4621 64.0948 -121.638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130320 CPU: 341.351, 0.00256097/step Wall: 341.351, 0.00256097/step, 0.000341463 hours remaining, 206.417969 MB of memory in use. ENERGY: 130320 588.8099 1671.6670 1872.2754 109.8262 -220656.7694 19542.8269 106.5130 0.0000 31269.6253 -165495.2259 270.7035 -196764.8511 -165410.2873 271.8900 -33.7414 -2.0630 548920.1836 6.2626 6.3900 PRESSURE: 130360 38.3701 -122.015 -140.192 -145.64 -31.3219 -95.7926 -84.7446 -57.1676 3.80627 GPRESSURE: 130360 93.8844 -89.4142 -158.749 -140.616 11.0819 -128.851 -39.656 -15.1251 -4.70548 PRESSAVG: 130360 47.4747 -5.23947 -47.1329 -45.0067 53.9079 -51.5605 -39.2925 -10.0821 -58.5691 GPRESSAVG: 130360 47.4349 -13.9101 -38.9532 -41.1559 56.7167 -39.5253 -35.3481 -18.4443 -61.4143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130360 CPU: 341.454, 0.00257599/step Wall: 341.454, 0.00257599/step, 0.000314843 hours remaining, 206.417969 MB of memory in use. ENERGY: 130360 560.1156 1681.2499 1844.6485 95.1733 -220713.0521 19466.2530 105.7458 0.0000 31501.5867 -165458.2792 272.7117 -196959.8660 -165365.9763 271.6623 3.6182 33.4203 548653.0307 14.2712 14.2457 PRESSURE: 130400 152.192 -16.7345 105.168 -30.2226 -188.346 -148.655 214.049 -23.5498 196.254 GPRESSURE: 130400 173.082 -35.8011 108.471 13.8335 -148.449 -79.7447 179.054 -41.0214 237.646 PRESSAVG: 130400 60.5454 -51.9694 -96.9228 -61.2822 -158.453 -128.772 -16.4335 -48.0734 -12.5428 GPRESSAVG: 130400 61.639 -52.1579 -97.2601 -54.514 -161.182 -131.044 -13.1504 -32.4069 -9.92539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130400 CPU: 341.557, 0.00256424/step Wall: 341.557, 0.00256424/step, 0.000284915 hours remaining, 206.417969 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: 130400 546.8690 1738.1631 1849.0660 95.6764 -220626.7811 19471.6536 107.7654 0.0000 31422.1950 -165395.3926 272.0244 -196817.5876 -165309.5429 271.7944 53.3667 87.4266 548355.1302 -36.8166 -36.4894 PRESSURE: 130440 141.269 34.8425 69.3848 -9.23484 491.437 39.2159 94.6892 131.129 192.945 GPRESSURE: 130440 169.228 41.0997 79.2082 -41.5497 489.365 24.6256 86.1253 117.147 260.78 PRESSAVG: 130440 37.9797 11.1236 59.3839 -20.7894 11.1758 -77.317 133.041 30.4167 48.1612 GPRESSAVG: 130440 36.733 16.6627 57.3267 -29.9864 19.068 -77.4062 126.263 32.874 41.9022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130440 CPU: 341.66, 0.0025685/step Wall: 341.66, 0.0025685/step, 0.00025685 hours remaining, 206.417969 MB of memory in use. ENERGY: 130440 561.1786 1699.8522 1861.8355 106.7365 -221236.3654 20019.4868 105.9843 0.0000 31531.9653 -165349.3262 272.9746 -196881.2914 -165258.2474 271.8266 275.2169 306.4575 548097.9007 32.4389 32.5677 PRESSURE: 130480 -88.2558 -70.5362 64.7222 -89.0212 79.0022 -233.647 18.4837 -151.738 160.068 GPRESSURE: 130480 -25.1945 -126.608 48.2848 -78.6678 47.8366 -184.519 39.407 -94.4258 229.567 PRESSAVG: 130480 79.4048 25.5127 73.7891 -10.2984 -65.2342 3.38608 53.4408 99.1699 -22.4795 GPRESSAVG: 130480 80.3528 19.5358 69.9323 -3.7033 -69.8169 -1.75931 57.0886 95.1813 -18.4264 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130480 CPU: 341.762, 0.0025582/step Wall: 341.762, 0.0025582/step, 0.000227396 hours remaining, 206.417969 MB of memory in use. ENERGY: 130480 559.1623 1716.6961 1882.3737 115.6199 -221014.3671 19881.8856 110.8950 0.0000 31505.9745 -165241.7598 272.7496 -196747.7344 -165155.3045 272.1433 50.2714 84.0696 549426.3622 -2.7696 -2.6302 PRESSURE: 130520 -101.475 14.5761 -234.504 46.177 -116.512 156.905 -245.371 257.676 -26.2521 GPRESSURE: 130520 -91.7048 27.1881 -292.347 73.6257 -63.9082 253.476 -236.038 251.965 12.0318 PRESSAVG: 130520 -56.2939 148.355 -7.99072 142.242 -40.9487 -110.088 -33.1724 -23.0057 89.4869 GPRESSAVG: 130520 -57.1716 145.193 -1.31685 143.055 -43.1553 -112.544 -38.3066 -22.1072 92.5377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130520 CPU: 341.865, 0.00256487/step Wall: 341.865, 0.00256487/step, 0.00019949 hours remaining, 206.417969 MB of memory in use. ENERGY: 130520 566.4501 1709.6015 1866.5729 96.6723 -220560.3650 19597.1612 107.6117 0.0000 31360.1939 -165256.1013 271.4876 -196616.2952 -165168.0190 271.7972 -81.4130 -47.8604 549658.5199 -2.5852 -2.5964 PRESSURE: 130560 206.329 167.846 52.3462 313.738 -161.213 -79.3658 94.731 45.1515 -249.572 GPRESSURE: 130560 286.18 109.904 119.257 418.216 -153.188 -96.9091 96.1049 96.1462 -235.721 PRESSAVG: 130560 117.342 66.9077 35.804 158.132 -109.784 -74.6083 49.3685 39.8918 52.3172 GPRESSAVG: 130560 114.729 69.4462 36.838 159.911 -108.579 -81.5031 56.0638 46.8803 53.6316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130560 CPU: 341.967, 0.00255278/step Wall: 341.967, 0.00255278/step, 0.000170185 hours remaining, 206.417969 MB of memory in use. ENERGY: 130560 580.5100 1723.1756 1866.6917 102.8332 -220766.6784 19618.6599 109.9505 0.0000 31518.2535 -165246.6039 272.8559 -196764.8574 -165155.9381 272.1641 -68.1519 -34.2428 550422.6506 19.9582 19.9270 PRESSURE: 130600 -92.9794 -51.0073 -121.255 103.17 -113.102 -140.177 -22.4193 -40.9827 43.5995 GPRESSURE: 130600 -89.4533 -80.4966 -112.286 133.693 -35.1766 -110.342 -84.0211 -12.6944 69.6519 PRESSAVG: 130600 150.781 55.0839 -0.406125 222.301 -96.1528 -152.654 78.5461 -35.0081 -107.04 GPRESSAVG: 130600 154.832 53.7446 -8.25084 212.135 -100.604 -145.699 75.7419 -37.7878 -104.764 TIMING: 130600 CPU: 342.069, 0.00256147/step Wall: 342.069, 0.00256148/step, 0.000142304 hours remaining, 206.417969 MB of memory in use. ENERGY: 130600 614.9142 1685.0018 1891.6531 89.0793 -220756.4158 19643.0616 110.1706 0.0000 31535.2181 -165187.3171 273.0028 -196722.5353 -165095.4396 273.3228 -54.1607 -18.3260 550881.9881 -17.4707 -16.8453 PRESSURE: 130640 -357.093 30.8622 -176.639 30.9147 -155.783 86.0318 -70.9089 130.667 -255.281 GPRESSURE: 130640 -263.668 42.2753 -158.999 13.133 -174.31 147.238 -86.7973 79.5851 -225.614 PRESSAVG: 130640 -44.2406 -12.8169 -182.982 60.7845 50.4104 -18.1247 -73.563 52.2258 19.8766 GPRESSAVG: 130640 -41.4584 -9.83026 -173.044 72.8957 51.9539 -8.05309 -73.2134 39.089 15.6814 TIMING: 130640 CPU: 342.172, 0.00256359/step Wall: 342.172, 0.00256359/step, 0.000113937 hours remaining, 206.417969 MB of memory in use. ENERGY: 130640 583.9766 1741.0959 1843.7674 92.4946 -220348.2922 19432.1131 104.2401 0.0000 31459.4356 -165091.1689 272.3468 -196550.6045 -165007.6637 273.0906 -256.0522 -221.1974 551427.7044 8.6821 8.7257 PRESSURE: 130680 115.753 -30.4398 63.8441 -124.348 -206.576 23.4324 40.0554 -6.25061 -287.644 GPRESSURE: 130680 164.356 -1.09396 12.9963 -155.917 -174.96 36.7957 -18.1853 56.2827 -271.4 PRESSAVG: 130680 93.9879 33.4007 -0.747914 -23.9334 -40.7903 125.888 45.64 132.978 -80.1548 GPRESSAVG: 130680 96.283 34.8782 -5.68586 -32.2559 -40.5832 115.664 37.9705 144.554 -82.914 TIMING: 130680 CPU: 342.274, 0.00255954/step Wall: 342.274, 0.00255954/step, 8.5318e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 130680 568.2249 1743.1719 1863.5670 99.0070 -220437.1347 19574.6479 113.0067 0.0000 31366.9455 -165108.5639 271.5461 -196475.5094 -165021.1172 273.0220 -126.1559 -94.0012 551539.1828 -8.9857 -9.0714 PRESSURE: 130720 166.294 -2.01662 199.442 -34.5225 -99.8996 245.843 153.591 187.41 -15.2618 GPRESSURE: 130720 183.895 4.01452 252.436 -76.2097 -19.7296 321.922 70.3817 176.886 -18.541 PRESSAVG: 130720 96.326 18.0655 9.91366 -56.0531 -130.185 82.3859 -40.8022 30.9829 33.6965 GPRESSAVG: 130720 93.4172 16.97 6.07998 -56.1624 -128.132 92.0556 -30.3387 26.8123 33.742 TIMING: 130720 CPU: 342.377, 0.00257718/step Wall: 342.377, 0.00257718/step, 5.72708e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 130720 561.6925 1716.2894 1859.9800 89.6136 -220488.9306 19693.8510 117.4215 0.0000 31363.9130 -165086.1697 271.5198 -196450.0827 -164998.9103 271.9514 17.0441 48.5416 551247.6841 -0.0541 -0.3243 PRESSURE: 130760 -167.496 99.4011 107.302 80.5859 -30.001 -10.1626 38.5764 -59.4083 -353.187 GPRESSURE: 130760 -114.014 60.5088 123.632 66.9533 -42.6458 51.6632 36.1952 -57.9078 -282.97 PRESSAVG: 130760 85.2512 -16.3203 4.61454 -34.4198 30.3273 158.424 -46.657 103.138 -88.3057 GPRESSAVG: 130760 84.7643 -18.0142 5.7008 -42.5987 26.6273 155.94 -46.4305 103.401 -83.9661 TIMING: 130760 CPU: 342.48, 0.00255946/step Wall: 342.48, 0.00255946/step, 2.84384e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 130760 600.5808 1694.2242 1847.2444 92.0348 -220525.2637 19542.2891 109.7864 0.0000 31548.3150 -165090.7889 273.1162 -196639.1039 -164998.5722 271.9615 -183.5614 -146.5433 551424.4414 9.0909 9.1418 PRESSURE: 130800 -25.4347 24.046 127.345 -0.645682 80.7205 50.4165 29.0584 19.9079 -68.9286 GPRESSURE: 130800 -27.4214 40.7768 97.4967 46.1632 115.657 12.407 81.919 36.058 -3.09459 PRESSAVG: 130800 82.3898 -16.2065 78.9199 -27.3532 -63.8095 17.2938 -7.90118 -28.4049 -32.5448 GPRESSAVG: 130800 76.7324 -5.44212 75.5897 -11.2382 -60.8253 16.6271 -8.54582 -24.1147 -30.7747 TIMING: 130800 CPU: 342.581, 0.00253857/step Wall: 342.581, 0.00253857/step, 0 hours remaining, 206.417969 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: 130800 588.1561 1693.9371 1852.5975 104.5641 -220482.9966 19551.6699 113.7566 0.0000 31449.5824 -165128.7329 272.2615 -196578.3153 -165047.9338 273.2289 -4.5476 28.3804 550460.9037 -4.6548 -4.9558 TCL: Setting parameter langevintemp to 277 TCL: Setting parameter langevinpistontemp to 277 TCL: Running for 600 steps PRESSURE: 130800 -26.0056 25.3419 132.252 0.650297 81.6545 49.4517 33.965 18.9432 -66.9645 GPRESSURE: 130800 -28.0632 40.5632 97.4512 45.9497 115.415 12.4308 81.8734 36.082 -4.08625 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 588.1561 1693.9371 1852.5975 104.5641 -220482.9967 19551.6700 113.7566 0.0000 31448.6533 -165129.6621 272.2534 -196578.3154 -165040.8860 272.2534 -3.7719 27.7553 550460.9037 -3.7719 27.7553 PRESSURE: 130840 157.956 -100.136 152.501 -104.401 58.8303 30.6679 96.2422 -50.2052 -125.913 GPRESSURE: 130840 166.616 -159.48 103.068 -20.441 122.78 102.523 84.4845 0.708959 -101.791 PRESSAVG: 130840 12.4513 -25.2481 102.427 -61.3217 13.0542 87.1724 13.3107 31.4844 -42.5042 GPRESSAVG: 130840 9.746 -36.3398 104.809 -67.2318 17.7441 88.3137 8.77461 23.5013 -44.6945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130840 CPU: 342.69, 0.00256872/step Wall: 342.69, 0.00256872/step, 0.000399579 hours remaining, 206.417969 MB of memory in use. ENERGY: 130840 552.5441 1720.9859 1861.7274 92.2745 -220501.0035 19659.2856 115.3499 0.0000 31380.0163 -165118.8197 271.6592 -196498.8360 -165039.0546 272.4948 30.2910 62.5349 550022.7758 -5.6662 -5.7348 PRESSURE: 130880 -104.445 151.3 -5.20801 204.154 148.937 -81.5561 70.0646 -151.536 -226.273 GPRESSURE: 130880 -50.8003 85.5863 13.3058 262.756 168.328 -115.665 47.3232 -96.6067 -194.138 PRESSAVG: 130880 18.951 12.2387 29.3233 34.305 134.604 76.4761 46.9688 -2.21275 -17.4358 GPRESSAVG: 130880 23.1436 12.1557 30.3087 36.2884 129.693 72.633 57.564 5.74039 -16.9521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130880 CPU: 342.793, 0.00258766/step Wall: 342.793, 0.00258766/step, 0.000373773 hours remaining, 206.417969 MB of memory in use. ENERGY: 130880 600.7009 1693.1980 1866.1176 98.7254 -220497.5527 19668.1976 113.6587 0.0000 31404.6655 -165052.2889 271.8726 -196456.9544 -164960.2765 272.0422 -60.5936 -25.5367 550579.0100 45.3730 45.2949 PRESSURE: 130920 297.118 239.732 -147.819 286.19 253.998 101.878 -52.1965 27.4765 30.546 GPRESSURE: 130920 308.986 295.11 -219.572 305.551 337.841 63.263 12.9202 86.7776 24.2616 PRESSAVG: 130920 118.494 160.095 -132.559 222.916 -22.6421 93.2477 -44.9899 21.3102 -20.4131 GPRESSAVG: 130920 117.707 161.348 -132.502 213.82 -23.6371 92.4592 -49.5979 16.5507 -19.3795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130920 CPU: 342.896, 0.00256722/step Wall: 342.896, 0.00256722/step, 0.000342296 hours remaining, 206.417969 MB of memory in use. ENERGY: 130920 588.6468 1699.2864 1882.3875 94.9587 -221044.3403 20094.3012 108.7668 0.0000 31517.3635 -165058.6293 272.8482 -196575.9928 -164971.0416 272.0383 193.8873 223.6961 549796.3799 25.1464 24.8969 PRESSURE: 130960 -118.324 -18.809 -16.4879 29.2889 -124.117 75.3015 25.9379 50.9068 -16.806 GPRESSURE: 130960 -46.5177 -12.6497 -84.3603 55.0754 -139.474 3.84385 63.9018 144.1 28.433 PRESSAVG: 130960 4.17708 96.795 -25.8993 126.786 44.9466 105.163 34.9066 50.6584 16.0086 GPRESSAVG: 130960 7.21786 100.939 -27.5077 134.273 41.2816 107.062 33.8127 51.9982 16.5671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130960 CPU: 342.999, 0.00257451/step Wall: 342.999, 0.00257451/step, 0.000314663 hours remaining, 206.417969 MB of memory in use. ENERGY: 130960 575.1321 1726.6077 1865.6859 95.1412 -220600.3418 19555.4310 109.2077 0.0000 31565.8302 -165107.3059 273.2678 -196673.1361 -165017.6259 272.2067 -86.4156 -52.5197 550540.1127 21.7108 21.6888 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES PRESSURE: 131000 18.7239 88.358 -20.9523 155.634 -27.912 -183.853 -42.2949 -174.286 181.031 GPRESSURE: 131000 43.286 39.4995 -7.67888 175.744 37.1114 -103.649 -88.6347 -139.872 183.303 PRESSAVG: 131000 66.8652 71.4974 -111.58 130.564 -23.7006 -20.5414 -102.057 -20.0477 -77.1232 GPRESSAVG: 131000 60.2103 70.2178 -107.244 132.377 -17.9469 -16.4351 -105.541 -21.7273 -77.2316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131000 CPU: 343.113, 0.00285759/step Wall: 343.113, 0.00285759/step, 0.00031751 hours remaining, 206.417969 MB of memory in use. ENERGY: 131000 590.2104 1763.6351 1858.1523 99.2608 -220857.4622 19888.9596 108.2128 0.0000 31489.4733 -165059.5578 272.6068 -196549.0312 -164973.8348 272.2419 57.2810 87.9003 550676.8474 -11.3195 -11.6561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131040 -160.581 118.811 22.0557 125.088 -331.784 -111.559 -12.6644 -100.417 -200.39 GPRESSURE: 131040 -154.595 96.0391 23.9803 118.546 -291.333 -149.457 5.5265 -79.5967 -147.419 PRESSAVG: 131040 21.7222 61.4654 -32.8039 109.973 14.2432 -122.279 -62.1206 -115.03 -3.1608 GPRESSAVG: 131040 23.4185 57.338 -41.3322 108.008 15.7778 -140.853 -54.1284 -107.447 -6.60405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131040 CPU: 343.222, 0.00272945/step Wall: 343.222, 0.00272945/step, 0.000272945 hours remaining, 206.417969 MB of memory in use. ENERGY: 131040 593.4921 1692.5490 1871.0468 97.7619 -220097.3727 19293.9887 112.4270 0.0000 31448.9766 -164987.1306 272.2562 -196436.1073 -164898.6821 272.7492 -230.9183 -197.7821 552026.5027 10.9349 10.8641 PRESSURE: 131080 -168.644 -99.5229 -149.35 -90.673 -21.8628 -2.37083 -189.255 7.31297 -44.5349 GPRESSURE: 131080 -159.864 -81.7901 -218.707 -123.677 50.6724 -33.7877 -152.628 33.9665 -16.6471 PRESSAVG: 131080 -38.7422 8.03766 -90.3595 1.96823 -98.2322 -35.4013 -135.273 -22.6366 43.5943 GPRESSAVG: 131080 -31.9206 4.90553 -87.6023 2.25235 -104.229 -23.3538 -135.258 -23.3473 43.4006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131080 CPU: 343.325, 0.00256875/step Wall: 343.325, 0.00256875/step, 0.000228333 hours remaining, 206.417969 MB of memory in use. ENERGY: 131080 599.8622 1789.5009 1865.1126 92.8993 -220290.6031 19488.5496 114.3742 0.0000 31357.5710 -164982.7334 271.4649 -196340.3044 -164898.9168 271.8069 -78.3471 -41.9462 551515.1732 -31.1267 -30.9162 PRESSURE: 131120 -254.508 49.3007 78.7543 86.3713 -235.851 -192.123 100.327 -196.756 -271.736 GPRESSURE: 131120 -203.676 101.903 93.5195 35.9123 -222.596 -53.2944 171.764 -287.641 -236.776 PRESSAVG: 131120 34.8788 -53.9319 -31.1612 -42.9582 -74.3948 -41.1971 -47.0855 -33.6361 20.9171 GPRESSAVG: 131120 33.9156 -47.7589 -27.3216 -43.989 -74.1896 -41.6173 -55.2464 -27.9711 21.7315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131120 CPU: 343.427, 0.00256314/step Wall: 343.427, 0.00256314/step, 0.000199355 hours remaining, 206.417969 MB of memory in use. ENERGY: 131120 600.9418 1749.3800 1864.2764 103.0149 -220327.9609 19451.2370 118.7061 0.0000 31453.2625 -164987.1422 272.2933 -196440.4047 -164897.2252 272.0869 -254.0317 -221.0160 552373.0445 -6.1996 -6.1808 PRESSURE: 131160 149.761 -117.863 57.9971 -62.3578 -79.6825 -18.4878 46.3564 -22.7053 -96.3322 GPRESSURE: 131160 205.776 -36.1899 35.7833 -38.0277 -31.72 57.5315 88.6716 -60.6668 -102.809 PRESSAVG: 131160 48.7892 -57.966 40.7962 -4.66042 -57.1642 -26.3169 68.6625 -36.5597 -16.1716 GPRESSAVG: 131160 45.863 -57.0916 41.8897 3.59914 -53.5258 -24.5389 78.2777 -51.8806 -16.7675 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131160 CPU: 343.53, 0.00256824/step Wall: 343.53, 0.00256824/step, 0.000171216 hours remaining, 206.417969 MB of memory in use. ENERGY: 131160 574.1614 1752.5696 1869.3123 104.0607 -220496.9892 19520.6149 113.5936 0.0000 31587.6181 -164975.0585 273.4564 -196562.6767 -164886.5835 272.5039 -8.7512 23.7492 552023.2050 -8.1822 -8.1434 PRESSURE: 131200 173.023 -187.724 -31.1611 -155.43 -281.79 -34.4264 -123.025 -60.628 -116.339 GPRESSURE: 131200 207.721 -193.876 4.52965 -134.077 -239.785 29.5121 -92.543 -59.1771 -95.5176 PRESSAVG: 131200 129.262 -91.8545 -39.9643 -42.9232 -104.521 134.096 -98.9717 115.329 44.6744 GPRESSAVG: 131200 124.616 -88.9118 -50.9095 -49.0946 -101.251 120.906 -98.6812 126.058 45.8021 TIMING: 131200 CPU: 343.633, 0.00256319/step Wall: 343.633, 0.00256319/step, 0.0001424 hours remaining, 206.417969 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: 131200 607.9401 1783.6729 1868.4222 97.8419 -220244.8868 19529.2538 102.9246 0.0000 31336.9993 -164917.8319 271.2868 -196254.8312 -164831.5093 272.1222 -75.0355 -42.5272 551389.7882 23.1385 23.0555 PRESSURE: 131240 -192.612 26.3365 -138.893 -2.62315 -308.538 -151.205 -175.912 -129.303 -154.044 GPRESSURE: 131240 -142.089 66.608 -94.9517 56.2619 -268.806 -139.848 -170.991 -180.748 -126.341 PRESSAVG: 131240 27.0579 -77.3504 -91.8775 -68.3471 -30.2513 -83.5436 -160.618 -88.6342 18.8173 GPRESSAVG: 131240 28.1257 -84.6722 -86.4621 -64.6788 -35.99 -74.1658 -162.844 -102.672 24.2987 TIMING: 131240 CPU: 343.736, 0.00257344/step Wall: 343.736, 0.00257344/step, 0.000114375 hours remaining, 206.417969 MB of memory in use. ENERGY: 131240 580.7428 1701.8277 1872.9637 94.8406 -220060.0160 19482.9634 104.2500 0.0000 31415.9854 -164806.4424 271.9706 -196222.4278 -164723.8957 272.6859 -218.3980 -179.0785 551934.5599 5.2080 5.4781 PRESSURE: 131280 -60.5265 -91.1976 -24.1249 -199.493 107.385 -46.1691 44.732 26.2029 -196.781 GPRESSURE: 131280 -39.1944 -100.163 -82.6214 -137.782 126.493 -39.6024 73.1988 -13.6476 -131.58 PRESSAVG: 131280 -0.26897 -70.2807 -85.929 -144.499 1.09452 -51.1079 -81.7462 -1.04243 6.53466 GPRESSAVG: 131280 3.4668 -72.2546 -92.2439 -144.351 -2.22251 -57.6021 -84.1482 19.0799 5.52011 TIMING: 131280 CPU: 343.838, 0.00256028/step Wall: 343.838, 0.00256028/step, 8.53428e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 131280 586.0813 1739.8350 1860.4098 99.1688 -220071.9976 19396.8524 108.3869 0.0000 31511.7737 -164769.4897 272.7998 -196281.2634 -164685.2598 272.6374 -49.9743 -14.7605 551763.9167 2.4534 2.2548 PRESSURE: 131320 -170.003 66.681 -44.3128 -7.03316 52.8062 9.95358 59.021 38.5289 215.36 GPRESSURE: 131320 -167.678 48.4123 -77.7181 -65.6735 136.108 5.49878 112.441 58.1242 229.064 PRESSAVG: 131320 -162.961 -31.6214 -72.8826 -135.009 52.4494 -80.5793 23.7141 -31.1965 94.6587 GPRESSAVG: 131320 -163.456 -36.9065 -63.4736 -134.276 54.8999 -69.5332 22.6611 -39.9204 91.4735 TIMING: 131320 CPU: 343.941, 0.00256543/step Wall: 343.941, 0.00256543/step, 5.70095e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 131320 586.3501 1723.4444 1878.3118 91.7762 -220404.1780 19661.0927 114.0888 0.0000 31582.4247 -164766.6893 273.4115 -196349.1140 -164681.9248 273.7064 32.7212 65.8312 550609.4142 -5.2844 -5.6943 PRESSURE: 131360 233.459 -19.5189 142.694 -66.0887 144.043 -138.381 236.055 -80.0988 50.3116 GPRESSURE: 131360 286.373 -37.8638 92.6575 -106.392 146.13 -107.69 243.649 -77.9107 95.3589 PRESSAVG: 131360 -106.121 -20.4739 19.5903 -82.4997 25.0973 65.5768 126.906 96.9284 15.6342 GPRESSAVG: 131360 -102.395 -15.3284 25.1844 -85.6999 22.8056 71.7341 120.842 91.1489 14.9664 TIMING: 131360 CPU: 344.043, 0.00255368/step Wall: 344.043, 0.00255368/step, 2.83742e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 131360 603.5915 1668.5223 1874.3102 101.7959 -220720.6364 19784.9706 111.1307 0.0000 31799.8709 -164776.4442 275.2939 -196576.3151 -164693.8545 273.0412 142.6047 175.9539 549647.6277 -21.7966 -21.5411 PRESSURE: 131400 -170.836 -104.972 2.88459 -82.6936 -78.2177 36.5847 88.6581 128.222 -129.289 GPRESSURE: 131400 -145.938 -141.919 40.1793 -45.0192 -31.05 -45.3806 -0.382114 273.203 -109.938 PRESSAVG: 131400 70.6201 4.31775 40.8702 1.95711 -26.2787 -28.7352 125.877 51.7026 38.7621 GPRESSAVG: 131400 63.5646 9.35954 34.7868 0.00128983 -20.6712 -38.2272 133.566 60.2053 40.1792 TIMING: 131400 CPU: 344.145, 0.00255072/step Wall: 344.145, 0.00255072/step, 0 hours remaining, 206.417969 MB of memory in use. ENERGY: 131400 577.2782 1751.4079 1870.4873 104.4512 -220014.6519 19326.9190 104.1873 0.0000 31500.5519 -164779.3691 272.7027 -196279.9210 -164696.3759 273.1918 -126.1143 -95.6418 550998.6538 27.7012 27.6909 TCL: Setting parameter langevintemp to 278 TCL: Setting parameter langevinpistontemp to 278 TCL: Running for 600 steps PRESSURE: 131400 -173.376 -106.74 3.37452 -84.462 -78.3327 38.0682 89.1483 129.705 -134.732 GPRESSURE: 131400 -146.99 -142.211 40.343 -45.3113 -31.3743 -44.7701 -0.218149 273.813 -110.114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 131400 577.2782 1751.4079 1870.4873 104.4512 -220014.6524 19326.9190 104.1873 0.0000 31499.6001 -164780.3215 272.6945 -196279.9216 -164693.8805 272.6945 -128.8135 -96.1597 550998.6538 -128.8135 -96.1597 PRESSURE: 131440 181.926 -96.3232 78.0639 -48.5671 -346.081 129.431 123.299 192.902 -34.458 GPRESSURE: 131440 208.179 -104.304 14.222 -75.1297 -297.361 27.399 220.188 99.251 -11.4903 PRESSAVG: 131440 80.5407 -117.24 43.3705 -88.269 -81.8892 30.959 110.811 113.405 7.27264 GPRESSAVG: 131440 85.7465 -125.287 38.1169 -85.0441 -85.9741 29.578 113.449 106.13 6.73561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131440 CPU: 344.252, 0.00253405/step Wall: 344.252, 0.00253405/step, 0.000394186 hours remaining, 206.417969 MB of memory in use. ENERGY: 131440 598.4399 1763.5319 1853.7244 104.8759 -220266.8437 19570.8714 103.5487 0.0000 31539.2186 -164732.6330 273.0374 -196271.8515 -164642.2826 273.0999 -66.2042 -33.5574 550300.2317 1.9747 2.1693 PRESSURE: 131480 0.822172 99.9854 61.9971 217.416 99.1077 74.801 134.061 93.9256 -20.149 GPRESSURE: 131480 80.8795 74.5878 65.5821 246.176 177.411 102.671 69.2904 59.5125 -72.572 PRESSAVG: 131480 255.272 12.1721 90.551 94.2426 -96.5899 -26.488 143.344 21.0152 -13.7541 GPRESSAVG: 131480 259.248 15.9785 100.096 93.0212 -103.786 -16.8815 138.556 19.145 -11.9773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131480 CPU: 344.354, 0.00255321/step Wall: 344.354, 0.00255321/step, 0.000368797 hours remaining, 206.417969 MB of memory in use. ENERGY: 131480 574.6222 1708.3423 1859.1982 101.7068 -220397.3993 19626.9533 101.5004 0.0000 31674.9115 -164750.1646 274.2121 -196425.0761 -164665.3781 273.7630 26.5936 61.9060 549562.1701 48.3094 47.8282 PRESSURE: 131520 -120.354 60.6265 -14.4987 164.689 -8.03092 113.703 47.7801 60.1484 -196.159 GPRESSURE: 131520 -118.234 4.75188 45.2522 183.754 24.375 40.186 -3.81873 96.2573 -131.086 PRESSAVG: 131520 116.481 81.0473 39.1476 200.964 -104.944 1.91112 101.907 -18.0301 17.3568 GPRESSAVG: 131520 113.233 83.3742 39.4774 202.76 -101.168 -6.84799 107.668 -9.46011 16.3148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131520 CPU: 344.455, 0.00252402/step Wall: 344.455, 0.00252402/step, 0.000336536 hours remaining, 206.417969 MB of memory in use. ENERGY: 131520 601.1608 1766.4363 1847.9644 101.6877 -220180.5518 19415.9525 112.7602 0.0000 31694.5507 -164640.0392 274.3822 -196334.5899 -164545.8774 274.4459 -108.1812 -74.9816 550244.2740 9.6314 9.4601 PRESSURE: 131560 149.931 135.81 -104.455 179.636 -63.6781 95.3898 -8.14883 60.9243 -169.203 GPRESSURE: 131560 188.1 122.645 -113.545 239.381 -33.9926 65.0557 -112.119 96.0622 -134.288 PRESSAVG: 131560 135.577 171.57 -38.5788 244.199 -56.7086 74.1854 40.4966 30.1823 -141.803 GPRESSAVG: 131560 135.287 179.832 -37.9431 241.695 -53.8911 69.8519 33.5991 26.0185 -143.889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131560 CPU: 344.557, 0.00255872/step Wall: 344.557, 0.00255872/step, 0.000312733 hours remaining, 206.417969 MB of memory in use. ENERGY: 131560 540.8579 1717.9424 1860.0881 105.1972 -219888.4515 19344.6963 119.7907 0.0000 31609.0535 -164590.8254 273.6420 -196199.8789 -164500.1359 274.0129 -27.6500 6.6063 550086.2074 -20.9782 -20.8309 PRESSURE: 131600 -76.5084 163.358 -204.968 121.641 4.55278 110.61 -188.246 81.6617 -21.0563 GPRESSURE: 131600 -17.7994 85.7067 -242.91 104.717 59.0643 -9.08149 -140.441 134.279 -23.2769 PRESSAVG: 131600 89.5336 81.4598 -90.7206 96.5466 -29.9237 84.0297 -28.8944 52.8048 -75.8037 GPRESSAVG: 131600 94.349 67.3739 -90.7848 96.3953 -28.1175 88.7585 -25.044 51.0695 -81.2637 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131600 CPU: 344.659, 0.00254428/step Wall: 344.659, 0.00254428/step, 0.000282697 hours remaining, 206.417969 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: 131600 593.2048 1782.6002 1860.6689 98.2401 -220134.8793 19523.7097 110.7994 0.0000 31571.0257 -164594.6306 273.3128 -196165.6563 -164509.4240 272.8917 -31.0040 5.9960 550122.6807 -5.3980 -5.0107 PRESSURE: 131640 46.6284 -79.2906 -76.946 -163.422 38.2438 -49.5355 -117.27 -110.963 225.932 GPRESSURE: 131640 40.076 -29.1166 -103.664 -217.418 100.466 3.53315 -179.508 -84.3438 269.538 PRESSAVG: 131640 -122.256 83.3941 -29.759 17.2552 99.0959 20.1168 -42.7387 -29.0675 71.2063 GPRESSAVG: 131640 -130.48 92.8678 -27.8288 18.3111 100.817 25.2262 -47.8225 -33.3924 77.359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131640 CPU: 344.761, 0.00255553/step Wall: 344.761, 0.00255553/step, 0.000255553 hours remaining, 206.417969 MB of memory in use. ENERGY: 131640 611.5802 1720.2746 1884.3669 119.3287 -220440.2611 19755.3352 109.8908 0.0000 31608.7086 -164630.7760 273.6390 -196239.4846 -164544.4908 274.3319 103.6015 136.6935 550322.9611 16.0153 15.8988 PRESSURE: 131680 -256.999 189.377 36.4533 152.015 135.232 -91.9296 1.25388 -126.62 -201.144 GPRESSURE: 131680 -220.06 231.914 -64.1605 85.0679 185.837 -102.812 47.8424 -209.811 -186.85 PRESSAVG: 131680 -42.2922 59.7017 3.10053 -22.9494 82.1338 -48.859 -44.1805 -97.6506 6.75905 GPRESSAVG: 131680 -41.4285 63.7501 2.23943 -33.6551 82.3334 -51.4095 -37.0584 -103.166 4.48955 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131680 CPU: 344.864, 0.00255942/step Wall: 344.864, 0.00255942/step, 0.000227504 hours remaining, 206.417969 MB of memory in use. ENERGY: 131680 601.2296 1751.6824 1883.4542 107.0135 -220371.3730 19622.6570 107.5626 0.0000 31656.1132 -164641.6604 274.0494 -196297.7736 -164560.3637 274.6495 -107.6373 -73.6908 550394.3311 15.5336 15.1315 PRESSURE: 131720 -357.948 106.136 -114.398 162.01 -307.376 3.48317 -49.4882 -26.6195 -106.104 GPRESSURE: 131720 -300.33 157.343 -169.049 121.041 -240.531 100.284 -88.3845 -39.9315 -133.807 PRESSAVG: 131720 -150.566 111.233 -68.3517 132.296 27.496 80.6358 -63.5931 51.0251 18.6195 GPRESSAVG: 131720 -145.748 107.369 -75.942 138.29 25.1976 88.5104 -60.4195 48.3642 16.1699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131720 CPU: 344.966, 0.00256043/step Wall: 344.966, 0.00256043/step, 0.000199144 hours remaining, 206.417969 MB of memory in use. ENERGY: 131720 578.1871 1751.1487 1876.5629 108.6902 -219843.7934 19120.3415 113.6593 0.0000 31600.9552 -164694.2486 273.5719 -196295.2037 -164599.1971 273.4519 -257.1427 -224.8891 551224.2272 -34.8168 -34.7933 PRESSURE: 131760 -63.4715 -35.3128 -171.426 -5.264 -119.311 11.3089 -38.0588 37.24 235.623 GPRESSURE: 131760 42.3771 -13.8807 -242.19 38.053 -120.715 34.5075 -72.9917 61.3655 254.381 PRESSAVG: 131760 36.2449 -9.01173 -78.1939 38.2159 -156.959 10.9962 28.8818 4.55613 146.024 GPRESSAVG: 131760 36.828 -5.51332 -79.3785 38.4105 -160.864 -1.61717 19.0511 16.5067 150.677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131760 CPU: 345.068, 0.00255702/step Wall: 345.068, 0.00255702/step, 0.000170468 hours remaining, 206.417969 MB of memory in use. ENERGY: 131760 563.1545 1716.3137 1862.7143 90.7884 -220242.7482 19523.4059 105.2216 0.0000 31668.2559 -164712.8939 274.1545 -196381.1498 -164620.3393 273.7448 17.6136 58.6811 550628.2979 8.4365 8.8804 PRESSURE: 131800 319.218 117.548 64.2343 121.587 -74.1421 -159.724 179.165 -95.9719 97.3948 GPRESSURE: 131800 357.337 150.154 99.2564 160.575 1.66767 -143.592 186.734 -156.54 83.2688 PRESSAVG: 131800 80.2013 69.8064 -78.7523 86.7805 -112.797 -65.4213 53.2364 -19.2148 44.6876 GPRESSAVG: 131800 71.3657 60.6011 -56.0994 89.3059 -102.06 -62.1083 52.3384 -19.9933 42.1079 TIMING: 131800 CPU: 345.171, 0.00256343/step Wall: 345.171, 0.00256343/step, 0.000142413 hours remaining, 206.417969 MB of memory in use. ENERGY: 131800 594.9858 1700.3923 1860.9679 107.2430 -220205.2295 19630.6516 100.0700 0.0000 31504.5056 -164706.4133 272.7369 -196210.9190 -164624.7985 273.6790 114.1570 147.4244 551325.7657 4.0306 3.8044 PRESSURE: 131840 278.347 112.557 58.2155 150.774 103.957 -45.4825 78.6933 11.4112 76.5436 GPRESSURE: 131840 336.2 70.8433 23.3222 170.672 117.225 -156.492 59.2885 99.9161 117.727 PRESSAVG: 131840 95.8261 -6.91836 53.3425 11.4566 -76.3202 -122.418 129.844 -60.0469 -6.51347 GPRESSAVG: 131840 101.53 0.571425 37.8534 9.03084 -84.4634 -127.039 130.671 -64.512 -4.85098 TIMING: 131840 CPU: 345.274, 0.00257616/step Wall: 345.274, 0.00257616/step, 0.000114496 hours remaining, 206.417969 MB of memory in use. ENERGY: 131840 590.5228 1724.7988 1858.9526 95.8461 -220286.6435 19713.8946 107.2015 0.0000 31489.6802 -164705.7469 272.6086 -196195.4271 -164617.5208 273.0795 152.9492 190.3839 551347.4802 4.3308 4.0719 PRESSURE: 131880 160.907 -153.14 65.8614 34.376 86.7706 4.32179 8.77313 74.1205 45.6115 GPRESSURE: 131880 188.726 -188.192 79.7125 9.18179 144.369 -39.6909 -46.046 65.364 64.6096 PRESSAVG: 131880 111.061 -18.6511 -5.2075 97.5653 -8.17326 -45.1687 -37.6958 24.1659 -55.5807 GPRESSAVG: 131880 108.804 -16.3969 -2.1067 94.2197 -3.92351 -34.7815 -37.2791 20.0528 -59.0257 TIMING: 131880 CPU: 345.376, 0.00255478/step Wall: 345.376, 0.00255478/step, 8.51593e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 131880 629.6234 1744.8431 1876.0579 108.1140 -220617.4367 19818.7458 108.3995 0.0000 31664.2510 -164667.4020 274.1199 -196331.6529 -164575.4591 273.1481 97.7629 132.5681 551379.6192 15.7691 15.2848 PRESSURE: 131920 -87.3598 -98.0252 -46.1112 105.73 -162.981 109.001 -90.9334 112.926 -110.368 GPRESSURE: 131920 -67.5456 -96.4092 -73.2509 99.6758 -123.114 121.511 -144.243 157.295 -54.1007 PRESSAVG: 131920 48.1037 -144.858 -92.6672 67.1179 -289.859 20.8333 -158.587 52.4746 200.846 GPRESSAVG: 131920 47.314 -138.803 -96.2973 73.3373 -292.255 8.88429 -151.705 72.9728 203.497 TIMING: 131920 CPU: 345.479, 0.00256098/step Wall: 345.479, 0.00256098/step, 5.69107e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 131920 588.4913 1782.3429 1885.6082 97.4777 -220524.2719 19629.4427 108.8687 0.0000 31774.9901 -164657.0504 275.0785 -196432.0405 -164564.3075 273.9674 -120.2363 -81.5866 551612.6893 -13.6366 -13.8147 PRESSURE: 131960 -89.3949 61.4053 -123.059 208.905 -7.78541 171.272 -44.4514 138.449 80.9156 GPRESSURE: 131960 -66.0403 63.2955 -87.122 218.58 44.7471 222.852 16.8064 49.4882 117.255 PRESSAVG: 131960 -39.0502 -36.2785 61.4871 136.85 -27.625 34.5525 85.7525 13.7754 69.2705 GPRESSAVG: 131960 -37.4134 -52.9127 69.4452 140.426 -32.5876 51.2886 83.8568 -0.487786 73.0312 TIMING: 131960 CPU: 345.581, 0.00256298/step Wall: 345.581, 0.00256298/step, 2.84775e-05 hours remaining, 206.417969 MB of memory in use. ENERGY: 131960 586.3499 1761.7524 1863.7331 93.0259 -220251.1910 19621.9873 111.9663 0.0000 31554.3211 -164658.0550 273.1682 -196212.3761 -164568.1969 273.7184 -5.4216 31.9872 550970.0012 0.8651 1.0101 PRESSURE: 132000 -129.074 -62.8537 49.0593 35.887 -127.675 148.841 129.213 92.1822 23.1442 GPRESSURE: 132000 -68.2045 -16.4062 0.299953 -4.80326 -102.78 215.717 152.176 95.6398 37.537 PRESSAVG: 132000 -25.5955 -71.2817 -79.1799 53.1717 -44.5138 102.291 21.471 60.3257 110.736 GPRESSAVG: 132000 -22.7444 -62.2664 -84.0838 47.4266 -39.4512 90.7261 22.2374 67.6805 103.385 TIMING: 132000 CPU: 345.685, 0.00259936/step Wall: 345.685, 0.00259936/step, 0 hours remaining, 206.417969 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: 132000 630.5511 1743.6612 1874.2481 98.9393 -220470.4361 19556.3506 102.4218 0.0000 31830.3999 -164633.8642 275.5582 -196464.2641 -164548.2167 274.4299 -77.8682 -44.4823 550775.5830 13.5423 13.7299 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 -134.863 -67.6742 51.7808 31.0667 -126.709 149.187 131.934 92.5285 20.7281 GPRESSURE: 132000 -68.8508 -16.5562 -0.130976 -4.95311 -103.135 214.717 151.746 94.64 38.4005 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 630.5511 1743.6612 1874.2481 98.9393 -220470.4368 19556.3506 102.4218 0.0000 31829.4325 -164634.8322 275.5498 -196464.2647 -164549.1473 275.5498 -80.2813 -44.5284 550775.5830 -80.2813 -44.5284 PRESSURE: 132040 -147.154 74.2984 10.4641 112.348 -124.349 -25.5876 14.0623 -103.107 177.596 GPRESSURE: 132040 -127.272 73.3942 -10.3187 116.482 -61.606 14.1355 -18.4659 -90.1729 201.129 PRESSAVG: 132040 -187.852 -31.2732 16.8703 37.6635 -55.7465 86.7389 64.0296 21.4734 76.7134 GPRESSAVG: 132040 -192.083 -26.1238 16.0172 30.6859 -59.4759 92.3485 62.1307 19.4404 85.0608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132040 CPU: 345.834, 0.0025567/step Wall: 345.834, 0.0025567/step, 0.00039771 hours remaining, 206.417969 MB of memory in use. ENERGY: 132040 577.1300 1774.0312 1872.5509 103.4804 -220220.0848 19526.9238 101.7530 0.0000 31673.8076 -164590.4078 274.2026 -196264.2155 -164494.3968 274.3298 -31.3023 4.0836 550837.6279 -55.6284 -55.4994 LDB: ============= START OF LOAD BALANCING ============== 349.495 LDB: ============== END OF LOAD BALANCING =============== 349.495 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 349.497 PRESSURE: 132080 -86.2012 34.7212 21.4298 17.9389 144.78 114.738 -10.1993 78.9091 271.857 GPRESSURE: 132080 -11.1494 42.0466 21.7509 90.9864 156.026 -3.8121 -80.7967 129.516 287.383 PRESSAVG: 132080 -49.8005 32.1399 105.792 39.2459 -108.539 43.6791 81.8404 -30.5717 123.559 GPRESSAVG: 132080 -48.5543 25.9422 108.491 52.5331 -106.883 39.4037 75.5278 -31.1509 120.152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132080 CPU: 345.939, 0.00263051/step Wall: 345.939, 0.00263051/step, 0.000379963 hours remaining, 206.429688 MB of memory in use. ENERGY: 132080 564.9470 1801.3428 1864.7941 100.4236 -220229.5324 19666.6471 105.7112 0.0000 31607.4759 -164518.1907 273.6283 -196125.6665 -164421.6719 273.7037 110.1455 144.0866 550325.6663 -11.5935 -11.7618 PRESSURE: 132120 -9.76073 130.868 9.20586 8.69307 -39.6264 -49.8325 -28.333 -48.6047 287.04 GPRESSURE: 132120 -44.9831 135.483 -11.0674 -35.9921 35.1851 7.97175 -31.9763 -122.107 350.376 PRESSAVG: 132120 -19.1752 -5.08487 -64.614 -85.7495 50.7679 -83.6012 -100.146 -95.0543 112.788 GPRESSAVG: 132120 -18.2846 2.56983 -78.1426 -91.1072 49.665 -79.8751 -88.3519 -101.263 112.867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132120 CPU: 346.042, 0.00257105/step Wall: 346.042, 0.00257105/step, 0.000342806 hours remaining, 206.429688 MB of memory in use. ENERGY: 132120 603.7896 1743.6215 1880.2028 96.0170 -220299.5946 19729.2688 102.7843 0.0000 31594.0588 -164549.8519 273.5122 -196143.9107 -164460.8128 274.2155 79.2175 113.5258 549760.8448 48.1269 48.0823 PRESSURE: 132160 -200.377 -204.222 -136.883 -253.459 -91.9446 -30.9781 -143.694 -22.3069 37.3846 GPRESSURE: 132160 -169.245 -134.919 -160.303 -271.716 -10.705 -37.2654 -139.168 -69.2517 23.9341 PRESSAVG: 132160 -48.6728 -46.7347 -6.87614 -135.369 21.2844 29.1201 -24.9657 35.8523 142.916 GPRESSAVG: 132160 -47.1125 -57.4465 -0.257902 -129.535 23.151 22.6281 -30.1787 43.976 138.638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132160 CPU: 346.145, 0.00256169/step Wall: 346.145, 0.00256169/step, 0.000313096 hours remaining, 206.429688 MB of memory in use. ENERGY: 132160 621.3342 1729.9577 1872.9539 109.6312 -220023.0629 19409.9856 108.3188 0.0000 31642.1786 -164528.7029 273.9288 -196170.8815 -164439.9247 273.9519 -84.9792 -52.0054 550699.0626 38.5092 38.2255 LDB: ============= START OF LOAD BALANCING ============== 349.754 LDB: Largest compute 5788 load 0.018547 is 15.5% of average load 0.119773 LDB: Average compute 0.001360 is 1.1% of average load 0.119773 LDB: TIME 349.758 LOAD: AVG 0.119773 MAX 0.17159 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.43 MB LDB: TIME 349.758 LOAD: AVG 0.119773 MAX 0.17159 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.43 MB LDB: TIME 349.758 LOAD: AVG 0.119773 MAX 0.17159 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 349.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 349.764 PRESSURE: 132200 -29.9838 -65.3358 111.45 -39.8591 -309.48 45.0155 163.278 67.8406 -310.404 GPRESSURE: 132200 -23.0756 -88.3986 167.017 1.66822 -223.948 -8.17366 125.497 100.549 -281.557 PRESSAVG: 132200 0.855252 -75.514 -7.59633 -75.8499 -31.8228 26.5777 12.43 41.8391 13.0713 GPRESSAVG: 132200 -2.24628 -82.8309 -2.02713 -74.6347 -29.2431 17.5144 14.195 37.1725 14.4625 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132200 CPU: 346.259, 0.00285391/step Wall: 346.259, 0.00285391/step, 0.000317102 hours remaining, 204.949219 MB of memory in use. ENERGY: 132200 618.1906 1772.0035 1861.3465 110.1533 -219941.7682 19422.6299 102.6928 0.0000 31569.0396 -164485.7120 273.2956 -196054.7516 -164391.0749 273.6487 -216.6226 -176.1934 551128.3575 -5.9654 -5.6756 PRESSURE: 132240 -176.37 4.03578 90.13 93.034 -99.9465 -115.303 126.737 -73.3739 43.1219 GPRESSURE: 132240 -180.269 58.3894 177.646 102.711 -43.1407 -160.313 61.8395 38.9697 88.3715 PRESSAVG: 132240 -13.3284 -82.2524 37.6089 -26.0244 -32.0892 29.6 104.925 64.5637 18.6824 GPRESSAVG: 132240 -14.5211 -76.3693 44.7206 -27.7505 -30.701 37.5588 95.0706 65.9775 18.9508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132240 CPU: 346.362, 0.00257863/step Wall: 346.362, 0.00257863/step, 0.000257863 hours remaining, 204.949219 MB of memory in use. ENERGY: 132240 569.0757 1765.3552 1860.8114 106.6589 -219832.7302 19327.5625 109.9221 0.0000 31734.2660 -164359.0784 274.7260 -196093.3445 -164269.1497 275.0855 -77.7317 -45.0128 551946.7111 -8.9118 -8.7571 PRESSURE: 132280 179.151 -186.494 94.1084 -28.1695 -67.8334 35.8196 58.5848 61.6097 -19.1521 GPRESSURE: 132280 239.24 -214.433 103.848 -1.22883 -16.9488 43.5579 2.76451 114.971 -19.9344 PRESSAVG: 132280 7.78492 -2.73485 73.4877 130.335 -84.686 -70.6678 69.3514 -35.0643 -32.2927 GPRESSAVG: 132280 7.99562 -2.77443 65.7059 127.293 -87.3679 -74.0608 71.8232 -29.572 -29.7122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132280 CPU: 346.464, 0.00256079/step Wall: 346.464, 0.00256079/step, 0.000227626 hours remaining, 204.949219 MB of memory in use. ENERGY: 132280 569.7059 1763.6570 1869.9203 93.9911 -219866.9958 19385.2977 115.8839 0.0000 31736.6842 -164331.8558 274.7469 -196068.5400 -164238.2223 274.2960 30.7218 67.4521 550993.4021 -36.3979 -36.3615 PRESSURE: 132320 60.283 -35.5753 97.5202 94.568 -134.709 -6.32426 61.9227 32.3162 -158.941 GPRESSURE: 132320 125.252 -3.01979 132.005 39.3866 -111.346 -30.3049 28.9971 32.6233 -132.383 PRESSAVG: 132320 144.644 -116.219 14.8277 33.1586 -81.5949 69.4941 -21.0682 97.0483 -58.4083 GPRESSAVG: 132320 147.164 -108.247 2.10771 28.6872 -84.8039 81.0514 -9.50282 91.4842 -58.505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132320 CPU: 346.567, 0.00255831/step Wall: 346.567, 0.00255831/step, 0.00019898 hours remaining, 204.949219 MB of memory in use. ENERGY: 132320 584.0786 1788.8131 1869.9600 94.4101 -220023.2572 19550.3044 111.5276 0.0000 31795.4656 -164228.6979 275.2558 -196024.1634 -164137.8776 274.4845 -77.7888 -39.4925 551288.5551 1.5469 1.2852 PRESSURE: 132360 -94.2055 84.6595 185.634 104.543 55.2924 -82.1313 186.735 -24.2724 255.507 GPRESSURE: 132360 -68.2314 11.4374 243.199 90.3633 137.568 -42.3393 241.238 -24.5764 251.038 PRESSAVG: 132360 -8.91739 25.6996 106.557 96.037 -40.4487 -38.6013 68.0214 3.92091 1.12707 GPRESSAVG: 132360 -5.543 10.5991 104.64 105.094 -40.3137 -51.5649 67.0109 12.3104 -1.53491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132360 CPU: 346.669, 0.00256577/step Wall: 346.669, 0.00256576/step, 0.000171051 hours remaining, 204.949219 MB of memory in use. ENERGY: 132360 579.8602 1782.0800 1846.1874 98.6504 -220158.8266 19530.4754 109.6840 0.0000 31977.6459 -164234.2432 276.8329 -196211.8891 -164142.0307 275.7261 72.1979 106.7916 549707.5497 -16.0797 -15.7972 PRESSURE: 132400 328.847 35.5076 149.627 -13.2852 250.107 17.1147 182.689 68.1206 105.362 GPRESSURE: 132400 366.276 24.8944 81.1893 35.9183 329.56 123.571 197.042 -14.045 99.8817 PRESSAVG: 132400 40.3653 -9.69182 96.2987 -23.5598 156.738 42.6235 139.275 104.232 -98.7064 GPRESSAVG: 132400 40.929 -6.08706 102.408 -24.8507 158.169 57.2903 146.775 102.922 -101.199 TIMING: 132400 CPU: 346.772, 0.00256155/step Wall: 346.772, 0.00256156/step, 0.000142309 hours remaining, 204.949219 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: 132400 576.5848 1752.1100 1878.2957 103.3417 -220261.9807 19684.8890 119.0401 0.0000 31970.9392 -164176.7804 276.7749 -196147.7195 -164095.8087 275.6123 228.1054 265.2390 549767.4573 32.7990 32.6328 PRESSURE: 132440 -198.117 83.6506 25.3487 -28.7944 26.8205 -96.6039 8.32126 -63.0644 180.016 GPRESSURE: 132440 -152.233 93.7709 22.8451 -49.9209 85.3427 21.535 34.736 -26.5137 173.658 PRESSAVG: 132440 -51.8765 115.988 21.0341 29.0726 6.53834 56.9876 16.3232 92.1096 119.971 GPRESSAVG: 132440 -53.3783 118.514 25.9355 22.0249 5.1489 58.8508 6.66422 83.8358 122.35 TIMING: 132440 CPU: 346.874, 0.0025676/step Wall: 346.874, 0.0025676/step, 0.000114115 hours remaining, 204.949219 MB of memory in use. ENERGY: 132440 598.4604 1761.1537 1860.3075 98.3852 -219617.6351 19338.4543 126.4473 0.0000 31759.2423 -164075.1845 274.9422 -195834.4268 -163983.3450 275.7529 2.9065 35.5893 550500.5601 24.8776 24.7067 PRESSURE: 132480 -373.594 46.7057 -44.0696 -35.3114 -144.541 109.304 12.0543 72.0322 -207.27 GPRESSURE: 132480 -334.026 94.0115 -53.1441 -54.144 -114.631 167.298 -15.0021 16.0602 -177.382 PRESSAVG: 132480 -59.9653 5.3342 -7.8549 -94.973 63.2026 19.2494 9.03069 18.6626 -25.1778 GPRESSAVG: 132480 -64.9931 11.5281 -5.97337 -98.7115 64.83 8.17788 8.0562 19.9432 -22.948 TIMING: 132480 CPU: 346.977, 0.00256801/step Wall: 346.977, 0.00256801/step, 8.56004e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 132480 618.2768 1769.9130 1899.7373 97.8460 -219373.6161 19071.1843 113.8495 0.0000 31767.7718 -164035.0376 275.0160 -195802.8094 -163948.3541 275.6314 -241.8015 -208.6797 551547.1440 -7.3135 -7.7037 PRESSURE: 132520 -463.357 134.194 42.7175 85.9316 -10.0566 53.6507 97.4006 -12.7025 89.0468 GPRESSURE: 132520 -496.882 90.5716 85.2167 37.2578 107.613 23.309 133.448 53.4377 116.296 PRESSAVG: 132520 -122.828 84.3632 -35.8709 8.97597 50.2585 103.929 20.7976 55.6452 1.47629 GPRESSAVG: 132520 -121.619 77.5309 -33.3625 13.2181 47.4676 110.164 20.2153 57.9916 3.50438 TIMING: 132520 CPU: 347.08, 0.00256411/step Wall: 347.08, 0.00256411/step, 5.69803e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 132520 628.5840 1777.9611 1870.1896 100.6046 -219724.2346 19329.1944 110.6846 0.0000 31964.0327 -163942.9837 276.7151 -195907.0164 -163857.4943 275.9544 -128.1224 -90.9907 551554.2756 -23.6977 -23.5491 PRESSURE: 132560 -63.9623 -86.772 63.4673 -199.967 190.908 -27.0673 59.264 -97.1828 -238.318 GPRESSURE: 132560 -65.8815 -58.4804 10.7942 -186.351 126.175 -90.211 94.1807 -99.9086 -68.3571 PRESSAVG: 132560 -92.8452 -37.2876 18.6572 -117.142 158.453 49.5107 44.374 -23.8329 22.7614 GPRESSAVG: 132560 -91.1415 -31.9941 8.95341 -111.473 160.905 48.7988 48.7653 -24.7013 18.9752 TIMING: 132560 CPU: 347.182, 0.00254474/step Wall: 347.182, 0.00254474/step, 2.82749e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 132560 637.9916 1709.8975 1893.7814 117.3185 -219878.4720 19643.4781 111.7354 0.0000 31814.2603 -163950.0093 275.4185 -195764.2695 -163861.4054 276.1768 -37.1240 -2.6880 551265.8651 29.4564 29.5796 PRESSURE: 132600 41.2075 30.7239 37.8032 -57.7261 138.907 -22.24 19.0714 -75.943 166.392 GPRESSURE: 132600 95.6352 63.6181 -78.4833 -89.6399 195.857 50.553 25.3252 -113.486 162.536 PRESSAVG: 132600 13.6333 -57.7711 64.6792 -161.304 17.4555 -36.0322 59.1528 -98.9748 -64.7848 GPRESSAVG: 132600 11.9943 -62.2048 62.031 -161.661 13.9676 -30.1944 53.509 -108.14 -60.5676 TIMING: 132600 CPU: 347.283, 0.00252955/step Wall: 347.283, 0.00252955/step, 0 hours remaining, 204.949219 MB of memory in use. ENERGY: 132600 594.2178 1732.4616 1859.4827 100.9367 -219672.4325 19558.0510 108.7420 0.0000 31763.0241 -163955.5166 274.9749 -195718.5407 -163871.5614 275.6174 115.5023 151.3427 550998.6004 -11.2320 -11.5353 TCL: Setting parameter langevintemp to 280 TCL: Setting parameter langevinpistontemp to 280 TCL: Running for 600 steps PRESSURE: 132600 42.0208 29.1451 38.2409 -59.3044 138.748 -24.1832 19.5093 -77.8863 167.929 GPRESSURE: 132600 94.7703 63.8636 -78.5722 -89.3938 195.576 50.056 25.2366 -113.983 162.313 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 132600 594.2178 1732.4616 1859.4827 100.9367 -219672.4317 19558.0509 108.7420 0.0000 31762.0621 -163956.4778 274.9666 -195718.5399 -163867.0734 274.9666 116.2323 150.8866 550998.6004 116.2323 150.8866 PRESSURE: 132640 -242.278 77.392 1.35612 -43.5339 -89.2121 51.8207 -3.5531 28.4603 -313.626 GPRESSURE: 132640 -171.246 23.5987 20.9876 -10.6083 -146.167 46.8057 33.5676 46.0465 -209.977 PRESSAVG: 132640 -21.2776 27.3181 63.6895 -69.4458 99.9213 79.8419 63.5771 32.4721 83.7425 GPRESSAVG: 132640 -16.3584 32.9282 78.6716 -75.1695 96.0064 73.4298 60.6375 43.9443 82.9601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132640 CPU: 347.39, 0.00255091/step Wall: 347.39, 0.00255091/step, 0.000396808 hours remaining, 204.949219 MB of memory in use. ENERGY: 132640 594.0435 1724.0571 1862.4001 117.6692 -219742.1734 19510.3009 113.0347 0.0000 31851.7508 -163968.9171 275.7431 -195820.6679 -163874.7114 275.9346 -215.0386 -175.7967 552022.8650 54.1288 54.2027 PRESSURE: 132680 30.4475 46.285 70.939 -10.1549 -139.056 -189.432 8.15735 -125.571 -48.0415 GPRESSURE: 132680 82.0107 79.6529 57.2251 -10.9093 -101.816 -87.9639 47.7535 -123.76 -32.8334 PRESSAVG: 132680 -90.3019 47.5461 69.7899 -42.2647 -13.5392 -161.486 25.1115 -141.674 1.78982 GPRESSAVG: 132680 -89.0197 50.0945 58.3479 -43.9401 -9.31492 -165.392 30.8752 -140.521 -3.17654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132680 CPU: 347.492, 0.00254973/step Wall: 347.492, 0.00254972/step, 0.000368294 hours remaining, 204.949219 MB of memory in use. ENERGY: 132680 610.0058 1766.1814 1857.4304 105.6520 -219648.1002 19387.1518 117.0005 0.0000 31910.6902 -163893.9881 276.2533 -195804.6783 -163798.1478 276.7795 -52.2168 -17.5462 551345.5771 -34.0171 -33.8370 PRESSURE: 132720 -53.5443 -59.8767 58.1796 -35.7164 137.608 54.646 25.2065 96.4574 -122.863 GPRESSURE: 132720 18.2471 -6.56156 66.631 -101.573 196.569 5.01354 107.088 164.545 -145.826 PRESSAVG: 132720 16.0953 24.6439 119.185 13.4674 -10.7476 -20.5552 82.9809 44.6117 -35.9312 GPRESSAVG: 132720 17.4719 24.3446 118.603 21.0289 -13.0559 -18.7853 84.8267 38.5699 -35.6985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132720 CPU: 347.596, 0.00258314/step Wall: 347.596, 0.00258313/step, 0.000344418 hours remaining, 204.949219 MB of memory in use. ENERGY: 132720 618.0498 1728.8714 1903.6353 112.2245 -219526.4575 19357.9760 115.3349 0.0000 31922.9881 -163767.3775 276.3598 -195690.3656 -163673.2572 276.3335 -12.9329 22.9968 550921.6065 -10.1945 -10.4275 PRESSURE: 132760 -34.3436 168.452 96.1111 242.82 -110.977 -24.0004 52.2324 17.5025 -165.683 GPRESSURE: 132760 -31.3766 276.841 86.8504 206.586 -40.0236 -20.6225 87.2715 159.993 -132.413 PRESSAVG: 132760 48.5206 42.4629 57.8893 97.1435 4.71945 -107.866 26.007 -66.9579 -94.8315 GPRESSAVG: 132760 41.105 32.4884 68.822 99.4093 13.7998 -106.265 16.102 -63.8922 -96.7889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132760 CPU: 347.699, 0.00258016/step Wall: 347.699, 0.00258016/step, 0.000315353 hours remaining, 204.949219 MB of memory in use. ENERGY: 132760 642.4773 1776.8669 1870.2381 107.3227 -219162.9404 19228.2874 122.4667 0.0000 31595.2075 -163820.0738 273.5221 -195415.2813 -163735.2730 275.8297 -103.6677 -67.9378 551062.2832 -13.8638 -13.9614 PRESSURE: 132800 515.407 -6.04436 65.5636 81.0339 33.8319 -52.5223 -22.2493 -8.15599 327.062 GPRESSURE: 132800 585.687 -0.876203 -51.8858 84.2036 71.4762 24.0004 15.5404 -44.1973 309.74 PRESSAVG: 132800 132.313 105.815 78.1336 190.016 -55.7163 5.44188 9.61759 51.1386 15.9712 GPRESSAVG: 132800 127.915 110.673 77.7307 192.191 -59.6228 6.89712 9.13379 48.6057 23.6226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132800 CPU: 347.801, 0.0025531/step Wall: 347.801, 0.0025531/step, 0.000283678 hours remaining, 204.949219 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: 132800 568.6293 1768.4197 1881.7105 105.8464 -219980.1691 19679.7551 117.9698 0.0000 32066.9893 -163790.8491 277.6064 -195857.8384 -163707.8411 275.7140 292.1003 322.3010 550389.6920 30.8560 30.6381 PRESSURE: 132840 -127.027 -39.2785 -164.183 2.12836 -61.6574 -34.6332 -137.227 -55.9362 -115.848 GPRESSURE: 132840 -111.158 52.2164 -176.727 -32.3977 6.66278 -109.69 -204.384 10.7816 -101.72 PRESSAVG: 132840 35.7717 24.457 24.1362 82.3588 -55.55 -167.675 -9.8301 -158.885 55.7227 GPRESSAVG: 132840 40.3671 24.3232 15.445 73.3563 -57.8414 -172.883 -5.26455 -152.023 53.5458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132840 CPU: 347.903, 0.00254591/step Wall: 347.903, 0.00254591/step, 0.000254591 hours remaining, 204.949219 MB of memory in use. ENERGY: 132840 594.5470 1735.7055 1904.3213 92.1465 -219614.4971 19356.9119 117.4930 0.0000 32097.5959 -163715.7760 277.8714 -195813.3719 -163625.1498 276.8256 -101.5108 -68.7382 551192.0555 11.9815 12.0238 PRESSURE: 132880 -12.6583 85.4304 66.7998 119.119 135.071 143.285 167.651 65.1134 6.21796 GPRESSURE: 132880 42.599 7.19874 54.7159 105.33 140.758 198.948 117.173 -43.805 52.1496 PRESSAVG: 132880 37.3251 0.743099 -116.94 50.2569 -87.3631 54.1945 -44.9981 -3.45263 22.2792 GPRESSAVG: 132880 40.1073 -3.17905 -111.436 49.3172 -85.9372 56.5607 -49.1033 -6.86019 17.7158 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132880 CPU: 348.005, 0.00256332/step Wall: 348.005, 0.00256332/step, 0.000227851 hours remaining, 204.949219 MB of memory in use. ENERGY: 132880 595.9479 1788.5469 1894.9887 92.8852 -219532.8567 19438.9197 113.5623 0.0000 31851.2984 -163756.7077 275.7391 -195608.0060 -163663.2886 276.8363 42.8770 78.5020 551190.1668 -9.2530 -9.3713 PRESSURE: 132920 -340.913 -78.5202 -51.2297 -46.1751 -305.33 51.086 51.2027 43.4522 -55.958 GPRESSURE: 132920 -317.122 -98.7852 -78.5275 -29.1672 -217.662 50.9404 108.226 -16.6434 -68.1476 PRESSAVG: 132920 -110.42 29.3648 -10.9541 63.3601 1.0184 -34.7507 100.904 -87.3758 65.5171 GPRESSAVG: 132920 -110.693 33.8494 -11.6034 66.6884 4.06137 -35.7552 111.375 -89.4531 64.3696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132920 CPU: 348.108, 0.00255494/step Wall: 348.108, 0.00255493/step, 0.000198717 hours remaining, 204.949219 MB of memory in use. ENERGY: 132920 587.3140 1776.4752 1871.4514 89.2771 -219087.1207 19047.1130 104.8159 0.0000 31820.2002 -163790.4739 275.4699 -195610.6740 -163702.5135 275.7453 -234.0667 -200.9772 552045.0418 -14.6283 -14.0872 PRESSURE: 132960 -273.294 -63.1507 -47.1926 16.7364 82.3337 13.742 -28.4095 77.1068 -127.873 GPRESSURE: 132960 -218.466 -61.1619 17.6173 -34.8645 119.498 -8.13637 -38.7186 35.8005 -108.725 PRESSAVG: 132960 -89.861 -92.4909 -88.626 -51.5168 22.7248 -34.6949 -21.0742 4.35446 96.325 GPRESSAVG: 132960 -87.1753 -95.3238 -94.7603 -47.164 17.9003 -34.9242 -25.5041 7.32478 98.0977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132960 CPU: 348.21, 0.00255935/step Wall: 348.21, 0.00255935/step, 0.000170623 hours remaining, 204.949219 MB of memory in use. ENERGY: 132960 597.3087 1770.7984 1874.1741 94.7698 -219593.8032 19420.2811 103.4171 0.0000 31969.3441 -163763.7099 276.7611 -195733.0539 -163668.6352 276.8500 -106.2779 -69.2311 551158.0305 9.7296 9.6076 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133000 49.7076 -8.84158 47.4806 0.366815 41.0759 -86.0406 41.0039 -51.4469 -12.8526 GPRESSURE: 133000 102.203 30.3802 131.677 -51.4077 70.7246 -91.6022 97.8332 6.35052 25.5397 PRESSAVG: 133000 -100.664 -48.2092 61.846 12.065 -12.4834 0.789761 54.0036 56.0445 42.7024 GPRESSAVG: 133000 -105.137 -47.3545 67.8296 6.25299 -14.7676 1.33982 63.19 53.6644 50.4612 TIMING: 133000 CPU: 348.347, 0.00342567/step Wall: 348.347, 0.00342567/step, 0.000190315 hours remaining, 204.949219 MB of memory in use. ENERGY: 133000 628.3229 1797.3643 1879.9042 97.9846 -219459.3404 19423.8792 103.3271 0.0000 31713.1489 -163815.4092 274.5432 -195528.5581 -163727.3841 276.7898 25.9770 66.1559 550866.4967 -23.4817 -23.1480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 PRESSURE: 133040 153.657 -168.509 52.9731 -145.196 275.874 19.1578 72.4845 -8.22436 64.2024 GPRESSURE: 133040 182.88 -70.2628 71.2552 -180.917 284.326 29.8421 81.9778 11.8361 124.919 PRESSAVG: 133040 -82.0436 -221.729 90.8027 -209.967 115.394 42.1533 100.769 48.0567 74.5326 GPRESSAVG: 133040 -83.9532 -217.516 93.9187 -208.487 121.163 43.1072 92.6315 58.4083 70.477 TIMING: 133040 CPU: 348.452, 0.00261068/step Wall: 348.452, 0.00261069/step, 0.00011603 hours remaining, 204.949219 MB of memory in use. ENERGY: 133040 539.3638 1788.0317 1882.4388 98.5511 -219792.8530 19691.0577 100.3797 0.0000 31834.1834 -163858.8467 275.5910 -195693.0302 -163765.8729 276.5236 164.5777 197.3749 550788.2069 35.9611 35.8954 PRESSURE: 133080 -164.512 -205.485 -82.6909 -211.702 59.3326 1.72063 -89.5103 -60.2432 -210.961 GPRESSURE: 133080 -154.329 -194.245 -110.852 -186.665 84.5874 -16.1809 -126.486 -74.6618 -143.25 PRESSAVG: 133080 -23.4396 -128.203 -14.2664 -118.832 139.288 -49.7357 -23.5029 -99.5957 -64.4926 GPRESSAVG: 133080 -19.5117 -128.634 -17.898 -120.53 132.95 -51.1743 -19.8956 -99.7928 -61.2747 TIMING: 133080 CPU: 348.554, 0.00256614/step Wall: 348.554, 0.00256614/step, 8.55379e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 133080 596.6415 1791.6656 1856.2667 105.7799 -219575.4833 19349.7753 111.8592 0.0000 31830.5760 -163932.9191 275.5597 -195763.4951 -163843.7341 276.2957 -105.3804 -70.9973 551793.9009 17.1187 17.3878 PRESSURE: 133120 -125.777 31.5243 22.6066 -34.3779 56.0454 190.517 22.6624 67.4258 -182.263 GPRESSURE: 133120 -132.244 48.261 -2.62065 -136.498 90.5795 238.305 3.16246 -11.3587 -106.823 PRESSAVG: 133120 -57.3374 -48.0589 65.0421 -82.3405 77.6319 126.547 59.4823 38.3132 -35.6748 GPRESSAVG: 133120 -59.5562 -52.5667 62.4557 -74.2767 86.1163 131.936 57.3355 16.5329 -41.8949 TIMING: 133120 CPU: 348.656, 0.00254548/step Wall: 348.656, 0.00254548/step, 5.65663e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 133120 580.8178 1731.8254 1851.7711 88.6453 -219586.7509 19395.3569 119.4230 0.0000 31872.6432 -163946.2681 275.9239 -195818.9113 -163853.7357 276.3117 -83.9984 -49.4958 551213.9159 -5.1268 -5.1116 PRESSURE: 133160 -49.0855 -88.4497 10.8141 -172.734 -100.289 -0.0344118 32.3047 -167.931 -79.1984 GPRESSURE: 133160 -13.5999 -156.178 -40.9378 -102.822 -95.906 55.7389 71.268 -233.559 -7.1705 PRESSAVG: 133160 39.9474 30.2619 -37.0265 -43.7262 84.0698 135.481 -25.1942 -11.4401 -29.8373 GPRESSAVG: 133160 42.6654 29.7679 -33.4203 -58.1273 74.8378 128.873 -26.6121 4.65205 -24.4302 TIMING: 133160 CPU: 348.758, 0.00254484/step Wall: 348.758, 0.00254484/step, 2.8276e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 133160 609.7004 1732.5974 1842.5342 99.5224 -219611.4874 19278.2684 113.6983 0.0000 32001.5400 -163933.6264 277.0398 -195935.1664 -163840.6402 275.9525 -76.1910 -38.8921 550831.9180 31.3933 31.0243 PRESSURE: 133200 179.907 250.24 6.90666 173.103 26.1702 184.187 43.1867 15.5239 251.681 GPRESSURE: 133200 269.029 297.987 -64.5454 190.528 59.1577 191.506 58.0945 -11.2126 226.072 PRESSAVG: 133200 44.6523 72.9275 -22.5729 -5.34043 -102.384 43.8235 18.7832 -134.833 59.731 GPRESSAVG: 133200 42.2586 85.0298 -28.7587 2.08919 -95.7498 50.6795 20.2124 -147.147 55.0869 TIMING: 133200 CPU: 348.86, 0.00254918/step Wall: 348.86, 0.00254918/step, 0 hours remaining, 204.949219 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: 133200 587.8471 1707.0438 1861.5530 111.0351 -219943.7460 19557.5088 115.6969 0.0000 32059.6413 -163943.4200 277.5428 -196003.0613 -163853.8622 276.5194 152.5862 184.7527 549657.7236 0.6665 0.5319 TCL: Setting parameter langevintemp to 281 TCL: Setting parameter langevinpistontemp to 281 TCL: Running for 600 steps PRESSURE: 133200 176.388 253.502 4.90121 176.365 26.7855 181.089 41.1815 12.4264 246.624 GPRESSURE: 133200 268.507 298.051 -63.684 190.592 58.9997 191.28 58.9561 -11.4385 227.097 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 587.8471 1707.0438 1861.5530 111.0351 -219943.7456 19557.5087 115.6969 0.0000 32058.6789 -163944.3821 277.5344 -196003.0610 -163857.1044 277.5344 149.9326 184.8680 549657.7236 149.9326 184.8680 PRESSURE: 133240 82.2064 86.2767 48.638 -6.73487 -252.139 86.5826 61.0169 28.4427 -16.5288 GPRESSURE: 133240 98.7455 88.6176 35.7852 -58.8181 -192.823 65.4683 63.5314 110.553 -4.58972 PRESSAVG: 133240 -16.7496 39.3373 4.97704 -52.7245 -53.1712 116.277 29.9136 2.7232 18.1406 GPRESSAVG: 133240 -18.5327 24.8651 2.098 -46.5965 -55.733 113.864 28.6796 13.1203 21.906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133240 CPU: 348.968, 0.00257257/step Wall: 348.968, 0.00257257/step, 0.000400177 hours remaining, 204.949219 MB of memory in use. ENERGY: 133240 576.6052 1747.8009 1886.6439 99.0152 -219641.6041 19322.1536 120.4051 0.0000 31966.3574 -163922.6226 276.7352 -195888.9800 -163836.5621 276.3640 -62.1537 -32.8892 550595.3799 -17.2601 -17.4532 PRESSURE: 133280 61.6512 -107.558 24.9693 -107.069 -5.04377 -8.16954 -59.5123 85.4518 16.7406 GPRESSURE: 133280 73.0423 -87.3443 40.6676 -117.805 32.9417 -20.3137 -43.5122 128.481 58.2398 PRESSAVG: 133280 55.6174 7.0211 55.2712 -35.5312 -72.9451 4.25149 14.1894 16.5399 62.8065 GPRESSAVG: 133280 58.284 10.1937 67.0032 -43.0523 -73.1054 -3.71026 5.19269 15.1935 61.3581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133280 CPU: 349.071, 0.00256757/step Wall: 349.071, 0.00256757/step, 0.000370872 hours remaining, 204.949219 MB of memory in use. ENERGY: 133280 601.9913 1756.2892 1885.4464 101.8803 -219722.0479 19510.3386 122.0546 0.0000 31816.8874 -163927.1601 275.4412 -195744.0476 -163844.1704 276.0244 24.4493 54.7413 550708.6624 15.1596 15.5122 PRESSURE: 133320 -27.9423 -23.6898 6.81851 29.4136 -134.352 -55.9343 -36.6925 110.802 -49.1422 GPRESSURE: 133320 11.4061 -26.7015 -9.10421 112.055 -58.0954 25.0308 -30.5301 140.923 -60.4667 PRESSAVG: 133320 -18.3578 9.85134 7.33829 44.6215 105.853 -29.6371 -68.9549 114.73 57.3856 GPRESSAVG: 133320 -16.1197 2.19887 1.48169 51.727 108.222 -22.8619 -58.7279 112.491 52.5427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133320 CPU: 349.173, 0.00255761/step Wall: 349.173, 0.00255761/step, 0.000341014 hours remaining, 204.949219 MB of memory in use. ENERGY: 133320 617.1554 1747.9177 1867.8114 101.1005 -219511.1314 19258.6911 108.6841 0.0000 31905.3789 -163904.3925 276.2073 -195809.7713 -163817.7811 275.9537 -70.4789 -35.7187 551408.6206 48.2937 48.2150 PRESSURE: 133360 -335.168 -77.784 -252.356 28.1275 -126.12 -19.7655 -316.727 92.3951 -142.786 GPRESSURE: 133360 -261.55 -75.5527 -210.216 26.7771 -108.5 31.0648 -303.969 15.7948 -129.936 PRESSAVG: 133360 90.8967 -44.7923 -37.3071 37.4518 -62.8294 -47.2925 -85.257 88.4902 -42.2062 GPRESSAVG: 133360 88.1853 -28.6567 -39.0842 28.1409 -67.7077 -53.0559 -98.0395 97.0779 -35.3661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133360 CPU: 349.276, 0.0025605/step Wall: 349.276, 0.0025605/step, 0.00031295 hours remaining, 204.949219 MB of memory in use. ENERGY: 133360 584.1966 1734.2849 1876.0492 100.9327 -219106.9532 19073.6399 116.8488 0.0000 31674.6141 -163946.3869 274.2096 -195621.0011 -163855.0850 275.7302 -201.3582 -166.6620 552260.3203 -4.7130 -4.9628 PRESSURE: 133400 50.5496 88.2131 105.939 141.737 -191.656 3.09515 32.3823 81.2524 -206.501 GPRESSURE: 133400 98.2171 -38.4503 96.5452 188.452 -120.558 10.4333 -12.5897 92.0147 -217.62 PRESSAVG: 133400 38.8238 -55.7716 -5.23497 24.9209 61.3161 -92.2686 -87.2692 10.6007 -124.455 GPRESSAVG: 133400 40.5201 -57.9889 -5.11331 30.1996 59.8517 -87.3532 -70.4001 5.69707 -124.374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133400 CPU: 349.378, 0.00255388/step Wall: 349.378, 0.00255388/step, 0.000283765 hours remaining, 204.949219 MB of memory in use. ENERGY: 133400 629.8194 1717.4250 1867.4121 87.8861 -219405.7298 19224.6526 115.6326 0.0000 31890.4559 -163872.4460 276.0781 -195762.9019 -163790.0116 275.5332 -115.8690 -79.9867 552333.0722 -8.1050 -8.0007 PRESSURE: 133440 -234.368 -54.7433 -118.743 -79.4593 24.2674 -70.5728 -156.312 -39.3656 -136.485 GPRESSURE: 133440 -168.923 -5.04239 -175.571 -175.241 16.6686 -105.527 -129.177 -16.7616 -97.1662 PRESSAVG: 133440 13.3449 -118.823 2.93097 -115.634 -100.142 23.6818 -51.4278 68.9403 30.7795 GPRESSAVG: 133440 9.00753 -108.492 4.82074 -124.575 -95.5101 26.4001 -56.8027 70.6594 30.2523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133440 CPU: 349.481, 0.00257376/step Wall: 349.481, 0.00257376/step, 0.000257376 hours remaining, 204.949219 MB of memory in use. ENERGY: 133440 589.3981 1719.1586 1880.1795 92.0992 -219298.8066 19173.7299 110.2862 0.0000 31870.4859 -163863.4691 275.9052 -195733.9550 -163774.9432 275.2406 -115.5288 -83.1403 552012.8736 -18.6726 -18.7501 PRESSURE: 133480 -31.2657 -52.156 127.92 -108.065 260.144 26.5945 108.411 63.0404 36.288 GPRESSURE: 133480 75.0192 -128.109 95.3259 55.8862 265.261 37.6364 115.821 -17.059 31.8843 PRESSAVG: 133480 -50.1921 32.5147 -55.4402 2.55877 55.0085 -59.6922 -72.9628 -28.4433 -78.424 GPRESSAVG: 133480 -44.2652 16.7689 -53.2906 6.57123 47.6437 -65.2993 -80.8137 -33.2745 -76.4205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133480 CPU: 349.583, 0.00255586/step Wall: 349.583, 0.00255587/step, 0.000227188 hours remaining, 204.949219 MB of memory in use. ENERGY: 133480 578.9686 1730.8659 1896.0731 97.2665 -219624.2766 19506.7172 109.1803 0.0000 31819.3243 -163885.8807 275.4623 -195705.2050 -163797.2366 275.4765 88.3889 124.0547 552404.9087 -24.5358 -24.3473 PRESSURE: 133520 -12.8429 34.73 199.626 -63.1929 52.2341 -135.782 167.336 -112.146 -68.0033 GPRESSURE: 133520 32.4325 -3.16762 244.467 3.44876 69.0043 -149.417 114.872 -59.7472 -16.8191 PRESSAVG: 133520 -82.5107 7.38456 51.9311 -85.5418 145.597 -79.8281 33.4677 -50.4714 -15.5211 GPRESSAVG: 133520 -87.0811 9.39195 59.1123 -74.0688 154.374 -73.2032 34.7723 -61.5112 -20.6783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133520 CPU: 349.686, 0.00258195/step Wall: 349.686, 0.00258195/step, 0.000200818 hours remaining, 204.949219 MB of memory in use. ENERGY: 133520 577.3507 1734.8928 1879.0476 97.6282 -219637.0412 19486.8418 107.2079 0.0000 31833.5467 -163920.5254 275.5855 -195754.0721 -163837.9175 275.1816 -9.5374 28.2059 552900.1298 15.8552 15.5382 PRESSURE: 133560 62.4929 49.2537 75.6482 4.71424 54.093 -125.947 67.9141 -100.989 -49.0962 GPRESSURE: 133560 74.0678 -26.5026 98.3353 -17.3639 127.651 -150.232 33.1743 -137.814 -25.3567 PRESSAVG: 133560 11.5927 -8.63672 157.711 -82.5354 11.5938 -107.96 129.581 -84.2309 -81.6672 GPRESSAVG: 133560 6.75151 -9.4127 149.652 -93.5948 10.9649 -122.576 131.722 -70.7837 -76.5588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133560 CPU: 349.789, 0.00256604/step Wall: 349.789, 0.00256604/step, 0.000171069 hours remaining, 204.949219 MB of memory in use. ENERGY: 133560 563.0278 1762.6721 1850.5683 99.8341 -219804.1074 19531.2337 106.1440 0.0000 31953.0897 -163937.5376 276.6204 -195890.6274 -163839.4221 274.9733 22.4966 58.7875 552203.6938 -19.4936 -19.6141 PRESSURE: 133600 47.7417 -148.772 163.128 -148.959 365.847 -48.3008 184.498 2.50313 -123.452 GPRESSURE: 133600 97.0174 -83.9617 104.917 -125.212 330.333 -32.2793 222.22 -69.9719 -37.7117 PRESSAVG: 133600 -62.7627 -8.06258 89.8269 -21.4702 22.1879 -124.975 104.797 -84.0282 67.5135 GPRESSAVG: 133600 -57.2407 -4.10928 89.0056 -16.6493 18.3748 -118.696 108.927 -76.9837 64.4573 TIMING: 133600 CPU: 349.892, 0.00256827/step Wall: 349.892, 0.00256827/step, 0.000142681 hours remaining, 204.949219 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: 133600 583.3503 1766.5427 1884.2201 94.2036 -219714.3402 19603.4450 111.9341 0.0000 31806.2703 -163864.3742 275.3493 -195670.6444 -163778.3449 275.5196 96.7124 129.8795 552039.2143 8.9796 8.5305 PRESSURE: 133640 151.078 116.167 -82.8634 105.554 -13.9401 77.4451 -82.332 93.7067 -139.851 GPRESSURE: 133640 161.26 23.9877 -134.009 151.139 67.9832 103.817 -57.6073 95.9471 -134.355 PRESSAVG: 133640 87.1049 -22.3031 56.4275 -41.5497 36.2861 -22.687 71.9139 15.2049 -20.4596 GPRESSAVG: 133640 91.6487 -24.5482 59.5453 -43.8098 38.7417 -21.3037 75.7183 7.802 -27.1593 TIMING: 133640 CPU: 349.994, 0.00254853/step Wall: 349.994, 0.00254853/step, 0.000113268 hours remaining, 204.949219 MB of memory in use. ENERGY: 133640 581.9407 1803.7163 1848.6738 91.1270 -219492.7685 19459.0740 109.2924 0.0000 31805.2168 -163793.7275 275.3402 -195598.9443 -163709.1885 274.7413 -0.9045 31.6296 552525.9210 34.3105 34.4104 PRESSURE: 133680 -37.8199 128.093 58.6849 145.754 -28.9706 -12.5014 46.9453 -42.5756 -0.408592 GPRESSURE: 133680 0.773224 122.411 16.5149 179.454 -26.8172 11.8087 52.286 -71.1709 59.0616 PRESSAVG: 133680 -17.0012 90.3147 -72.8717 102.67 80.2382 -0.240818 -81.9297 -14.3392 -217.74 GPRESSAVG: 133680 -24.1142 97.9602 -73.7425 105.353 84.517 4.07706 -82.9895 -21.3979 -214.569 TIMING: 133680 CPU: 350.096, 0.00255351/step Wall: 350.096, 0.00255352/step, 8.51172e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 133680 579.7592 1737.8756 1867.1787 89.9833 -219737.0018 19679.2726 112.3350 0.0000 31946.9633 -163723.6342 276.5673 -195670.5975 -163634.2564 275.3199 -22.3997 11.0059 553064.3403 -51.5011 -51.3887 PRESSURE: 133720 -159.272 -3.85468 119.443 5.38551 0.882073 -94.9505 50.178 -140.072 -100.773 GPRESSURE: 133720 -129.98 50.6284 40.7811 11.1275 32.3363 5.18056 50.2789 -216.271 -61.8012 PRESSAVG: 133720 -15.7978 24.7729 28.3917 37.5505 124.467 -130.364 -6.78298 -164.559 7.53713 GPRESSAVG: 133720 -10.7478 27.4879 27.7716 32.9231 120.258 -134.3 -10.0352 -149.929 6.27667 TIMING: 133720 CPU: 350.198, 0.00256533/step Wall: 350.198, 0.00256533/step, 5.70073e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 133720 597.8929 1686.1842 1878.8355 104.6770 -219467.6112 19395.1402 116.1611 0.0000 32064.0655 -163624.6548 277.5811 -195688.7203 -163539.4225 276.6048 -86.3875 -53.1484 552484.5942 38.7355 38.5955 PRESSURE: 133760 -97.996 -204.129 -55.782 -245.077 153.234 144.77 -98.0787 63.7974 118.089 GPRESSURE: 133760 -29.8989 -128.759 -77.8262 -240.168 106.931 173.191 -26.8792 70.4783 198.842 PRESSAVG: 133760 -81.6561 42.4557 107.736 22.6912 67.5306 66.5909 34.3404 5.95906 15.6277 GPRESSAVG: 133760 -80.9468 28.5511 113.474 30.6883 65.9224 63.4196 27.043 1.54813 16.6426 TIMING: 133760 CPU: 350.301, 0.00257131/step Wall: 350.301, 0.00257131/step, 2.85701e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 133760 593.5077 1764.0570 1864.2278 97.2365 -219737.5780 19563.2857 108.3032 0.0000 32190.7806 -163556.1796 278.6781 -195746.9602 -163471.9750 277.7252 57.7759 91.9582 553011.5799 0.5007 0.5394 PRESSURE: 133800 36.6643 -146.368 -68.0665 -116.211 447.031 135.985 -25.5386 47.9454 255.903 GPRESSURE: 133800 45.9305 -102.278 -100.143 -133.029 484.725 131.306 26.7043 123.285 300.725 PRESSAVG: 133800 -34.2954 -16.0095 -39.252 -25.4763 81.3555 77.9791 -29.9912 -9.54329 20.2679 GPRESSAVG: 133800 -35.7257 -8.72929 -45.0155 -36.9545 85.8636 83.745 -19.6131 -14.7078 16.5359 TIMING: 133800 CPU: 350.403, 0.00254548/step Wall: 350.403, 0.00254548/step, 0 hours remaining, 204.949219 MB of memory in use. ENERGY: 133800 563.2155 1787.2291 1844.7897 77.6850 -219728.9312 19794.9748 122.1762 0.0000 32020.9218 -163517.9392 277.2076 -195538.8609 -163431.8130 277.5972 246.5329 277.1266 552429.8359 22.4427 22.2246 TCL: Setting parameter langevintemp to 282 TCL: Setting parameter langevinpistontemp to 282 TCL: Running for 600 steps PRESSURE: 133800 38.1412 -146.561 -67.2452 -116.405 446.214 136.948 -24.7175 48.9086 253.902 GPRESSURE: 133800 45.3835 -102.179 -100.044 -132.93 485.205 130.664 26.8027 122.643 300.892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 133800 563.2155 1787.2291 1844.7897 77.6850 -219728.9316 19794.9748 122.1762 0.0000 32019.9695 -163518.8919 277.1993 -195538.8613 -163434.2038 277.1993 246.0856 277.1603 552429.8359 246.0856 277.1603 PRESSURE: 133840 -54.5048 134.682 -78.9525 169.091 -122.95 -69.9012 43.5446 -125.859 -110.286 GPRESSURE: 133840 2.74102 140.267 -133.24 90.1479 -150.191 -59.1239 87.1352 -86.3753 -44.7137 PRESSAVG: 133840 -85.4523 -73.0922 50.6511 -31.2964 101.009 66.8033 144.951 -0.139928 15.9274 GPRESSAVG: 133840 -87.4364 -78.8767 51.9484 -28.5345 97.618 69.7851 134.007 1.34243 19.9708 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133840 CPU: 350.511, 0.00256028/step Wall: 350.511, 0.00256028/step, 0.000398265 hours remaining, 204.949219 MB of memory in use. ENERGY: 133840 593.4329 1716.4189 1894.4132 93.7720 -219615.3144 19501.5524 122.2064 0.0000 32111.9740 -163581.5447 277.9958 -195693.5186 -163498.8077 277.3573 -95.9133 -64.0547 553442.6239 10.4948 10.0508 PRESSURE: 133880 -151.405 17.4422 -95.6932 -66.1372 4.94357 50.8005 -62.9301 15.2666 -106.478 GPRESSURE: 133880 -97.2143 5.87623 -101.202 -90.0405 12.667 6.40374 -52.9062 -4.2896 -68.0972 PRESSAVG: 133880 56.0303 13.8758 -26.2778 -21.2016 -79.2535 109.459 59.1096 50.1366 -35.3139 GPRESSAVG: 133880 57.5728 20.4247 -33.0645 -26.3329 -79.1991 99.9805 68.926 45.4386 -37.0705 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133880 CPU: 350.614, 0.00258126/step Wall: 350.614, 0.00258126/step, 0.000372849 hours remaining, 204.949219 MB of memory in use. ENERGY: 133880 579.7923 1767.8792 1872.6156 98.4606 -219260.5823 19340.0412 111.2066 0.0000 32020.9035 -163469.6832 277.2074 -195490.5867 -163377.1170 277.3941 -84.3134 -50.8815 553570.9403 -19.5124 -19.5656 PRESSURE: 133920 -82.2783 77.1627 127.514 -12.8144 -99.6663 45.4368 76.7137 139.4 -158.906 GPRESSURE: 133920 -45.9294 84.7426 142.424 -68.4717 -66.9684 73.3012 30.7022 134.431 -126.062 PRESSAVG: 133920 17.8679 1.46991 7.67552 -97.5336 -16.6055 108.806 -6.20366 131.659 -54.1117 GPRESSAVG: 133920 17.2088 -3.36715 13.1151 -94.8271 -18.094 114.761 -10.5711 137.736 -50.4994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133920 CPU: 350.718, 0.00257883/step Wall: 350.718, 0.00257883/step, 0.000343844 hours remaining, 204.949219 MB of memory in use. ENERGY: 133920 585.2069 1791.1877 1857.7054 98.2141 -219311.8661 19386.1602 108.1519 0.0000 32110.1535 -163375.0865 277.9801 -195485.2400 -163278.6408 278.7304 -113.6169 -79.6534 553456.3123 -17.6164 -17.1282 PRESSURE: 133960 -7.92168 -9.08584 277.043 22.5389 -121.641 -83.9194 240.002 81.0406 -93.887 GPRESSURE: 133960 15.2976 -23.7396 394.175 66.0856 -123.861 -216.65 153.62 143.902 -17.834 PRESSAVG: 133960 142.813 17.1122 148.258 -4.56846 53.916 -14.4427 106.287 132.886 -67.8352 GPRESSAVG: 133960 141.201 24.8089 147.675 -1.64526 60.8225 -11.5507 110.484 127.149 -72.0601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133960 CPU: 350.821, 0.0025758/step Wall: 350.821, 0.0025758/step, 0.00031482 hours remaining, 204.949219 MB of memory in use. ENERGY: 133960 591.3267 1775.4659 1856.8288 104.8629 -219387.4393 19429.4376 114.7447 0.0000 32118.2755 -163396.4973 278.0504 -195514.7728 -163306.0936 277.1194 -74.4834 -42.1326 553242.6459 42.9645 43.3213 PRESSURE: 134000 -34.9966 -69.5235 -22.9018 27.1643 -329.15 44.781 -40.4345 204.867 -118.714 GPRESSURE: 134000 -2.40089 -90.2309 69.1527 82.4642 -295.492 109.101 -44.6999 155.102 -100.513 PRESSAVG: 134000 -35.6121 -68.9425 109.939 5.98318 -7.90623 -43.2996 69.0086 128.768 39.8705 GPRESSAVG: 134000 -36.2449 -68.7099 120.761 8.94413 -9.49027 -45.4127 70.6004 127.436 40.3625 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134000 CPU: 350.925, 0.00261769/step Wall: 350.925, 0.00261769/step, 0.000290855 hours remaining, 204.949219 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: 134000 599.1034 1818.4950 1878.8130 96.9236 -218931.4006 19088.4564 107.0252 0.0000 32000.4162 -163342.1678 277.0301 -195342.5840 -163246.9931 276.8108 -160.9537 -132.8020 553402.7559 -1.2159 -1.7909 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 4.88231 -120.351 39.426 -37.2237 16.6313 -68.4278 149.105 29.5694 271.116 GPRESSURE: 134040 50.8901 -147.419 122.672 -74.6552 68.0055 -2.5897 82.3869 46.6204 259.834 PRESSAVG: 134040 -9.53815 -51.5174 -50.6525 42.2941 9.02562 -59.2985 -3.43416 70.0806 61.9413 GPRESSAVG: 134040 -1.80501 -59.0627 -50.5004 40.3496 2.31504 -61.3022 -7.96059 75.1206 59.8105 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134040 CPU: 351.049, 0.00310257/step Wall: 351.049, 0.00310257/step, 0.000310257 hours remaining, 204.949219 MB of memory in use. ENERGY: 134040 576.4992 1814.0163 1855.5251 84.1085 -219111.3278 19371.8058 109.0592 0.0000 31967.2306 -163333.0829 276.7428 -195300.3136 -163247.1282 277.4831 97.5433 126.2434 552626.4967 20.4763 20.1068 PRESSURE: 134080 54.3139 -2.40136 -144.082 23.5879 -227.701 -49.622 -76.6818 -14.4427 -196.283 GPRESSURE: 134080 54.8129 -140.738 -68.4343 41.1226 -195.935 -76.7316 -89.3117 68.5259 -130.963 PRESSAVG: 134080 86.5493 -58.9319 -25.5971 -10.3618 -2.16678 -119.3 84.4606 -57.451 -55.1965 GPRESSAVG: 134080 75.9734 -61.4486 -27.5289 -7.54053 2.2534 -123.981 86.7106 -46.4943 -48.9668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134080 CPU: 351.152, 0.00256603/step Wall: 351.152, 0.00256603/step, 0.000228092 hours remaining, 204.949219 MB of memory in use. ENERGY: 134080 610.4991 1768.2926 1856.9457 101.8394 -219398.3758 19362.3052 113.5094 0.0000 32243.3807 -163341.6037 279.1334 -195584.9844 -163253.6261 277.3260 -123.2233 -90.6950 553010.8381 9.7287 9.7533 PRESSURE: 134120 52.4671 -9.08365 84.1911 -25.7494 -46.7527 -288 71.7709 -266.546 38.4697 GPRESSURE: 134120 35.412 -82.7044 167.479 24.727 1.74409 -209.139 -24.2962 -203.124 101.21 PRESSAVG: 134120 -10.2831 -53.7577 -11.3796 -45.2819 -74.604 -109.406 12.6522 -80.3153 45.9786 GPRESSAVG: 134120 -6.27114 -54.499 -15.6939 -50.6734 -73.6604 -113.424 5.89759 -80.5972 42.8329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134120 CPU: 351.255, 0.00257141/step Wall: 351.255, 0.00257141/step, 0.000199998 hours remaining, 204.949219 MB of memory in use. ENERGY: 134120 608.2169 1757.7317 1861.3408 89.1183 -219151.5228 19412.8648 117.1827 0.0000 31999.0226 -163306.0450 277.0180 -195305.0676 -163217.6212 278.2468 14.7280 46.1222 553154.5614 -12.9695 -12.3662 PRESSURE: 134160 76.9238 18.1645 -26.3529 -70.3063 -145.812 -122.355 -149.385 -102.719 136.686 GPRESSURE: 134160 66.805 40.5298 9.08299 -90.1686 -146.111 -206.109 -60.1746 -89.2661 229.336 PRESSAVG: 134160 -15.3126 -6.12626 80.1245 -62.2363 -5.91484 -58.1814 11.8375 -40.2659 65.5242 GPRESSAVG: 134160 -16.168 -4.71859 87.0137 -60.9448 -4.62454 -46.2659 8.0136 -50.1697 64.8733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134160 CPU: 351.358, 0.00257516/step Wall: 351.358, 0.00257516/step, 0.000171678 hours remaining, 204.949219 MB of memory in use. ENERGY: 134160 605.1755 1781.9471 1848.4050 101.6466 -219517.4805 19707.9471 113.5693 0.0000 32100.5562 -163258.2337 277.8970 -195358.7899 -163172.0567 277.5920 22.5992 50.0101 553149.9319 14.7656 14.6936 PRESSURE: 134200 -135.333 -36.6677 -11.0185 -167.506 49.2909 -51.2314 -147.441 -32.3084 258.382 GPRESSURE: 134200 -56.3992 -72.1417 -43.8832 -121.111 45.2232 -43.6338 -102.874 28.1322 298.108 PRESSAVG: 134200 -79.4506 -22.4251 53.237 -136.53 -42.2431 -44.8188 -88.237 -18.6764 190.11 GPRESSAVG: 134200 -73.9522 -21.097 40.0041 -126.647 -46.893 -49.6603 -76.3541 -18.681 189.373 TIMING: 134200 CPU: 351.46, 0.00256307/step Wall: 351.46, 0.00256307/step, 0.000142393 hours remaining, 204.949219 MB of memory in use. ENERGY: 134200 569.1879 1750.2302 1877.6415 110.6414 -219468.8354 19617.4578 110.2737 0.0000 32162.8073 -163270.5956 278.4359 -195433.4029 -163181.3008 277.9377 57.4467 95.6439 553985.6905 22.8055 22.8426 PRESSURE: 134240 -71.1134 163.434 80.075 20.6567 -224.321 53.5057 64.7682 52.4611 42.2423 GPRESSURE: 134240 -62.8097 163.688 45.319 -47.8041 -184.48 70.0365 233.433 39.1979 104.461 PRESSAVG: 134240 -22.8032 135.415 115.517 -8.76632 13.7459 -2.17583 28.1413 -1.16434 94.0645 GPRESSAVG: 134240 -25.0915 130.718 122.775 -16.5069 17.0183 0.441164 22.3927 1.75967 94.6751 TIMING: 134240 CPU: 351.563, 0.00255526/step Wall: 351.563, 0.00255525/step, 0.000113567 hours remaining, 204.949219 MB of memory in use. ENERGY: 134240 594.9672 1738.6166 1860.4910 106.2089 -219201.3111 19380.9062 106.5067 0.0000 32178.8939 -163234.7206 278.5752 -195413.6145 -163152.7639 278.4684 -84.3973 -47.6094 554377.9814 28.3357 28.8673 PRESSURE: 134280 -0.446592 81.5674 16.9693 24.7862 129.878 95.614 75.1532 92.1294 -319.269 GPRESSURE: 134280 36.3323 16.639 -26.521 24.878 163.074 127.991 142.1 115.266 -280.349 PRESSAVG: 134280 -40.0094 -11.6429 6.05132 -107.92 41.4478 19.3264 38.4485 6.95747 -66.5637 GPRESSAVG: 134280 -42.451 1.62885 6.35259 -114.528 42.298 20.8703 49.8388 -7.66241 -64.9396 TIMING: 134280 CPU: 351.666, 0.00257335/step Wall: 351.666, 0.00257335/step, 8.57783e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 134280 572.7916 1744.9942 1873.0416 96.3149 -218872.6052 19297.5347 110.4265 0.0000 31987.0553 -163190.4464 276.9144 -195177.5017 -163099.4204 277.2647 -63.2790 -26.9808 555336.7573 -21.7084 -21.6975 PRESSURE: 134320 -39.9131 28.3317 24.2903 18.3462 -25.0219 50.6415 111.4 90.271 -191.518 GPRESSURE: 134320 -23.2672 68.7457 -8.14909 -25.9226 13.7437 139.981 199.863 24.6987 -139.838 PRESSAVG: 134320 -24.5281 18.0077 46.5428 -16.8991 33.705 70.5242 119.217 89.9238 -48.0421 GPRESSAVG: 134320 -23.2181 12.9523 38.5963 -15.8002 30.1184 70.6497 119.088 99.456 -43.4775 TIMING: 134320 CPU: 351.769, 0.00258211/step Wall: 351.769, 0.00258211/step, 5.73801e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 134320 592.2441 1694.2552 1871.9925 98.2242 -218804.9205 19203.1382 110.4286 0.0000 32123.5402 -163111.0975 278.0960 -195234.6377 -163016.7918 277.7326 -85.4845 -49.7870 554837.4818 -12.9551 -12.1924 PRESSURE: 134360 138.868 -74.4072 25.8136 -81.3323 199.794 26.0431 47.7051 91.8945 -103.207 GPRESSURE: 134360 140.837 -96.5314 23.1387 -28.7337 252.597 88.7657 95.8098 51.1384 -64.5815 PRESSAVG: 134360 -8.77276 -43.5997 46.2148 -53.2356 224.592 -9.54371 102.658 42.0389 -152.28 GPRESSAVG: 134360 -9.71334 -43.2916 50.1308 -47.69 228.958 -14.213 104.478 42.9907 -156.058 TIMING: 134360 CPU: 351.872, 0.0025836/step Wall: 351.872, 0.0025836/step, 2.87067e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 134360 574.7315 1766.2644 1851.2765 105.7350 -219162.3351 19600.0214 102.9278 0.0000 32060.8069 -163100.5716 277.5529 -195161.3786 -163011.6669 277.0278 78.4847 109.6176 554713.3989 21.1796 21.0625 PRESSURE: 134400 -21.9628 14.9864 -51.3003 36.0334 -3.883 -187.776 -88.6584 -88.2961 58.6508 GPRESSURE: 134400 7.06035 1.4278 85.2894 13.635 66.8736 -135.655 -131.319 -169.42 70.9972 PRESSAVG: 134400 9.29831 -33.4783 -14.3487 -27.8319 -45.0969 40.1664 -10.7647 118.793 57.1814 GPRESSAVG: 134400 11.5021 -29.7112 -14.3255 -32.9494 -42.6391 40.0794 -19.8859 125.545 53.7514 TIMING: 134400 CPU: 351.975, 0.00256355/step Wall: 351.975, 0.00256355/step, 0 hours remaining, 204.949219 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: 134400 616.3518 1759.5306 1855.9353 95.4018 -218696.3170 19202.0775 100.4976 0.0000 32050.3125 -163016.2099 277.4620 -195066.5224 -162925.7401 277.7988 10.9350 48.3104 554936.9454 7.1276 7.5381 TCL: Setting parameter langevintemp to 283 TCL: Setting parameter langevinpistontemp to 283 TCL: Running for 600 steps PRESSURE: 134400 -21.4244 12.3545 -52.3137 33.4014 -5.38965 -187.057 -89.6718 -87.5776 62.3099 GPRESSURE: 134400 7.94341 2.13398 84.9906 14.3412 67.1376 -135.546 -131.618 -169.311 70.7816 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 616.3518 1759.5306 1855.9353 95.4018 -218696.3177 19202.0774 100.4976 0.0000 32049.3475 -163017.1756 277.4537 -195066.5231 -162931.8083 277.4537 11.8320 48.6209 554936.9454 11.8320 48.6209 PRESSURE: 134440 3.68499 2.48755 155.31 64.3981 142.262 -75.1952 75.9262 19.8585 86.0993 GPRESSURE: 134440 24.2242 93.3242 167.131 60.7101 162.782 -14.1376 100.349 -47.1052 154.459 PRESSAVG: 134440 92.0872 20.2926 17.0523 72.2077 86.1287 -103.878 -46.837 3.62376 -72.6007 GPRESSAVG: 134440 90.5899 10.6692 12.3599 81.6881 84.4665 -98.7048 -41.2962 3.76533 -69.5806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134440 CPU: 352.083, 0.00256978/step Wall: 352.083, 0.00256978/step, 0.000399743 hours remaining, 204.949219 MB of memory in use. ENERGY: 134440 570.7378 1756.4326 1877.7757 100.8696 -218971.7854 19491.7952 112.8095 0.0000 31994.6203 -163066.7447 276.9799 -195061.3650 -162975.1279 277.4342 77.3487 113.8217 553594.7215 35.2051 35.1586 PRESSURE: 134480 -339.26 -113.859 45.4221 -74.1989 45.2652 -70.5765 -77.3645 -35.9336 96.4408 GPRESSURE: 134480 -252.585 -132.291 116.678 -102.487 67.4395 -52.3264 -157.476 -110.87 98.2053 PRESSAVG: 134480 -41.9078 5.16156 152.269 61.0705 6.76878 -5.73263 36.769 53.7542 114.753 GPRESSAVG: 134480 -36.631 2.571 160.072 57.8497 6.05166 -7.65361 24.8732 47.6253 110.118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134480 CPU: 352.187, 0.00258074/step Wall: 352.187, 0.00258074/step, 0.000372773 hours remaining, 204.949219 MB of memory in use. ENERGY: 134480 570.4342 1803.9197 1858.2816 107.7274 -218658.2187 19147.0021 115.1723 0.0000 31992.4482 -163063.2332 276.9611 -195055.6815 -162975.6698 277.2018 -65.8512 -28.9801 553997.5989 26.5378 26.5129 PRESSURE: 134520 -94.1601 -28.1196 -30.5582 -55.0208 -11.4693 73.6101 -114.531 70.609 -4.93594 GPRESSURE: 134520 -15.9869 -55.4249 -22.7978 -56.3473 -10.4441 137.116 -199.02 -32.4566 14.1389 PRESSAVG: 134520 -109.211 -112.789 -67.1395 -108.584 69.9545 -4.27392 -161.358 9.44738 100.823 GPRESSAVG: 134520 -110.303 -97.4222 -64.0641 -113.545 69.2377 -1.80639 -146.916 7.18654 101.246 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134520 CPU: 352.29, 0.00257618/step Wall: 352.29, 0.00257618/step, 0.000343491 hours remaining, 204.949219 MB of memory in use. ENERGY: 134520 563.1819 1749.9723 1855.1920 109.8905 -218618.9209 19133.0444 119.4505 0.0000 32088.2400 -162999.9493 277.7904 -195088.1893 -162908.1893 277.7732 -36.8551 -4.0974 554359.9839 20.5224 20.0603 PRESSURE: 134560 -366.372 59.6846 101.32 -25.3322 -491.74 -17.7834 68.9792 -73.2353 -170.612 GPRESSURE: 134560 -280.684 54.4037 81.9099 -57.3923 -446.233 26.087 43.3561 -52.4721 -188.085 PRESSAVG: 134560 -40.7149 -52.1731 -5.21884 -114.443 -102.11 -29.1438 -71.9607 -56.1615 -18.9667 GPRESSAVG: 134560 -41.6177 -60.0102 -12.0853 -112.147 -100.214 -32.3386 -78.8991 -56.9044 -18.1122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134560 CPU: 352.392, 0.0025654/step Wall: 352.392, 0.0025654/step, 0.000313549 hours remaining, 204.949219 MB of memory in use. ENERGY: 134560 607.5482 1776.9911 1871.4599 94.6105 -218189.8929 18726.9589 112.4428 0.0000 32037.4020 -162962.4795 277.3503 -194999.8814 -162866.2981 278.2922 -342.9082 -305.0004 554513.3996 -53.9306 -53.3146 PRESSURE: 134600 -41.929 -104.845 106.747 -164.868 -103.039 15.3283 82.9582 -149.172 -124.979 GPRESSURE: 134600 4.89154 -51.6343 68.0448 -129.227 -67.5492 -99.4093 95.4015 -88.8166 -103.858 PRESSAVG: 134600 11.2739 20.8298 -21.4545 -54.2813 -69.2731 -28.7237 -49.7758 -142.201 -131.165 GPRESSAVG: 134600 9.75396 13.6222 -20.5721 -54.4287 -70.1275 -26.1503 -48.548 -141.072 -128.463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134600 CPU: 352.495, 0.00257332/step Wall: 352.495, 0.00257332/step, 0.000285924 hours remaining, 204.949219 MB of memory in use. ENERGY: 134600 553.4399 1751.5139 1875.1300 89.7148 -218310.6755 18924.3848 102.6708 0.0000 32079.8386 -162933.9826 277.7176 -195013.8213 -162846.9149 277.8562 -89.9822 -55.5052 553453.7458 -63.0547 -62.9456 PRESSURE: 134640 31.9253 41.0686 -5.78033 62.2134 -9.5021 9.3598 -57.6291 -121.285 -5.25026 GPRESSURE: 134640 57.9949 90.7889 128.214 -1.42925 69.9482 -22.3332 -91.414 -132.297 -8.47619 PRESSAVG: 134640 94.3496 -91.5807 10.3507 -114.585 -68.6565 67.833 -37.0756 -91.0907 11.3883 GPRESSAVG: 134640 90.5295 -99.9483 17.4991 -107.025 -66.2279 64.8001 -34.8541 -93.9801 14.2118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134640 CPU: 352.598, 0.00257632/step Wall: 352.598, 0.00257632/step, 0.000257632 hours remaining, 204.949219 MB of memory in use. ENERGY: 134640 580.5127 1761.0797 1880.9988 104.4258 -218572.7189 19149.9348 113.7577 0.0000 32104.7239 -162877.2855 277.9331 -194982.0094 -162785.2530 277.8031 5.7243 39.8223 552880.6701 12.3605 12.8378 PRESSURE: 134680 145.143 -50.1173 -55.8853 61.1282 239.164 117.27 -96.339 105.082 154.725 GPRESSURE: 134680 160.385 10.7888 -73.6991 89.7737 327.381 98.4995 -18.1668 49.0807 164.845 PRESSAVG: 134680 27.7778 -27.0688 52.864 42.4548 47.3123 -10.9044 -1.25333 -80.3646 60.571 GPRESSAVG: 134680 27.785 -5.33071 45.3329 30.7963 45.6509 -11.3499 -5.94046 -78.2546 61.5376 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134680 CPU: 352.702, 0.00258285/step Wall: 352.702, 0.00258285/step, 0.000229587 hours remaining, 204.949219 MB of memory in use. ENERGY: 134680 574.6013 1733.5935 1864.3192 96.9879 -219136.1351 19504.6420 105.4805 0.0000 32404.5326 -162851.9781 280.5285 -195256.5107 -162761.7317 279.0716 179.6771 217.5368 551975.8939 45.2204 44.9912 PRESSURE: 134720 -134.727 37.6308 -77.0501 143.763 118.944 -87.7477 -44.2571 -18.5924 -123.678 GPRESSURE: 134720 -75.4398 -25.906 -45.3028 152.285 133.324 -32.4164 -88.7515 -86.062 -90.6272 PRESSAVG: 134720 -35.4407 48.1043 -54.4983 156.812 -49.5424 -89.4336 -46.9504 -61.3197 -9.70081 GPRESSAVG: 134720 -38.596 42.274 -44.948 159.613 -44.0646 -87.0331 -56.5671 -60.7968 -11.2037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134720 CPU: 352.804, 0.00257279/step Wall: 352.804, 0.00257279/step, 0.000200106 hours remaining, 204.949219 MB of memory in use. ENERGY: 134720 566.6796 1721.1310 1869.9352 86.8743 -218519.6124 19036.6154 109.3426 0.0000 32333.1317 -162795.9027 279.9104 -195129.0344 -162708.0017 279.5158 -46.4870 -10.9142 552512.9050 -31.5613 -31.2881 PRESSURE: 134760 81.7612 -89.7293 43.5514 -59.8353 -148.66 56.4759 66.715 98.6769 115.08 GPRESSURE: 134760 53.6758 -69.3356 49.6064 -63.6832 -92.4174 92.9947 27.4448 52.5431 189.673 PRESSAVG: 134760 69.317 -61.7322 -57.2104 10.6853 -41.446 -56.271 -32.4567 3.39587 -47.533 GPRESSAVG: 134760 69.9461 -63.7635 -68.9459 25.2935 -47.9279 -54.3837 -20.9117 6.66296 -43.3129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134760 CPU: 352.907, 0.00256901/step Wall: 352.907, 0.00256901/step, 0.000171267 hours remaining, 204.949219 MB of memory in use. ENERGY: 134760 576.8782 1711.1927 1861.1292 97.9769 -218471.4791 19202.8049 105.4533 0.0000 32119.3161 -162796.7279 278.0594 -194916.0440 -162709.5396 278.8028 16.0603 50.3104 552127.1715 -6.5540 -7.0983 PRESSURE: 134800 -136.369 129.639 -111.51 76.1749 182.405 -122.839 -109.801 -71.9229 63.6787 GPRESSURE: 134800 -124.269 106.587 -95.9194 20.1409 263.656 -158.641 -109.214 -48.3154 64.2423 PRESSAVG: 134800 37.7618 50.4011 -19.9807 36.5506 14.4137 -21.4 -2.64034 28.4101 -26.9642 GPRESSAVG: 134800 39.3284 46.3891 -16.1449 31.5037 13.3902 -24.5319 -14.0099 26.8969 -27.3335 TIMING: 134800 CPU: 353.01, 0.00257313/step Wall: 353.01, 0.00257313/step, 0.000142952 hours remaining, 204.949219 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: 134800 591.0807 1729.0675 1863.9724 105.9471 -218650.0715 19228.5577 110.0103 0.0000 32322.7020 -162698.7337 279.8201 -195021.4357 -162604.3153 278.3123 36.5717 67.8767 552425.1846 8.4038 8.4617 PRESSURE: 134840 -86.1295 -34.9289 25.5679 -116.972 39.8722 -78.8238 -27.7823 -41.6981 -119.034 GPRESSURE: 134840 -133.076 -126.697 -36.9134 -91.4543 73.5455 -35.0518 8.09616 -69.4602 -11.9136 PRESSAVG: 134840 -180.74 26.8399 -41.9901 -49.8152 9.66763 -126.878 -64.8637 -86.4602 52.8911 GPRESSAVG: 134840 -176.34 30.0909 -44.0969 -55.6028 10.866 -128.313 -57.3908 -83.338 46.7863 TIMING: 134840 CPU: 353.114, 0.00258499/step Wall: 353.114, 0.00258499/step, 0.000114888 hours remaining, 204.949219 MB of memory in use. ENERGY: 134840 561.8432 1748.0266 1867.4246 103.6663 -218273.0396 19046.5755 108.0125 0.0000 32196.0760 -162641.4150 278.7239 -194837.4910 -162556.4901 278.6823 -55.0970 -23.8148 553459.7751 -39.3938 -39.5627 PRESSURE: 134880 155.289 71.2318 -49.6851 41.9838 42.3569 -172.705 -52.6748 -193.324 250.942 GPRESSURE: 134880 223.673 121.648 -39.8799 15.972 86.4197 -191.142 -27.6926 -247.47 235.146 PRESSAVG: 134880 -120.647 -2.84123 17.4983 -57.2921 66.4013 -102.378 -21.193 -90.8192 18.5714 GPRESSAVG: 134880 -121.797 -2.75678 27.8207 -54.1998 66.4656 -103.794 -13.9472 -92.3028 19.76 TIMING: 134880 CPU: 353.217, 0.00258131/step Wall: 353.217, 0.00258131/step, 8.60435e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 134880 579.9742 1744.5703 1867.2330 91.4085 -218925.6335 19585.0721 112.6076 0.0000 32168.0564 -162776.7114 278.4813 -194944.7678 -162689.5202 279.7672 149.5295 181.7462 552545.9086 -11.8915 -11.8571 PRESSURE: 134920 -233.161 21.4449 55.3932 45.3819 92.6536 -61.5769 18.3975 -60.5341 -57.4161 GPRESSURE: 134920 -203.057 3.87781 154.845 14.2973 137.406 -83.9583 18.0755 -101.326 -29.2065 PRESSAVG: 134920 23.871 40.2692 22.4163 39.4293 37.1384 -71.7174 5.84061 -97.4842 26.386 GPRESSAVG: 134920 24.3497 41.9494 21.1843 34.5044 37.9574 -70.6562 5.06734 -96.7591 24.6427 TIMING: 134920 CPU: 353.32, 0.00257691/step Wall: 353.32, 0.00257691/step, 5.72647e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 134920 606.9471 1689.5729 1867.5780 87.4137 -218623.2493 19252.7710 104.5412 0.0000 32239.6303 -162774.7952 279.1010 -195014.4254 -162683.4668 278.9108 -65.9746 -31.6191 552817.7392 29.1318 28.9833 PRESSURE: 134960 -147 52.1736 141.388 89.3329 -292.471 -104.588 53.011 -67.4223 257.342 GPRESSURE: 134960 -157.902 70.5736 126.313 104.896 -216.404 -110.181 57.5518 -71.4424 295.532 PRESSAVG: 134960 13.0698 0.486572 115.176 18.7801 -0.415981 -61.4074 45.8873 -37.1171 -25.4039 GPRESSAVG: 134960 11.0186 -5.42633 110.054 28.8821 0.643034 -60.0665 39.5034 -46.1352 -22.7945 TIMING: 134960 CPU: 353.423, 0.00256742/step Wall: 353.423, 0.00256742/step, 2.85268e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 134960 598.7228 1734.3925 1865.2177 101.6282 -218772.1304 19324.4273 108.1110 0.0000 32276.1979 -162763.4329 279.4175 -195039.6308 -162676.8493 279.0420 -60.7095 -26.2578 553173.4240 -4.2500 -3.7110 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 135000 -243.584 26.3871 106.111 57.5519 -162.188 -63.2635 19.4273 -33.4863 94.7355 GPRESSURE: 135000 -197.974 -13.9636 41.3572 116.29 -144.181 -27.7931 33.2628 -41.4897 127.476 PRESSAVG: 135000 -78.4019 16.0595 107.076 51.0828 -115.484 -12.7306 24.6847 18.9559 116.577 GPRESSAVG: 135000 -75.9748 21.1461 108.204 47.7227 -117.977 -5.0353 30.5821 16.5616 116.454 TIMING: 135000 CPU: 353.538, 0.00288528/step Wall: 353.538, 0.00288528/step, 0 hours remaining, 204.949219 MB of memory in use. ENERGY: 135000 606.6286 1758.4188 1873.6267 107.3702 -218809.7480 19391.3466 109.1310 0.0000 32190.9835 -162772.2426 278.6798 -194963.2261 -162688.8120 278.3794 -103.6788 -71.5596 553909.5280 -25.7693 -25.8327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 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 -242.337 27.2617 108.209 58.4265 -163.951 -64.0344 21.5246 -34.2569 90.1498 GPRESSURE: 135000 -198.562 -13.7895 41.422 116.465 -143.905 -28.9413 33.3276 -42.6376 126.834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 135000 606.6286 1758.4188 1873.6267 107.3702 -218809.7475 19391.3466 109.1310 0.0000 32190.0208 -162773.2048 278.6715 -194963.2256 -162685.6347 278.6715 -105.3795 -71.8777 553909.5280 -105.3795 -71.8777 PRESSURE: 135040 76.0743 -195.434 -28.9542 -202.424 -247.676 -237.349 -74.2083 -161.841 163.037 GPRESSURE: 135040 72.0049 -173.006 40.0225 -198.628 -166.663 -176.739 -132.624 -142.148 182.681 PRESSAVG: 135040 -101.991 -37.7948 77.2752 -2.25916 -65.2775 -71.7727 2.06091 -27.7677 100.737 GPRESSAVG: 135040 -100.074 -38.1194 74.0217 -8.54618 -68.2977 -72.6591 7.81172 -17.3803 102.463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135040 CPU: 353.653, 0.00257391/step Wall: 353.653, 0.00257391/step, 0.000400386 hours remaining, 204.949219 MB of memory in use. ENERGY: 135040 553.4318 1745.4100 1890.8385 102.1320 -218632.0738 19297.3198 114.8201 0.0000 32220.1418 -162707.9797 278.9322 -194928.1215 -162619.1360 278.3578 -2.8549 29.3411 554216.5415 -22.1772 -21.9698 PRESSURE: 135080 -265.976 36.6153 -112.994 8.5843 -114.917 -133.331 -139.232 -65.848 -99.8546 GPRESSURE: 135080 -256.892 54.9419 -172.138 -7.23114 -80.5285 -113.085 -10.0391 -132.845 -29.8415 PRESSAVG: 135080 -5.89584 -141.19 -19.3555 -163.313 -34.5713 -116.539 -30.1786 -34.7871 28.6327 GPRESSAVG: 135080 -6.4126 -140.069 -7.04635 -157.582 -33.419 -128.631 -49.0478 -36.3898 28.232 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135080 CPU: 353.756, 0.0025699/step Wall: 353.756, 0.0025699/step, 0.000371207 hours remaining, 204.949219 MB of memory in use. ENERGY: 135080 588.6638 1742.0362 1862.1515 91.2491 -218596.8252 19159.5621 119.2048 0.0000 32306.6844 -162727.2733 279.6814 -195033.9577 -162640.7653 279.3038 -160.2493 -122.4208 554728.5262 -3.9448 -3.8665 PRESSURE: 135120 95.2325 -18.1769 -132.109 -50.2825 -319.718 82.3339 -144.731 57.5418 85.6645 GPRESSURE: 135120 121.191 35.4515 -69.4503 54.3446 -274.713 156.682 -97.5834 72.7464 116.552 PRESSAVG: 135120 1.46227 50.5817 -65.5011 10.1042 -60.1256 -39.0229 -98.4493 -23.083 19.5912 GPRESSAVG: 135120 2.63016 47.623 -77.7769 7.40192 -57.5093 -33.4581 -89.2816 -20.5335 16.7937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135120 CPU: 353.859, 0.0025605/step Wall: 353.859, 0.0025605/step, 0.0003414 hours remaining, 204.949219 MB of memory in use. ENERGY: 135120 569.4668 1778.7629 1880.1713 109.0500 -218571.8539 19141.7102 119.9527 0.0000 32244.8453 -162727.8947 279.1461 -194972.7400 -162639.2937 279.3823 -46.2735 -12.3232 554585.5530 -13.0240 -12.6951 PRESSURE: 135160 -59.5274 -111.946 106.607 -148.042 -234.916 -27.5187 131.681 -44.4363 -183.035 GPRESSURE: 135160 35.1702 -30.7608 182.912 -146.642 -258.654 -50.4888 171.286 -5.22594 -149.066 PRESSAVG: 135160 74.5895 -30.4406 66.1697 -57.4663 -80.3073 -8.35651 74.0351 -40.9983 26.1555 GPRESSAVG: 135160 68.6048 -19.6376 69.041 -63.0383 -75.8612 -6.74995 81.8181 -34.9505 27.1419 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135160 CPU: 353.961, 0.00256239/step Wall: 353.961, 0.00256238/step, 0.00031318 hours remaining, 204.949219 MB of memory in use. ENERGY: 135160 592.6639 1810.7347 1869.3681 102.3799 -218886.6462 19322.0287 114.2115 0.0000 32323.5821 -162751.6772 279.8277 -195075.2593 -162665.2102 280.0989 -159.1594 -124.1830 554891.1594 6.8126 6.6285 PRESSURE: 135200 192.159 14.4413 -107.472 55.6525 52.6796 -21.8721 -74.4995 -17.3731 -0.368964 GPRESSURE: 135200 227.531 69.9454 -155.707 59.2309 56.7041 -18.3021 29.1885 -9.87177 74.788 PRESSAVG: 135200 -57.4205 4.31267 -12.2431 9.97581 -50.6325 -87.5421 31.6702 -91.0662 21.6596 GPRESSAVG: 135200 -49.6854 -9.54823 -20.1635 18.13 -55.3289 -94.9037 24.4249 -97.0506 20.54 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135200 CPU: 354.064, 0.00256559/step Wall: 354.064, 0.00256559/step, 0.000285065 hours remaining, 204.949219 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: 135200 569.8546 1749.8029 1861.4534 96.0555 -218676.9235 19434.5085 109.1541 0.0000 32107.1083 -162748.9861 277.9537 -194856.0945 -162655.0100 278.9734 81.4898 119.6745 554295.4970 -28.7978 -28.1581 PRESSURE: 135240 60.063 91.3514 -143.743 75.8225 106.395 4.57381 -111.608 19.9526 87.3422 GPRESSURE: 135240 106.946 36.9929 -143.233 64.8396 157.372 33.8727 -101.197 66.7493 87.1953 PRESSAVG: 135240 17.3305 53.8425 -86.7266 80.2613 79.4709 8.1726 -53.4233 22.7755 -6.81933 GPRESSAVG: 135240 11.307 54.6817 -83.7142 82.8463 83.0386 12.3997 -59.7987 22.6089 -6.80655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135240 CPU: 354.167, 0.00257129/step Wall: 354.167, 0.00257129/step, 0.000257129 hours remaining, 204.949219 MB of memory in use. ENERGY: 135240 560.6180 1737.3635 1880.1364 96.7073 -218494.8056 19229.8121 107.1682 0.0000 32157.5135 -162725.4866 278.3901 -194883.0001 -162636.0627 278.4717 84.6001 117.1709 553778.5250 29.9940 29.1797 PRESSURE: 135280 -133.348 44.9863 22.9906 -28.0794 86.7834 -33.1775 58.3247 -13.1918 89.5657 GPRESSURE: 135280 -126.792 -22.4931 54.712 64.8239 98.4853 -64.9384 24.2808 94.227 173.421 PRESSAVG: 135280 6.76742 115.725 51.0982 65.9785 -42.9843 -36.7355 89.2146 -23.8206 0.0228253 GPRESSAVG: 135280 9.60116 114.862 54.8799 60.3484 -45.0999 -33.6054 96.6663 -36.5114 -0.994285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135280 CPU: 354.27, 0.00257268/step Wall: 354.27, 0.00257268/step, 0.000228683 hours remaining, 204.949219 MB of memory in use. ENERGY: 135280 599.3960 1739.8675 1882.1941 98.6162 -218563.0412 19295.1404 112.9375 0.0000 32174.3951 -162660.4945 278.5362 -194834.8896 -162570.6091 278.3334 14.3337 48.3714 554232.0235 -12.0647 -12.1643 PRESSURE: 135320 137.593 -59.0752 258.949 -70.2761 34.6351 14.5503 253.767 36.7512 224.693 GPRESSURE: 135320 179.875 -64.6575 229.327 -6.68021 87.388 -46.5456 191.091 3.81369 227.734 PRESSAVG: 135320 -66.108 29.2053 72.8985 -17.4137 35.0501 -4.29882 91.337 10.1797 83.8891 GPRESSAVG: 135320 -64.4882 33.5539 83.3647 -16.5732 33.7456 -3.8787 95.445 18.7033 83.2437 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135320 CPU: 354.372, 0.00256137/step Wall: 354.372, 0.00256137/step, 0.000199218 hours remaining, 204.949219 MB of memory in use. ENERGY: 135320 572.1746 1754.0109 1865.0827 99.7046 -218623.9395 19448.8425 114.8043 0.0000 32112.5210 -162656.7990 278.0006 -194769.3200 -162569.6571 279.2682 132.3069 164.9989 553673.2247 17.6104 17.5004 PRESSURE: 135360 -372.094 32.8399 -55.5643 32.4208 295.829 84.4574 -43.5805 97.9288 -116.942 GPRESSURE: 135360 -363.305 25.5829 -29.0624 141.33 335.224 27.0579 -82.9525 89.9295 -69.1499 PRESSAVG: 135360 -29.7754 21.1706 -6.6337 12.9135 206.598 -74.8849 -5.86132 -48.5895 -73.6715 GPRESSAVG: 135360 -28.4702 24.7156 -8.33937 13.2019 205.845 -74.5384 -7.31806 -48.4214 -74.1035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135360 CPU: 354.475, 0.00257071/step Wall: 354.475, 0.00257071/step, 0.000171381 hours remaining, 204.949219 MB of memory in use. ENERGY: 135360 603.4731 1771.9392 1873.9079 103.5496 -218480.5659 19083.9621 116.1811 0.0000 32360.7339 -162566.8189 280.1494 -194927.5528 -162476.4269 279.4478 -64.4023 -32.4103 554378.6211 34.3837 34.4238 PRESSURE: 135400 70.4493 -62.7927 -61.6844 17.962 -46.7573 -13.5269 -25.4895 -36.3376 -83.0299 GPRESSURE: 135400 108.951 -18.573 -113.994 46.7791 8.77612 -5.09715 -111.895 -41.2023 -71.2777 PRESSAVG: 135400 -74.7089 20.1158 -32.3728 62.396 156.539 63.9461 -9.24307 55.1021 -25.4136 GPRESSAVG: 135400 -77.1901 19.3364 -40.4101 58.3883 162.49 62.4763 -4.45984 61.1051 -28.1857 TIMING: 135400 CPU: 354.578, 0.0025762/step Wall: 354.578, 0.0025762/step, 0.000143122 hours remaining, 204.949219 MB of memory in use. ENERGY: 135400 601.9207 1731.3914 1857.6364 104.4376 -218315.7596 19158.1666 111.4290 0.0000 32251.7448 -162499.0332 279.2058 -194750.7780 -162416.7641 279.9689 -19.7793 15.4832 553827.4238 18.8055 19.0381 PRESSURE: 135440 -79.0211 -77.136 -118.16 1.846 -200.966 -47.9715 -130.312 -45.3834 -32.4446 GPRESSURE: 135440 -36.6071 -137.24 -120.57 54.771 -181.927 -57.5334 -99.0569 -22.3483 13.4882 PRESSAVG: 135440 -20.1428 -171.853 -120.913 -84.1818 163.55 -24.4416 -116.092 -35.0679 -113.194 GPRESSAVG: 135440 -22.1503 -169.06 -125.009 -85.9533 159.253 -29.8564 -118.385 -27.1839 -106.364 TIMING: 135440 CPU: 354.681, 0.00257237/step Wall: 354.681, 0.00257237/step, 0.000114328 hours remaining, 204.949219 MB of memory in use. ENERGY: 135440 575.5826 1776.6771 1858.7505 95.5407 -218284.8121 19062.2819 112.0661 0.0000 32311.3998 -162492.5135 279.7223 -194803.9133 -162400.5619 279.1877 -104.1440 -68.3486 554086.2442 10.0712 10.2463 PRESSURE: 135480 -120.649 1.45977 -29.0329 9.53707 -116.493 -122.99 -33.0188 -104.765 155.395 GPRESSURE: 135480 -122.275 91.4179 -93.4336 19.97 -44.1541 -74.8288 -15.0202 -129.317 189.426 PRESSAVG: 135480 50.5213 -10.6195 -11.8926 37.3483 -60.3539 -106.383 -16.4943 -91.8211 40.0524 GPRESSAVG: 135480 51.3146 -18.5141 -5.6004 35.2447 -56.6014 -91.5786 -19.6017 -109.233 35.256 TIMING: 135480 CPU: 354.784, 0.00256952/step Wall: 354.784, 0.00256952/step, 8.56506e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 135480 622.7949 1749.4503 1863.7347 97.1944 -218414.0213 19373.0086 110.6053 0.0000 32095.7455 -162501.4876 277.8553 -194597.2331 -162414.0167 279.5410 -27.2490 7.6655 554391.7536 10.0732 9.9897 PRESSURE: 135520 -200.073 43.2972 -23.6925 -45.3931 -233.997 -132.137 -34.0156 -95.4351 -120.014 GPRESSURE: 135520 -179.233 24.1074 -60.7074 45.1064 -178.331 -164.062 47.4709 -140.278 -87.2065 PRESSAVG: 135520 -18.8901 46.5539 38.3668 5.89559 23.1215 -124.077 31.2129 -94.2333 -21.7504 GPRESSAVG: 135520 -13.9575 51.9747 30.2587 14.6543 16.1471 -133.638 35.875 -81.5106 -20.3966 TIMING: 135520 CPU: 354.887, 0.00258299/step Wall: 354.887, 0.00258299/step, 5.73997e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 135520 617.8541 1728.4689 1883.1862 91.8385 -218094.3185 18916.4265 110.8801 0.0000 32251.0709 -162494.5933 279.2000 -194745.6642 -162401.1430 278.6288 -184.6946 -148.2567 554545.8794 -5.8397 -6.0690 PRESSURE: 135560 14.7135 40.3142 81.6467 -137.494 103.681 47.0212 146.607 60.4023 -50.0258 GPRESSURE: 135560 7.86978 33.1134 25.5758 -129.287 176.602 19.5886 179.49 58.8875 -6.24253 PRESSAVG: 135560 -39.0256 90.2221 -10.9045 -44.3389 19.2431 -38.3543 15.4682 -6.2441 -19.9694 GPRESSAVG: 135560 -37.6477 85.9745 -0.853028 -40.3389 20.5435 -38.2931 0.73655 -11.198 -22.6308 TIMING: 135560 CPU: 354.99, 0.00258812/step Wall: 354.99, 0.00258812/step, 2.87569e-05 hours remaining, 204.949219 MB of memory in use. ENERGY: 135560 614.4499 1731.0114 1882.9532 109.8862 -218506.5372 19368.3403 121.0804 0.0000 32207.8731 -162470.9428 278.8260 -194678.8159 -162379.4394 278.4094 22.7896 59.4099 553587.5149 -13.2506 -13.2450 PRESSURE: 135600 161.199 84.3481 144.85 -55.0144 65.7548 100.22 201.603 123.364 340.194 GPRESSURE: 135600 200.051 175.34 101.388 -83.785 130.092 75.6634 228.312 171.401 345.164 PRESSAVG: 135600 -138.942 23.3837 50.3451 -147.698 58.2108 23.7543 123.15 34.8868 4.67785 GPRESSAVG: 135600 -140.649 31.9878 51.0045 -159.176 57.1074 26.6002 126.969 26.4552 7.91786 TIMING: 135600 CPU: 355.093, 0.00256435/step Wall: 355.093, 0.00256435/step, 0 hours remaining, 204.949219 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: 135600 609.1883 1740.5082 1864.3088 97.6286 -218676.1558 19554.6566 113.5923 0.0000 32334.8219 -162361.4511 279.9250 -194696.2730 -162273.7259 278.6302 189.0492 225.1026 553683.4286 -25.3511 -25.2078 TCL: Setting parameter langevintemp to 285 TCL: Setting parameter langevinpistontemp to 285 TCL: Running for 600 steps PRESSURE: 135600 159.161 85.5565 142.544 -53.8062 67.5398 98.5291 199.297 121.674 341.968 GPRESSURE: 135600 199.476 175.239 101.041 -83.8859 129.915 75.8522 227.965 171.59 346.119 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 609.1883 1740.5082 1864.3088 97.6286 -218676.1556 19554.6566 113.5923 0.0000 32333.8637 -162362.4091 279.9167 -194696.2727 -162275.3505 279.9167 189.5560 225.1699 553683.4286 189.5560 225.1699 PRESSURE: 135640 25.448 31.5293 -2.87851 -41.269 -31.2837 209.081 -15.0362 265.315 -14.8628 GPRESSURE: 135640 42.5711 94.3349 30.9771 -111.914 8.44972 124.521 -64.0375 328.809 31.4814 PRESSAVG: 135640 45.3749 -1.92417 -0.132045 -113.455 -26.7534 8.13435 15.5534 46.1737 27.5712 GPRESSAVG: 135640 40.9179 -8.75955 -1.22102 -108.454 -21.6557 3.10845 16.8148 56.6779 27.3927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135640 CPU: 355.201, 0.00256515/step Wall: 355.201, 0.00256515/step, 0.000399023 hours remaining, 204.949219 MB of memory in use. ENERGY: 135640 623.1280 1733.5849 1888.4675 90.1492 -218463.5708 19435.4422 117.0191 0.0000 32192.0651 -162383.7147 278.6892 -194575.7798 -162295.6786 279.3830 -6.8995 27.5007 554320.1068 15.3976 15.5516 PRESSURE: 135680 0.192391 54.4956 67.0712 28.1767 -207.818 -298.35 32.1243 -222.32 -149.293 GPRESSURE: 135680 26.9798 28.4335 104.492 36.8873 -150.937 -249.964 -3.82869 -240.976 -128.38 PRESSAVG: 135680 30.6326 8.94392 110.343 -26.2284 -72.8444 -60.0921 105.162 22.838 35.0173 GPRESSAVG: 135680 27.2947 10.8126 116.492 -33.1727 -67.3052 -54.0838 110.941 17.3479 33.9152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135680 CPU: 355.304, 0.00256847/step Wall: 355.304, 0.00256847/step, 0.000371002 hours remaining, 204.949219 MB of memory in use. ENERGY: 135680 544.5973 1741.4046 1891.2283 106.9898 -218171.4232 19027.3428 108.9686 0.0000 32387.2683 -162363.6235 280.3791 -194750.8918 -162272.1370 279.7992 -118.9731 -84.1122 554923.9384 -2.3982 -2.0318 PRESSURE: 135720 128.042 -121.884 -20.9376 -88.4645 153.823 70.4481 -159.047 87.3769 -2.90443 GPRESSURE: 135720 191.869 -150.441 35.7486 -61.3426 145.978 30.3393 -220.43 87.5155 52.8695 PRESSAVG: 135720 -63.2032 -4.25115 22.7472 -3.96889 67.7449 -14.2003 -87.5497 28.2546 23.3806 GPRESSAVG: 135720 -57.7994 -5.07054 14.5963 -5.81309 57.8179 -12.8249 -94.3284 28.6344 28.3217 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135720 CPU: 355.407, 0.00256455/step Wall: 355.407, 0.00256455/step, 0.000341939 hours remaining, 204.949219 MB of memory in use. ENERGY: 135720 622.6532 1780.9437 1897.8678 91.2188 -218562.7954 19424.0832 108.6392 0.0000 32314.2998 -162323.0897 279.7474 -194637.3895 -162236.0490 280.0279 92.9870 130.2388 553769.4919 9.3074 9.4468 PRESSURE: 135760 -23.5591 -58.7955 132.855 -32.851 103.583 -17.4848 29.62 -50.4258 134.503 GPRESSURE: 135760 -2.84796 7.20118 129.539 19.169 117.955 -14.7718 58.4109 -38.9594 179.91 PRESSAVG: 135760 114.406 -29.0798 12.9957 16.8363 65.1364 87.655 -105.368 66.4652 -105.504 GPRESSAVG: 135760 116.035 -16.4031 15.0701 10.5239 64.5203 75.1052 -108.125 74.4481 -106.204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135760 CPU: 355.509, 0.00256512/step Wall: 355.509, 0.00256512/step, 0.000313515 hours remaining, 204.949219 MB of memory in use. ENERGY: 135760 610.1750 1771.2323 1887.8373 106.8830 -218679.7962 19466.8913 117.6939 0.0000 32375.5055 -162343.5778 280.2772 -194719.0833 -162260.4679 280.2093 71.5089 98.3390 553676.6254 24.6795 24.7836 PRESSURE: 135800 -70.1851 267.207 -53.1667 211.076 -306.556 -53.3723 -113.151 -24.0144 6.05766 GPRESSURE: 135800 -29.0337 209.9 -24.4424 140.677 -284.22 37.5637 -136.984 -57.3074 50.1328 PRESSAVG: 135800 19.1992 -88.875 50.9474 -107.98 18.7603 -16.161 -22.9589 -21.2317 70.8443 GPRESSAVG: 135800 20.3819 -95.1897 53.6915 -102.548 21.87 -5.99776 -14.6385 -24.6572 66.7924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135800 CPU: 355.612, 0.00256733/step Wall: 355.612, 0.00256733/step, 0.000285259 hours remaining, 204.949219 MB of memory in use. ENERGY: 135800 579.4858 1757.8788 1880.5133 100.7791 -218299.7951 19181.6827 115.7671 0.0000 32426.8375 -162256.8507 280.7216 -194683.6882 -162168.1942 280.1963 -123.5612 -87.7071 554452.0322 36.2679 36.3481 PRESSURE: 135840 -36.4421 -84.6218 -82.3372 -105.223 3.33611 -97.268 -83.8722 -40.95 92.7784 GPRESSURE: 135840 0.184845 -23.6316 -107.431 -106.365 54.7778 -102.859 -36.1456 53.3336 113.338 PRESSAVG: 135840 -58.827 120.976 20.8834 70.5188 -118.266 -26.9284 -14.008 22.4965 115.752 GPRESSAVG: 135840 -57.4056 113.854 21.1061 75.1805 -117.497 -26.8228 -13.34 24.4068 114.615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135840 CPU: 355.715, 0.0025667/step Wall: 355.715, 0.0025667/step, 0.00025667 hours remaining, 204.949219 MB of memory in use. ENERGY: 135840 594.8783 1796.8778 1879.3295 106.8832 -218444.0853 19279.8091 120.1329 0.0000 32410.5933 -162255.5810 280.5810 -194666.1743 -162163.7169 280.2675 19.8908 56.1003 554919.7057 -20.4472 -20.0961 PRESSURE: 135880 -26.2963 -11.1544 17.7265 -5.22286 -210.894 65.7563 62.7481 89.4338 152.514 GPRESSURE: 135880 5.56247 21.3625 -21.0178 -35.6049 -157.741 110.78 65.8367 -16.2769 173.948 PRESSAVG: 135880 2.10006 -85.7111 -19.7935 -78.0193 -31.5995 13.6494 13.3449 44.4829 43.7026 GPRESSAVG: 135880 -2.02521 -91.1561 -20.559 -77.8331 -33.9268 14.3305 12.7699 37.5736 48.5889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135880 CPU: 355.817, 0.00256681/step Wall: 355.817, 0.00256681/step, 0.000228161 hours remaining, 204.949219 MB of memory in use. ENERGY: 135880 608.9220 1727.2448 1896.5887 97.8465 -218143.7210 19130.6699 109.2505 0.0000 32379.7433 -162193.4554 280.3139 -194573.1987 -162103.9301 280.1701 -28.2255 7.2564 555209.9380 4.7344 4.2123 PRESSURE: 135920 238.494 90.7674 -14.7326 70.114 56.4522 80.2914 6.96327 70.1327 -42.0136 GPRESSURE: 135920 244.263 81.7151 -53.4769 22.0382 83.2363 65.1751 -13.412 43.0922 28.2334 PRESSAVG: 135920 70.6662 15.0018 19.6329 2.60168 -33.9953 -43.2465 60.483 -25.6565 126.168 GPRESSAVG: 135920 71.8704 20.2897 22.6387 6.33576 -36.5616 -56.2645 53.5628 -15.3751 127.766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135920 CPU: 355.92, 0.00257264/step Wall: 355.92, 0.00257264/step, 0.000200094 hours remaining, 204.949219 MB of memory in use. ENERGY: 135920 608.7120 1733.4244 1886.0698 100.0125 -218444.5271 19380.5026 109.1283 0.0000 32413.7870 -162212.8907 280.6086 -194626.6777 -162125.4349 280.0982 84.3109 118.5774 553673.0345 54.2798 54.3584 PRESSURE: 135960 -4.60782 33.2817 287.819 -24.9454 -83.0938 1.02407 299.281 -24.7908 53.9429 GPRESSURE: 135960 88.7397 85.3259 198.534 13.6087 -82.6891 81.7803 241.187 -60.2514 73.3804 PRESSAVG: 135960 -73.538 56.0374 68.0906 12.7132 -9.91987 25.3296 94.4835 1.37363 32.6336 GPRESSAVG: 135960 -77.6276 56.8841 53.297 16.884 -3.45938 32.0728 106.502 -2.98721 29.9261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135960 CPU: 356.024, 0.00258471/step Wall: 356.024, 0.0025847/step, 0.000172314 hours remaining, 204.949219 MB of memory in use. ENERGY: 135960 592.1805 1730.0564 1885.5476 100.4495 -218171.7558 19156.6385 117.9558 0.0000 32431.2591 -162157.6685 280.7599 -194588.9276 -162062.2446 280.2423 -11.2529 26.4770 554019.5775 -16.9414 -17.0536 PRESSURE: 136000 67.6783 83.8004 -38.2952 15.8218 63.7929 121.953 -105.724 114.904 -79.7307 GPRESSURE: 136000 128.051 164.897 22.8283 -97.1512 43.4384 168.596 -190.464 74.8828 -19.4663 PRESSAVG: 136000 32.1195 24.4704 123.252 -28.9003 -9.43836 104.874 90.3234 90.8483 -14.959 GPRESSAVG: 136000 33.605 34.3083 139.613 -34.4187 -14.2058 114.771 75.4063 85.1237 -12.4939 TIMING: 136000 CPU: 356.128, 0.00261379/step Wall: 356.128, 0.00261379/step, 0.00014521 hours remaining, 204.949219 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: 136000 580.1646 1743.2739 1897.0277 94.2424 -218021.6059 19029.2603 118.7492 0.0000 32411.1060 -162147.7817 280.5854 -194558.8877 -162054.3673 280.7522 17.2468 50.6745 554514.8288 2.5741 2.3018 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 130.145 134.572 0.171114 119.953 89.5165 46.6631 -113.229 62.0092 167.779 GPRESSURE: 136040 175.985 159.111 40.8322 137.103 144.076 96.0617 -176.419 23.1372 176.5 PRESSAVG: 136040 -28.5132 52.4335 60.6418 3.67517 51.4503 59.2342 -24.2157 64.3824 -71.5905 GPRESSAVG: 136040 -27.2533 50.2966 49.6347 -0.610821 58.1528 46.9597 -15.8414 60.3337 -79.6021 TIMING: 136040 CPU: 356.315, 0.00467221/step Wall: 356.315, 0.00467221/step, 0.000207654 hours remaining, 204.949219 MB of memory in use. ENERGY: 136040 591.8725 1757.8692 1876.0533 98.0594 -218654.9402 19498.7761 110.5327 0.0000 32600.8967 -162120.8803 282.2285 -194721.7770 -162026.1206 281.1262 129.1469 165.5201 553045.2616 -16.2178 -16.2342 LDB: ============= START OF LOAD BALANCING ============== 359.961 LDB: ============== END OF LOAD BALANCING =============== 359.962 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 359.963 PRESSURE: 136080 -20.6167 -35.9922 -31.7142 -51.7551 58.9498 54.3207 -167.469 32.9254 -52.8713 GPRESSURE: 136080 31.5726 -32.2976 -99.7957 -60.9676 90.2158 133.311 -103.867 -20.9446 -46.8 PRESSAVG: 136080 59.1782 137.266 -48.7487 121.027 33.1511 49.6432 -184.103 46.9573 -33.9692 GPRESSAVG: 136080 53.1766 126.384 -56.1794 125.139 31.7168 59.5364 -176.157 55.1121 -26.3754 TIMING: 136080 CPU: 356.421, 0.00263658/step Wall: 356.421, 0.00263659/step, 8.78862e-05 hours remaining, 205.718750 MB of memory in use. ENERGY: 136080 609.8845 1761.2390 1871.0318 101.7632 -218316.8142 19267.4921 113.5721 0.0000 32508.5221 -162083.3093 281.4288 -194591.8314 -161993.8320 281.9174 -4.8461 24.9961 553862.3146 19.4534 19.5060 PRESSURE: 136120 79.8067 -145.164 -53.6317 -78.3337 218.011 131.302 -88.8737 115.515 -193.531 GPRESSURE: 136120 115.738 -140.546 -105.272 -51.055 314.124 179.284 -36.0941 118.168 -220.475 PRESSAVG: 136120 63.0244 -105.765 40.1035 -71.3155 -17.0552 93.6316 -36.7011 72.1195 -143.767 GPRESSAVG: 136120 63.9059 -101.332 45.2553 -66.856 -9.63606 91.8323 -38.8005 69.1655 -152.073 TIMING: 136120 CPU: 356.523, 0.00257096/step Wall: 356.523, 0.00257096/step, 5.71324e-05 hours remaining, 205.921875 MB of memory in use. ENERGY: 136120 611.0479 1754.2274 1878.8613 92.9525 -218046.9954 19195.7591 104.6263 0.0000 32333.7444 -162075.7763 279.9157 -194409.5207 -161979.2477 281.2189 34.7624 69.7955 553812.8817 -32.5992 -32.6010 PRESSURE: 136160 60.4662 24.447 8.42472 70.4719 1.35405 -133.944 -29.7085 -125.239 -131.596 GPRESSURE: 136160 80.9707 33.1378 -30.748 26.3382 -24.3521 -99.3532 4.65106 -73.826 -30.7425 PRESSAVG: 136160 52.204 -75.0642 -96.3782 -23.0544 89.4155 -2.15199 -119.612 -5.13903 -159.207 GPRESSAVG: 136160 56.08 -75.9634 -86.7723 -29.4498 77.2136 -2.90513 -121.871 -0.185286 -150.812 TIMING: 136160 CPU: 356.626, 0.00257312/step Wall: 356.626, 0.00257312/step, 2.85902e-05 hours remaining, 205.921875 MB of memory in use. ENERGY: 136160 551.0117 1764.7847 1865.3076 101.9559 -218175.4676 19215.4185 99.6228 0.0000 32659.2360 -161918.1303 282.7335 -194577.3664 -161827.2564 282.0443 -23.2584 8.6254 553552.8300 -5.8627 -5.8394 LDB: ============= START OF LOAD BALANCING ============== 360.221 LDB: Largest compute 5788 load 0.018313 is 15.3% of average load 0.119785 LDB: Average compute 0.001363 is 1.1% of average load 0.119785 LDB: TIME 360.225 LOAD: AVG 0.119785 MAX 0.171283 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 205.922 MB LDB: TIME 360.225 LOAD: AVG 0.119785 MAX 0.171283 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.922 MB LDB: TIME 360.225 LOAD: AVG 0.119785 MAX 0.171283 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 205.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 360.227 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 360.231 PRESSURE: 136200 50.7126 -157.227 -200.439 -108.682 92.9746 -3.52756 -255.604 -33.7239 -213.886 GPRESSURE: 136200 107.094 -48.7734 -221.945 -181.008 156.61 29.4617 -247.273 -25.0006 -227.666 PRESSAVG: 136200 86.6792 -31.4574 -34.0671 2.19343 38.3487 -102.104 -85.4412 -105.562 1.88746 GPRESSAVG: 136200 85.1115 -23.6515 -36.0799 -5.36131 46.3306 -101.795 -102.974 -106.903 -3.49858 TIMING: 136200 CPU: 356.74, 0.00284411/step Wall: 356.74, 0.00284411/step, 0 hours remaining, 204.164062 MB of memory in use. ENERGY: 136200 578.3211 1794.8161 1874.2343 94.9428 -218250.4440 19255.1841 110.0529 0.0000 32557.3550 -161985.5376 281.8515 -194542.8926 -161894.7946 282.8498 -23.3997 12.0127 553905.5183 42.3051 42.6478 TCL: Setting parameter langevintemp to 286 TCL: Setting parameter langevinpistontemp to 286 TCL: Running for 600 steps PRESSURE: 136200 54.1716 -156.22 -198.309 -107.675 91.4542 -3.17262 -253.474 -33.3691 -217.639 GPRESSURE: 136200 107.309 -49.13 -221.5 -181.365 156.292 29.0851 -246.828 -25.3773 -228.014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 136200 578.3211 1794.8161 1874.2343 94.9428 -218250.4443 19255.1840 110.0529 0.0000 32556.3737 -161986.5193 281.8430 -194542.8930 -161893.7229 281.8430 -24.0043 11.8623 553905.5183 -24.0043 11.8623 PRESSURE: 136240 -13.3381 43.2119 55.5124 71.6189 19.7223 24.5508 36.2954 21.1946 -121.619 GPRESSURE: 136240 -31.9222 108.057 33.1461 38.471 73.4527 107.945 9.14462 -64.4797 -49.8121 PRESSAVG: 136240 -51.0733 -72.3851 -51.2496 -15.1114 19.7594 94.9793 -84.6756 69.7282 -92.3467 GPRESSAVG: 136240 -57.5423 -83.138 -52.0784 0.590664 22.4535 90.3859 -79.568 67.9809 -89.0655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136240 CPU: 356.849, 0.00258386/step Wall: 356.849, 0.00258386/step, 0.000401933 hours remaining, 204.164062 MB of memory in use. ENERGY: 136240 571.9707 1798.7672 1858.7017 96.2245 -218178.8588 19143.5910 114.4559 0.0000 32737.9590 -161857.1888 283.4150 -194595.1478 -161764.7962 282.1184 -38.4115 -2.7605 553201.7461 -41.2202 -41.3848 PRESSURE: 136280 66.3648 -98.831 -149.577 -31.0749 -13.5129 -136.669 -132.968 -149.782 207.519 GPRESSURE: 136280 109.638 -89.2957 -22.5895 -71.926 61.2608 -127.718 -158.973 -67.778 190.467 PRESSAVG: 136280 -96.692 -71.4396 -87.8971 -30.9861 103.745 -122.117 -82.8627 -130.624 29.3335 GPRESSAVG: 136280 -88.0722 -70.697 -93.2853 -38.981 95.2394 -118.645 -71.4669 -135.343 29.7142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136280 CPU: 356.953, 0.00259472/step Wall: 356.953, 0.00259472/step, 0.000374793 hours remaining, 204.164062 MB of memory in use. ENERGY: 136280 568.3869 1765.8147 1876.3031 95.2325 -218058.4396 19135.8684 108.0473 0.0000 32704.3598 -161804.4270 283.1242 -194508.7867 -161709.2135 281.6010 86.7902 120.4550 552637.9929 12.1287 12.2938 PRESSURE: 136320 -141.182 40.5691 49.7717 20.0304 -258.009 -91.8335 51.5265 -77.4543 -267.425 GPRESSURE: 136320 -140.312 70.7371 -25.5739 1.24381 -199.341 -135.7 117.734 -114.969 -230.886 PRESSAVG: 136320 -24.0113 32.3184 0.209217 77.303 10.3147 -43.6695 -2.16355 -36.8403 -24.4181 GPRESSAVG: 136320 -28.9593 36.3611 8.42894 74.832 15.5095 -49.0441 -8.13706 -35.6826 -25.8073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136320 CPU: 357.056, 0.00257021/step Wall: 357.056, 0.00257022/step, 0.000342695 hours remaining, 204.164062 MB of memory in use. ENERGY: 136320 582.7401 1804.8747 1868.9556 91.5859 -217432.7525 18628.0838 108.0816 0.0000 32577.1782 -161771.2527 282.0231 -194348.4309 -161683.7696 281.7437 -222.2055 -190.1800 552754.1610 -12.7049 -13.0857 PRESSURE: 136360 222.265 -64.6369 -287.699 -176.937 1.84879 136.036 -230.828 127.12 1.76697 GPRESSURE: 136360 260.176 -186.228 -312.919 -140.005 35.632 204.306 -200.179 48.2936 34.2813 PRESSAVG: 136360 13.7561 48.9023 -159.958 -37.799 -101.243 55.5235 -127.8 58.9227 -24.7686 GPRESSAVG: 136360 16.8399 54.2322 -167.87 -43.1451 -103.218 71.2886 -116.165 58.2824 -26.059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136360 CPU: 357.158, 0.00255896/step Wall: 357.158, 0.00255896/step, 0.000312761 hours remaining, 204.164062 MB of memory in use. ENERGY: 136360 578.3638 1757.8803 1896.8808 98.6654 -217851.9470 19010.7143 110.1953 0.0000 32664.5174 -161734.7298 282.7792 -194399.2472 -161641.7207 282.1627 75.2935 110.0299 552566.1408 -37.4185 -37.4789 PRESSURE: 136400 -173.14 -183.111 91.8846 -218.359 72.6571 -12.0468 183.789 -47.4496 198.928 GPRESSURE: 136400 -93.2398 -109.3 106.082 -260.218 52.4152 8.93431 178.33 -74.0406 231.224 PRESSAVG: 136400 119.006 -80.2917 -39.717 -158.197 -74.5622 11.5106 24.9363 -14.1759 63.4011 GPRESSAVG: 136400 117.033 -86.5372 -34.1517 -144.74 -72.1287 8.15386 16.004 -12.085 63.7284 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136400 CPU: 357.261, 0.00256282/step Wall: 357.261, 0.00256282/step, 0.000284758 hours remaining, 204.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136400 566.4594 1727.5666 1865.4808 99.1836 -217822.4181 18882.2715 111.5767 0.0000 32798.7486 -161771.1308 283.9413 -194569.8794 -161674.9075 282.1206 32.8153 63.4663 553289.1251 35.9484 36.2108 PRESSURE: 136440 -135.92 -26.8647 -134.624 -11.3719 33.0666 -145.705 4.51579 -152.782 122.763 GPRESSURE: 136440 -97.2247 -39.4173 -97.4802 -95.9783 50.1843 -131.135 -47.4434 -156.761 157.679 PRESSAVG: 136440 -85.0915 -63.0092 -18.2472 -79.9563 -34.4019 13.5196 104.1 -0.353485 53.8287 GPRESSAVG: 136440 -89.4787 -59.9833 -16.3891 -84.5061 -36.9188 7.27715 101.902 -7.18779 60.7207 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136440 CPU: 357.363, 0.00255823/step Wall: 357.363, 0.00255823/step, 0.000255823 hours remaining, 204.164062 MB of memory in use. ENERGY: 136440 607.9363 1738.9069 1883.6475 96.2029 -217779.4025 18993.4185 110.2709 0.0000 32562.4696 -161786.5499 281.8958 -194349.0196 -161686.1826 282.2014 6.6365 36.8794 552952.6276 -21.8882 -21.8923 PRESSURE: 136480 -173.403 -121.537 16.0563 -79.2425 31.4299 235.212 161.009 208.842 -2.85922 GPRESSURE: 136480 -106.467 -108.296 95.3622 -32.5703 56.5971 202.889 110.178 113.349 -5.36032 PRESSAVG: 136480 -22.2564 -137.115 -49.4543 -100.454 3.17102 -13.4614 96.8245 -37.7812 4.66263 GPRESSAVG: 136480 -18.0078 -139.952 -46.1047 -98.6442 2.92502 -17.6108 100.372 -27.9434 1.68102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136480 CPU: 357.465, 0.00255089/step Wall: 357.465, 0.00255089/step, 0.000226746 hours remaining, 204.164062 MB of memory in use. ENERGY: 136480 618.4887 1712.0398 1892.4406 95.5058 -217749.5232 18992.4993 102.3775 0.0000 32537.8123 -161798.3591 281.6823 -194336.1714 -161710.4748 281.1056 -48.2774 -18.4099 553622.2980 -4.8076 -4.4673 PRESSURE: 136520 -81.2018 -150.578 -46.3228 -138.439 78.163 -48.2359 -9.65996 -42.6417 192.278 GPRESSURE: 136520 -48.1689 -191.953 -115.062 -184.305 137.387 21.9463 15.2666 -54.8637 195.413 PRESSAVG: 136520 -154.692 10.0246 2.89715 27.6674 47.7176 -36.9233 79.4741 -43.2555 159.58 GPRESSAVG: 136520 -154.997 6.9111 1.34146 28.5037 47.9776 -31.4783 78.7234 -50.4795 160.431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136520 CPU: 357.567, 0.00255703/step Wall: 357.567, 0.00255703/step, 0.00019888 hours remaining, 204.164062 MB of memory in use. ENERGY: 136520 606.2484 1765.1952 1881.7357 105.9038 -218119.8631 19340.2727 99.6325 0.0000 32565.0181 -161755.8567 281.9179 -194320.8748 -161667.3356 281.7768 63.0797 94.8770 553404.7600 17.5351 17.8040 PRESSURE: 136560 200.711 54.2055 177.822 95.1893 -242.451 -77.982 133.095 -61.0147 132.366 GPRESSURE: 136560 240.168 104.7 305.853 90.5389 -185.796 -20.5467 105.697 -66.8314 123.28 PRESSAVG: 136560 66.0785 33.5369 -36.0854 73.8035 2.78617 -19.386 -28.4683 -0.488852 45.8659 GPRESSAVG: 136560 69.1823 40.71 -42.5968 70.7187 3.69048 -22.2801 -36.5462 1.14571 41.0764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136560 CPU: 357.67, 0.00256708/step Wall: 357.67, 0.00256708/step, 0.000171138 hours remaining, 204.164062 MB of memory in use. ENERGY: 136560 623.1225 1787.4634 1867.5946 101.5620 -217858.8114 19013.1766 109.2302 0.0000 32631.7903 -161724.8717 282.4959 -194356.6620 -161634.7785 281.9817 30.2087 59.2172 553694.8989 38.2435 37.9831 PRESSURE: 136600 102.711 68.2694 50.8268 115.226 -110.962 86.5599 15.8001 71.6567 22.6001 GPRESSURE: 136600 146.711 97.4988 46.9126 126.938 -48.2167 154.022 -44.9594 41.8376 16.0569 PRESSAVG: 136600 207.025 133.267 101.25 170.061 -72.3572 4.52967 46.3562 1.07147 -74.3537 GPRESSAVG: 136600 207.316 135.571 103.432 166.005 -66.7764 2.97449 55.4268 1.99112 -79.0979 TIMING: 136600 CPU: 357.772, 0.00255411/step Wall: 357.772, 0.00255411/step, 0.000141895 hours remaining, 204.164062 MB of memory in use. ENERGY: 136600 602.7309 1783.7502 1880.3560 105.7178 -217930.4848 19187.7646 122.0824 0.0000 32578.1018 -161669.9810 282.0311 -194248.0828 -161576.0651 281.9451 4.7827 38.1839 553909.3647 20.1047 20.4805 PRESSURE: 136640 -85.7316 -2.48893 59.3439 68.311 -85.6507 -40.2781 82.9932 -36.9178 -367.731 GPRESSURE: 136640 -43.6817 -15.2466 7.79393 186.323 -89.0306 -70.7501 118.416 -29.3375 -298.766 PRESSAVG: 136640 177.371 -86.9152 112.034 -33.3751 -27.2483 -19.1152 104.916 -33.5817 -83.502 GPRESSAVG: 136640 170.679 -83.0721 110.793 -34.2557 -35.1981 -14.8685 112.656 -30.1506 -70.0439 TIMING: 136640 CPU: 357.875, 0.00256698/step Wall: 357.875, 0.00256698/step, 0.000114088 hours remaining, 204.164062 MB of memory in use. ENERGY: 136640 584.7593 1761.8337 1886.8940 108.8336 -217662.8013 18836.3717 114.6977 0.0000 32647.7152 -161721.6961 282.6338 -194369.4113 -161631.5840 282.5985 -179.7043 -143.8262 554844.7141 22.2069 21.8123 PRESSURE: 136680 36.8578 -21.2072 195.885 123.063 -127.767 -55.9323 217.432 15.9029 -165.1 GPRESSURE: 136680 45.8527 -0.223255 269.427 200.668 -101.089 -94.2634 105.932 -11.9993 -91.461 PRESSAVG: 136680 -15.8157 59.9728 125.403 177.472 -184.109 -39.3754 161.434 7.57793 26.7961 GPRESSAVG: 136680 -17.7302 52.0679 119.497 184.646 -181.089 -39.6396 159.432 6.49623 25.7027 TIMING: 136680 CPU: 357.977, 0.00256592/step Wall: 357.977, 0.00256592/step, 8.55306e-05 hours remaining, 204.164062 MB of memory in use. ENERGY: 136680 612.7911 1784.2121 1857.7735 97.1478 -217490.1670 18871.5555 108.4366 0.0000 32454.7892 -161703.4611 280.9636 -194158.2502 -161617.6648 281.7573 -85.3363 -48.8991 554880.6914 -57.7094 -57.7057 PRESSURE: 136720 -29.7311 21.9563 122.313 61.0544 19.4206 113.798 156.838 176.336 -183.411 GPRESSURE: 136720 -34.1502 -48.2245 106.428 131.699 35.8629 45.6325 171.713 181.061 -104.107 PRESSAVG: 136720 113.613 -11.292 83.5148 88.5189 51.0743 50.6465 102.216 117.112 -131.419 GPRESSAVG: 136720 119.194 -12.2577 93.0863 90.0046 48.4248 51.1791 94.445 105.538 -135.685 TIMING: 136720 CPU: 358.08, 0.00256777/step Wall: 358.08, 0.00256777/step, 5.70616e-05 hours remaining, 204.164062 MB of memory in use. ENERGY: 136720 596.8932 1811.2227 1881.8861 99.6762 -217678.5835 18884.4195 112.6222 0.0000 32666.4707 -161625.3929 282.7961 -194291.8635 -161537.6914 282.2289 -64.5739 -34.1314 554829.3564 11.0896 10.6448 PRESSURE: 136760 -185.433 -69.1299 86.1552 -68.2443 227.054 -2.56624 189.008 4.39333 113.875 GPRESSURE: 136760 -165.409 -97.3131 -53.1333 -85.2613 306.196 24.0082 248.635 64.5382 119.301 PRESSAVG: 136760 -15.4267 -47.7188 43.7045 -26.8099 24.9269 -58.1539 125.057 -20.2131 7.3957 GPRESSAVG: 136760 -13.5114 -52.4293 42.9528 -28.8749 25.3609 -62.9557 128.423 -11.018 5.92241 TIMING: 136760 CPU: 358.183, 0.00256766/step Wall: 358.183, 0.00256766/step, 2.85296e-05 hours remaining, 204.164062 MB of memory in use. ENERGY: 136760 601.7543 1752.3186 1871.1796 93.5439 -217487.5348 18962.5395 103.9645 0.0000 32527.8242 -161574.4102 281.5959 -194102.2343 -161487.5181 281.9232 51.8321 86.6962 554277.1007 5.6320 5.9240 PRESSURE: 136800 -18.7066 133.96 38.3496 174.696 -115.163 137.009 121.195 92.3185 -217.788 GPRESSURE: 136800 39.9343 163.485 36.7306 162.724 -64.19 94.2765 155.71 73.0722 -220.025 PRESSAVG: 136800 68.9843 -53.9608 -38.2197 -37.1186 26.7017 53.8544 55.6056 28.5703 -81.4326 GPRESSAVG: 136800 64.4797 -51.943 -44.1977 -45.4453 31.7929 55.1188 59.4884 27.6867 -82.2115 TIMING: 136800 CPU: 358.285, 0.00255352/step Wall: 358.285, 0.00255352/step, 0 hours remaining, 204.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136800 608.5909 1704.3545 1853.2706 112.1840 -217451.2200 18907.0403 109.3725 0.0000 32566.3267 -161590.0805 281.9292 -194156.4071 -161497.9039 281.7880 -117.2193 -81.4267 555256.2121 4.7512 4.6870 TCL: Setting parameter langevintemp to 287 TCL: Setting parameter langevinpistontemp to 287 TCL: Running for 600 steps PRESSURE: 136800 -22.4097 134.64 37.7573 175.375 -113.798 136.064 120.603 91.3737 -217.076 GPRESSURE: 136800 39.9353 163.715 36.978 162.954 -64.4491 93.8506 155.957 72.6463 -219.971 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 608.5909 1704.3545 1853.2706 112.1840 -217451.2189 18907.0401 109.3725 0.0000 32565.3537 -161591.0525 281.9208 -194156.4062 -161498.6282 281.9208 -117.7614 -81.4949 555256.2121 -117.7614 -81.4949 PRESSURE: 136840 -24.9827 -4.01631 -118.22 48.7058 -78.5658 54.706 -110.912 1.17978 -92.0063 GPRESSURE: 136840 -45.8678 -21.3901 -56.2991 107.582 -22.7976 8.08307 -98.5477 -12.6925 -16.9738 PRESSAVG: 136840 102.05 34.8021 22.8553 85.8396 111.36 39.3247 62.8892 -15.552 -131.937 GPRESSAVG: 136840 109.271 27.2511 28.726 97.0754 106.615 27.3841 55.8351 -8.16233 -133.065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136840 CPU: 358.394, 0.00258449/step Wall: 358.394, 0.0025845/step, 0.000402033 hours remaining, 204.164062 MB of memory in use. ENERGY: 136840 594.0138 1757.5011 1888.1174 107.7169 -217817.2509 19105.4734 109.3131 0.0000 32674.8200 -161580.2952 282.8684 -194255.1151 -161494.2530 282.2567 -65.1849 -28.5464 556008.5467 27.1577 27.6070 PRESSURE: 136880 -148.843 -82.52 92.7777 -69.4595 -101.218 -40.8431 51.2753 -37.6013 -332.015 GPRESSURE: 136880 -113.456 -80.775 92.9593 -35.0595 -40.8955 -60.4295 78.906 -8.55844 -315.03 PRESSAVG: 136880 -71.4011 -47.1334 73.9326 -24.7922 32.9283 -13.8182 42.6886 -37.3734 -7.78809 GPRESSAVG: 136880 -74.4654 -37.7365 76.8133 -26.9184 34.2355 -8.06448 38.6357 -34.5881 -5.20683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136880 CPU: 358.498, 0.00260218/step Wall: 358.498, 0.00260218/step, 0.00037587 hours remaining, 204.164062 MB of memory in use. ENERGY: 136880 630.1733 1786.1628 1892.5283 96.4573 -217645.4886 18913.2413 104.4195 0.0000 32679.9368 -161542.5693 282.9127 -194222.5061 -161461.3311 282.7646 -194.0252 -156.4605 555874.4200 -15.4203 -15.1456 PRESSURE: 136920 49.6527 5.61492 101.57 40.3437 -160.933 -25.5694 96.4977 13.8244 190.34 GPRESSURE: 136920 134.69 -30.5437 147.48 94.4097 -114.781 -37.9284 96.0211 27.6789 169.575 PRESSAVG: 136920 19.3672 -55.1454 81.5483 -23.1118 12.348 -56.276 67.5808 -27.4973 -34.2542 GPRESSAVG: 136920 19.9998 -46.9179 65.4669 -31.8313 13.2601 -44.3557 84.3562 -31.0046 -33.6234 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136920 CPU: 358.602, 0.00258076/step Wall: 358.602, 0.00258076/step, 0.000344101 hours remaining, 204.164062 MB of memory in use. ENERGY: 136920 604.3358 1800.6927 1869.7662 100.6442 -217766.8636 19077.0204 96.5186 0.0000 32730.4088 -161487.4770 283.3497 -194217.8858 -161398.0987 282.7000 26.3532 63.1614 555319.0552 -0.8463 -0.1211 PRESSURE: 136960 224.923 -141.237 -32.289 -71.155 198.109 -28.4784 -40.4555 10.4825 -27.0787 GPRESSURE: 136960 248.985 -154.871 -45.1556 -46.3372 245.511 45.913 -21.5519 -48.5918 2.70181 PRESSAVG: 136960 -46.9463 -147.013 29.3838 -95.7327 112.831 33.1985 14.9445 68.919 27.0286 GPRESSAVG: 136960 -50.1826 -147.6 26.9463 -97.2642 111.363 25.2262 16.5227 66.6764 31.5269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136960 CPU: 358.704, 0.00256145/step Wall: 358.704, 0.00256145/step, 0.000313066 hours remaining, 204.164062 MB of memory in use. ENERGY: 136960 587.4659 1794.4123 1878.1450 105.7010 -217893.9245 19325.4304 103.7937 0.0000 32666.7591 -161432.2171 282.7986 -194098.9762 -161338.6182 283.1684 131.9845 165.7327 554863.4260 30.9710 30.9025 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES PRESSURE: 137000 -144.705 -190.53 -71.824 -183.357 -35.0075 -55.5835 26.5914 -97.7044 -265.501 GPRESSURE: 137000 -83.9447 -177.715 47.7717 -122.422 -3.51878 -146.309 -74.1266 -60.7361 -265.939 PRESSAVG: 137000 59.1956 -85.9276 -33.093 -48.8715 124.644 29.2938 1.95132 29.4917 -93.5753 GPRESSAVG: 137000 66.519 -84.4048 -20.799 -43.9317 122.85 19.262 -0.851496 32.2023 -100.845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137000 CPU: 358.821, 0.00292157/step Wall: 358.821, 0.00292157/step, 0.000324619 hours remaining, 204.289062 MB of memory in use. ENERGY: 137000 591.1591 1768.4304 1862.5581 100.8560 -217623.0006 18886.9686 117.5217 0.0000 32860.9230 -161434.5837 284.4795 -194295.5067 -161340.8510 283.1994 -148.4044 -117.8008 556112.7040 30.0882 29.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137040 14.9766 -9.54341 35.8464 -2.39427 46.0464 10.8983 231.855 -43.9073 -226.371 GPRESSURE: 137040 33.1158 -58.5686 9.44334 -34.8701 18.5326 -3.96463 212.218 -69.2186 -110.784 PRESSAVG: 137040 -72.1145 -85.1489 9.57517 -69.168 75.2153 -80.5274 162.97 -129.109 -71.8044 GPRESSAVG: 137040 -77.7848 -94.802 20.9749 -60.4332 78.6374 -67.7518 145.665 -131.635 -69.3984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137040 CPU: 358.93, 0.00273726/step Wall: 358.93, 0.00273726/step, 0.000273726 hours remaining, 204.289062 MB of memory in use. ENERGY: 137040 603.7940 1744.3205 1862.9784 114.3708 -217674.9920 19124.5832 107.3626 0.0000 32684.2927 -161433.2899 282.9504 -194117.5825 -161345.1937 282.4974 -55.1161 -19.7119 555727.0610 -22.9012 -22.8486 PRESSURE: 137080 -399.983 50.1127 -125.313 25.6551 -197.877 -116.116 26.5829 -165.498 -421.469 GPRESSURE: 137080 -404.17 11.8432 -32.9299 0.36534 -117.931 -79.4212 14.1026 -227.791 -384.203 PRESSAVG: 137080 -34.3161 16.7286 -69.1091 13.412 65.237 -9.94691 116.157 -65.8845 -50.2126 GPRESSAVG: 137080 -30.1666 18.0562 -75.6145 4.58215 62.1046 -11.0702 130.026 -66.9024 -51.6821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137080 CPU: 359.033, 0.00256965/step Wall: 359.033, 0.00256965/step, 0.000228413 hours remaining, 204.289062 MB of memory in use. ENERGY: 137080 602.5786 1751.0642 1874.5405 122.1259 -217369.5752 18922.9247 110.9058 0.0000 32500.7845 -161484.6511 281.3618 -193985.4356 -161394.2004 282.3485 -339.7765 -302.1014 556866.0504 -6.4306 -6.5814 PRESSURE: 137120 287.045 -144.121 -54.1968 -178.18 166.202 -51.4035 69.7873 -44.0535 -107.22 GPRESSURE: 137120 282.502 -176.763 -127.211 -114.053 180.925 51.2908 58.847 -121.66 -12.9357 PRESSAVG: 137120 43.2112 -27.6574 -13.2259 -62.8819 61.7393 8.54485 122.414 -13.1998 -59.2338 GPRESSAVG: 137120 37.1856 -27.3014 -11.0785 -61.3178 69.9066 7.17557 112.787 -12.6787 -59.4686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137120 CPU: 359.136, 0.00258194/step Wall: 359.136, 0.00258194/step, 0.000200817 hours remaining, 204.289062 MB of memory in use. ENERGY: 137120 592.5428 1773.2763 1871.4522 94.1773 -217975.3267 19365.6085 104.7253 0.0000 32760.3979 -161413.1465 283.6093 -194173.5443 -161328.9885 282.4965 115.3421 150.1637 555649.0216 15.2389 15.8745 PRESSURE: 137160 236.072 110.532 -114.259 147.156 -236.959 -79.9023 -26.0595 -25.7413 173.592 GPRESSURE: 137160 268.268 117.507 -84.1725 62.3989 -185.973 -115.423 27.4838 -67.7313 192.015 PRESSAVG: 137160 55.4159 37.2257 34.7114 36.2636 -27.2722 20.2083 139.139 46.2537 -17.3059 GPRESSAVG: 137160 60.8683 49.3744 28.0645 24.8662 -31.1318 17.6872 140.257 44.4078 -19.6089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137160 CPU: 359.239, 0.00255603/step Wall: 359.239, 0.00255603/step, 0.000170402 hours remaining, 204.289062 MB of memory in use. ENERGY: 137160 603.2862 1742.8510 1895.0894 101.5384 -217619.6938 19114.7346 114.1626 0.0000 32720.2681 -161327.7636 283.2619 -194048.0316 -161237.2422 283.7379 57.5681 91.4368 555446.6168 3.6126 3.3759 PRESSURE: 137200 -136.386 131.913 100.864 239.392 -113.662 -14.289 78.4304 52.462 -39.3276 GPRESSURE: 137200 -102.053 139.599 54.8847 189.962 -125.724 -24.1106 58.7577 -55.5393 35.8299 PRESSAVG: 137200 -37.0411 115.67 58.1185 198.603 -79.3154 -6.91784 87.0099 69.4711 44.0256 GPRESSAVG: 137200 -40.9878 112.314 55.6963 201.098 -77.787 -12.976 79.6586 68.4739 47.833 TIMING: 137200 CPU: 359.341, 0.00256298/step Wall: 359.341, 0.00256298/step, 0.000142388 hours remaining, 204.289062 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: 137200 581.5295 1754.4291 1900.5446 102.3525 -217553.6875 18993.1243 109.0401 0.0000 32801.0684 -161311.5990 283.9614 -194112.6674 -161211.3268 283.0523 -96.4583 -63.9824 556460.5214 -24.1103 -23.6473 PRESSURE: 137240 -357.76 181.604 154.453 222.647 3.08384 108.315 45.8614 127.918 -21.8846 GPRESSURE: 137240 -320.464 193.826 170.628 192.685 47.1206 60.8879 80.0457 130.944 3.95914 PRESSAVG: 137240 -16.4553 92.8682 201.988 167.469 -48.3058 3.80235 144.239 50.3707 40.6786 GPRESSAVG: 137240 -13.3547 88.572 198.731 169.802 -53.0648 13.8483 150.988 54.4879 41.9486 TIMING: 137240 CPU: 359.444, 0.00256575/step Wall: 359.444, 0.00256575/step, 0.000114033 hours remaining, 204.289062 MB of memory in use. ENERGY: 137240 620.3523 1797.8855 1879.4600 99.8407 -217558.3538 18909.0909 117.0385 0.0000 32817.8414 -161316.8444 284.1066 -194134.6858 -161227.6462 283.3908 -125.5202 -89.7949 555602.5794 -8.0275 -8.1570 PRESSURE: 137280 -163.403 95.9452 -88.0607 69.9877 154.078 -56.4285 -247.722 -104.538 -189.157 GPRESSURE: 137280 -137.566 51.1541 -151.643 134.089 192.839 -84.0926 -255.437 -122.364 -153.595 PRESSAVG: 137280 -35.5273 74.3219 45.4828 71.5927 89.8304 -14.5614 -91.4383 -31.8 -132.058 GPRESSAVG: 137280 -33.8472 79.2876 54.3415 73.4755 90.7971 -20.8528 -91.0791 -33.5128 -133.635 TIMING: 137280 CPU: 359.546, 0.00255739/step Wall: 359.546, 0.00255739/step, 8.52464e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 137280 619.2036 1789.0329 1894.4763 104.0606 -217599.9675 19078.7269 112.9760 0.0000 32735.8873 -161265.6039 283.3971 -194001.4912 -161179.7436 284.0244 -66.1607 -32.7736 555425.4079 -25.9183 -25.5618 PRESSURE: 137320 -67.6174 87.0049 72.451 74.5967 101.722 -27.5011 -46.9311 -113.972 -51.3621 GPRESSURE: 137320 -11.1782 -17.479 78.3926 127.916 147.837 46.9701 38.8846 -126.902 -49.1719 PRESSAVG: 137320 -9.19366 15.0146 109.594 -1.9319 116.913 19.6497 -34.4692 -54.0543 94.5737 GPRESSAVG: 137320 -11.2997 6.44094 113.421 2.57977 114.764 21.9449 -31.5514 -51.1444 99.9691 TIMING: 137320 CPU: 359.649, 0.0025751/step Wall: 359.649, 0.0025751/step, 5.72244e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 137320 590.9399 1780.5077 1870.1861 95.9665 -217285.1536 18990.2861 112.9252 0.0000 32618.0049 -161226.3372 282.3766 -193844.3421 -161133.0501 283.5999 -5.7525 29.1624 555773.4393 67.4311 67.8110 PRESSURE: 137360 -83.8008 16.5036 254.954 -37.8286 -113.888 -47.5549 219.575 -108.78 -30.1699 GPRESSURE: 137360 -92.9145 -47.1698 293.38 34.3573 -77.3371 -47.646 176.537 -68.0674 45.2303 PRESSAVG: 137360 -63.3939 98.9445 158.988 73.9332 144.83 38.0542 75.7523 -37.998 -68.7028 GPRESSAVG: 137360 -61.7533 93.7056 156.716 68.1885 148.385 35.9002 77.0386 -38.181 -74.3912 TIMING: 137360 CPU: 359.752, 0.00256569/step Wall: 359.752, 0.00256568/step, 2.85076e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 137360 609.4216 1755.4684 1886.4695 93.7571 -217349.8663 18981.6362 113.1267 0.0000 32690.7110 -161219.2757 283.0060 -193909.9867 -161125.4940 282.9165 -75.9528 -41.6737 554076.4743 4.2445 4.0803 PRESSURE: 137400 -148.396 72.8298 70.5458 -36.1935 5.98667 157.493 185.406 95.1865 -21.5098 GPRESSURE: 137400 -114.12 124.873 71.6154 -151.99 19.8331 164.891 234.215 101.186 23.4811 PRESSAVG: 137400 -145.59 118.73 47.3593 19.7892 78.9479 42.0148 88.1389 -15.818 85.8797 GPRESSAVG: 137400 -149.726 117.315 41.0193 29.1152 78.0797 48.6527 88.3427 -17.0691 88.5198 TIMING: 137400 CPU: 359.855, 0.00257262/step Wall: 359.855, 0.00257262/step, 0 hours remaining, 204.289062 MB of memory in use. ENERGY: 137400 607.4887 1750.0965 1863.2244 99.5516 -216978.7313 18872.0376 119.7360 0.0000 32533.0754 -161133.5211 281.6413 -193666.5966 -161045.8110 282.7383 -54.6398 -23.6020 554440.7867 6.4127 5.6245 TCL: Setting parameter langevintemp to 288 TCL: Setting parameter langevinpistontemp to 288 TCL: Running for 600 steps PRESSURE: 137400 -148.56 71.8926 68.9114 -37.131 1.579 157.431 183.771 95.1248 -27.7016 GPRESSURE: 137400 -114.39 124.665 71.2915 -152.197 20.2539 164.129 233.891 100.423 22.7898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 137400 607.4887 1750.0965 1863.2244 99.5516 -216978.7307 18872.0375 119.7360 0.0000 32532.1012 -161134.4948 281.6329 -193666.5960 -161046.4832 281.6329 -58.2275 -23.7821 554440.7867 -58.2275 -23.7821 PRESSURE: 137440 -25.419 25.9656 -136.873 -114.157 -151.768 -63.1614 4.95495 -129.952 -191.667 GPRESSURE: 137440 2.6032 13.003 -115.587 -112.514 -72.7223 -73.3865 36.8331 -101.716 -193.109 PRESSAVG: 137440 72.8935 -78.8365 60.2028 -198.822 74.759 13.3491 203.333 -41.4347 -173.911 GPRESSAVG: 137440 78.5727 -76.2843 65.0866 -194.002 76.4422 8.54233 189.932 -38.1565 -180.676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137440 CPU: 359.964, 0.00258154/step Wall: 359.964, 0.00258154/step, 0.000401573 hours remaining, 204.289062 MB of memory in use. ENERGY: 137440 605.8808 1784.6866 1861.3368 91.4017 -217268.4247 18797.3006 108.5816 0.0000 32811.7980 -161207.4386 284.0543 -194019.2366 -161125.2912 283.1568 -122.9515 -87.7426 554778.5077 -8.7527 -8.5538 PRESSURE: 137480 -221.247 -78.5239 7.00739 -222.067 77.4144 -46.6559 61.8701 -53.8172 -67.1089 GPRESSURE: 137480 -126.152 -89.5069 -24.1397 -199.643 106.201 -78.895 99.7285 17.3578 -82.9972 PRESSAVG: 137480 -1.91686 30.1527 -60.9957 -111.237 64.5507 41.0949 23.4179 -3.53649 -40.0382 GPRESSAVG: 137480 -5.35965 39.248 -61.3947 -122.212 61.1669 44.336 30.416 -8.91183 -34.6421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137480 CPU: 360.067, 0.00258014/step Wall: 360.067, 0.00258014/step, 0.000372687 hours remaining, 204.289062 MB of memory in use. ENERGY: 137480 596.1774 1761.0805 1879.7562 100.9405 -217074.9049 18825.3781 108.3984 0.0000 32632.2768 -161170.8972 282.5001 -193803.1739 -161079.8643 283.7728 -70.3137 -34.3158 555242.8053 7.5319 7.0551 PRESSURE: 137520 -313.133 2.20364 23.8552 -123.985 18.7987 7.92466 64.302 86.5239 -288.807 GPRESSURE: 137520 -272.528 -25.9919 25.6125 -113.324 52.4846 -23.4294 101.5 116.685 -271.297 PRESSAVG: 137520 -54.4471 -21.2448 57.3362 -165.25 192.102 -69.1667 109.06 -28.742 -89.0908 GPRESSAVG: 137520 -46.974 -34.7984 61.2385 -154.433 190.336 -85.1467 110.774 -24.5404 -94.3084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137520 CPU: 360.17, 0.0025769/step Wall: 360.17, 0.0025769/step, 0.000343586 hours remaining, 204.289062 MB of memory in use. ENERGY: 137520 607.5601 1774.0635 1849.7240 96.3351 -217103.0903 18822.3406 118.0303 0.0000 32637.8396 -161197.1971 282.5483 -193835.0367 -161106.6695 282.3767 -194.3806 -163.7801 555917.7811 16.1879 16.3511 PRESSURE: 137560 -517.213 180.565 51.222 120.203 -8.26297 20.203 111.853 116.024 -236.527 GPRESSURE: 137560 -450.777 161.989 21.1996 131.989 -5.03682 11.704 100.937 171.889 -205.607 PRESSAVG: 137560 -175.237 20.7921 -17.1875 -75.2219 85.2859 -52.9591 16.0713 40.7192 -33.9265 GPRESSAVG: 137560 -185.036 38.8682 -16.6907 -88.0636 89.6772 -45.8203 12.2735 38.3012 -29.336 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137560 CPU: 360.272, 0.00255344/step Wall: 360.272, 0.00255344/step, 0.000312088 hours remaining, 204.289062 MB of memory in use. ENERGY: 137560 614.7751 1763.0862 1875.8641 96.6833 -217224.6418 18766.9871 117.4429 0.0000 32882.9026 -161106.9004 284.6698 -193989.8030 -161012.9478 283.3856 -254.0010 -220.4737 556458.8349 -41.2924 -41.5650 PRESSURE: 137600 -110.377 50.3668 -22.1382 20.6255 169.677 18.8196 158.749 69.86 346.544 GPRESSURE: 137600 -54.7632 -39.5435 -59.1377 34.931 207.528 -0.142575 166.678 92.3247 352.793 PRESSAVG: 137600 -151.538 102.313 29.7298 59.3749 135.138 28.9658 150.042 97.3692 50.2946 GPRESSAVG: 137600 -146.121 98.3412 25.7069 64.7345 131.92 39.1 152.479 96.8472 47.8673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137600 CPU: 360.375, 0.002573/step Wall: 360.375, 0.002573/step, 0.000285889 hours remaining, 204.289062 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: 137600 550.8454 1781.5173 1897.9191 100.9420 -217585.2875 19283.9458 104.6021 0.0000 32762.4680 -161103.0478 283.6272 -193865.5158 -161011.4389 283.3458 135.2817 168.5195 555488.7759 11.2981 11.2221 PRESSURE: 137640 327.578 -56.7674 -29.2845 -24.2244 239.667 29.3865 201.915 75.502 -103.01 GPRESSURE: 137640 356.672 -76.4864 -28.0453 30.1294 241.65 32.661 188.277 180.339 -39.9305 PRESSAVG: 137640 59.2272 82.309 -39.2156 80.0884 88.1639 18.1005 178.162 69.9184 -110.846 GPRESSAVG: 137640 51.4579 72.4447 -47.2249 87.3108 91.1506 19.4326 175.087 62.3873 -106.533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137640 CPU: 360.478, 0.00257577/step Wall: 360.478, 0.00257577/step, 0.000257577 hours remaining, 204.289062 MB of memory in use. ENERGY: 137640 572.5911 1801.7136 1862.0845 97.7344 -217646.7906 19280.4748 102.7522 0.0000 32801.5448 -161127.8953 283.9655 -193929.4400 -161041.5301 283.2794 154.7449 186.1304 555139.5532 12.1819 12.0251 PRESSURE: 137680 323.343 -48.5906 -7.17745 -19.7218 171.037 71.529 132.057 146.731 42.1962 GPRESSURE: 137680 354.002 -9.13203 -99.7923 -87.7277 191.449 114.777 233.871 58.6862 86.6693 PRESSAVG: 137680 119.317 -22.8768 58.9799 8.76908 115.607 45.2251 249.165 102.77 -55.8137 GPRESSAVG: 137680 125.844 -13.0953 64.4326 3.47325 117.553 44.9788 253.019 95.1965 -63.7551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137680 CPU: 360.581, 0.00257615/step Wall: 360.581, 0.00257615/step, 0.000228991 hours remaining, 204.289062 MB of memory in use. ENERGY: 137680 562.8782 1764.0776 1893.2705 113.2921 -217311.8124 19191.3760 108.3871 0.0000 32537.9243 -161140.6067 281.6833 -193678.5310 -161047.7990 283.3634 178.8586 210.7070 554967.2363 59.7036 59.8807 PRESSURE: 137720 22.2881 27.9618 183.419 43.1396 121.394 49.3623 169.016 124.322 -166.198 GPRESSURE: 137720 39.0875 81.5685 134.766 26.2812 167.053 34.366 236.239 113.286 -137.556 PRESSAVG: 137720 86.8431 -45.5758 82.5448 -18.6411 66.034 -79.387 163.286 5.81975 -163.578 GPRESSAVG: 137720 81.4345 -52.0655 81.8633 -17.2408 68.4763 -77.6864 159.364 23.074 -159.891 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137720 CPU: 360.684, 0.00258226/step Wall: 360.684, 0.00258226/step, 0.000200842 hours remaining, 204.289062 MB of memory in use. ENERGY: 137720 597.4458 1795.8925 1866.8356 94.8660 -217208.9860 18882.8750 113.2547 0.0000 32867.2131 -160990.6034 284.5340 -193857.8165 -160898.2119 283.2280 -7.5053 22.8616 554901.0675 -3.5670 -3.3268 PRESSURE: 137760 142.972 -22.5906 203.315 -67.7242 -53.5607 -45.1342 87.458 3.18465 25.2501 GPRESSURE: 137760 163.873 -29.8653 231.427 -66.0153 2.49881 -28.9499 123.735 17.4846 49.9887 PRESSAVG: 137760 67.298 15.6201 238.88 -13.7672 13.4738 116.268 158.284 170.852 -59.0783 GPRESSAVG: 137760 67.2063 16.9816 231.661 -10.4734 14.1034 115.786 171.861 164.723 -59.9802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137760 CPU: 360.788, 0.00258318/step Wall: 360.788, 0.00258318/step, 0.000172212 hours remaining, 204.289062 MB of memory in use. ENERGY: 137760 602.5968 1846.3216 1871.7665 96.2912 -217333.1631 19022.5364 121.8159 0.0000 32717.8743 -161053.9604 283.2412 -193771.8347 -160968.8906 284.0848 38.2204 72.1202 554859.5836 7.2312 7.1098 PRESSURE: 137800 5.75575 -102.493 94.7676 -110.823 -40.9593 -70.1946 -42.5633 -24.6671 -65.3323 GPRESSURE: 137800 46.5096 -134.218 109.859 -63.3779 19.1931 -161.848 33.7783 21.6894 -58.7661 PRESSAVG: 137800 -33.6499 -13.0252 143.04 -37.0927 74.9633 21.1232 19.3369 55.552 -121.325 GPRESSAVG: 137800 -32.9511 -12.631 157.719 -43.371 73.269 22.2365 13.2269 62.1497 -121.311 TIMING: 137800 CPU: 360.89, 0.00256807/step Wall: 360.89, 0.00256807/step, 0.00014267 hours remaining, 204.289062 MB of memory in use. ENERGY: 137800 585.7618 1776.9820 1865.4177 110.5390 -217161.5162 18796.2617 117.7740 0.0000 32867.0367 -161041.7432 284.5325 -193908.7800 -160947.0953 284.1135 -33.5119 2.3122 555081.0033 -26.6705 -26.9978 PRESSURE: 137840 276.931 -185.658 131.126 -104.162 143.509 -162.484 20.4349 -140.098 -23.1653 GPRESSURE: 137840 376.801 -198.778 215.539 -49.253 154.308 -117.875 -10.3282 -147.64 -30.0611 PRESSAVG: 137840 151.084 -61.8057 117.99 -20.0498 -4.32148 -2.89241 -3.25928 47.6484 -101.565 GPRESSAVG: 137840 151.235 -54.7933 104.263 -23.4529 -4.05842 -9.59397 2.65742 44.1088 -101.394 TIMING: 137840 CPU: 360.993, 0.00256947/step Wall: 360.993, 0.00256947/step, 0.000114199 hours remaining, 204.289062 MB of memory in use. ENERGY: 137840 585.5684 1766.9092 1891.0824 93.4559 -217071.6462 19034.0174 123.0155 0.0000 32498.9698 -161078.6278 281.3461 -193577.5975 -160990.6324 282.6132 132.4250 167.0162 554725.2203 15.0656 15.2607 PRESSURE: 137880 97.8476 188.062 100.641 219.136 -189.79 -19.6029 22.8404 -59.5509 -111.12 GPRESSURE: 137880 139.065 153.319 182.756 237.949 -64.6378 -65.2056 72.9736 -38.2118 -178.841 PRESSAVG: 137880 25.1905 -22.0838 106.967 40.9588 -4.27642 26.0171 3.7192 16.9233 -117.583 GPRESSAVG: 137880 24.8701 -24.0407 119.7 44.4582 -7.53908 35.1261 -2.80105 10.5681 -115.526 TIMING: 137880 CPU: 361.096, 0.00257636/step Wall: 361.096, 0.00257636/step, 8.58787e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 137880 619.6167 1820.4028 1867.2459 109.4722 -217022.2458 18784.6704 116.5654 0.0000 32695.9141 -161008.3583 283.0510 -193704.2723 -160915.5215 283.1552 -67.6875 -34.8047 555900.9700 -32.2229 -32.7317 PRESSURE: 137920 134.748 -126.963 -115.716 -105.358 -2.69296 83.9055 -128.394 12.3818 47.7798 GPRESSURE: 137920 143.189 -133.83 -124.62 -61.5956 27.2513 86.6903 -120.875 42.5761 103.568 PRESSAVG: 137920 74.6416 11.496 -18.4301 38.2599 26.1749 -8.4811 -49.0971 -65.3407 -116.796 GPRESSAVG: 137920 79.7636 12.8454 -25.0211 36.3451 25.3834 -12.1622 -48.6082 -67.083 -120.226 TIMING: 137920 CPU: 361.199, 0.00257183/step Wall: 361.199, 0.00257183/step, 5.71518e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 137920 609.7904 1786.9837 1871.1901 104.4510 -217088.9026 18977.8537 122.5624 0.0000 32611.8597 -161004.2116 282.3234 -193616.0713 -160916.5288 283.9222 59.9448 91.3361 555524.7760 -5.3266 -5.0262 PRESSURE: 137960 -269.966 -155.275 25.9821 -115.859 -164.595 10.4236 2.57067 -49.3739 -532.75 GPRESSURE: 137960 -201.642 -112.973 -26.984 -111.891 -139.885 -50.0514 12.0032 -64.0717 -518.445 PRESSAVG: 137960 20.7351 -91.2716 -20.6998 -66.3066 44.4076 75.3801 -28.4923 6.31965 -15.3625 GPRESSAVG: 137960 19.2491 -94.8918 -20.3492 -60.7447 46.0516 69.4172 -30.7048 15.0198 -15.8931 TIMING: 137960 CPU: 361.301, 0.00255555/step Wall: 361.301, 0.00255555/step, 2.8395e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 137960 626.4929 1804.3193 1865.9595 104.8993 -216905.8460 18588.4621 123.4413 0.0000 32834.6459 -160957.6256 284.2521 -193792.2715 -160870.0513 283.9375 -322.4369 -286.6571 555637.5164 16.5934 16.4692 PRESSURE: 138000 -32.0519 -18.4919 8.35397 -23.2179 62.1209 -196.163 -69.1689 -217.239 -119.471 GPRESSURE: 138000 -4.68789 -42.1825 -117.703 -1.00266 69.7267 -219.255 -70.8439 -229.368 -62.5772 PRESSAVG: 138000 67.6048 -53.4663 53.3322 -16.6087 -26.3547 -51.5459 -2.18087 -86.3021 -116.484 GPRESSAVG: 138000 64.7974 -55.6257 53.4366 -17.8731 -23.6221 -33.3397 4.05753 -95.934 -116.819 TIMING: 138000 CPU: 361.405, 0.00258948/step Wall: 361.405, 0.00258948/step, 0 hours remaining, 204.289062 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: 138000 564.2012 1783.0392 1868.6206 95.5374 -216889.6977 18720.1920 110.3646 0.0000 32841.5467 -160906.1962 284.3118 -193747.7428 -160815.1819 284.3678 -29.8005 0.8205 555005.6453 -25.0779 -25.2146 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 -29.3646 -21.3403 9.08007 -26.0663 57.464 -194.756 -68.4427 -215.832 -125.028 GPRESSURE: 138000 -3.73402 -41.6317 -117.507 -0.451854 68.288 -219.291 -70.6482 -229.403 -62.2246 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 564.2012 1783.0392 1868.6206 95.5374 -216889.6972 18720.1919 110.3646 0.0000 32840.5629 -160907.1794 284.3033 -193747.7424 -160817.1115 284.3033 -32.3097 0.7765 555005.6453 -32.3097 0.7765 PRESSURE: 138040 -10.1677 70.6444 265.535 -0.312457 -302.943 -68.6672 222.406 -103.433 -265.585 GPRESSURE: 138040 -7.74619 88.2481 178.908 -17.4908 -237.095 -21.7452 297.515 -173.801 -235.202 PRESSAVG: 138040 116.243 -17.1235 109.195 -60.1492 -21.0869 -137.22 52.7225 -161.788 -27.5164 GPRESSAVG: 138040 113.974 -11.4869 102.027 -71.5986 -29.4856 -151.078 46.9041 -156.546 -17.7403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138040 CPU: 361.571, 0.0025623/step Wall: 361.571, 0.0025623/step, 0.000398581 hours remaining, 204.289062 MB of memory in use. ENERGY: 138040 590.1996 1825.7237 1877.7313 97.8493 -216901.3739 18735.9608 108.7998 0.0000 32791.9429 -160873.1665 283.8824 -193665.1094 -160778.5020 284.3212 -192.8986 -160.0145 554838.0124 22.5464 22.2495 PRESSURE: 138080 -153.25 -168.922 -107.954 -284.185 138.287 -118.362 -87.2774 -153.366 -221.132 GPRESSURE: 138080 -98.1358 -162.411 -97.0971 -352.555 158.499 -124.794 -25.3035 -122.268 -197.802 PRESSAVG: 138080 107.804 -21.2398 123.624 -120.796 -54.3405 -122.762 107.748 -166.482 -173.583 GPRESSAVG: 138080 114.722 -21.5845 132.38 -117.866 -52.9476 -124.838 110.406 -162.097 -182.384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138080 CPU: 361.674, 0.00255577/step Wall: 361.674, 0.00255577/step, 0.000369167 hours remaining, 204.289062 MB of memory in use. ENERGY: 138080 614.8536 1761.9902 1892.4150 105.2803 -216905.7249 18806.7798 116.2542 0.0000 32675.3243 -160932.8275 282.8728 -193608.1517 -160843.9891 284.1290 -78.6984 -45.8128 554772.9736 -40.0398 -40.2032 PRESSURE: 138120 -282.051 -24.2761 57.0462 -104.604 -185.735 -112.956 78.4172 -78.7699 -227.536 GPRESSURE: 138120 -252.373 -8.33548 53.2361 -101.788 -131.544 -47.8377 64.4424 -85.3965 -222.631 PRESSAVG: 138120 3.58902 -56.1399 28.0226 -174.107 56.5361 -62.7086 59.0478 -61.0274 -142.286 GPRESSAVG: 138120 -3.73056 -65.1415 20.7344 -170.176 61.5475 -65.3886 61.4816 -56.3643 -140.213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138120 CPU: 361.776, 0.00255816/step Wall: 361.776, 0.00255816/step, 0.000341088 hours remaining, 204.289062 MB of memory in use. ENERGY: 138120 608.2446 1765.1556 1865.7882 105.3133 -216571.0768 18487.0768 116.4760 0.0000 32815.8138 -160807.2085 284.0890 -193623.0223 -160716.4898 283.4711 -231.7740 -202.1830 555105.1608 -27.3871 -27.4652 PRESSURE: 138160 78.9883 58.0849 -46.6202 35.5535 98.6645 14.5514 20.9151 48.5233 -201.065 GPRESSURE: 138160 96.2706 21.1398 31.8958 -43.9167 199.127 48.1488 26.201 -24.2658 -229.289 PRESSAVG: 138160 152.003 26.6148 7.49903 -14.2022 32.6357 -43.5472 46.0213 3.16261 -101.063 GPRESSAVG: 138160 156.951 25.9745 9.06181 -13.8881 28.6823 -36.1626 54.5983 -4.62489 -102.509 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138160 CPU: 361.879, 0.00256332/step Wall: 361.879, 0.00256332/step, 0.000313295 hours remaining, 204.289062 MB of memory in use. ENERGY: 138160 612.0895 1800.1881 1874.0754 99.3418 -216920.0686 18853.2974 123.1591 0.0000 32706.8108 -160851.1065 283.1454 -193557.9173 -160758.5490 284.2915 -7.8040 22.0360 555101.5469 27.8585 27.7082 PRESSURE: 138200 110.83 -57.1108 -16.4258 -17.7831 -50.7718 86.512 124.825 130.79 -29.5449 GPRESSURE: 138200 135.302 -148.346 -80.2239 22.682 -30.713 127.019 98.1456 164.621 19.2128 PRESSAVG: 138200 29.4652 21.7049 38.6156 38.6032 -18.9997 103.886 154.125 141.191 -90.4092 GPRESSAVG: 138200 27.3906 24.3228 43.2368 43.4161 -18.9047 98.7337 154.107 136.674 -89.7559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138200 CPU: 361.982, 0.00257442/step Wall: 361.982, 0.00257442/step, 0.000286046 hours remaining, 204.289062 MB of memory in use. ENERGY: 138200 582.5637 1761.1704 1903.3860 112.0237 -216933.5314 18848.4726 120.6914 0.0000 32801.4225 -160803.8010 283.9644 -193605.2235 -160718.1802 283.6217 10.1709 41.2673 554889.2297 -26.6479 -27.0900 PRESSURE: 138240 88.0536 27.9589 -76.1521 -7.6293 -3.00933 131.474 93.1507 168.702 62.0655 GPRESSURE: 138240 71.3187 41.7606 34.1542 28.631 63.3827 149.548 87.4277 181.418 112.014 PRESSAVG: 138240 65.2269 49.2705 -27.4987 37.2138 -29.9451 -68.1516 139.819 -30.2827 -66.1879 GPRESSAVG: 138240 65.4601 43.006 -30.9742 48.1 -30.6284 -65.3014 134.493 -16.0716 -65.3711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138240 CPU: 362.084, 0.00256905/step Wall: 362.084, 0.00256905/step, 0.000256905 hours remaining, 204.289062 MB of memory in use. ENERGY: 138240 563.7683 1796.9042 1881.6217 98.4492 -217353.2737 19127.6909 119.9432 0.0000 32955.0570 -160809.8392 285.2945 -193764.8962 -160718.0375 284.0209 49.0366 82.2384 554855.8070 -10.3021 -10.1798 PRESSURE: 138280 151.3 117.988 149.303 43.5736 322.618 23.9413 170.002 53.4926 -147.093 GPRESSURE: 138280 177.068 26.5891 34.9081 51.6727 363.57 117.681 138.957 6.80286 -99.6214 PRESSAVG: 138280 -68.4663 26.3606 19.4287 -16.2167 58.5978 75.5068 121.296 110.045 -70.6499 GPRESSAVG: 138280 -68.6839 34.5157 22.832 -28.0091 57.0967 70.7412 123.099 98.8324 -69.5071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138280 CPU: 362.187, 0.00255959/step Wall: 362.187, 0.00255959/step, 0.000227519 hours remaining, 204.289062 MB of memory in use. ENERGY: 138280 599.2882 1748.3735 1891.0234 106.7773 -217650.6061 19192.2541 121.0908 0.0000 33123.1591 -160868.6397 286.7497 -193991.7987 -160771.9710 284.1632 108.9418 147.0055 553829.0969 -26.8395 -27.0314 PRESSURE: 138320 323.069 101.147 79.0377 18.2918 73.761 -1.37546 -57.285 26.2105 164.977 GPRESSURE: 138320 341.388 180.668 97.9256 -41.8426 69.2518 15.5202 -84.045 4.41347 252.238 PRESSAVG: 138320 26.7837 24.0971 77.6743 -62.1187 76.7946 -4.13195 21.0947 28.1635 90.3892 GPRESSAVG: 138320 23.3626 24.3309 81.2969 -61.2269 78.1423 2.15391 13.7285 29.1628 92.4193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138320 CPU: 362.29, 0.00257276/step Wall: 362.29, 0.00257276/step, 0.000200104 hours remaining, 204.289062 MB of memory in use. ENERGY: 138320 567.3351 1779.0651 1855.9923 81.1853 -217216.5647 19161.6652 122.3449 0.0000 32729.7999 -160919.1768 283.3444 -193648.9767 -160828.3892 285.0068 187.2690 220.9592 553959.2418 64.6558 64.6414 PRESSURE: 138360 -174.199 -119.335 55.5403 -108.128 -287.751 -19.3134 -137.023 -21.1773 -235.227 GPRESSURE: 138360 -99.8663 -90.8433 46.9706 -102.682 -273.55 -55.2169 -203.623 61.0737 -232.986 PRESSAVG: 138360 75.4627 66.7828 109.228 29.5677 7.96351 -23.5593 -78.5558 -13.9965 -46.6085 GPRESSAVG: 138360 75.9439 72.1457 106.834 33.6342 12.032 -26.1445 -81.9437 -13.4356 -51.1634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138360 CPU: 362.392, 0.00255202/step Wall: 362.392, 0.00255202/step, 0.000170135 hours remaining, 204.289062 MB of memory in use. ENERGY: 138360 643.0954 1817.6802 1869.3495 95.7777 -216861.5780 18615.1925 110.8261 0.0000 32797.2994 -160912.3572 283.9287 -193709.6566 -160830.8262 283.5335 -232.3923 -202.1340 554499.1608 12.2726 12.2708 PRESSURE: 138400 213.149 -45.2644 84.2833 31.8772 -101.23 -19.4167 -51.5511 -55.6682 -134.026 GPRESSURE: 138400 239.195 -7.98267 31.7261 146.29 -115.164 -56.9373 -13.3101 -2.40925 -40.7365 PRESSAVG: 138400 193.196 27.3509 43.0074 79.665 -87.9718 22.1441 -127.932 4.4086 -4.63413 GPRESSAVG: 138400 194.734 22.0848 42.6709 71.9625 -91.351 13.4308 -115.339 13.8248 -1.03297 TIMING: 138400 CPU: 362.494, 0.00256809/step Wall: 362.494, 0.00256809/step, 0.000142672 hours remaining, 204.289062 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: 138400 569.3260 1805.1512 1882.7640 98.6581 -216977.6667 18752.5065 120.9067 0.0000 32783.5702 -160964.7840 283.8099 -193748.3543 -160872.8964 284.5374 -7.3691 27.7645 554384.8911 33.5300 34.1167 PRESSURE: 138440 -203.428 -46.038 99.2449 29.8061 142.124 91.2678 22.0292 52.6388 59.1052 GPRESSURE: 138440 -189.533 -48.1544 74.4476 33.4129 210.816 58.2447 -15.6618 19.5834 77.3931 PRESSAVG: 138440 132.286 66.6179 47.1408 150.463 57.1241 28.8222 -57.7222 -16.7591 -114.239 GPRESSAVG: 138440 134.54 64.1038 45.0175 154.307 60.0232 30.4364 -69.275 -14.0168 -118.984 TIMING: 138440 CPU: 362.597, 0.00256379/step Wall: 362.597, 0.00256379/step, 0.000113946 hours remaining, 204.289062 MB of memory in use. ENERGY: 138440 605.9167 1828.8069 1861.4895 90.3570 -217078.2375 18873.3385 124.8317 0.0000 32731.8642 -160961.6332 283.3623 -193693.4974 -160871.6579 283.8811 -0.7328 32.8918 554787.5612 25.0570 25.1930 PRESSURE: 138480 -359.48 -188.757 40.4701 -181.342 -283.974 -206.725 13.8287 -204.786 -119.821 GPRESSURE: 138480 -345.607 -207.484 31.3986 -143.436 -267.157 -133.123 14.7954 -159.85 -59.7774 PRESSAVG: 138480 -191.405 -166.483 -24.4735 -126.934 6.07466 -72.3999 -64.7046 -84.2331 58.6267 GPRESSAVG: 138480 -188.174 -160.421 -28.5949 -129.099 1.60946 -62.6372 -49.6453 -89.0016 58.0028 TIMING: 138480 CPU: 362.7, 0.00257462/step Wall: 362.7, 0.00257462/step, 8.58207e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 138480 589.4991 1742.0596 1908.1632 104.7810 -216676.8354 18541.9818 120.3468 0.0000 32773.4632 -160896.5406 283.7224 -193670.0038 -160803.2531 283.7583 -254.4249 -224.1806 555595.8596 -42.2345 -42.8538 PRESSURE: 138520 -336.673 59.4067 26.0744 59.0075 20.2588 28.0037 5.28997 3.6122 -97.6676 GPRESSURE: 138520 -290.548 151.785 2.39645 -10.1567 12.2543 -8.05984 -19.6648 -19.1519 -43.3776 PRESSAVG: 138520 -133.008 -34.1354 13.3764 -21.0275 70.7798 -0.994444 -3.38447 -2.39663 57.7829 GPRESSAVG: 138520 -143.518 -38.2733 14.3368 -20.1946 79.7376 -15.4677 -10.198 -6.82363 58.2824 TIMING: 138520 CPU: 362.802, 0.00255982/step Wall: 362.802, 0.00255982/step, 5.68849e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 138520 576.5499 1801.9153 1855.4570 106.1200 -216955.3070 18818.5400 108.9072 0.0000 32806.9137 -160880.9039 284.0120 -193687.8176 -160794.7728 284.1224 -138.0274 -107.2238 556130.2884 -1.4816 -1.8326 PRESSURE: 138560 -331.99 109.648 7.14334 36.7237 -73.4981 15.3105 -71.7208 -21.4306 -29.705 GPRESSURE: 138560 -263.032 104.439 11.7099 45.9488 -85.3831 49.0485 -56.2169 0.465888 5.02743 PRESSAVG: 138560 -242.412 5.41575 79.994 -39.3166 16.9445 53.9997 13.2098 15.6702 161.869 GPRESSAVG: 138560 -229.014 13.468 85.7472 -44.5179 3.06127 66.01 7.11064 12.3141 161.727 TIMING: 138560 CPU: 362.905, 0.00256472/step Wall: 362.905, 0.00256472/step, 2.84969e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 138560 611.1924 1762.5349 1890.7080 97.5415 -216956.8689 18824.6220 106.1371 0.0000 32875.1685 -160788.9645 284.6029 -193664.1330 -160704.2066 284.3230 -145.0645 -114.4627 555581.3994 -21.1993 -21.4086 PRESSURE: 138600 5.84485 -58.3421 -67.8611 -81.2246 118.901 92.1002 -47.4868 50.7882 -96.1147 GPRESSURE: 138600 84.2581 -126.358 -75.8287 -30.0024 114.7 41.8633 -41.2322 29.2669 -71.6245 PRESSAVG: 138600 -57.0148 143.111 -27.0099 82.3673 31.8117 -32.8668 -55.214 -67.822 9.58125 GPRESSAVG: 138600 -66.6463 135.849 -30.2285 88.4295 41.175 -39.6144 -49.8541 -66.2383 9.74708 TIMING: 138600 CPU: 363.007, 0.00255502/step Wall: 363.007, 0.00255502/step, 0 hours remaining, 204.289062 MB of memory in use. ENERGY: 138600 593.5461 1772.5126 1863.9928 107.4205 -217248.1481 19041.0817 110.6799 0.0000 33017.9122 -160741.0023 285.8386 -193758.9145 -160641.9136 283.9891 9.5437 42.4447 555241.9806 -5.2073 -5.2414 TCL: Setting parameter langevintemp to 290 TCL: Setting parameter langevinpistontemp to 290 TCL: Running for 600 steps PRESSURE: 138600 5.92756 -57.2559 -67.7788 -80.1385 120.178 88.1251 -47.4043 46.8127 -102.216 GPRESSURE: 138600 84.2102 -126.164 -75.8087 -29.8085 115.864 41.2044 -41.212 28.6075 -71.454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 138600 593.5461 1772.5126 1863.9928 107.4205 -217248.1484 19041.0817 110.6799 0.0000 33016.9230 -160741.9917 285.8300 -193758.9147 -160650.4716 285.8300 7.9630 42.8734 555241.9806 7.9630 42.8734 PRESSURE: 138640 -307.314 134.765 168.357 264.368 439.776 -201.49 260.878 -210.208 105.245 GPRESSURE: 138640 -270.813 103.073 176.686 297.888 458.579 -162.719 271.619 -273.469 149.278 PRESSAVG: 138640 -110.732 -2.33193 6.93166 39.5978 114.47 -144.623 59.1084 -174.103 -27.1277 GPRESSAVG: 138640 -106.282 -3.58997 7.34021 38.6424 109.941 -154.835 48.3113 -162.323 -27.1254 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138640 CPU: 363.115, 0.0025625/step Wall: 363.115, 0.0025625/step, 0.000398611 hours remaining, 204.289062 MB of memory in use. ENERGY: 138640 626.0962 1780.9981 1867.4105 92.1340 -217053.1762 19019.4801 105.7982 0.0000 32912.5905 -160648.6686 284.9268 -193561.2591 -160563.4712 284.6215 79.2357 112.3480 555072.2586 -7.7965 -7.8218 PRESSURE: 138680 4.19146 -82.888 72.4412 108.774 -10.2577 -61.7487 238.207 -38.2126 27.869 GPRESSURE: 138680 69.488 -76.9319 106.453 59.7333 -19.3283 -120.433 222.003 21.5773 54.7799 PRESSAVG: 138680 -49.8617 52.3601 62.0418 234.17 26.1478 -9.69872 195.897 0.196293 25.9244 GPRESSAVG: 138680 -56.5827 54.9997 59.1428 238.028 28.8325 -4.54332 204.129 -10.9953 29.0552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138680 CPU: 363.218, 0.00257013/step Wall: 363.218, 0.00257013/step, 0.000371241 hours remaining, 204.289062 MB of memory in use. ENERGY: 138680 578.0851 1726.9739 1888.8251 100.8728 -216857.1324 18843.5017 114.8709 0.0000 32938.4900 -160665.5129 285.1510 -193604.0029 -160577.0586 284.9422 7.2676 34.9799 554784.4853 0.7368 0.4350 PRESSURE: 138720 201.645 -87.0978 153.156 32.684 123.414 -121.241 291.048 -69.4095 -161.512 GPRESSURE: 138720 246.655 -35.3618 110.71 5.1293 168.455 -156.61 339.879 6.13605 -159.549 PRESSAVG: 138720 -12.4978 -97.4091 71.4089 67.9932 -51.3402 -83.9994 231.386 -47.0099 46.4804 GPRESSAVG: 138720 -9.19985 -93.8827 76.109 70.9005 -47.4625 -76.6784 230.793 -41.8449 39.3023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138720 CPU: 363.321, 0.0025608/step Wall: 363.321, 0.0025608/step, 0.00034144 hours remaining, 204.289062 MB of memory in use. ENERGY: 138720 599.0411 1814.4538 1872.9416 103.3744 -216714.0076 18881.6013 108.2428 0.0000 32757.3847 -160576.9679 283.5832 -193334.3526 -160488.3673 284.4831 54.5159 85.1870 554214.5918 -5.7859 -5.7867 PRESSURE: 138760 133.958 88.0879 100.459 121.441 185.369 -74.378 163.241 30.4132 -117.339 GPRESSURE: 138760 142.367 97.2196 92.5903 49.912 235.919 -156.438 143.288 114.974 -82.4271 PRESSAVG: 138760 77.6208 -14.0091 71.7348 48.159 107.109 -121.233 176.169 -44.3035 -155.001 GPRESSAVG: 138760 75.1141 -8.13706 72.5854 38.6785 106.749 -110.406 173.204 -54.4025 -153.72 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138760 CPU: 363.423, 0.00254978/step Wall: 363.423, 0.00254978/step, 0.00031164 hours remaining, 204.289062 MB of memory in use. ENERGY: 138760 607.5115 1792.2048 1895.7848 102.1075 -216938.4052 19088.0546 109.2810 0.0000 32789.6491 -160553.8120 283.8625 -193343.4611 -160471.3139 284.4710 67.3298 98.6197 553711.8368 9.9096 9.3810 PRESSURE: 138800 -120.601 36.3354 -122.273 54.5561 116.054 -111.428 -109.403 -45.8216 -73.469 GPRESSURE: 138800 -85.1613 46.4402 -119.093 73.5252 148.813 -145.421 -130.602 30.7047 -32.8599 PRESSAVG: 138800 -21.9283 -14.4134 -11.708 12.803 36.4291 -119.114 36.797 -20.3434 82.5398 GPRESSAVG: 138800 -15.5237 -19.4305 -16.8313 8.35461 29.4238 -123.621 38.4441 -8.25861 82.452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138800 CPU: 363.525, 0.00257168/step Wall: 363.525, 0.00257168/step, 0.000285742 hours remaining, 204.289062 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: 138800 625.3639 1779.2471 1882.1299 86.9153 -216627.9165 18815.9976 116.1098 0.0000 32823.7467 -160498.4062 284.1577 -193322.1530 -160413.9130 284.9138 -26.0055 10.2640 554043.5611 32.3469 32.1174 PRESSURE: 138840 23.3176 -65.7728 12.6011 -78.6556 -77.4995 -90.6342 47.8872 -79.3728 105.153 GPRESSURE: 138840 53.5196 2.96847 28.7265 -88.7746 15.9643 -101.42 61.9719 -128.819 83.2526 PRESSAVG: 138840 -183.791 -31.6103 19.4572 -22.3536 60.6716 -30.2819 41.8317 0.736916 103.983 GPRESSAVG: 138840 -189.346 -34.0887 28.018 -9.16759 67.6246 -35.7005 35.4986 -3.8345 102.448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138840 CPU: 363.628, 0.00257333/step Wall: 363.628, 0.00257333/step, 0.000257333 hours remaining, 204.289062 MB of memory in use. ENERGY: 138840 613.0797 1771.3126 1887.7854 108.6112 -216744.7979 18818.7884 109.4775 0.0000 32971.9299 -160463.8133 285.4405 -193435.7432 -160379.6048 284.4794 16.9904 50.9122 554367.3417 -6.3788 -6.4246 PRESSURE: 138880 -42.7927 136.402 -53.4915 68.4825 266.475 -126.596 -20.6367 -148.552 35.6234 GPRESSURE: 138880 -41.0247 140.278 -19.7344 -13.9996 292.697 -113.771 -3.78642 -108.714 101.865 PRESSAVG: 138880 -8.60859 11.4952 17.4803 -45.6634 105.409 -107.88 45.6312 -124.348 33.7999 GPRESSAVG: 138880 -7.70503 12.7682 -1.04486 -53.8435 101.326 -114.084 63.5232 -131.46 37.2712 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138880 CPU: 363.731, 0.00256373/step Wall: 363.731, 0.00256373/step, 0.000227887 hours remaining, 204.289062 MB of memory in use. ENERGY: 138880 605.5148 1775.6583 1850.8538 93.9061 -216802.6508 18993.6249 112.3795 0.0000 32952.1865 -160418.5268 285.2696 -193370.7133 -160321.1622 285.3964 86.4354 117.8458 554124.3756 43.5335 43.6307 PRESSURE: 138920 184.458 -188.213 146.426 -184.75 33.2472 36.4966 224.562 19.0659 -90.1492 GPRESSURE: 138920 192.98 -174.66 165.283 -203.114 47.7359 -42.5129 213.599 34.2823 -10.1626 PRESSAVG: 138920 -81.7261 -89.6757 35.1344 -120.56 57.6129 -26.9404 108.334 -44.8132 -35.926 GPRESSAVG: 138920 -83.1261 -96.2376 60.5049 -110.354 59.6105 -27.1272 98.6534 -27.5113 -36.3141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138920 CPU: 363.833, 0.00256581/step Wall: 363.833, 0.00256581/step, 0.000199563 hours remaining, 204.289062 MB of memory in use. ENERGY: 138920 642.8184 1770.1476 1879.4899 90.1908 -217050.7079 18956.3816 117.2824 0.0000 33144.7596 -160449.6377 286.9367 -193594.3973 -160350.3794 284.7677 42.5186 76.8512 554471.1935 -20.0131 -19.9432 PRESSURE: 138960 253.315 -15.7688 -81.6674 87.5002 118.917 -31.6275 -40.5789 -31.3359 43.2186 GPRESSURE: 138960 233.314 -12.4961 -157.675 52.9835 176.148 -17.7181 24.4043 -41.403 110.136 PRESSAVG: 138960 19.4712 -74.7507 122.803 -17.6157 37.2504 -2.27777 188.8 -17.3501 -36.6414 GPRESSAVG: 138960 18.5505 -72.0681 111.905 -27.8091 38.3159 2.28047 188.364 -30.3675 -37.5977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138960 CPU: 363.936, 0.00255528/step Wall: 363.936, 0.00255528/step, 0.000170352 hours remaining, 204.289062 MB of memory in use. ENERGY: 138960 627.4852 1748.1284 1895.4662 96.0762 -216865.2555 19010.0992 116.8976 0.0000 32936.8736 -160434.2291 285.1370 -193371.1027 -160347.3955 286.1810 138.4835 173.1993 554647.7091 6.6934 6.4229 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 -7.11715 -117.203 29.6645 -25.0595 -83.5683 -146.859 23.2582 -125.912 88.8207 GPRESSURE: 139000 14.8658 -212.799 56.8255 44.0348 -41.5911 -126.135 15.564 -117.3 126.447 PRESSAVG: 139000 109.383 -39.0237 -13.491 67.1201 27.3636 11.4032 -4.58261 25.434 29.8577 GPRESSAVG: 139000 106.754 -42.8012 -10.5986 71.5558 28.4571 21.0668 -1.66472 27.2402 32.5552 TIMING: 139000 CPU: 364.078, 0.00356645/step Wall: 364.078, 0.00356646/step, 0.000198136 hours remaining, 204.289062 MB of memory in use. ENERGY: 139000 606.3758 1769.7623 1873.0464 101.9994 -216533.1867 18779.7298 110.6918 0.0000 33049.9052 -160241.6760 286.1156 -193291.5812 -160150.2010 285.5609 -0.6216 33.2406 555215.5802 55.5348 55.9220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 PRESSURE: 139040 -84.4129 -100.549 -27.204 -43.6156 -139.548 61.6642 -94.6502 85.1931 58.8841 GPRESSURE: 139040 -36.1706 -51.8722 37.8314 -78.5562 -118.858 47.3114 -124.817 33.7824 84.9463 PRESSAVG: 139040 33.137 -68.8953 72.5673 -9.08881 -92.2706 -82.7705 23.5905 -55.4056 -6.64009 GPRESSAVG: 139040 37.9202 -64.0144 71.9204 -10.3656 -99.7226 -91.3353 20.9474 -67.1973 -3.62786 TIMING: 139040 CPU: 364.183, 0.00261224/step Wall: 364.183, 0.00261224/step, 0.000116099 hours remaining, 204.289062 MB of memory in use. ENERGY: 139040 619.9307 1851.6246 1871.5872 104.9910 -216459.8215 18781.4783 113.2430 0.0000 33012.8711 -160104.0956 285.7950 -193116.9667 -160016.5778 285.8892 -55.0255 -23.3607 555879.7362 -21.9246 -21.8101 PRESSURE: 139080 -409.026 65.7542 -36.4482 157.844 67.8613 156.077 -152.424 137.488 -256.175 GPRESSURE: 139080 -331.507 54.1975 -50.3757 174.992 74.1261 208.67 -102.819 128.92 -235.846 PRESSAVG: 139080 -129.312 -113.299 -16.6002 -35.2115 80.1833 108.017 -116.884 110.574 10.5958 GPRESSAVG: 139080 -129.609 -112.459 -17.132 -32.7068 84.4592 113.794 -110.015 119.207 5.62921 TIMING: 139080 CPU: 364.285, 0.0025422/step Wall: 364.285, 0.0025422/step, 8.47399e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 139080 619.1567 1782.4235 1890.9839 96.2563 -216129.9312 18546.4084 114.6814 0.0000 33014.5452 -160065.4758 285.8095 -193080.0210 -159970.2705 286.4006 -199.1131 -164.4090 556781.5707 -12.8443 -13.1734 PRESSURE: 139120 -130.423 -72.1129 -31.777 -38.6625 -113.977 55.1261 -95.0067 74.0411 -31.4334 GPRESSURE: 139120 -92.537 -16.641 -63.3124 9.13088 -51.0979 125.42 -94.1733 0.6467 -38.1022 PRESSAVG: 139120 -197.516 95.0173 -10.6933 167.261 88.8427 47.1553 -112.674 36.4216 12.9125 GPRESSAVG: 139120 -195.664 84.7822 -14.7201 175.794 88.0675 40.9498 -119.206 43.8223 12.1567 TIMING: 139120 CPU: 364.387, 0.00255068/step Wall: 364.387, 0.00255068/step, 5.66817e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 139120 599.6773 1799.8058 1899.2909 101.3182 -216231.6553 18559.8551 113.8310 0.0000 33095.5713 -160062.3057 286.5109 -193157.8770 -159976.5733 286.5167 -91.9446 -60.5790 556512.2977 -31.9201 -31.8133 PRESSURE: 139160 -182.497 254.217 -38.7778 236.339 131.432 -18.6127 -51.9202 28.6447 -155.871 GPRESSURE: 139160 -120.411 260.241 -45.2751 284.236 153.856 17.4382 -62.3006 42.8702 -142.976 PRESSAVG: 139160 -5.8766 102.196 -5.88341 109.821 53.8283 9.46823 -35.2392 59.8043 81.6062 GPRESSAVG: 139160 -9.43874 106.921 2.5241 109.763 59.552 5.94091 -34.1534 62.0339 80.9211 TIMING: 139160 CPU: 364.488, 0.00254351/step Wall: 364.488, 0.00254351/step, 2.82612e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 139160 604.9612 1795.6907 1873.2618 96.6019 -216463.4508 18729.1010 111.5054 0.0000 33166.8553 -160085.4735 287.1280 -193252.3288 -159990.7839 287.0919 -68.9787 -36.5103 557057.3802 43.1860 43.6781 PRESSURE: 139200 -309.698 68.4929 114.334 20.1558 -119.379 -127.135 162.966 -72.0816 -220.418 GPRESSURE: 139200 -280.06 115.144 56.9819 16.456 -78.3226 -194.548 164.785 -83.0825 -176.168 PRESSAVG: 139200 -60.4286 10.0316 3.39969 -29.6889 198.543 -110.067 24.6454 -55.4888 -135.827 GPRESSAVG: 139200 -54.0316 7.66017 0.921513 -37.3095 194.725 -105.291 22.518 -67.8924 -137.24 TIMING: 139200 CPU: 364.59, 0.002541/step Wall: 364.59, 0.002541/step, 0 hours remaining, 204.289062 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: 139200 625.4377 1825.1939 1881.9845 112.2493 -216552.8886 18856.7036 119.1053 0.0000 33044.8523 -160087.3618 286.0718 -193132.2142 -159993.1967 286.7613 -216.4986 -178.1833 557595.3310 0.7624 1.1511 TCL: Setting parameter langevintemp to 291 TCL: Setting parameter langevinpistontemp to 291 TCL: Running for 600 steps PRESSURE: 139200 -301.899 69.1136 115.46 20.7766 -120.746 -127.946 164.092 -72.8923 -215.469 GPRESSURE: 139200 -280.656 114.779 57.6621 16.0904 -76.9606 -194.475 165.465 -83.0095 -175.495 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 625.4377 1825.1939 1881.9845 112.2493 -216552.8886 18856.7037 119.1053 0.0000 33043.8639 -160088.3502 286.0633 -193132.2141 -160001.4597 286.0633 -212.7047 -177.7038 557595.3310 -212.7047 -177.7038 PRESSURE: 139240 -437.368 214.259 -144.722 118.085 -645.772 -245.773 -48.2936 -203.379 -16.4347 GPRESSURE: 139240 -366.334 174.044 -182.931 102.774 -640.624 -252.542 -86.3968 -187.221 2.75045 PRESSAVG: 139240 -134.602 83.0825 -41.86 10.4111 -99.8632 -194.744 38.7584 -150.834 59.8399 GPRESSAVG: 139240 -142.128 91.2981 -44.8643 2.95488 -97.4211 -187.857 38.4037 -141.338 63.9312 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139240 CPU: 364.698, 0.00256016/step Wall: 364.698, 0.00256016/step, 0.000398247 hours remaining, 204.289062 MB of memory in use. ENERGY: 139240 618.4070 1798.6131 1884.0859 109.3190 -216409.9579 18641.4384 123.8393 0.0000 33162.2008 -160072.0543 287.0877 -193234.2551 -159982.3118 287.0053 -366.5250 -334.7358 558285.4698 -58.2085 -58.5392 PRESSURE: 139280 -182.956 59.1147 15.4006 -122.582 -50.5679 -33.3482 40.5954 -30.5034 -227.486 GPRESSURE: 139280 -218.977 106.988 -56.8832 -206.56 29.6352 -88.9831 108.529 7.37446 -177.807 PRESSAVG: 139280 -77.973 83.5281 -30.6806 -62.1851 -100.664 -83.0713 36.0595 -60.674 48.8242 GPRESSAVG: 139280 -73.692 82.1336 -24.7044 -59.5733 -101.705 -90.7864 39.1205 -66.0735 44.6716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139280 CPU: 364.799, 0.00253483/step Wall: 364.799, 0.00253483/step, 0.000366143 hours remaining, 204.289062 MB of memory in use. ENERGY: 139280 617.2447 1811.5060 1876.8232 99.4302 -216513.1201 18815.8442 119.5936 0.0000 33122.4081 -160050.2701 286.7432 -193172.6782 -159947.2160 286.1866 -153.6701 -122.3828 557515.3860 -43.2710 -43.5753 PRESSURE: 139320 36.6053 9.66073 12.0407 -181.843 -25.5457 -12.755 -3.02399 -0.984222 425.838 GPRESSURE: 139320 111.901 -101.846 32.9052 -133.233 61.2506 -32.6857 83.1192 21.6949 346.056 PRESSAVG: 139320 -24.7995 50.7776 46.7458 -136.514 -0.907159 2.9657 38.9515 8.25996 -33.7483 GPRESSAVG: 139320 -23.4942 52.22 47.6169 -132.579 -3.83929 4.89035 42.7348 6.22877 -31.9381 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139320 CPU: 364.902, 0.00255673/step Wall: 364.902, 0.00255673/step, 0.000340898 hours remaining, 204.289062 MB of memory in use. ENERGY: 139320 615.2654 1795.5359 1873.2467 103.7220 -216776.4909 19144.9352 115.9691 0.0000 33110.6512 -160017.1655 286.6415 -193127.8167 -159931.1501 286.8258 145.6324 173.0693 556196.7240 -19.8183 -19.7572 PRESSURE: 139360 218.013 -101.045 -83.1353 -244.554 -2.35521 -65.2997 -88.7284 -19.5083 22.4311 GPRESSURE: 139360 196.021 -26.5946 -55.8487 -278.702 86.9197 -63.8629 -161.036 61.2119 56.346 PRESSAVG: 139360 46.6931 46.573 64.2539 -125.499 -93.8094 20.4869 39.6827 51.211 96.0418 GPRESSAVG: 139360 50.4179 40.5368 60.2015 -127.961 -97.959 19.1272 33.6638 57.9365 94.9855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139360 CPU: 365.004, 0.00256363/step Wall: 365.004, 0.00256363/step, 0.000313333 hours remaining, 204.289062 MB of memory in use. ENERGY: 139360 589.0623 1757.1596 1894.8734 103.2641 -216627.4714 18926.4084 109.8096 0.0000 33297.0866 -159949.8075 288.2554 -193246.8940 -159855.6170 287.0115 79.3629 113.0955 556358.4240 16.3085 15.8148 PRESSURE: 139400 136.759 -175.547 -33.2179 -228.242 19.4253 -233.741 49.6274 -244.312 -93.4777 GPRESSURE: 139400 133.118 -256.327 -92.7863 -227.722 86.619 -229.487 216.27 -186.841 -57.5892 PRESSAVG: 139400 76.0639 -202.455 76.4508 -303.479 -36.4474 -111.289 125.916 -82.1572 -128.582 GPRESSAVG: 139400 73.1747 -206.162 62.7124 -299.613 -36.1532 -110.362 138.972 -82.0959 -124.968 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139400 CPU: 365.107, 0.00256414/step Wall: 365.107, 0.00256414/step, 0.000284905 hours remaining, 204.289062 MB of memory in use. ENERGY: 139400 610.1514 1849.8696 1883.0760 98.1862 -216513.3878 18911.4657 107.0233 0.0000 33156.2714 -159897.3440 287.0364 -193053.6155 -159804.8145 287.3112 20.9023 54.0491 556478.1112 -29.6553 -29.3154 PRESSURE: 139440 -324.481 -18.7355 23.2762 -6.11809 -207.571 -63.7617 180.147 -114.608 -94.6405 GPRESSURE: 139440 -349.784 -118.712 -0.170448 18.3681 -145.259 -82.671 141.689 -103.249 -35.5512 PRESSAVG: 139440 47.0449 -67.3819 14.3562 -84.8438 12.4887 -120.27 133.485 -154.507 -23.5803 GPRESSAVG: 139440 44.5107 -63.8559 34.14 -87.6188 16.1731 -127.688 117.29 -158.718 -24.692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139440 CPU: 365.209, 0.00254779/step Wall: 365.209, 0.00254779/step, 0.000254779 hours remaining, 204.289062 MB of memory in use. ENERGY: 139440 596.8957 1781.3384 1892.0549 101.4072 -215729.3491 18393.6031 114.0861 0.0000 32958.3027 -159891.6611 285.3226 -192849.9638 -159799.4772 286.6206 -208.8977 -176.8647 557374.1473 11.9844 11.9973 PRESSURE: 139480 -149.025 -19.5324 -115.777 -42.207 -104.029 -72.3633 47.9767 -139.839 -21.2149 GPRESSURE: 139480 -122.173 -45.9448 -71.9605 37.3397 -41.8091 -80.2744 24.2422 -176.453 4.10463 PRESSAVG: 139480 67.6506 -104.45 -81.9006 -93.4969 -21.2006 -6.42556 89.9557 -71.8358 -66.2338 GPRESSAVG: 139480 69.8766 -107.34 -93.9039 -84.168 -22.7689 9.09492 91.7262 -74.1884 -66.873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139480 CPU: 365.311, 0.0025486/step Wall: 365.311, 0.00254861/step, 0.000226543 hours remaining, 204.289062 MB of memory in use. ENERGY: 139480 628.7835 1820.8244 1882.5481 100.1276 -216249.4571 18654.1051 119.0653 0.0000 33192.6234 -159851.3798 287.3511 -193044.0032 -159766.3886 287.0143 -91.4230 -53.2926 556532.6661 -6.5946 -6.5884 PRESSURE: 139520 -196.086 122.634 -45.6099 27.9189 -221.221 44.1053 96.7552 22.267 -386.951 GPRESSURE: 139520 -200.165 158.604 -58.574 30.0424 -245.864 -8.67324 109.59 30.9105 -282.69 PRESSAVG: 139520 108.102 77.0617 40.7223 16.6514 -51.2093 -99.7681 188.448 -139.336 -56.5637 GPRESSAVG: 139520 107.554 81.2047 42.9178 7.38902 -51.2922 -115.362 176.49 -135.573 -56.3438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139520 CPU: 365.413, 0.00255418/step Wall: 365.413, 0.00255418/step, 0.000198659 hours remaining, 204.289062 MB of memory in use. ENERGY: 139520 599.9762 1801.8124 1887.4460 99.6333 -215914.0878 18449.3786 118.3840 0.0000 33136.0757 -159821.3816 286.8616 -192957.4573 -159732.6180 286.9044 -268.0861 -242.9066 557352.7625 0.1098 -0.0273 PRESSURE: 139560 -350.078 41.2299 -69.2673 -81.9921 -91.7447 -98.5441 21.4467 -135.041 56.0665 GPRESSURE: 139560 -312.517 123.135 -59.0404 -65.6511 -9.83093 -120.827 37.5188 -121.594 34.4366 PRESSAVG: 139560 52.4229 72.5856 -107.31 -44.136 34.457 -103.241 25.0121 -128.929 20.9669 GPRESSAVG: 139560 50.7969 80.0568 -105.862 -45.2111 33.988 -101.214 32.3753 -136.65 23.2586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139560 CPU: 365.515, 0.00255423/step Wall: 365.515, 0.00255423/step, 0.000170282 hours remaining, 204.289062 MB of memory in use. ENERGY: 139560 567.1793 1808.6479 1879.4388 99.1717 -216173.7966 18727.6202 106.9525 0.0000 33127.7949 -159856.9912 286.7899 -192984.7860 -159760.3008 287.2817 -128.5854 -95.9704 557073.6642 35.9489 36.0145 PRESSURE: 139600 -258.915 -28.1764 -37.956 -90.5514 35.2247 21.0448 21.1962 -35.9277 -10.5613 GPRESSURE: 139600 -164.807 -88.0119 -32.1542 -137.191 83.3604 -7.34374 -37.0161 4.83874 -56.2108 PRESSAVG: 139600 -177.713 78.4483 -107.237 -32.9406 94.5512 -46.8633 -32.0114 -103.149 -80.6685 GPRESSAVG: 139600 -176.69 77.3215 -106.69 -33.3443 98.4309 -44.8009 -28.9074 -94.9943 -84.7313 TIMING: 139600 CPU: 365.617, 0.00254434/step Wall: 365.617, 0.00254435/step, 0.000141353 hours remaining, 204.289062 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: 139600 568.1708 1806.4946 1877.4097 100.4753 -216330.0042 18832.2241 108.2409 0.0000 33184.2253 -159852.7635 287.2784 -193036.9888 -159760.9975 286.7156 -78.0838 -45.8859 556743.4692 -54.6102 -54.3302 PRESSURE: 139640 -198.208 -141.096 -96.8818 -90.344 248.21 -175.572 -90.8773 -228.701 -35.3827 GPRESSURE: 139640 -153.781 -122.806 7.01546 -118.29 245.591 -181.055 -163.677 -127.369 24.439 PRESSAVG: 139640 -73.2303 -108.915 -9.65279 -101.209 15.4413 -55.6439 18.7369 -107.458 60.9384 GPRESSAVG: 139640 -67.3603 -118.758 -18.3955 -100.792 9.98465 -61.768 13.9138 -104.342 60.9179 TIMING: 139640 CPU: 365.719, 0.00254551/step Wall: 365.719, 0.00254551/step, 0.000113134 hours remaining, 204.289062 MB of memory in use. ENERGY: 139640 588.1722 1764.5487 1895.1773 107.8423 -216219.2016 18688.8817 104.0103 0.0000 33213.3044 -159857.2648 287.5301 -193070.5692 -159766.5419 286.7915 4.8730 38.7498 555575.6044 1.0498 1.1808 PRESSURE: 139680 276.002 74.9814 55.3338 146.537 28.8351 51.7512 20.198 0.71331 112.896 GPRESSURE: 139680 287.608 56.4645 -3.86115 44.8087 99.735 78.4166 12.5986 -59.9993 130.052 PRESSAVG: 139680 33.9962 -48.1898 -65.0564 29.4638 53.8876 37.2103 -89.0118 -14.3433 -23.981 GPRESSAVG: 139680 25.4208 -43.422 -56.732 29.9336 58.3864 41.6026 -84.4204 -25.6659 -18.5084 TIMING: 139680 CPU: 365.821, 0.00255715/step Wall: 365.821, 0.00255715/step, 8.52383e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 139680 598.3934 1807.1081 1886.6653 103.0214 -216702.6681 19177.4640 110.1313 0.0000 33104.0552 -159915.8294 286.5843 -193019.8846 -159824.1727 286.9666 139.2446 172.4650 554986.6896 21.3009 21.7662 PRESSURE: 139720 -144.95 45.0237 -34.4775 47.3588 -248.328 -196.907 -106.523 -229.036 -142.66 GPRESSURE: 139720 -109.448 27.3139 8.89811 59.6286 -242.195 -216.543 -87.5807 -222.014 -103.13 PRESSAVG: 139720 -37.9406 73.9945 55.559 119.808 26.8684 -65.4541 -10.2686 -111.985 99.8846 GPRESSAVG: 139720 -36.5051 75.8429 54.1449 111.657 25.3922 -59.1949 -2.51466 -101.844 97.9562 TIMING: 139720 CPU: 365.923, 0.00255498/step Wall: 365.923, 0.00255498/step, 5.67773e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 139720 613.1316 1762.0303 1889.1811 95.0607 -216149.9331 18609.9507 112.4694 0.0000 33141.7393 -159926.3700 286.9106 -193068.1093 -159835.7007 286.0593 -178.6463 -151.5910 555884.7089 29.6041 28.9478 PRESSURE: 139760 -474.086 18.8911 50.8693 -27.2779 -92.4679 -91.6878 -15.2548 -137.605 -158.215 GPRESSURE: 139760 -445.937 -96.1016 -8.42267 83.2399 -49.3448 -48.6479 -9.6588 -160.424 -118.028 PRESSAVG: 139760 -136.458 -4.89856 3.95052 -52.2311 -19.6557 -48.8366 -64.8409 -88.119 50.5754 GPRESSAVG: 139760 -135.494 -11.0828 4.44628 -32.8004 -22.7099 -52.6006 -68.9354 -92.9302 53.3831 TIMING: 139760 CPU: 366.025, 0.00255266/step Wall: 366.025, 0.00255266/step, 2.83629e-05 hours remaining, 204.289062 MB of memory in use. ENERGY: 139760 645.4213 1820.7423 1879.4551 101.0989 -216054.0995 18507.8810 115.0584 0.0000 33069.4541 -159914.9883 286.2848 -192984.4424 -159823.6670 286.3746 -241.5896 -204.4365 556529.3884 -35.1795 -34.9404 PRESSURE: 139800 -211.015 116.919 -2.40922 18.3736 -102.748 95.9667 -46.8389 103.471 -292.524 GPRESSURE: 139800 -184.7 103.944 25.9284 18.0114 -60.7888 66.0309 -86.2989 63.5016 -265.517 PRESSAVG: 139800 -87.1591 63.5264 60.9432 0.180698 23.9402 -54.6352 -2.63987 -73.0776 7.9074 GPRESSAVG: 139800 -83.1425 70.2251 60.0622 -28.6499 26.4197 -50.1243 -4.19328 -77.9033 1.79804 TIMING: 139800 CPU: 366.127, 0.00255104/step Wall: 366.127, 0.00255104/step, 0 hours remaining, 204.289062 MB of memory in use. ENERGY: 139800 599.9360 1843.0578 1872.6337 98.1299 -215995.6905 18478.9489 119.8128 0.0000 33037.1891 -159945.9823 286.0055 -192983.1714 -159855.4391 286.6799 -202.0959 -170.3353 556163.0464 -18.4372 -18.3083 TCL: Setting parameter langevintemp to 292 TCL: Setting parameter langevinpistontemp to 292 TCL: Running for 600 steps PRESSURE: 139800 -208.879 116.391 0.342131 17.8454 -103.702 97.279 -44.0877 104.783 -294.008 GPRESSURE: 139800 -185.023 104.393 26.6119 18.4606 -61.1187 65.8384 -85.6155 63.3087 -265.631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 139800 599.9360 1843.0578 1872.6337 98.1299 -215995.6898 18478.9489 119.8128 0.0000 33036.1960 -159946.9747 285.9969 -192983.1707 -159854.8531 285.9969 -202.1960 -170.5910 556163.0464 -202.1960 -170.5910 PRESSURE: 139840 -235.063 -61.8165 44.6513 -160.223 -138.254 -81.2756 33.0071 -57.0865 -40.4572 GPRESSURE: 139840 -254.937 -12.5856 114.236 -135.135 -22.6202 -35.4412 11.063 -27.8596 -33.9537 PRESSAVG: 139840 -84.0827 50.2969 -30.378 -63.1884 218.262 66.9565 -56.0924 88.7125 -93.5195 GPRESSAVG: 139840 -83.497 51.8431 -27.9911 -45.3301 218.526 59.4108 -52.2914 91.4146 -93.6189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139840 CPU: 366.235, 0.00255868/step Wall: 366.235, 0.00255868/step, 0.000398016 hours remaining, 204.289062 MB of memory in use. ENERGY: 139840 591.8115 1804.4862 1872.9131 99.3495 -216011.6043 18680.3727 112.1303 0.0000 33069.1383 -159781.4027 286.2821 -192850.5410 -159687.7085 286.4054 -137.9249 -103.8369 556509.3811 13.5534 13.8033 PRESSURE: 139880 -218.701 -65.6264 175.457 -92.2532 -202.735 11.4874 205.532 50.9179 -330.792 GPRESSURE: 139880 -195.413 -101.117 243.279 -31.6841 -71.2835 -80.9903 178.651 92.5091 -394.934 PRESSAVG: 139880 -7.39794 7.15682 128.454 -57.4543 97.0213 -75.1964 142.86 -43.7217 -89.039 GPRESSAVG: 139880 -15.8518 -1.3454 128.233 -56.4073 105.542 -81.8423 137.212 -38.72 -89.0279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139880 CPU: 366.338, 0.00255918/step Wall: 366.338, 0.00255918/step, 0.000369659 hours remaining, 204.289062 MB of memory in use. ENERGY: 139880 590.8945 1743.6400 1892.4591 92.5170 -215650.0275 18384.2610 117.5970 0.0000 33102.1794 -159726.4796 286.5681 -192828.6590 -159632.1243 287.1661 -250.7425 -220.5436 557577.6184 0.1948 0.2207 PRESSURE: 139920 50.9069 24.5132 -101.514 23.535 -256.427 -93.7087 -69.2259 -57.6951 -95.7564 GPRESSURE: 139920 77.5706 -35.7404 -2.7755 21.8943 -188.553 -197.493 -114.909 56.3687 -86.1328 PRESSAVG: 139920 61.7235 31.4338 144.268 12.5549 -7.97446 -113.93 174.96 -78.2518 -72.17 GPRESSAVG: 139920 59.1718 32.9025 139.282 16.0915 -12.368 -106.376 185.634 -84.0095 -64.9902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139920 CPU: 366.44, 0.0025492/step Wall: 366.44, 0.0025492/step, 0.000339893 hours remaining, 204.289062 MB of memory in use. ENERGY: 139920 590.7712 1851.9490 1877.0194 97.0816 -216165.6933 18638.3412 123.4101 0.0000 33214.9536 -159772.1673 287.5444 -192987.1209 -159680.4439 287.8341 -100.4256 -65.7051 556854.9728 -6.1403 -6.0621 PRESSURE: 139960 -293.99 -68.4498 -39.9392 -45.2405 -228.74 71.7621 -10.7603 119.368 -20.1334 GPRESSURE: 139960 -229.897 -34.0411 -20.222 -101.073 -215.562 -53.8712 -72.3823 157.412 0.956553 PRESSAVG: 139960 -0.396182 -62.7859 -31.9153 -28.9274 -46.7784 55.27 1.06053 99.0873 119.078 GPRESSAVG: 139960 10.3882 -55.407 -29.1429 -32.4827 -53.4148 56.3694 -3.57945 100.974 115.647 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139960 CPU: 366.542, 0.00257054/step Wall: 366.542, 0.00257054/step, 0.000314177 hours remaining, 204.289062 MB of memory in use. ENERGY: 139960 623.0819 1844.6049 1882.1070 108.2588 -216155.9092 18669.5814 120.5166 0.0000 33070.3790 -159837.3795 286.2928 -192907.7585 -159751.5638 287.9659 -180.9544 -148.1675 556816.3017 23.9677 24.2069 PRESSURE: 140000 154.249 -58.2133 13.3384 -35.0509 -91.7171 18.7076 -49.0713 112.456 184.214 GPRESSURE: 140000 187.254 -97.0276 36.0186 -6.66066 -71.6147 53.2111 22.9319 13.7275 232.384 PRESSAVG: 140000 -82.9221 15.7367 11.4102 55.2899 46.2811 61.0934 -8.23818 132.292 30.6833 GPRESSAVG: 140000 -88.4691 6.57737 3.86946 62.2363 48.8765 65.8565 -4.26392 128.616 34.6308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140000 CPU: 366.646, 0.00259264/step Wall: 366.646, 0.00259264/step, 0.000288071 hours remaining, 204.289062 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: 140000 595.4156 1778.7025 1899.2105 99.9593 -216435.7563 19047.7032 120.2827 0.0000 33199.1133 -159695.3693 287.4073 -192894.4826 -159599.9281 287.5221 82.2486 116.0078 557290.6755 -1.9859 -1.6540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 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: 140040 -44.4854 41.9313 21.0686 16.5017 -58.7246 86.1115 20.7827 157.968 118.194 GPRESSURE: 140040 -3.95409 33.9874 17.4363 66.0468 -12.2331 102.679 32.6275 67.1168 129.077 PRESSAVG: 140040 -41.0973 -19.3016 61.1653 -39.9896 -157.977 -26.8718 18.9803 55.8141 63.0492 GPRESSAVG: 140040 -34.5497 -7.93254 60.5319 -44.6403 -161.361 -32.6721 19.651 59.3918 59.8794 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140040 CPU: 366.767, 0.0030341/step Wall: 366.767, 0.00303411/step, 0.000303411 hours remaining, 204.289062 MB of memory in use. ENERGY: 140040 597.3591 1783.5400 1904.2000 91.9342 -216152.1531 18895.6187 121.4882 0.0000 33107.8577 -159650.1553 286.6173 -192758.0130 -159562.8286 287.3646 4.9947 37.6300 557216.4037 -45.3416 -45.3439 LDB: ============= START OF LOAD BALANCING ============== 370.396 LDB: ============== END OF LOAD BALANCING =============== 370.396 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 370.398 PRESSURE: 140080 27.6224 6.9986 151.309 21.2236 191.52 5.09707 160.307 56.9384 127.11 GPRESSURE: 140080 85.8762 -75.0348 173.731 124.414 160.027 28.9461 159.541 11.3676 212.395 PRESSAVG: 140080 -164.156 115.627 -21.2192 114.616 -20.6443 -33.0635 -20.2366 28.6955 220.125 GPRESSAVG: 140080 -165.687 107.017 -7.51233 117.041 -22.1877 -19.2721 -24.5567 23.4238 222.528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140080 CPU: 366.873, 0.00262803/step Wall: 366.873, 0.00262803/step, 0.000233603 hours remaining, 206.527344 MB of memory in use. ENERGY: 140080 584.5402 1807.4415 1879.2683 97.4878 -216574.7789 19071.9845 114.1229 0.0000 33501.1968 -159518.7369 290.0224 -193019.9337 -159429.4348 288.0089 115.4174 152.7660 556435.5264 11.7748 11.5511 PRESSURE: 140120 -148.282 145.738 68.5648 129.844 -45.537 43.2032 2.98872 77.4149 -157.18 GPRESSURE: 140120 -134.761 74.4333 54.1325 132.723 34.2703 143.644 33.5196 28.587 -146.327 PRESSAVG: 140120 -124.611 64.2929 174.465 61.7881 45.7661 130.238 150.92 178.845 90.7059 GPRESSAVG: 140120 -126.587 66.4265 174.088 58.7758 52.355 122.391 155.683 179.814 87.5445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140120 CPU: 366.976, 0.00257488/step Wall: 366.976, 0.00257488/step, 0.000200268 hours remaining, 206.527344 MB of memory in use. ENERGY: 140120 600.7809 1824.9155 1890.4034 110.0983 -216196.3501 18691.4119 115.1125 0.0000 33425.9231 -159537.7046 289.3708 -192963.6277 -159441.6342 289.2933 -116.9997 -82.2725 557334.5180 3.9536 4.4374 PRESSURE: 140160 -187.178 289.498 214.491 277.44 -14.215 80.3374 87.6376 65.3226 46.2184 GPRESSURE: 140160 -187.002 320.038 172.678 278.275 32.2127 116.581 135.481 11.9615 105.874 PRESSAVG: 140160 -4.40409 210.077 139.36 190.073 67.3176 99.08 33.8656 108.375 61.7538 GPRESSAVG: 140160 -7.93104 209.134 132.225 180.147 65.7046 96.1675 27.8984 119.474 65.9418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140160 CPU: 367.078, 0.00256476/step Wall: 367.078, 0.00256476/step, 0.000170984 hours remaining, 206.527344 MB of memory in use. ENERGY: 140160 559.9867 1854.3617 1899.0170 91.0772 -215936.0450 18739.5186 114.3772 0.0000 33215.5944 -159462.1121 287.5500 -192677.7065 -159371.0324 289.5779 -51.7247 -16.3051 557504.4626 41.5558 41.2384 LDB: ============= START OF LOAD BALANCING ============== 370.656 LDB: Largest compute 5788 load 0.018730 is 15.6% of average load 0.119908 LDB: Average compute 0.001359 is 1.1% of average load 0.119908 LDB: TIME 370.659 LOAD: AVG 0.119908 MAX 0.169137 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 206.527 MB LDB: TIME 370.66 LOAD: AVG 0.119908 MAX 0.169137 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.527 MB LDB: TIME 370.66 LOAD: AVG 0.119908 MAX 0.169137 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 206.527 MB LDB: ============== END OF LOAD BALANCING =============== 370.662 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 370.666 PRESSURE: 140200 -155.422 88.0039 -11.3947 23.7335 -236.479 -57.2025 -141.404 -64.0957 -254.508 GPRESSURE: 140200 -148.737 -0.702729 -101.566 82.2789 -154.525 -69.3433 -25.2272 4.88554 -243.241 PRESSAVG: 140200 36.2454 80.7968 14.4715 35.5232 102.926 37.2869 -131.126 16.2772 -32.4204 GPRESSAVG: 140200 33.3862 88.9553 10.6326 39.3761 107.396 36.5492 -128.084 13.6024 -34.179 TIMING: 140200 CPU: 367.192, 0.00285113/step Wall: 367.192, 0.00285113/step, 0.000158396 hours remaining, 206.750000 MB of memory in use. ENERGY: 140200 634.6846 1852.3515 1885.8719 103.2290 -216214.0215 18822.2430 127.3328 0.0000 33296.3561 -159491.9527 288.2491 -192788.3088 -159403.6244 289.2207 -215.4699 -182.1680 557731.1478 35.5836 35.5344 PRESSURE: 140240 -179.759 49.6956 -37.4342 -59.463 -238.654 -58.7418 -197.96 -7.99204 -128.632 GPRESSURE: 140240 -148.095 53.4477 -10.7766 -109.937 -240.846 -80.2238 -172.122 -33.6198 -62.9892 PRESSAVG: 140240 -65.8311 152.277 26.8848 53.0231 -51.0745 -57.4947 -108.903 -25.1758 2.50535 GPRESSAVG: 140240 -60.7428 150.271 37.6099 53.371 -55.3979 -53.7536 -116.427 -31.5806 1.62079 TIMING: 140240 CPU: 367.295, 0.00256153/step Wall: 367.295, 0.00256153/step, 0.000113846 hours remaining, 206.949219 MB of memory in use. ENERGY: 140240 618.4845 1761.3777 1881.4921 96.4299 -216076.0221 18794.1394 113.8917 0.0000 33395.1207 -159415.0860 289.1041 -192810.2067 -159319.2576 287.8260 -182.3485 -150.6433 558172.4953 -38.1334 -38.1733 PRESSURE: 140280 -268.06 119.795 14.2244 58.1377 33.8537 -30.4434 -78.9351 11.9684 130.92 GPRESSURE: 140280 -232.486 96.012 35.9904 138.045 57.0663 -70.2166 -34.1937 34.4131 176.605 PRESSAVG: 140280 -82.5604 88.5166 -67.0204 -7.80865 -34.3741 -80.0526 -210.569 -28.6874 228.798 GPRESSAVG: 140280 -83.3236 81.7919 -69.3683 -2.75149 -33.292 -82.5555 -201.924 -25.8181 228.401 TIMING: 140280 CPU: 367.397, 0.00255795/step Wall: 367.397, 0.00255795/step, 8.52648e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 140280 608.0989 1778.4031 1893.1133 103.5539 -216313.3823 18899.8676 112.2997 0.0000 33437.7225 -159480.3234 289.4729 -192918.0459 -159391.4571 288.4838 -34.4286 0.3951 557133.2068 37.2877 37.2618 PRESSURE: 140320 68.6872 25.354 -60.3837 -14.0967 105.858 -65.7851 -39.2392 -30.2135 203.264 GPRESSURE: 140320 118.109 45.5598 -40.3598 24.449 72.5546 4.59228 -18.7705 -31.394 272.444 PRESSAVG: 140320 -211.982 120.352 52.6529 85.7716 62.7343 -31.3042 19.3972 19.5587 161.703 GPRESSAVG: 140320 -214.704 120.993 46.7553 89.7837 67.3776 -34.9317 14.1845 26.6477 160.343 TIMING: 140320 CPU: 367.499, 0.00256075/step Wall: 367.499, 0.00256075/step, 5.69056e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 140320 622.1724 1814.4917 1893.7554 93.2545 -216458.2328 19049.9057 116.2192 0.0000 33363.5187 -159504.9152 288.8305 -192868.4339 -159414.3904 288.6743 125.9361 154.3693 556908.4699 4.1515 4.3389 PRESSURE: 140360 -312.71 201.639 -99.0575 191.586 -202.054 -26.0168 -3.47337 -45.4465 -203.287 GPRESSURE: 140360 -295.005 140.737 -71.2132 159.117 -220.276 -80.9664 38.2972 -69.4717 -88.6739 PRESSAVG: 140360 -101.983 35.3075 -129.535 6.06647 -29.2848 -89.5129 -64.6878 -89.8266 29.3563 GPRESSAVG: 140360 -101.594 41.4342 -123.823 -6.07086 -32.622 -82.9467 -62.5839 -94.9865 32.6521 TIMING: 140360 CPU: 367.602, 0.00256308/step Wall: 367.602, 0.00256308/step, 2.84787e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 140360 634.1077 1792.7029 1888.1167 108.6046 -215926.7717 18613.8656 110.4658 0.0000 33249.0957 -159529.8127 287.8400 -192778.9084 -159436.9616 288.7975 -239.3502 -201.3182 557460.0264 -33.9705 -33.8546 PRESSURE: 140400 -143.715 -27.8464 25.3053 -54.7607 309.472 29.8271 98.5524 -2.4802 -108.124 GPRESSURE: 140400 -159.841 -68.9437 35.0811 -100.183 385.301 60.8452 80.7927 -29.1703 -73.9985 PRESSAVG: 140400 -137.815 37.3252 -17.6902 11.1842 75.6272 -20.1748 55.4926 -43.5787 -79.0366 GPRESSAVG: 140400 -133.068 32.1406 -28.3144 6.83338 81.4688 -27.0513 56.6221 -36.5017 -90.121 TIMING: 140400 CPU: 367.703, 0.00253553/step Wall: 367.703, 0.00253553/step, 0 hours remaining, 206.949219 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: 140400 592.2222 1773.6274 1886.7568 96.4905 -215863.0565 18698.3181 111.1422 0.0000 33193.1592 -159511.3402 287.3557 -192704.4994 -159417.8516 288.2620 19.2111 50.4871 556640.4581 -47.0748 -47.2402 TCL: Setting parameter langevintemp to 293 TCL: Setting parameter langevinpistontemp to 293 TCL: Running for 600 steps PRESSURE: 140400 -142.503 -26.8302 23.3067 -53.7445 307.413 29.7415 96.5541 -2.56567 -109.719 GPRESSURE: 140400 -159.192 -68.5563 35.564 -99.7957 384.901 60.8957 81.2759 -29.1198 -73.7102 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 592.2222 1773.6274 1886.7568 96.4905 -215863.0562 18698.3181 111.1422 0.0000 33192.1507 -159512.3484 287.3470 -192704.4991 -159422.0096 287.3470 18.3971 50.6663 556640.4581 18.3971 50.6663 PRESSURE: 140440 168.773 64.8092 -39.5964 86.1737 -9.97659 -14.5614 -24.1554 -100.916 2.31321 GPRESSURE: 140440 196.449 49.1737 -31.9102 54.2725 61.3213 -87.0436 -5.84524 -113.574 0.603002 PRESSAVG: 140440 -38.6276 51.3916 27.08 51.8963 117.884 -47.3473 79.315 -110.677 -61.575 GPRESSAVG: 140440 -40.0455 49.6368 27.5005 57.8114 114.158 -38.8137 79.4986 -118.296 -57.1098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140440 CPU: 367.812, 0.00256489/step Wall: 367.812, 0.00256489/step, 0.000398983 hours remaining, 206.949219 MB of memory in use. ENERGY: 140440 603.9969 1813.7725 1874.6386 111.3520 -216437.7090 18914.7924 113.6540 0.0000 33574.6466 -159430.8561 290.6583 -193005.5027 -159334.1606 288.0940 53.7033 86.1244 555949.0465 5.8937 5.6675 PRESSURE: 140480 29.3086 -47.0663 239.936 12.0414 -109.328 29.4151 228.589 -8.6294 -243.253 GPRESSURE: 140480 35.7697 -49.5436 260.063 15.1453 -55.4156 -18.5033 168.549 -6.75206 -195.698 PRESSAVG: 140480 -19.0603 -0.239198 22.3552 39.4087 40.2211 31.5096 9.46305 -39.7218 54.7017 GPRESSAVG: 140480 -26.9612 10.0778 35.4337 37.3663 39.9691 21.7658 3.49446 -39.5516 61.2201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140480 CPU: 367.914, 0.00256262/step Wall: 367.914, 0.00256262/step, 0.000370156 hours remaining, 206.949219 MB of memory in use. ENERGY: 140480 644.4467 1826.3073 1861.9227 97.6386 -215843.7845 18644.3965 114.5005 0.0000 33236.5230 -159418.0491 287.7311 -192654.5722 -159330.0151 289.4447 -107.7574 -71.7815 556885.8487 25.2875 24.7427 PRESSURE: 140520 -72.9125 -1.19151 45.6115 142.704 30.9486 -80.3591 91.9345 -90.9393 144.443 GPRESSURE: 140520 62.5636 35.696 -5.03664 132.763 21.8347 -102.615 77.0229 -53.191 134.738 PRESSAVG: 140520 142.661 -14.8645 138.944 85.5561 -19.552 9.84925 157.758 -4.05355 -49.1376 GPRESSAVG: 140520 152.401 -15.009 139.589 78.7394 -19.5997 19.8458 156.743 -10.1375 -57.8681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140520 CPU: 368.017, 0.00256892/step Wall: 368.017, 0.00256892/step, 0.000342523 hours remaining, 206.949219 MB of memory in use. ENERGY: 140520 566.1904 1832.0334 1873.9768 108.0903 -216205.6155 18924.8922 124.1809 0.0000 33338.1025 -159438.1490 288.6105 -192776.2516 -159346.2271 288.3353 34.1596 73.0454 557037.4129 24.6570 24.9779 PRESSURE: 140560 57.1459 -37.4348 -80.2315 78.8817 -153.093 -52.2989 1.63616 -60.4864 62.8954 GPRESSURE: 140560 92.0109 -131.691 -56.8279 79.2176 -113.861 -140.022 -22.1074 -34.3995 96.7749 PRESSAVG: 140560 79.9303 145.979 26.3455 269.332 46.4562 -30.0378 100.117 -53.9972 8.41125 GPRESSAVG: 140560 75.7374 134.883 22.8985 282.889 45.2509 -34.5722 98.8296 -55.8687 14.1794 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140560 CPU: 368.119, 0.00256149/step Wall: 368.119, 0.00256149/step, 0.000313071 hours remaining, 206.949219 MB of memory in use. ENERGY: 140560 592.7411 1794.5888 1908.4735 96.0455 -216114.5756 18697.7540 115.7275 0.0000 33460.4414 -159448.8036 289.6696 -192909.2450 -159364.4441 288.4252 -11.0173 24.9748 556152.9547 44.9326 45.0559 PRESSURE: 140600 -87.7312 -133.503 -159.98 -42.4326 75.8256 42.219 -101.226 71.9887 -128.179 GPRESSURE: 140600 -67.8229 -115.67 -211.17 -67.0953 142.977 24.7194 -94.7479 167.16 -107.546 PRESSAVG: 140600 54.9285 -74.4994 -129.675 42.6055 -174.449 16.6047 -59.7243 30.3906 34.366 GPRESSAVG: 140600 52.3704 -76.4453 -128.784 44.0213 -175.13 18.2352 -57.2703 35.2703 36.9715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140600 CPU: 368.221, 0.00255001/step Wall: 368.221, 0.00255001/step, 0.000283335 hours remaining, 206.949219 MB of memory in use. ENERGY: 140600 595.9254 1878.0307 1881.4470 105.2778 -215790.3534 18593.0791 114.6237 0.0000 33245.8067 -159376.1631 287.8115 -192621.9698 -159287.5126 287.7966 -46.6948 -10.7974 557025.1064 -28.3848 -28.5961 PRESSURE: 140640 -194.163 2.7913 -102.745 87.5776 -297.147 66.6502 -69.8256 111.448 -24.396 GPRESSURE: 140640 -200.539 67.6496 -60.393 50.0628 -207.957 74.9935 -52.968 79.0367 -12.0765 PRESSAVG: 140640 29.9104 -25.2001 -155.766 50.5636 -80.2144 -78.84 -106.707 -37.0538 58.6948 GPRESSAVG: 140640 37.6581 -18.9438 -159.2 48.232 -84.9831 -89.007 -111.225 -31.4111 55.8598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140640 CPU: 368.324, 0.00256258/step Wall: 368.324, 0.00256258/step, 0.000256258 hours remaining, 206.949219 MB of memory in use. ENERGY: 140640 598.2036 1787.0572 1893.2887 98.4198 -216117.1304 18588.6932 113.4832 0.0000 33661.0879 -159376.8968 291.4066 -193037.9847 -159278.5347 289.1772 -171.9020 -140.1908 557577.2291 2.7969 2.8449 PRESSURE: 140680 -38.5176 6.59611 -70.694 15.266 -125.743 -158.619 -89.4246 -146.138 25.7061 GPRESSURE: 140680 -20.9089 2.5172 -115.404 58.3802 -84.6985 -95.4862 -55.9832 -134.701 83.8752 PRESSAVG: 140680 -26.8212 -46.6563 34.1338 8.32139 89.3121 -159.955 51.1514 -123.403 -10.369 GPRESSAVG: 140680 -34.141 -50.4601 36.3294 13.043 91.7884 -145.127 55.5615 -125.622 -5.26535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140680 CPU: 368.426, 0.00255058/step Wall: 368.426, 0.00255058/step, 0.000226718 hours remaining, 206.949219 MB of memory in use. ENERGY: 140680 601.4085 1789.6094 1855.2772 99.7513 -215888.6546 18708.3339 118.3702 0.0000 33360.7372 -159355.1669 288.8065 -192715.9041 -159260.9184 288.8851 -46.1850 -7.2441 557526.7515 17.3739 17.4607 PRESSURE: 140720 -206.518 37.6927 -165.671 7.04708 -108.301 -26.9872 -261.222 -10.7144 239.028 GPRESSURE: 140720 -163.894 -0.632705 -110.44 36.5187 -58.5724 -23.3602 -151.069 13.7626 243.401 PRESSAVG: 140720 14.3842 23.3276 -92.1731 8.54693 61.0451 -46.9457 -155.166 -38.7923 69.7164 GPRESSAVG: 140720 19.6581 27.074 -91.4554 7.17243 58.486 -40.1898 -151.904 -51.7885 65.1316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140720 CPU: 368.528, 0.00254578/step Wall: 368.528, 0.00254578/step, 0.000198005 hours remaining, 206.949219 MB of memory in use. ENERGY: 140720 580.6224 1838.1506 1891.7695 99.1169 -216022.6901 18731.3652 113.1967 0.0000 33487.4297 -159281.0391 289.9033 -192768.4688 -159184.2951 289.1407 -25.2635 6.9783 557768.9361 48.3819 47.7585 PRESSURE: 140760 -125.956 -51.1179 36.2465 -146.337 -194.827 -246.137 -61.4795 -229.402 -35.7233 GPRESSURE: 140760 -101.448 -26.2435 28.2725 -144.075 -108.115 -177.662 -14.8218 -245.202 -40.573 PRESSAVG: 140760 -96.0383 55.7936 -26.1687 -16.8407 25.8728 -135.011 -129.483 -121.783 114.836 GPRESSAVG: 140760 -100.427 49.8646 -23.6787 -15.9574 29.5598 -144.35 -131.996 -109.007 116.479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140760 CPU: 368.63, 0.00254978/step Wall: 368.63, 0.00254978/step, 0.000169986 hours remaining, 206.949219 MB of memory in use. ENERGY: 140760 601.7676 1795.5414 1915.0756 95.6878 -215657.6901 18593.5427 110.5224 0.0000 33313.9706 -159231.5820 288.4016 -192545.5526 -159144.6349 290.1623 -118.8355 -83.3787 558255.8338 14.8902 15.2040 PRESSURE: 140800 -85.5202 197.75 -21.4789 78.9799 -140.722 -33.7274 -82.8775 29.0454 -218.557 GPRESSURE: 140800 -23.6367 122.439 17.166 106.453 -126.828 -35.4084 -100.132 -0.717226 -192.404 PRESSAVG: 140800 -49.2068 24.2295 -17.9186 -88.9573 46.0183 -99.4557 -82.2682 -66.415 30.9071 GPRESSAVG: 140800 -42.0846 28.3998 -21.8467 -92.6888 39.6738 -100.389 -86.9831 -66.4754 28.5912 TIMING: 140800 CPU: 368.732, 0.00255339/step Wall: 368.732, 0.00255339/step, 0.000141855 hours remaining, 206.949219 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: 140800 613.2889 1869.9361 1875.4103 102.2385 -215900.8385 18631.8432 116.3414 0.0000 33546.0876 -159145.6926 290.4111 -192691.7802 -159054.7219 289.9424 -148.2664 -114.2895 558583.2158 9.2395 8.7268 PRESSURE: 140840 -211.555 240.269 101.103 122.375 -111.832 -82.0649 35.6478 3.58315 -201.306 GPRESSURE: 140840 -219.797 280.715 139.684 139.505 -77.9321 12.1788 33.177 46.9494 -120.844 PRESSAVG: 140840 18.249 124.495 5.80479 7.52073 -120.535 -42.1663 -55.6614 32.0106 -126.33 GPRESSAVG: 140840 12.4447 122.455 13.9311 2.83688 -116.022 -35.49 -54.3658 32.7614 -123.714 TIMING: 140840 CPU: 368.834, 0.0025636/step Wall: 368.834, 0.0025636/step, 0.000113938 hours remaining, 206.949219 MB of memory in use. ENERGY: 140840 608.7469 1819.4380 1895.6362 103.7802 -215575.4213 18547.4427 124.7964 0.0000 33324.1134 -159151.4675 288.4894 -192475.5809 -159061.5056 288.9931 -174.8976 -139.5243 557734.9833 -76.2055 -75.7638 PRESSURE: 140880 316.01 -84.197 82.916 -207.595 232.51 93.3785 16.3547 134.062 -289.834 GPRESSURE: 140880 360.082 -104.29 144.471 -173.603 287.869 30.7509 -31.0437 197.432 -287.037 PRESSAVG: 140880 105.81 13.1747 18.6916 -107.935 130.853 23.8925 -42.9058 97.872 -86.1912 GPRESSAVG: 140880 101.283 14.7487 2.7701 -107.785 136.245 18.5023 -35.1246 84.7634 -88.4255 TIMING: 140880 CPU: 368.937, 0.00255539/step Wall: 368.937, 0.00255539/step, 8.51797e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 140880 593.5975 1815.9532 1887.9620 101.5968 -215792.9097 18842.8866 120.5085 0.0000 33296.6661 -159133.7389 288.2518 -192430.4050 -159037.8570 289.0928 86.2286 120.3049 557023.8612 50.1575 49.7010 PRESSURE: 140920 247.277 -64.6364 -88.5155 -71.2708 -97.6276 103.073 -184.14 13.1287 -182.814 GPRESSURE: 140920 255.973 -73.0888 -46.3588 -104.535 -25.6198 106.708 -245.996 60.355 -154.494 PRESSAVG: 140920 131.087 -27.0092 171.677 -107.115 61.3732 60.2284 89.4275 29.5864 -165.368 GPRESSAVG: 140920 135.658 -26.9103 177.428 -100.734 57.6211 51.0568 85.3903 35.8234 -165.441 TIMING: 140920 CPU: 369.039, 0.00254884/step Wall: 369.039, 0.00254884/step, 5.66408e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 140920 612.0685 1783.0379 1884.8691 110.5181 -216011.0702 18810.0653 115.4355 0.0000 33600.2904 -159094.7855 290.8803 -192695.0758 -159009.2138 289.0984 -11.0548 25.2865 556864.2093 9.0310 9.2793 PRESSURE: 140960 148.241 44.1426 -109.082 120.01 42.809 -31.6987 -229.229 -191.518 -89.5034 GPRESSURE: 140960 196.109 17.1393 -157.748 84.5537 30.9707 -4.38954 -271.621 -221.389 -30.2441 PRESSAVG: 140960 101.239 27.4207 -31.814 70.2817 40.1685 16.91 -151.946 -119.014 -18.0921 GPRESSAVG: 140960 99.4802 26.4996 -32.2796 71.178 44.8949 24.5402 -156.442 -110.112 -21.1717 TIMING: 140960 CPU: 369.141, 0.00257333/step Wall: 369.141, 0.00257333/step, 2.85926e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 140960 585.6763 1793.6545 1886.0971 100.0940 -215613.1385 18677.7578 117.0399 0.0000 33328.1062 -159124.7127 288.5240 -192452.8189 -159034.8070 289.1380 33.8488 65.6118 557956.0117 41.1050 41.0678 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES PRESSURE: 141000 -224.436 -18.0565 51.4664 0.584529 -446.309 6.74968 -41.2453 -86.5897 -166.087 GPRESSURE: 141000 -103.048 23.2991 9.77471 35.6929 -471.736 -31.1888 -23.3646 18.4868 -154.897 PRESSAVG: 141000 -0.755398 10.4731 1.38439 72.1869 -31.9098 83.3301 -96.0985 -51.8175 -77.5287 GPRESSAVG: 141000 3.31451 7.89297 3.05234 79.3513 -33.6571 85.9189 -85.1215 -51.3212 -80.5717 TIMING: 141000 CPU: 369.277, 0.00339408/step Wall: 369.277, 0.00339408/step, 0 hours remaining, 206.949219 MB of memory in use. ENERGY: 141000 622.2125 1809.5184 1875.5801 95.9498 -215266.2017 18234.9320 112.1819 0.0000 33464.4280 -159051.3990 289.7041 -192515.8270 -158963.9276 289.0018 -278.9441 -243.2269 559177.6350 -36.7313 -36.9714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 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 -226.913 -18.8313 54.4326 -0.190239 -444.097 7.73865 -38.279 -85.601 -166.286 GPRESSURE: 141000 -103.141 22.9254 10.0178 35.3191 -471.655 -31.4159 -23.1215 18.2595 -155.626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 141000 622.2125 1809.5184 1875.5801 95.9498 -215266.2023 18234.9320 112.1819 0.0000 33463.4275 -159052.4002 289.6955 -192515.8277 -158963.6297 289.6955 -279.0987 -243.4740 559177.6350 -279.0987 -243.4740 PRESSURE: 141040 -258.009 22.8467 -107.293 29.8621 -346.205 92.1824 -146.302 100.493 -103.029 GPRESSURE: 141040 -158.042 -87.1114 -189.252 91.3308 -320.057 20.7025 -77.6326 113.438 -135.309 PRESSAVG: 141040 59.5209 71.4912 3.27796 75.2139 -31.8344 116.952 -63.9998 67.4077 -33.478 GPRESSAVG: 141040 57.9878 75.054 14.0824 72.2261 -32.3738 124.104 -67.7436 59.2492 -31.7768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141040 CPU: 369.392, 0.00255644/step Wall: 369.392, 0.00255644/step, 0.000397669 hours remaining, 206.949219 MB of memory in use. ENERGY: 141040 611.7001 1797.3694 1890.3111 100.5334 -215119.9297 18384.5694 117.5762 0.0000 33205.6479 -159012.2222 287.4638 -192217.8701 -158918.5066 288.6325 -235.7477 -204.4693 559445.3872 -1.9305 -2.0543 PRESSURE: 141080 -190.293 42.4261 12.4057 55.8884 -75.7753 -186.461 -1.81902 -81.4545 -115.176 GPRESSURE: 141080 -146.281 158.984 100.81 -8.93576 -30.5259 -165.259 -44.9233 -31.3979 -104.195 PRESSAVG: 141080 -160.669 5.29276 -15.4802 6.0064 -7.08579 -37.9264 -44.7871 20.6221 35.7416 GPRESSAVG: 141080 -160.817 1.2518 -31.6795 -1.13422 -12.346 -46.1097 -41.0837 21.4811 41.5539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141080 CPU: 369.494, 0.00254763/step Wall: 369.494, 0.00254763/step, 0.000367991 hours remaining, 206.949219 MB of memory in use. ENERGY: 141080 573.6741 1814.6237 1853.0113 100.7083 -215447.6305 18558.7799 116.0236 0.0000 33441.3457 -158989.4640 289.5043 -192430.8097 -158892.9546 288.8927 -127.0813 -93.6675 558557.0451 -44.0043 -43.8698 PRESSURE: 141120 -238.073 36.3457 30.0825 63.2456 -4.80063 -280.459 24.6063 -104.983 -62.6801 GPRESSURE: 141120 -211.536 57.6488 39.1336 74.738 50.0288 -297.151 4.79666 -87.3175 -41.819 PRESSAVG: 141120 -187.078 -17.2102 82.1591 6.27715 122.383 -166.893 64.1181 -21.2233 194.36 GPRESSAVG: 141120 -187.532 -16.9263 94.2308 10.2572 128.225 -165.036 57.7444 -23.0242 190.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141120 CPU: 369.596, 0.00255588/step Wall: 369.596, 0.00255588/step, 0.000340784 hours remaining, 206.949219 MB of memory in use. ENERGY: 141120 610.7915 1817.7866 1870.9763 112.1494 -215739.1968 18712.0425 118.0118 0.0000 33591.4450 -158905.9937 290.8037 -192497.4387 -158810.2470 289.8993 -101.8512 -67.7754 558134.0502 43.2217 43.7153 PRESSURE: 141160 50.5996 -28.0988 -57.7623 -8.12009 28.033 23.53 54.6185 211.318 -153.043 GPRESSURE: 141160 35.1717 8.11112 -9.3567 -52.5717 82.9303 81.2177 87.5413 216.062 -85.326 PRESSAVG: 141160 -65.1975 -35.5024 -22.5047 -10.7227 -39.9949 -85.9969 19.3129 99.8049 7.0103 GPRESSAVG: 141160 -68.719 -35.3256 -21.1031 -16.314 -41.3606 -90.7397 24.2239 102.283 12.8988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141160 CPU: 369.698, 0.00256482/step Wall: 369.698, 0.00256482/step, 0.000313478 hours remaining, 206.949219 MB of memory in use. ENERGY: 141160 607.0954 1759.9060 1869.7617 106.0313 -215643.4109 18778.0537 108.2809 0.0000 33500.1296 -158914.1523 290.0132 -192414.2819 -158826.0070 289.8524 -24.8036 10.9253 559053.7778 -32.7273 -32.3936 PRESSURE: 141200 143.659 -264.205 -56.1143 -271.421 31.2311 44.2763 83.7359 179.967 176.359 GPRESSURE: 141200 193.244 -227.737 -44.3121 -237.409 63.2827 15.022 47.5063 209.096 210.768 PRESSAVG: 141200 47.2867 -27.8487 -21.2572 -12.6894 -68.6884 -40.8478 122.687 125.139 -46.3538 GPRESSAVG: 141200 54.487 -19.9665 -19.8697 -11.6353 -71.8606 -27.7772 119.432 120.228 -50.5025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141200 CPU: 369.801, 0.0025583/step Wall: 369.801, 0.00255831/step, 0.000284256 hours remaining, 206.949219 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: 141200 597.5682 1793.4903 1855.9897 99.0226 -215470.2940 18778.8148 111.9638 0.0000 33361.0046 -158872.4401 288.8088 -192233.4447 -158778.8499 289.8259 117.0829 155.7649 558400.4677 -22.5852 -22.6253 PRESSURE: 141240 60.6546 6.98301 -29.4311 -78.708 157.777 -81.6066 61.1274 -9.06712 64.5794 GPRESSURE: 141240 64.5282 4.5151 -11.3249 -136.779 213.485 -58.2148 -56.1769 -20.2 105.737 PRESSAVG: 141240 52.5052 -162.322 -65.9095 -206.57 75.3113 -13.6046 56.3296 99.2439 36.739 GPRESSAVG: 141240 42.8446 -171.434 -69.849 -212.475 80.1418 -20.0279 54.3444 96.724 41.425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141240 CPU: 369.902, 0.00253696/step Wall: 369.902, 0.00253696/step, 0.000253696 hours remaining, 206.949219 MB of memory in use. ENERGY: 141240 616.2276 1771.2783 1869.9122 110.1881 -215637.7610 18857.0527 104.4197 0.0000 33403.0340 -158905.6485 289.1726 -192308.6824 -158810.6634 288.8758 94.3369 127.9168 558810.5932 54.8518 54.8038 PRESSURE: 141280 120.374 -95.907 7.80644 -207.456 -454.024 -19.8151 78.0683 -101.215 -108.548 GPRESSURE: 141280 104.7 -57.833 74.3946 -207.25 -353.557 12.7327 52.6801 -161.256 -87.6812 PRESSAVG: 141280 79.4695 -61.8372 -120.043 -167.942 -97.9609 -4.24113 -51.294 -13.2449 -138.626 GPRESSAVG: 141280 85.6433 -45.42 -114.618 -156.523 -101.109 3.7808 -53.5526 -12.2806 -142.267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141280 CPU: 370.004, 0.00254845/step Wall: 370.004, 0.00254845/step, 0.000226529 hours remaining, 206.949219 MB of memory in use. ENERGY: 141280 596.8690 1796.1323 1895.7162 95.8582 -215293.9417 18431.3959 111.7416 0.0000 33512.3017 -158853.9268 290.1186 -192366.2285 -158770.0989 289.4132 -147.3993 -112.1795 560145.5278 -52.3724 -52.5775 PRESSURE: 141320 114.671 29.7365 26.6038 -32.7186 -132.871 -80.4426 53.9012 -200.05 -56.6728 GPRESSURE: 141320 147.181 35.9608 -11.9291 -73.8149 -107.025 -37.6034 36.1526 -185.8 -13.9501 PRESSAVG: 141320 85.834 -18.0285 22.1383 -110.085 -128.639 -109.257 85.2491 -217.731 -111.416 GPRESSAVG: 141320 88.8989 -22.0321 22.3268 -114.512 -128.34 -120.451 85.2863 -207.183 -114.274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141320 CPU: 370.107, 0.00257699/step Wall: 370.107, 0.00257699/step, 0.000200433 hours remaining, 206.949219 MB of memory in use. ENERGY: 141320 595.3502 1873.1384 1891.9463 97.8726 -215804.6234 18835.0960 119.2879 0.0000 33506.3364 -158885.5957 290.0669 -192391.9321 -158802.2842 289.3607 -24.9574 8.7353 559112.9713 -51.4070 -51.2381 PRESSURE: 141360 -143.123 -54.8826 176.75 -114.934 16.5674 22.816 160.043 -91.4082 -171.358 GPRESSURE: 141360 -104.322 -19.1194 176.303 -13.5691 42.8335 5.27431 85.1646 -67.0893 -128.01 PRESSAVG: 141360 136.025 -3.02793 -66.6422 -63.8675 -217.712 64.8438 -57.47 -55.0536 88.8254 GPRESSAVG: 141360 128.844 -8.78061 -72.774 -73.3388 -211.792 67.1006 -66.9928 -54.7797 91.8571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141360 CPU: 370.209, 0.00254566/step Wall: 370.209, 0.00254566/step, 0.000169711 hours remaining, 206.949219 MB of memory in use. ENERGY: 141360 594.7152 1820.0032 1883.1013 95.5015 -215541.5694 18802.7402 110.9445 0.0000 33336.7132 -158897.8502 288.5985 -192234.5633 -158804.5092 289.9114 -99.3045 -63.1663 559646.9418 2.3797 2.9698 PRESSURE: 141400 -80.7737 125.309 -63.4897 98.2677 -131.3 -31.5087 -96.3963 -76.4273 -373.899 GPRESSURE: 141400 -71.7974 97.4563 -71.1273 73.2526 -112.082 3.67607 -96.2699 -83.3025 -306.607 PRESSAVG: 141400 -23.8173 16.8188 71.6937 -17.1795 -19.6691 31.9697 39.7649 -48.1704 -82.9557 GPRESSAVG: 141400 -16.9076 8.07303 72.6802 -5.13274 -27.4454 27.8036 46.3125 -50.9144 -82.7449 TIMING: 141400 CPU: 370.312, 0.00257261/step Wall: 370.312, 0.00257261/step, 0.000142923 hours remaining, 206.949219 MB of memory in use. ENERGY: 141400 586.5634 1774.8680 1879.9555 97.1771 -215006.1046 18304.8392 108.6891 0.0000 33436.4768 -158817.5354 289.4621 -192254.0122 -158726.0584 289.5257 -195.3243 -163.4952 560040.7968 -42.1474 -42.3660 PRESSURE: 141440 -229.083 -13.4998 -27.1011 -68.8244 -36.2088 -7.06145 -53.6862 -40.3581 -27.6574 GPRESSURE: 141440 -170.352 -7.56315 -103.972 -151.46 -39.0849 8.76513 18.6482 -33.8172 16.9664 PRESSAVG: 141440 -35.7534 105.365 -83.5382 65.1561 23.6973 -21.4751 -115.422 -55.4849 -39.4845 GPRESSAVG: 141440 -35.4436 117.221 -98.9775 65.7249 20.953 -15.7377 -104.747 -56.0447 -36.5849 TIMING: 141440 CPU: 370.414, 0.00255051/step Wall: 370.414, 0.00255051/step, 0.000113356 hours remaining, 206.949219 MB of memory in use. ENERGY: 141440 610.4416 1798.3493 1861.6623 96.1621 -215398.7720 18549.6079 119.7518 0.0000 33624.2611 -158738.5359 291.0878 -192362.7969 -158657.1785 289.7974 -97.6498 -64.1568 559396.5283 -17.1802 -17.0252 PRESSURE: 141480 -29.8886 61.7759 54.8345 29.3151 101.705 -102.665 25.2938 -124.357 -98.0543 GPRESSURE: 141480 21.0066 -3.86189 56.4082 32.7824 103.01 -197.361 -7.23194 -59.1075 -49.9626 PRESSAVG: 141480 97.7121 96.0655 40.0048 38.1984 37.9155 -69.2415 7.98751 -94.9757 -10.0756 GPRESSAVG: 141480 91.6466 91.7659 47.4874 34.5137 40.3398 -74.6492 3.74688 -86.5428 -6.40249 TIMING: 141480 CPU: 370.516, 0.00255299/step Wall: 370.516, 0.00255299/step, 8.50996e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 141480 605.6069 1795.8392 1873.4045 102.1786 -215374.2060 18684.7965 127.1595 0.0000 33500.7449 -158684.4758 290.0185 -192185.2208 -158595.1225 289.9848 -8.7459 24.6847 558941.9247 41.8506 41.8613 PRESSURE: 141520 -54.6791 -138.069 -68.379 -150.253 -134.412 139.5 -84.5232 126.282 -44.9051 GPRESSURE: 141520 -71.1353 -95.6202 -84.8349 -155.24 -83.7635 81.1234 -35.771 101.008 28.2688 PRESSAVG: 141520 5.03522 -30.5418 -39.1572 -42.2661 -46.5232 63.7837 -61.5205 38.3588 2.11326 GPRESSAVG: 141520 6.13348 -35.8912 -38.2342 -38.8347 -41.3997 69.6376 -63.4684 30.8094 -4.01825 TIMING: 141520 CPU: 370.618, 0.00255278/step Wall: 370.618, 0.00255278/step, 5.67285e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 141520 600.3498 1772.5541 1888.6827 107.8592 -215407.1090 18562.1079 115.6185 0.0000 33736.5189 -158623.4180 292.0596 -192359.9368 -158530.7364 289.7871 -77.9987 -42.2100 559208.1771 -13.1249 -13.0948 PRESSURE: 141560 319.834 -2.06478 104.181 -38.8046 57.7673 -82.4454 69.8903 -107.736 -144.841 GPRESSURE: 141560 329.85 130.341 82.2561 -117.287 94.3725 -186.562 103.498 -14.8512 -79.4854 PRESSAVG: 141560 242.262 46.2558 -1.0139 22.0587 -68.3622 8.12894 -27.5231 -3.11763 -4.52169 GPRESSAVG: 141560 241.771 63.0587 -3.84065 21.1396 -71.6766 7.66993 -29.8021 -4.17601 -1.09803 TIMING: 141560 CPU: 370.721, 0.00256488/step Wall: 370.721, 0.00256488/step, 2.84986e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 141560 623.7769 1809.2752 1888.2660 103.6564 -215249.5075 18683.7564 128.5781 0.0000 33485.9102 -158526.2885 289.8901 -192012.1986 -158434.8459 290.8852 77.5870 114.9124 558915.9269 56.4594 56.3320 PRESSURE: 141600 116.09 -22.2321 13.5908 -40.7521 -6.25807 35.7094 1.11622 47.1869 -144.627 GPRESSURE: 141600 142.966 -15.5566 -59.7098 46.4514 23.9597 19.6127 -11.1573 99.1093 -88.167 PRESSAVG: 141600 150.956 -46.0348 49.0421 -87.5417 -40.4714 -5.59081 18.378 -12.129 -108.713 GPRESSAVG: 141600 155.358 -51.939 52.0091 -90.7214 -41.3526 -18.5808 20.1229 -9.20535 -110.697 TIMING: 141600 CPU: 370.823, 0.0025675/step Wall: 370.823, 0.0025675/step, 0 hours remaining, 206.949219 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: 141600 597.9744 1823.8940 1859.6083 104.5216 -215034.2712 18456.9458 121.3783 0.0000 33526.7702 -158543.1787 290.2438 -192069.9489 -158453.0052 290.6543 -11.5983 26.2529 558703.5882 0.5907 1.1030 TCL: Setting parameter langevintemp to 295 TCL: Setting parameter langevinpistontemp to 295 TCL: Running for 600 steps PRESSURE: 141600 114.909 -21.2405 13.576 -39.7602 -3.60953 38.3925 1.10139 49.8703 -140.51 GPRESSURE: 141600 143.543 -15.7233 -60.0121 46.285 23.4473 19.4778 -11.4596 98.9747 -88.1239 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 597.9744 1823.8940 1859.6083 104.5216 -215034.2706 18456.9458 121.3783 0.0000 33525.7730 -158544.1753 290.2352 -192069.9482 -158456.6231 290.2352 -9.7369 26.2887 558703.5882 -9.7369 26.2887 PRESSURE: 141640 76.9585 155.215 -78.3965 145.114 -194.71 -12.1281 -3.27335 20.6288 137.889 GPRESSURE: 141640 93.3631 146.757 -147.281 180.531 -153.126 -113.831 16.0357 15.0875 163.004 PRESSAVG: 141640 89.4977 23.0692 -65.9284 32.5164 -102.421 -3.61609 -30.2673 17.3966 -135.812 GPRESSAVG: 141640 88.6536 20.2183 -64.8101 30.4106 -102.605 -3.16687 -28.7393 18.0878 -135.119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141640 CPU: 370.932, 0.00256783/step Wall: 370.932, 0.00256783/step, 0.000399441 hours remaining, 206.949219 MB of memory in use. ENERGY: 141640 621.4417 1763.5666 1904.7942 101.8599 -215471.1270 18698.1138 105.9947 0.0000 33770.5465 -158504.8097 292.3542 -192275.3562 -158414.2675 291.4637 6.7126 34.4136 558684.1955 -49.5783 -49.6903 PRESSURE: 141680 213.458 168.502 -5.11272 100.441 -276.024 15.7963 31.7133 41.5069 -160.416 GPRESSURE: 141680 186.761 180.472 -86.8491 -3.16739 -171.979 17.3875 31.3533 64.5449 -123.683 PRESSAVG: 141680 146.183 102.274 -77.934 52.5822 -67.5736 -8.71373 -15.641 20.7095 -99.5137 GPRESSAVG: 141680 144.467 105.44 -76.8424 53.3947 -63.4504 0.626362 -12.8428 19.1172 -102.66 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141680 CPU: 371.035, 0.00258127/step Wall: 371.035, 0.00258128/step, 0.000372851 hours remaining, 206.949219 MB of memory in use. ENERGY: 141680 637.1381 1789.5675 1896.2594 95.5701 -215267.2982 18546.6842 110.9222 0.0000 33708.2332 -158482.9236 291.8148 -192191.1568 -158389.1114 291.4966 -74.3274 -36.3004 559017.3601 -6.9682 -7.2147 PRESSURE: 141720 -39.9916 3.66997 -39.5565 -28.843 -294.495 -85.7842 -96.4841 -118.168 -62.0239 GPRESSURE: 141720 -38.2791 36.2947 -48.081 -50.7285 -208.157 25.2043 -67.0791 -163.62 -55.5176 PRESSAVG: 141720 102.613 60.1014 -18.0655 19.11 -41.5329 -23.1076 -32.8633 -25.6908 -41.0275 GPRESSAVG: 141720 104.176 56.4325 -27.8028 18.809 -43.2106 -24.6587 -28.5269 -24.8225 -42.6479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141720 CPU: 371.138, 0.00256811/step Wall: 371.138, 0.00256811/step, 0.000342414 hours remaining, 206.949219 MB of memory in use. ENERGY: 141720 602.5906 1780.4324 1888.0232 92.0164 -215046.2338 18507.3665 111.6041 0.0000 33561.9596 -158502.2410 290.5485 -192064.2007 -158414.1796 292.0233 -132.1701 -100.6512 559664.3590 6.6841 6.1057 PRESSURE: 141760 -97.5017 -49.0982 19.011 -74.5311 -111.65 155.465 -26.9973 77.9954 -204.6 GPRESSURE: 141760 -101.11 -108.017 30.6192 1.38516 -12.0463 198.07 -102.597 -38.0163 -204.357 PRESSAVG: 141760 1.30495 4.24566 -41.1777 -10.9718 16.0687 -15.6942 -95.5871 -77.6248 -35.7878 GPRESSAVG: 141760 -0.776315 0.309012 -36.4862 -15.0758 14.8031 -13.0638 -108.085 -77.7409 -34.0041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141760 CPU: 371.24, 0.00256306/step Wall: 371.24, 0.00256306/step, 0.000313263 hours remaining, 206.949219 MB of memory in use. ENERGY: 141760 612.9309 1787.4525 1881.1699 111.4797 -214990.1909 18405.5722 123.9168 0.0000 33480.7481 -158586.9208 289.8454 -192067.6689 -158497.4512 291.7752 -137.9172 -105.8377 558908.2608 -6.1380 -6.6591 PRESSURE: 141800 92.6639 -84.6058 -21.8085 -173.041 -23.0147 49.7753 12.7298 5.49182 -121.428 GPRESSURE: 141800 90.8174 -66.4025 -78.3766 -141.161 56.7478 16.7936 -12.8834 -15.7296 -88.1816 PRESSAVG: 141800 -43.15 -43.07 -65.8132 -109.185 90.016 36.4052 -63.2217 -18.412 -108.284 GPRESSAVG: 141800 -46.0564 -42.9785 -55.9933 -109.846 94.4849 35.0556 -66.8917 -16.9848 -108.237 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141800 CPU: 371.343, 0.00256929/step Wall: 371.343, 0.00256929/step, 0.000285477 hours remaining, 206.949219 MB of memory in use. ENERGY: 141800 626.2814 1768.6713 1896.8782 97.2408 -215458.8299 18814.2430 121.3467 0.0000 33616.0333 -158518.1352 291.0166 -192134.1685 -158425.9038 290.0328 -17.2597 19.7946 557892.9823 -20.4727 -19.9362 PRESSURE: 141840 193.093 -3.70201 -115.254 -144.964 12.4955 -147.576 -33.5257 -182.24 -47.9279 GPRESSURE: 141840 308.304 23.5589 -49.8024 -186.411 -74.6172 -94.4202 -35.1111 -197.296 23.6175 PRESSAVG: 141840 76.0448 -23.9115 -55.92 -130.609 107.516 35.5152 -16.9426 -1.35364 -45.0634 GPRESSAVG: 141840 75.7753 -28.3765 -62.7804 -121.629 103.545 32.649 -8.8734 -7.66485 -40.3409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141840 CPU: 371.446, 0.00255901/step Wall: 371.446, 0.00255901/step, 0.000255901 hours remaining, 206.949219 MB of memory in use. ENERGY: 141840 601.0791 1808.8701 1866.4095 105.8590 -215220.9802 18700.3069 123.3550 0.0000 33494.1348 -158520.9659 289.9613 -192015.1007 -158426.5267 291.4695 52.5537 85.7682 557540.6894 46.1659 46.3265 PRESSURE: 141880 11.569 2.92272 24.3816 -172.549 98.057 -53.1558 117.925 -109.663 138.27 GPRESSURE: 141880 56.0315 18.2837 -52.0642 -278.705 112.784 -89.9521 156.489 -118.498 187.545 PRESSAVG: 141880 20.9989 -12.9049 -73.3457 -177.059 103.558 -56.7165 15.0729 -102.065 6.66832 GPRESSAVG: 141880 22.0082 2.86415 -73.8525 -192.946 102.375 -49.3243 26.9457 -105.142 5.84829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141880 CPU: 371.548, 0.0025636/step Wall: 371.548, 0.0025636/step, 0.000227876 hours remaining, 206.949219 MB of memory in use. ENERGY: 141880 582.8437 1754.5096 1883.7205 100.4049 -215286.6919 18651.5285 121.5917 0.0000 33665.0262 -158527.0669 291.4407 -192192.0931 -158433.8044 291.0497 82.6319 118.7867 557137.9858 43.7418 43.4105 PRESSURE: 141920 180.385 137.876 0.705247 -9.66707 103.932 108.244 163.549 31.0937 5.51843 GPRESSURE: 141920 218.85 145.508 -5.86433 -31.1765 132.895 133.134 87.2726 40.7309 36.1519 PRESSAVG: 141920 57.1759 1.60422 -56.7656 -169.334 30.6755 17.9231 70.4423 -52.6682 -78.8829 GPRESSAVG: 141920 58.2173 -6.74831 -52.4333 -151.686 29.8044 22.6333 51.3596 -63.1391 -80.3469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141920 CPU: 371.65, 0.00255476/step Wall: 371.65, 0.00255476/step, 0.000198704 hours remaining, 206.949219 MB of memory in use. ENERGY: 141920 616.5726 1777.7721 1867.4531 89.3383 -215123.8314 18610.5542 125.8539 0.0000 33546.7945 -158489.4925 290.4172 -192036.2870 -158394.2818 291.1083 96.6119 129.2987 556845.6964 2.9895 2.5583 PRESSURE: 141960 108.601 -46.5036 20.6652 -72.8173 188.018 -178.78 182.317 -240.928 -140.689 GPRESSURE: 141960 191.98 -11.4465 21.7237 -77.9134 182.231 -175.659 207.777 -278.449 -109.141 PRESSAVG: 141960 50.2962 -4.689 4.97979 -97.031 111.557 -35.2305 178.673 -112.722 -87.0713 GPRESSAVG: 141960 52.7115 -6.60573 -2.34306 -109.959 111.438 -43.4664 189.276 -99.5589 -88.5209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141960 CPU: 371.753, 0.00256556/step Wall: 371.753, 0.00256556/step, 0.000171037 hours remaining, 206.949219 MB of memory in use. ENERGY: 141960 574.0920 1744.7105 1872.4902 100.3124 -214982.0754 18497.3944 120.0335 0.0000 33613.7963 -158459.2462 290.9972 -192073.0425 -158368.3616 290.8699 51.9765 88.3567 557704.9611 24.9273 25.2094 PRESSURE: 142000 -113.226 -32.431 150.269 48.3338 -234.067 129.709 234.035 118.617 -1.89386 GPRESSURE: 142000 -87.595 31.5364 51.5725 -17.6806 -198.152 87.7874 208.099 119.383 27.1358 PRESSAVG: 142000 51.6159 -12.0243 62.1122 23.4894 -66.0528 0.829511 184.7 -31.8392 -90.7538 GPRESSAVG: 142000 48.2011 -4.45848 55.4169 29.0472 -64.0403 0.111723 185.507 -25.8333 -89.5312 TIMING: 142000 CPU: 371.857, 0.00259276/step Wall: 371.857, 0.00259276/step, 0.000144042 hours remaining, 206.949219 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: 142000 615.2161 1742.4728 1890.2617 102.2523 -215190.0775 18455.6906 126.7357 0.0000 33768.2897 -158489.1585 292.3347 -192257.4483 -158396.5274 291.0039 -116.3955 -86.2037 558190.6314 -35.0636 -35.1235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142040 98.313 133.776 39.7678 234.969 -308.115 -65.5694 90.4324 -83.2203 -90.1527 GPRESSURE: 142040 140.602 16.3014 104.96 280.734 -321.713 -31.8451 139.095 -110.314 -28.1927 PRESSAVG: 142040 26.1409 70.9089 86.9566 185.111 -135.45 63.3293 153.604 60.8894 127.169 GPRESSAVG: 142040 32.0488 66.1319 104.099 188.779 -137.597 63.0694 144.389 60.8513 124.516 TIMING: 142040 CPU: 372.016, 0.00399522/step Wall: 372.016, 0.00399522/step, 0.000177565 hours remaining, 206.949219 MB of memory in use. ENERGY: 142040 621.7718 1807.7522 1880.9947 109.1559 -214976.8373 18449.5391 120.9477 0.0000 33598.5934 -158388.0825 290.8656 -191986.6759 -158303.3939 291.7828 -99.9847 -69.7681 558046.6232 5.9534 6.3224 PRESSURE: 142080 67.623 230.906 64.383 291.711 -66.5856 130.104 46.4485 49.5684 -109.672 GPRESSURE: 142080 39.5932 202.923 14.8869 314.184 -28.685 118.073 90.8687 52.5358 -17.643 PRESSAVG: 142080 11.7426 108.244 172.144 194.508 -80.9367 -38.5594 193.595 -98.2316 -46.4145 GPRESSAVG: 142080 8.80269 108.596 164.738 197.919 -78.9983 -31.0548 199.128 -106.121 -45.2501 TIMING: 142080 CPU: 372.119, 0.00257309/step Wall: 372.119, 0.00257309/step, 8.57696e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 142080 607.3522 1815.5844 1896.5288 104.2834 -215303.4435 18574.1092 118.4630 0.0000 33741.9544 -158445.1682 292.1067 -192187.1225 -158347.5675 291.6806 -36.2114 -2.2450 557151.0642 -38.5362 -38.4819 PRESSURE: 142120 -32.3834 319.03 200.757 306.588 -50.0829 152.098 134.471 79.0368 -126.618 GPRESSURE: 142120 -25.27 227.981 160.401 384.779 44.0968 143.421 118.988 82.5697 -132.48 PRESSAVG: 142120 125.355 212.12 158.589 237.379 93.411 51.137 135.545 -27.8154 -87.9975 GPRESSAVG: 142120 122.554 205.443 149.717 245.475 96.846 42.1195 130.312 -8.45254 -89.4968 TIMING: 142120 CPU: 372.222, 0.00257448/step Wall: 372.222, 0.00257448/step, 5.72107e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 142120 607.7753 1798.7878 1886.8591 100.6366 -214958.5829 18436.4365 119.0726 0.0000 33613.7033 -158395.3116 290.9964 -192009.0150 -158300.9174 291.6989 -69.6947 -37.8843 557542.1649 43.5894 43.3010 PRESSURE: 142160 -202.65 105.63 94.6192 89.8979 -190.228 -73.3802 58.3435 -119.14 -130.438 GPRESSURE: 142160 -176.782 105.242 101.854 193.321 -167.834 -132.596 -3.45499 -11.2697 -81.5939 PRESSAVG: 142160 -83.1092 132.727 105.662 109.744 62.2703 73.0404 45.2283 13.4143 -45.1557 GPRESSAVG: 142160 -82.4433 134.34 114.638 99.8279 60.0734 64.1531 46.6171 6.2915 -44.1319 TIMING: 142160 CPU: 372.325, 0.00256756/step Wall: 372.325, 0.00256756/step, 2.85285e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 142160 626.5607 1810.3630 1892.0670 95.4407 -215006.9944 18248.4213 119.7335 0.0000 33773.5529 -158440.8553 292.3802 -192214.4083 -158344.8344 291.7785 -174.4390 -142.0700 557144.9956 -21.9982 -22.1673 PRESSURE: 142200 12.5745 4.62199 21.1731 11.0313 100.175 -47.1336 25.8449 -97.6862 -88.9586 GPRESSURE: 142200 71.2932 19.9786 75.3925 -33.5791 92.5148 -8.15766 33.2077 18.0408 -41.0337 PRESSAVG: 142200 -32.996 118.518 54.4553 121.302 -20.0589 -20.5749 50.9735 -73.6626 24.8339 GPRESSAVG: 142200 -33.8087 118.928 49.6062 126.267 -20.5028 -18.7374 53.1945 -72.3538 26.8654 TIMING: 142200 CPU: 372.428, 0.00257254/step Wall: 372.428, 0.00257254/step, 0 hours remaining, 206.949219 MB of memory in use. ENERGY: 142200 591.0006 1835.4284 1907.0423 91.5712 -215233.5278 18510.7121 120.2873 0.0000 33691.1249 -158486.3609 291.6667 -192177.4858 -158391.8056 291.8618 7.9305 40.9248 557184.7804 -9.4070 -9.1487 TCL: Setting parameter langevintemp to 296 TCL: Setting parameter langevinpistontemp to 296 TCL: Running for 600 steps PRESSURE: 142200 13.1948 4.93571 20.083 11.345 98.9571 -47.5679 24.7549 -98.1203 -89.7023 GPRESSURE: 142200 72.16 19.8249 75.9439 -33.7329 92.6822 -8.62934 33.7592 17.5694 -41.4543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 142200 591.0006 1835.4284 1907.0423 91.5712 -215233.5282 18510.7123 120.2873 0.0000 33690.1126 -158487.3734 291.6579 -192177.4861 -158397.3555 291.6579 7.4832 41.1293 557184.7804 7.4832 41.1293 PRESSURE: 142240 550.872 -44.7589 -126.506 22.7937 247.606 -279.223 -55.5454 -268.05 161.86 GPRESSURE: 142240 568.593 -30.8765 -159.148 21.5499 225.688 -248.283 -79.3839 -235.16 253.35 PRESSAVG: 142240 79.9413 -9.48846 -92.4164 25.8023 -45.2325 -94.7545 -52.81 -107.124 -50.9157 GPRESSAVG: 142240 79.7831 0.867469 -94.0264 17.7473 -43.71 -86.942 -43.0153 -111.737 -53.2323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142240 CPU: 372.537, 0.00257238/step Wall: 372.537, 0.00257238/step, 0.000400148 hours remaining, 206.949219 MB of memory in use. ENERGY: 142240 606.3575 1767.7233 1905.3142 114.1437 -215631.2125 18906.9554 122.8114 0.0000 33749.8120 -158458.0950 292.1747 -192207.9070 -158361.6321 291.1093 320.1125 349.2101 556110.1136 -5.4023 -5.7197 PRESSURE: 142280 418.2 -66.9649 -233.655 81.9869 407.015 13.8834 -181.617 -5.24895 403.005 GPRESSURE: 142280 479.827 -119.126 -187.854 83.0027 401.876 -2.42245 -207.228 -30.158 444.226 PRESSAVG: 142280 85.9595 -62.248 -139.753 49.2155 66.3166 -98.7729 -81.5797 -91.8505 -45.4167 GPRESSAVG: 142280 90.3233 -62.5911 -131.592 48.0591 61.3221 -96.7481 -94.666 -95.4044 -44.0679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142280 CPU: 372.639, 0.00255783/step Wall: 372.639, 0.00255783/step, 0.000369465 hours remaining, 206.949219 MB of memory in use. ENERGY: 142280 595.3895 1818.5888 1903.2598 87.4954 -215826.4212 18956.9716 128.6165 0.0000 33803.8983 -158532.2013 292.6429 -192336.0996 -158446.3256 292.2262 409.4064 441.9763 556681.3483 35.6198 35.8592 PRESSURE: 142320 -79.4727 70.267 -49.7763 213.32 124.96 105.161 14.0932 61.6861 170.733 GPRESSURE: 142320 4.59417 53.7376 -72.3572 161.559 125.102 87.4083 -9.20241 52.8006 182.466 PRESSAVG: 142320 96.1735 -58.0272 -17.9289 88.1225 -100.336 67.5364 52.6805 29.083 124.854 GPRESSAVG: 142320 93.5716 -71.1671 -24.8225 100.269 -96.3416 55.3046 63.1173 38.82 123.478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142320 CPU: 372.742, 0.00257117/step Wall: 372.742, 0.00257117/step, 0.000342822 hours remaining, 206.949219 MB of memory in use. ENERGY: 142320 587.9377 1801.9017 1879.5546 98.6341 -215219.8281 18691.0939 118.8083 0.0000 33546.3740 -158495.5238 290.4135 -192041.8979 -158398.4766 290.8099 72.0737 104.0541 557366.2134 40.2306 40.2360 PRESSURE: 142360 20.1756 95.6346 39.4174 213.32 -22.9121 -21.457 -19.9565 -70.2186 2.37185 GPRESSURE: 142360 34.8129 -7.93636 44.0168 285.61 54.7035 -29.5046 -64.3795 -73.5268 2.40878 PRESSAVG: 142360 -108.819 -6.78958 -113.038 124.737 -11.8708 48.5386 -105.154 6.34286 -19.2341 GPRESSAVG: 142360 -110.599 5.02015 -111.308 117.277 -10.9216 54.3075 -97.9612 -0.0700283 -18.8335 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142360 CPU: 372.845, 0.00257006/step Wall: 372.845, 0.00257006/step, 0.000314119 hours remaining, 206.949219 MB of memory in use. ENERGY: 142360 596.2715 1890.6200 1882.3452 106.3093 -215202.9475 18636.2814 107.8697 0.0000 33546.9948 -158436.2558 290.4189 -191983.2506 -158346.3440 290.2243 -0.1216 30.6417 558260.8262 -46.6412 -46.7847 PRESSURE: 142400 -98.9399 86.7451 -54.1483 58.2825 -326.568 -162.009 -205.92 -138.77 48.7966 GPRESSURE: 142400 -50.839 118.462 -76.5951 47.8972 -309.102 -144.569 -204.569 -136.283 93.2131 PRESSAVG: 142400 -30.4129 115.542 83.8042 154.82 -66.4774 -34.9184 -20.7069 -55.547 -0.158733 GPRESSAVG: 142400 -28.1815 110.662 90.3946 150.831 -64.3947 -30.7567 -34.7039 -58.4214 -4.7288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142400 CPU: 372.947, 0.00256805/step Wall: 372.947, 0.00256805/step, 0.000285339 hours remaining, 206.949219 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: 142400 641.0668 1818.4187 1879.1451 106.5921 -215185.2960 18559.3515 106.1935 0.0000 33605.9059 -158468.6225 290.9289 -192074.5283 -158381.1531 291.0266 -125.5704 -88.9094 558118.3512 -32.3497 -32.4350 PRESSURE: 142440 25.8939 168.498 94.5339 97.9271 -122.165 30.8221 -139.63 80.9571 -74.7216 GPRESSURE: 142440 34.0228 228.031 74.8749 45.2234 -98.3386 21.0357 -100.825 113.681 11.5517 PRESSAVG: 142440 51.3426 142.57 66.6363 84.7499 -103.57 -160.461 -142.634 -113.41 76.2616 GPRESSAVG: 142440 52.5764 147.462 61.8929 89.1299 -102.688 -161.284 -141.124 -114.361 75.0998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142440 CPU: 373.05, 0.00255486/step Wall: 373.05, 0.00255486/step, 0.000255486 hours remaining, 206.949219 MB of memory in use. ENERGY: 142440 619.4804 1772.8107 1888.6268 110.6844 -215104.0479 18583.3576 111.3837 0.0000 33560.8021 -158456.9022 290.5384 -192017.7043 -158365.6952 291.7393 -56.9975 -17.5880 559042.2080 8.0114 8.3294 PRESSURE: 142480 -83.6384 21.27 286.023 58.9262 -117.624 -43.1932 201.215 -39.1616 -209.908 GPRESSURE: 142480 -43.5952 7.9739 197.016 20.7452 -127.679 -89.1529 144.312 -17.0889 -135.889 PRESSAVG: 142480 38.5742 105.077 107.032 89.7281 55.821 -16.4421 -63.6479 13.8204 26.5696 GPRESSAVG: 142480 34.272 101.718 103.604 89.2021 54.9067 -22.3852 -63.3833 11.8299 31.9859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142480 CPU: 373.152, 0.00255456/step Wall: 373.152, 0.00255456/step, 0.000227072 hours remaining, 206.949219 MB of memory in use. ENERGY: 142480 633.8963 1813.2553 1874.5712 106.1049 -214964.9490 18442.5442 115.1534 0.0000 33576.2690 -158403.1546 290.6723 -191979.4236 -158307.4639 291.3432 -137.0567 -102.3875 559386.0492 40.3216 40.3882 PRESSURE: 142520 -339.944 105.401 93.2778 143.31 25.493 57.285 93.4183 53.8934 31.1772 GPRESSURE: 142520 -331.781 110.702 110.995 49.0189 47.3627 37.278 -2.31017 69.4712 102.552 PRESSAVG: 142520 -100.085 -9.93684 81.8371 38.5074 -42.7326 -49.6595 55.6154 -64.2727 3.24586 GPRESSAVG: 142520 -98.7856 -14.647 86.0195 40.4932 -38.4084 -46.8987 58.6376 -59.9959 -1.7263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142520 CPU: 373.254, 0.00255759/step Wall: 373.254, 0.00255759/step, 0.000198924 hours remaining, 206.949219 MB of memory in use. ENERGY: 142520 607.7326 1810.6426 1883.3134 108.5846 -214981.5210 18621.9836 108.0146 0.0000 33522.8282 -158318.4214 290.2097 -191841.2497 -158223.5873 290.3185 -94.4246 -60.6222 559569.5482 -46.5238 -46.3068 PRESSURE: 142560 -230.659 -26.9803 68.1098 -18.6568 249.983 132.952 106.463 164.128 191.296 GPRESSURE: 142560 -182.272 -14.1257 61.0243 -57.6532 272.898 96.3503 178.363 208.252 224.231 PRESSAVG: 142560 -100.661 93.7064 16.3467 103.859 64.6055 49.5303 31.546 69.0068 76.3716 GPRESSAVG: 142560 -98.4575 95.8964 15.821 95.8202 57.2207 52.4024 28.3631 75.3415 81.7104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142560 CPU: 373.356, 0.00255209/step Wall: 373.356, 0.00255209/step, 0.00017014 hours remaining, 206.949219 MB of memory in use. ENERGY: 142560 610.7729 1789.0696 1885.1681 117.5383 -215213.5938 18682.3884 111.3167 0.0000 33656.0257 -158361.3139 291.3628 -192017.3397 -158269.9399 290.3876 70.2069 104.9525 558958.8584 13.4385 13.4912 PRESSURE: 142600 -37.4153 209.634 60.5051 265.756 0.616814 -295.685 46.6896 -281.42 -229.087 GPRESSURE: 142600 -4.68662 183.936 63.2959 307.45 9.16143 -287.227 103.978 -275.776 -170.811 PRESSAVG: 142600 -180.198 -15.9372 8.6022 25.3987 148.442 -143.331 32.2007 -119.593 -66.9779 GPRESSAVG: 142600 -177.748 -17.1179 0.866922 25.3976 146.187 -142.263 50.4447 -121.946 -66.1757 TIMING: 142600 CPU: 373.458, 0.00254954/step Wall: 373.458, 0.00254954/step, 0.000141641 hours remaining, 206.949219 MB of memory in use. ENERGY: 142600 627.3366 1828.3594 1875.2964 113.6579 -214949.6428 18495.9893 117.5202 0.0000 33590.5142 -158300.9686 290.7957 -191891.4828 -158206.9032 290.3100 -88.6283 -55.4454 558590.6099 -32.9115 -32.5788 PRESSURE: 142640 -346.956 92.2814 -28.1421 154.714 -134.923 -65.1194 -101.486 -40.5291 -161.267 GPRESSURE: 142640 -249.994 -25.0268 -41.8069 189.695 -91.668 12.6805 -43.3841 -25.7541 -187.597 PRESSAVG: 142640 -2.77783 34.0647 103.878 94.4368 -44.2122 -64.1208 48.2624 -46.5817 47.1949 GPRESSAVG: 142640 -9.13005 46.1656 114.793 88.6897 -33.4059 -67.8354 30.1176 -38.2518 43.1477 TIMING: 142640 CPU: 373.56, 0.00255533/step Wall: 373.56, 0.00255533/step, 0.00011357 hours remaining, 206.949219 MB of memory in use. ENERGY: 142640 606.5170 1799.7206 1895.4073 96.0863 -214682.6242 18294.1879 114.1771 0.0000 33628.6482 -158247.8798 291.1258 -191876.5280 -158150.6869 291.3446 -214.3823 -176.4195 559638.8979 0.0683 0.2039 PRESSURE: 142680 21.1413 -45.4032 66.6277 3.88063 -260.179 -9.15678 -10.0235 -26.105 137.81 GPRESSURE: 142680 37.1137 -66.3707 29.7571 75.4652 -209.934 44.5452 1.54322 -153.967 173.994 PRESSAVG: 142680 -12.8418 -62.817 24.7982 -7.60051 42.1854 -81.3274 -55.5752 -70.1459 10.2857 GPRESSAVG: 142680 -8.86379 -65.4697 32.1417 2.77389 36.8502 -65.6386 -60.2825 -84.6755 12.7809 TIMING: 142680 CPU: 373.663, 0.00257055/step Wall: 373.663, 0.00257055/step, 8.56851e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 142680 620.9378 1846.8151 1899.5345 108.5145 -214917.3774 18454.8665 113.8221 0.0000 33611.4684 -158261.4184 290.9771 -191872.8868 -158171.1923 291.8731 -33.7428 0.3913 559300.1019 13.2097 13.5891 PRESSURE: 142720 -32.4106 110.845 51.2193 120.903 -198.866 73.8615 -48.3851 -5.27648 -213.229 GPRESSURE: 142720 -9.16739 62.6817 46.4176 183.896 -183.154 75.7337 6.50195 6.05452 -142.64 PRESSAVG: 142720 32.2992 67.5697 -3.8911 103.879 -57.9646 -37.7016 -86.3465 -103.553 15.9715 GPRESSAVG: 142720 38.3442 56.4884 -14.606 105.782 -60.1995 -44.8644 -74.1797 -108.395 10.6211 TIMING: 142720 CPU: 373.765, 0.00255185/step Wall: 373.765, 0.00255185/step, 5.67078e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 142720 662.4638 1816.6588 1891.5858 104.1419 -214978.4226 18489.8681 104.8929 0.0000 33612.3500 -158296.4612 290.9847 -191908.8112 -158203.7683 290.9780 -148.1684 -111.6537 560359.2525 -3.2313 -3.7447 PRESSURE: 142760 -81.0553 -79.2326 -46.1136 -49.9119 -208.459 -139.063 -148.798 -156.093 -22.7377 GPRESSURE: 142760 25.9654 -145.74 -104.501 -17.1781 -215.585 -180.622 -66.0003 -155.908 -25.5488 PRESSAVG: 142760 14.354 -39.7586 115.389 -26.0544 -16.7109 -34.8312 24.962 -82.1144 -8.87699 GPRESSAVG: 142760 10.8126 -29.8557 113.204 -31.3179 -20.2111 -29.2347 17.2346 -75.8062 -2.18276 TIMING: 142760 CPU: 373.867, 0.00255423/step Wall: 373.867, 0.00255423/step, 2.83803e-05 hours remaining, 206.949219 MB of memory in use. ENERGY: 142760 621.0825 1799.6747 1913.8632 108.0209 -214797.3431 18402.8566 108.7065 0.0000 33609.1839 -158233.9548 290.9573 -191843.1387 -158143.7420 291.5700 -104.0841 -71.7227 559723.7206 -3.7446 -3.8604 PRESSURE: 142800 -146.852 -132.186 -60.0518 -28.5572 61.416 -64.8179 -159.641 -18.8966 207.303 GPRESSURE: 142800 -116.904 -162.649 -12.8636 -52.1827 114.972 -85.8276 -144.773 -122.222 241.633 PRESSAVG: 142800 -71.9347 -92.6158 -116.246 -22.7013 2.28183 -121.885 -236.1 -105.805 115.716 GPRESSAVG: 142800 -71.7018 -92.8838 -114.135 -23.6735 3.75277 -128.537 -231.773 -106.123 114.252 TIMING: 142800 CPU: 373.969, 0.00254741/step Wall: 373.969, 0.00254741/step, 0 hours remaining, 206.949219 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: 142800 627.1110 1799.6489 1889.1382 112.4228 -215461.3110 19029.9349 125.5816 0.0000 33648.7950 -158228.6788 291.3002 -191877.4738 -158136.5385 291.5201 40.6222 79.9004 558319.8851 15.3544 15.4344 TCL: Setting parameter langevintemp to 297 TCL: Setting parameter langevinpistontemp to 297 TCL: Running for 600 steps PRESSURE: 142800 -142.424 -131.51 -57.3358 -27.8804 70.367 -62.8421 -156.925 -16.9208 208.51 GPRESSURE: 142800 -117.865 -162.546 -12.8622 -52.0797 115.128 -85.0362 -144.772 -121.431 242.193 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 627.1110 1799.6489 1889.1382 112.4228 -215461.3111 19029.9349 125.5816 0.0000 33647.7569 -158229.7169 291.2912 -191877.4738 -158136.8944 291.2912 45.4840 79.8185 558319.8851 45.4840 79.8185 PRESSURE: 142840 -504.705 -141.42 -106.697 -2.77169 166.668 16.9733 -114.625 99.5821 3.07619 GPRESSURE: 142840 -390.752 -160.219 -141.238 3.25346 147.416 52.5177 -134.176 200.608 4.35806 PRESSAVG: 142840 -162.085 -109.639 -12.3757 15.0002 42.8191 14.8807 -66.4283 82.5122 199.574 GPRESSAVG: 142840 -166.372 -104.68 -14.3455 11.64 43.7457 5.28032 -70.3177 93.6842 201.191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142840 CPU: 374.077, 0.00255153/step Wall: 374.077, 0.00255153/step, 0.000396904 hours remaining, 206.949219 MB of memory in use. ENERGY: 142840 615.6533 1815.0886 1887.7167 115.0888 -215029.2668 18543.5053 119.0611 0.0000 33864.7242 -158068.4288 293.1695 -191933.1530 -157972.1956 292.1956 -111.6534 -79.6592 558630.0072 26.7695 26.1881 PRESSURE: 142880 -31.6381 2.82255 98.8937 78.7952 79.5943 129.472 165.094 209.178 93.2543 GPRESSURE: 142880 -42.4789 75.0973 122.068 -13.8737 114.466 127.449 104.159 185.452 171.455 PRESSAVG: 142880 -166.282 -19.5038 7.78095 94.4432 105.491 88.6867 28.0513 175.911 81.1391 GPRESSAVG: 142880 -163.452 -28.9635 8.80894 98.7307 109.073 100.942 21.92 165.489 74.7376 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142880 CPU: 374.179, 0.00255452/step Wall: 374.179, 0.00255452/step, 0.000368986 hours remaining, 206.949219 MB of memory in use. ENERGY: 142880 598.9978 1874.9074 1868.0696 106.1958 -215104.1245 18778.0389 109.6989 0.0000 33733.0304 -158035.1858 292.0294 -191768.2162 -157947.9789 293.2329 47.0702 81.1475 558114.4675 6.7830 6.7861 PRESSURE: 142920 -144.039 -118.924 91.7795 -79.8917 80.8735 42.274 167.438 49.5188 -5.28444 GPRESSURE: 142920 -121.672 -60.5912 123.438 -110.178 109.442 96.1345 138.28 1.71602 29.726 PRESSAVG: 142920 -22.7272 14.0221 70.5809 70.984 119.355 69.549 168.053 115.418 51.1262 GPRESSAVG: 142920 -25.3357 21.1977 78.032 70.181 118.059 55.6161 166.803 122.925 53.6283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142920 CPU: 374.281, 0.00254852/step Wall: 374.281, 0.00254852/step, 0.000339803 hours remaining, 206.949219 MB of memory in use. ENERGY: 142920 669.5118 1816.0558 1878.3449 102.6578 -215040.9617 18759.5255 104.5652 0.0000 33790.3170 -157919.9835 292.5254 -191710.3006 -157831.3599 292.3856 -22.8166 5.8321 558294.3536 49.2513 48.7838 PRESSURE: 142960 -91.3245 2.54673 152.897 -28.6581 -112.444 -141.398 206.952 -153.104 -153.472 GPRESSURE: 142960 -121.507 -59.5343 143.645 -56.1432 -24.2205 -151.052 166.495 -110.734 -109.641 PRESSAVG: 142960 -131.065 -54.958 39.8476 -45.364 -87.1861 47.1572 102.971 39.4601 100.314 GPRESSAVG: 142960 -124.362 -65.7693 33.1542 -42.0547 -96.4894 52.3982 110.833 40.6643 102.975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142960 CPU: 374.384, 0.00255505/step Wall: 374.384, 0.00255505/step, 0.000312284 hours remaining, 206.949219 MB of memory in use. ENERGY: 142960 661.1595 1793.8341 1884.6962 109.7794 -215207.2742 18696.1270 127.0817 0.0000 34123.7540 -157810.8423 295.4120 -191934.5963 -157723.7467 293.3999 -119.0803 -85.1230 558466.7284 -39.3124 -39.2921 PRESSURE: 143000 66.5081 -27.6442 24.0837 -182.942 20.2968 81.9159 98.4409 68.0379 -64.363 GPRESSURE: 143000 86.6667 73.2044 -60.7438 -279.257 87.5526 143.813 91.4079 16.8621 -45.2089 PRESSAVG: 143000 30.4345 -36.3281 86.7856 -144.46 35.1663 -52.5016 142.571 -72.1244 -74.124 GPRESSAVG: 143000 27.2025 -31.5868 84.8759 -148.193 43.4422 -49.535 147.288 -80.2135 -79.0712 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143000 CPU: 374.487, 0.00259116/step Wall: 374.487, 0.00259116/step, 0.000287907 hours remaining, 206.949219 MB of memory in use. ENERGY: 143000 617.2803 1832.1540 1887.7610 106.7161 -214955.3242 18612.8610 125.1527 0.0000 33964.7912 -157808.6080 294.0358 -191773.3991 -157718.0039 293.8309 7.4806 43.0035 557291.6179 -2.8411 -2.8088 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 68.8624 107.533 149.905 -36.2416 44.5956 -70.2745 177.922 -68.8921 -105.486 GPRESSURE: 143040 103.704 218.773 125.038 -166.402 79.6562 6.04388 185.072 -83.8499 -79.1523 PRESSAVG: 143040 31.0244 -23.2543 -49.7485 -188.574 219.715 -55.724 10.4451 -57.2457 -93.5476 GPRESSAVG: 143040 27.2644 -21.6438 -39.9588 -191.674 216.936 -45.4214 -1.70872 -61.7409 -87.8529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143040 CPU: 374.754, 0.00667605/step Wall: 374.754, 0.00667605/step, 0.000667605 hours remaining, 207.074219 MB of memory in use. ENERGY: 143040 660.6750 1838.0308 1889.7452 98.5242 -214857.4762 18502.2199 114.9687 0.0000 34003.2996 -157750.0128 294.3692 -191753.3124 -157658.8990 293.8433 2.6573 34.7359 558005.2095 52.3973 52.1157 PRESSURE: 143080 240.068 177.38 -101.8 85.2061 -79.1862 -96.8013 -136.12 -156.592 10.5195 GPRESSURE: 143080 246.34 299.164 -4.2036 -69.5638 -37.1504 -84.5984 -257.387 -168.839 59.0057 PRESSAVG: 143080 118.792 119.604 -36.0376 21.2637 -4.35736 -116.672 -37.1839 -143.696 -64.626 GPRESSAVG: 143080 123.95 118.453 -36.6085 31.019 -5.15476 -132.767 -38.0266 -127.732 -69.452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143080 CPU: 374.856, 0.00255233/step Wall: 374.856, 0.00255233/step, 0.000226873 hours remaining, 207.074219 MB of memory in use. ENERGY: 143080 638.5157 1843.1373 1896.7920 116.3022 -214558.2842 18479.3936 119.4953 0.0000 33823.3839 -157641.2641 292.8116 -191464.6480 -157548.8564 293.3732 57.1339 89.3983 559097.4046 16.6028 16.4477 PRESSURE: 143120 248.82 125.601 9.48357 -7.3492 -13.0283 29.7349 -20.0999 -23.3516 89.7358 GPRESSURE: 143120 295.976 193.532 120.939 -17.313 11.9238 -5 8.72145 -20.6046 124.735 PRESSAVG: 143120 174.878 97.6985 -18.9266 -14.3447 -28.713 47.9627 -58.0794 -7.89881 -127.815 GPRESSAVG: 143120 171.852 105.664 -26.6684 -20.3041 -26.1602 62.0972 -47.4793 -19.4326 -125.831 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143120 CPU: 374.959, 0.00255724/step Wall: 374.959, 0.00255724/step, 0.000198897 hours remaining, 207.074219 MB of memory in use. ENERGY: 143120 665.6358 1828.2690 1884.7929 98.7120 -214893.9093 18682.6715 116.0640 0.0000 34005.6291 -157612.1350 294.3893 -191617.7641 -157513.5101 293.5054 108.5093 144.2116 559084.2884 6.1167 6.6200 PRESSURE: 143160 17.2493 214.784 20.5873 193.606 -238.85 150.306 2.87369 174.05 -157.038 GPRESSURE: 143160 37.4974 259.72 120.895 185.437 -212.702 63.4242 56.9751 219.935 -98.4094 PRESSAVG: 143160 73.7393 123.011 32.0716 38.6696 -83.7256 84.2256 -4.56999 61.8869 -21.1122 GPRESSAVG: 143160 71.284 113.66 42.8112 40.1117 -82.1845 75.7007 -13.6815 62.9687 -21.0298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143160 CPU: 375.061, 0.00255468/step Wall: 375.061, 0.00255467/step, 0.000170312 hours remaining, 207.074219 MB of memory in use. ENERGY: 143160 649.3119 1856.0592 1864.7415 104.8782 -214282.2535 18342.7481 113.6834 0.0000 33747.6924 -157603.1389 292.1564 -191350.8313 -157501.7481 293.3568 -126.2129 -91.2047 560509.9518 -10.3662 -10.6435 PRESSURE: 143200 -26.2564 -52.8042 132.37 -37.3089 -67.7803 10.2016 190.308 100.42 110.525 GPRESSURE: 143200 46.8359 -11.2733 206.497 -82.9408 -16.3324 67.0039 202.436 126.116 83.1282 PRESSAVG: 143200 63.615 60.388 14.187 72.0495 -75.9848 3.88431 25.8118 71.5229 -28.8796 GPRESSAVG: 143200 63.7838 57.7506 5.16161 70.1109 -76.2261 2.50151 36.2833 79.398 -28.5698 TIMING: 143200 CPU: 375.164, 0.00257888/step Wall: 375.164, 0.00257888/step, 0.000143271 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 143200 646.9530 1834.0833 1922.4843 107.3299 -214609.0109 18591.9176 117.1765 0.0000 33818.1995 -157570.8667 292.7668 -191389.0662 -157478.1998 293.1543 5.4963 37.8772 559946.3801 -13.7498 -13.6707 PRESSURE: 143240 10.1428 126.256 -20.7126 217.063 -84.4414 -60.6343 56.4331 34.7537 -76.7826 GPRESSURE: 143240 -32.3317 157.659 22.9807 240.678 3.1282 -57.3846 12.4817 17.3808 -21.5335 PRESSAVG: 143240 -36.7947 95.8365 8.63712 157.402 -10.0228 -62.8247 73.0871 30.5439 49.1211 GPRESSAVG: 143240 -31.0422 104.245 7.01627 165.189 -13.9521 -63.7221 61.9198 35.2648 47.1132 TIMING: 143240 CPU: 375.268, 0.00259213/step Wall: 375.268, 0.00259213/step, 0.000115206 hours remaining, 207.074219 MB of memory in use. ENERGY: 143240 654.5386 1854.4243 1874.0899 108.3826 -214683.1945 18584.8981 113.6434 0.0000 33997.7511 -157495.4665 294.3211 -191493.2176 -157400.8726 293.0738 -50.3604 -16.9123 559020.7965 0.7679 0.7063 PRESSURE: 143280 161.654 31.1363 -21.8916 139.253 -112.959 -42.5723 78.9412 15.1796 -134.865 GPRESSURE: 143280 180.614 37.4526 -37.3159 204.745 -51.6478 -46.915 121.077 71.0473 -127.485 PRESSAVG: 143280 28.3128 -36.8667 -14.585 72.0276 100.727 -99.149 73.4534 -14.1273 -49.0924 GPRESSAVG: 143280 26.7534 -37.7274 -14.0884 72.5472 105.45 -97.9586 83.2899 -25.762 -50.8575 TIMING: 143280 CPU: 375.371, 0.00258053/step Wall: 375.371, 0.00258053/step, 8.60177e-05 hours remaining, 207.074219 MB of memory in use. ENERGY: 143280 664.8418 1836.1410 1902.0553 105.1818 -214444.9437 18402.7437 115.8424 0.0000 34002.4467 -157415.6910 294.3618 -191418.1377 -157325.9733 294.8741 -28.7234 0.4938 558317.0941 26.6493 27.1154 PRESSURE: 143320 -130.268 -112.397 -41.9685 -48.4366 211.103 2.49151 92.2352 -7.07935 220.882 GPRESSURE: 143320 -39.8464 -120.231 -73.0128 -68.2969 236.388 25.5669 84.6582 -4.62703 188.336 PRESSAVG: 143320 -67.8974 -35.8615 -64.9185 61.7716 93.181 -14.0388 57.6431 6.23098 0.186227 GPRESSAVG: 143320 -71.251 -32.4335 -66.2479 45.4236 95.2531 -8.00836 54.3155 -1.34013 1.52543 TIMING: 143320 CPU: 375.474, 0.00257293/step Wall: 375.474, 0.00257293/step, 5.71761e-05 hours remaining, 207.074219 MB of memory in use. ENERGY: 143320 606.4933 1858.0630 1908.5182 112.8045 -214532.7049 18578.9068 120.1470 0.0000 33995.0419 -157352.7303 294.2977 -191347.7722 -157257.7151 295.1684 100.5722 128.2924 558200.8608 8.4899 8.5092 PRESSURE: 143360 -36.5858 60.4933 43.7893 22.3716 320.867 -61.2114 200.513 -145.056 300.236 GPRESSURE: 143360 80.4947 21.9394 60.3102 100.934 302.362 -47.1879 157.718 -66.4641 303.408 PRESSAVG: 143360 -176.382 -15.8687 -50.0723 -23.7767 138.288 69.4333 95.6745 24.9537 46.9548 GPRESSAVG: 143360 -175.469 -26.6935 -52.1801 -19.3132 132.023 68.1922 98.4895 38.7732 52.7126 TIMING: 143360 CPU: 375.577, 0.00257714/step Wall: 375.577, 0.00257714/step, 2.86349e-05 hours remaining, 207.074219 MB of memory in use. ENERGY: 143360 634.4398 1854.5956 1889.1390 101.6638 -214662.8634 18765.0210 122.1937 0.0000 33998.3028 -157297.5078 294.3259 -191295.8105 -157208.5840 294.3731 194.8390 228.7549 557616.7656 2.9536 3.0887 PRESSURE: 143400 -33.1811 32.3048 128.871 -130.117 237.746 190.082 276.059 79.8629 191.111 GPRESSURE: 143400 28.8739 39.5771 68.4504 -143.486 227.576 186.445 266.915 -6.3896 243.591 PRESSAVG: 143400 -200.997 32.9315 -19.7298 -55.7232 201.167 77.4325 143.324 -19.1804 47.9111 GPRESSAVG: 143400 -197.148 36.0736 -19.1087 -54.9916 203.041 78.4895 146.876 -32.8377 41.7582 TIMING: 143400 CPU: 375.679, 0.00255678/step Wall: 375.679, 0.00255678/step, 0 hours remaining, 207.074219 MB of memory in use. ENERGY: 143400 613.1054 1835.5714 1896.4128 108.3205 -214219.0536 18481.0582 128.2194 0.0000 33848.6007 -157307.7651 293.0299 -191156.3658 -157207.2337 293.6717 131.8921 166.6804 558550.9963 16.0269 15.8840 TCL: Setting parameter langevintemp to 298 TCL: Setting parameter langevinpistontemp to 298 TCL: Running for 600 steps PRESSURE: 143400 -34.4041 30.319 130.376 -132.103 239.294 187.347 277.565 77.1285 196.932 GPRESSURE: 143400 29.1544 39.2425 69.5131 -143.821 227.758 185.53 267.978 -7.304 244.611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 143400 613.1054 1835.5714 1896.4128 108.3205 -214219.0536 18481.0581 128.2194 0.0000 33847.5798 -157308.7861 293.0211 -191156.3659 -157216.2440 293.0211 133.9406 167.1746 558550.9963 133.9406 167.1746 PRESSURE: 143440 -371.644 22.6247 55.966 -104.199 -133.17 173.565 15.7735 82.1951 -87.8403 GPRESSURE: 143440 -264.471 26.3096 7.25346 -131.351 -165.662 147.853 67.5454 141.341 -54.0208 PRESSAVG: 143440 -79.0085 41.1448 31.7394 -122.803 46.5167 22.5161 87.5077 -89.5871 -43.9214 GPRESSAVG: 143440 -84.4135 47.7135 29.1363 -118.044 47.4088 15.6659 82.7737 -77.4494 -39.8388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143440 CPU: 375.788, 0.00256868/step Wall: 375.788, 0.00256868/step, 0.000399572 hours remaining, 207.074219 MB of memory in use. ENERGY: 143440 641.6062 1813.0877 1897.7038 117.4450 -214001.2683 18227.5149 130.9268 0.0000 33958.6237 -157214.3603 293.9824 -191172.9840 -157115.3848 294.3846 -197.5516 -161.3846 559339.2197 -25.4711 -25.6145 PRESSURE: 143480 91.5231 -91.9923 48.9427 -85.0163 -251.076 95.2493 -34.7348 124.16 86.4142 GPRESSURE: 143480 93.5868 -52.5377 28.2409 -165.012 -216.18 50.4683 -50.6567 49.359 129.344 PRESSAVG: 143480 -53.9379 -43.1604 19.8348 -101.245 31.3965 101.398 -56.5242 66.9211 107.083 GPRESSAVG: 143480 -55.8533 -45.8693 26.7959 -108.364 28.0262 100.056 -46.6095 65.8561 110.808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143480 CPU: 375.89, 0.00255114/step Wall: 375.89, 0.00255114/step, 0.000368498 hours remaining, 207.074219 MB of memory in use. ENERGY: 143480 611.3176 1848.2121 1885.0123 123.5853 -214383.6840 18434.8610 115.9291 0.0000 34102.0261 -157262.7406 295.2239 -191364.7667 -157167.4954 294.5938 -24.3795 2.2502 558841.0761 28.1805 27.6603 PRESSURE: 143520 165.378 -123.769 -21.9099 -15.6636 0.309106 -148.681 -27.602 -63.6652 -180.863 GPRESSURE: 143520 232.359 -170.811 -4.23638 67.4185 9.70356 -70.9233 -10.3867 -151.672 -145.447 PRESSAVG: 143520 185.211 -25.8651 45.814 50.8386 -100.312 -97.5227 -13.549 -24.7206 -16.1502 GPRESSAVG: 143520 188.427 -18.6621 44.9479 54.0913 -92.8787 -85.0159 -25.0565 -40.5446 -26.4927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143520 CPU: 375.992, 0.00256702/step Wall: 375.992, 0.00256702/step, 0.00034227 hours remaining, 207.074219 MB of memory in use. ENERGY: 143520 606.4805 1851.4815 1896.1273 108.0357 -214428.3014 18408.8614 115.2363 0.0000 34181.7955 -157260.2832 295.9144 -191442.0787 -157162.1906 295.2952 -5.0588 32.2050 559087.0387 22.9164 23.0185 PRESSURE: 143560 214.191 53.3381 112.693 126.381 -35.046 8.99785 198.435 96.4059 30.4234 GPRESSURE: 143560 256.337 20.1916 166.218 79.4082 -22.9961 16.2608 170.556 -9.46266 80.7835 PRESSAVG: 143560 48.3057 -58.4783 59.9486 29.8338 -25.198 -142.018 96.8693 -52.3854 -41.869 GPRESSAVG: 143560 49.3477 -62.1596 54.7059 23.2155 -22.8349 -157.11 101.487 -37.0734 -44.2488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143560 CPU: 376.095, 0.00255524/step Wall: 376.095, 0.00255524/step, 0.000312307 hours remaining, 207.074219 MB of memory in use. ENERGY: 143560 603.3854 1827.2728 1884.3539 98.8097 -214479.5719 18597.9559 126.8359 0.0000 34132.6096 -157208.3488 295.4886 -191340.9584 -157113.0051 294.4670 69.8560 104.7083 559675.6814 -6.2538 -5.9120 PRESSURE: 143600 -132.465 -53.2349 27.3654 41.3977 -330.664 -87.843 225.339 -38.0745 -91.4242 GPRESSURE: 143600 -80.3584 21.83 -29.9936 35.326 -361.181 -133.855 254.061 14.2846 -15.5345 PRESSAVG: 143600 61.0073 -3.72279 18.3296 77.7274 -133.08 21.5355 166.782 90.9673 62.8635 GPRESSAVG: 143600 60.2684 -1.41798 14.523 84.1777 -137.426 35.3643 162.879 89.4193 67.3635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143600 CPU: 376.197, 0.00256332/step Wall: 376.197, 0.00256332/step, 0.000284814 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 143600 606.1169 1870.8473 1875.5392 117.4322 -213657.1733 17981.1760 131.9185 0.0000 33906.4668 -157167.6764 293.5309 -191074.1432 -157073.4591 294.9824 -184.8511 -152.3579 561055.5322 -3.0697 -3.2648 PRESSURE: 143640 164.394 64.3794 154.335 134.39 -129.801 29.2275 372.841 6.38246 133.721 GPRESSURE: 143640 249.884 159.743 108.566 88.113 -104.778 68.0308 410.981 -1.60471 121.796 PRESSAVG: 143640 59.7559 -17.0905 -20.2702 64.2709 -219.245 42.8794 193.232 56.0176 67.9592 GPRESSAVG: 143640 60.05 -27.6233 -23.6654 70.2117 -219.015 29.6077 189.766 60.3728 67.0173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143640 CPU: 376.3, 0.00257692/step Wall: 376.3, 0.00257692/step, 0.000257692 hours remaining, 207.074219 MB of memory in use. ENERGY: 143640 600.6359 1865.0555 1875.8421 105.6548 -214052.5142 18394.4240 129.2451 0.0000 33900.0760 -157181.5808 293.4756 -191081.6568 -157087.4452 294.6732 56.1046 88.9671 560175.8353 -30.5098 -30.6493 PRESSURE: 143680 -50.8208 -190.659 143.204 -145.056 -138.572 159.124 233.332 99.699 -66.9758 GPRESSURE: 143680 10.7969 -169.622 165.664 -114.126 -155.892 197.028 223.746 50.2664 -12.4006 PRESSAVG: 143680 66.1348 -99.9085 87.6495 -46.9554 -116.549 70.2469 253.833 15.8563 59.2958 GPRESSAVG: 143680 64.9093 -93.0591 99.5571 -49.0681 -114.901 75.3422 255.965 7.50454 59.875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143680 CPU: 376.404, 0.00258243/step Wall: 376.404, 0.00258243/step, 0.000229549 hours remaining, 207.074219 MB of memory in use. ENERGY: 143680 652.7913 1816.6804 1891.0658 88.9871 -214109.0616 18244.1622 122.7757 0.0000 34122.8575 -157169.7416 295.4042 -191292.5991 -157084.5636 294.4673 -85.4562 -52.4987 560497.1846 2.9604 3.2946 PRESSURE: 143720 188.108 62.5555 18.5056 101.298 25.0548 6.79714 10.6174 2.60392 84.0889 GPRESSURE: 143720 206.71 32.5241 -48.5921 25.5976 36.5201 25.8464 31.633 31.5971 153.336 PRESSAVG: 143720 -118.043 -119.956 22.3775 -66.0546 -22.3843 4.98586 53.1571 -29.7705 76.5486 GPRESSAVG: 143720 -117.51 -130.506 12.8062 -64.7225 -24.7989 -5.79315 65.371 -25.3989 79.1196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143720 CPU: 376.506, 0.00255729/step Wall: 376.506, 0.00255729/step, 0.000198901 hours remaining, 207.074219 MB of memory in use. ENERGY: 143720 616.6021 1858.6199 1891.3302 97.7334 -214438.2173 18624.9877 119.0903 0.0000 34001.9970 -157227.8567 294.3579 -191229.8537 -157134.6790 294.6621 99.0837 132.1887 560564.3474 -21.2930 -21.0631 PRESSURE: 143760 132.178 22.4381 59.0273 -21.0505 61.57 -132.556 3.68707 -86.1366 46.2672 GPRESSURE: 143760 166.838 -49.9894 29.7601 28.7594 34.3614 -139.089 -82.1738 -61.5504 146.414 PRESSAVG: 143760 114.932 -13.1254 50.7715 -16.6035 -104.949 -128.678 13.5343 -103.82 55.8201 GPRESSAVG: 143760 112.314 -5.72069 56.99 -21.0755 -101.856 -113.581 2.56441 -108.234 56.2137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143760 CPU: 376.609, 0.0025667/step Wall: 376.609, 0.0025667/step, 0.000171114 hours remaining, 207.074219 MB of memory in use. ENERGY: 143760 607.5255 1887.4028 1915.6161 111.4272 -214311.3665 18506.2042 115.3579 0.0000 33978.2518 -157189.5810 294.1523 -191167.8329 -157094.2693 294.5452 80.0049 115.8712 561073.3930 21.9346 22.2239 PRESSURE: 143800 142.74 -39.3018 71.5469 -135.476 22.847 -152.036 5.41493 -90.7412 290.074 GPRESSURE: 143800 170.205 -121.001 -24.9846 -179.155 116.017 -72.4509 51.0699 -135.225 282.241 PRESSAVG: 143800 30.5472 -62.8163 -2.94687 -142.787 -10.4374 -122.6 -61.3896 -79.1503 142.132 GPRESSAVG: 143800 32.771 -66.215 4.92101 -148.954 -17.8824 -120.491 -57.7529 -76.7855 148.3 TIMING: 143800 CPU: 376.711, 0.00256656/step Wall: 376.711, 0.00256657/step, 0.000142587 hours remaining, 207.074219 MB of memory in use. ENERGY: 143800 614.9988 1851.2617 1889.8765 98.1709 -214205.8442 18466.9749 117.0760 0.0000 34048.4300 -157119.0554 294.7599 -191167.4853 -157023.0146 294.4364 151.8873 189.4877 559662.1104 54.0807 54.3961 PRESSURE: 143840 195.901 -6.93763 34.7684 -115.169 -194.381 91.9711 -64.0548 151.752 -189.608 GPRESSURE: 143840 212.519 -51.1266 48.0815 -132.28 -177.685 105.192 -56.8323 145.779 -111.363 PRESSAVG: 143840 -17.8039 12.1454 -9.00982 -86.1638 -189.528 -42.8895 -92.4481 35.8911 148.527 GPRESSAVG: 143840 -20.5289 21.8007 -15.9889 -81.0326 -181.396 -35.9021 -97.3949 28.5343 144.443 TIMING: 143840 CPU: 376.814, 0.00257145/step Wall: 376.814, 0.00257145/step, 0.000114287 hours remaining, 207.074219 MB of memory in use. ENERGY: 143840 628.5073 1855.6439 1900.3152 105.9478 -213873.2833 18213.9626 123.8713 0.0000 33938.2862 -157106.7491 293.8064 -191045.0353 -157016.5923 295.1907 -62.6961 -25.5094 559932.9760 -19.6017 -19.1604 PRESSURE: 143880 -70.4207 26.1077 -60.1679 -36.1985 -17.8813 -165.445 -128.999 -110.101 -57.478 GPRESSURE: 143880 8.26731 -2.9065 -84.4322 -11.0385 -5.34368 -116.297 -89.8344 -145.744 -46.4117 PRESSAVG: 143880 49.6326 -0.0331446 50.5617 -86.3103 -87.1246 -2.80527 -42.5162 42.5596 -74.7336 GPRESSAVG: 143880 55.4631 -5.06724 50.6528 -86.0907 -91.7839 -14.3133 -46.0605 45.2789 -75.8151 TIMING: 143880 CPU: 376.917, 0.00256586/step Wall: 376.917, 0.00256586/step, 8.55285e-05 hours remaining, 207.074219 MB of memory in use. ENERGY: 143880 614.7929 1870.2358 1893.8721 100.5355 -214222.8438 18415.9424 122.8340 0.0000 34196.5684 -157008.0628 296.0423 -191204.6311 -156916.5320 294.7006 -48.5933 -14.4960 559446.6434 -37.4085 -37.3786 PRESSURE: 143920 -32.2268 22.2469 -68.321 25.1626 -69.7923 -240.972 -73.7074 -196.402 81.0522 GPRESSURE: 143920 -44.138 10.9291 -11.5019 10.5546 -21.8805 -145.512 -97.693 -236.586 148.453 PRESSAVG: 143920 -150.551 -65.2051 -108.7 -83.3035 50.8805 -74.0364 -154.736 -22.8257 141.248 GPRESSAVG: 143920 -148.31 -59.6793 -105.264 -82.9042 47.586 -66.4591 -143.568 -23.6325 143.34 TIMING: 143920 CPU: 377.02, 0.00258595/step Wall: 377.02, 0.00258595/step, 5.74656e-05 hours remaining, 207.074219 MB of memory in use. ENERGY: 143920 622.1239 1917.5430 1889.5436 101.2252 -214209.8089 18460.3269 126.5940 0.0000 34093.8368 -156998.6155 295.1530 -191092.4523 -156910.6224 296.4221 -6.9890 27.4783 560142.2929 13.8590 14.2052 PRESSURE: 143960 -189.478 102.866 25.7772 128.73 -25.449 -29.5137 20.5991 -0.622675 -183.061 GPRESSURE: 143960 -137.961 194.85 107.921 68.6589 -93.6209 -15.7463 15.1665 -54.7774 -81.5786 PRESSAVG: 143960 -17.4866 30.968 47.6792 53.1754 -84.0319 -134.157 48.1951 -94.6794 107.821 GPRESSAVG: 143960 -18.6389 28.1376 48.014 54.4891 -81.9533 -137.463 44.4836 -99.2438 105.965 TIMING: 143960 CPU: 377.123, 0.00256892/step Wall: 377.123, 0.00256892/step, 2.85435e-05 hours remaining, 207.074219 MB of memory in use. ENERGY: 143960 668.3467 1897.6822 1879.6798 106.1465 -214171.6898 18377.7820 114.6717 0.0000 34217.1113 -156910.2695 296.2202 -191127.3809 -156820.7932 295.4020 -132.6626 -104.3870 560256.7221 2.1007 1.7909 PRESSURE: 144000 -229.327 196.419 -48.5555 246.325 -283.07 58.5733 -33.5907 77.2018 177.705 GPRESSURE: 144000 -232.775 274.505 -58.3602 193.791 -266.303 30.9506 -46.3126 76.197 251.513 PRESSAVG: 144000 5.57057 72.5886 -22.584 105.946 -39.3089 -66.1435 -24.7619 -42.2445 183.823 GPRESSAVG: 144000 2.40065 74.7811 -23.8388 101.124 -35.5637 -68.1917 -18.2346 -39.367 182.827 TIMING: 144000 CPU: 377.227, 0.00259143/step Wall: 377.227, 0.00259143/step, 0 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144000 608.5415 1877.6097 1889.8772 113.1392 -213901.3809 18144.0541 113.4255 0.0000 34220.5290 -156934.2046 296.2497 -191154.7336 -156846.5523 295.7545 -111.5641 -82.5214 560936.5265 50.0282 49.8879 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 -228.419 201.548 -49.0024 251.455 -288.234 61.856 -34.0379 80.4846 171.805 GPRESSURE: 144000 -233.607 274.791 -58.2957 194.077 -266.685 31.0494 -46.2483 76.296 250.981 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 608.5415 1877.6097 1889.8772 113.1392 -213901.3806 18144.0541 113.4255 0.0000 34219.5108 -156935.2225 296.2409 -191154.7333 -156841.8017 296.2409 -114.9494 -83.1039 560936.5265 -114.9494 -83.1039 PRESSURE: 144040 -226.958 -144.499 -116.297 -68.0793 61.9276 -16.5443 -47.2568 4.73349 -77.0134 GPRESSURE: 144040 -202.067 -185.816 -120.839 -132.561 50.2867 -31.515 -56.9547 -72.6158 16.3808 PRESSAVG: 144040 -54.9335 98.044 10.1336 161.21 -120.26 29.7806 56.2369 36.2668 -0.790771 GPRESSAVG: 144040 -49.1839 85.6375 15.9849 166.663 -124.126 30.5085 41.0427 42.3288 -0.93131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144040 CPU: 377.371, 0.00255726/step Wall: 377.371, 0.00255727/step, 0.000397797 hours remaining, 207.074219 MB of memory in use. ENERGY: 144040 604.5033 1886.0238 1872.3101 105.5438 -214418.0019 18564.3999 112.3610 0.0000 34380.0174 -156892.8425 297.6305 -191272.8600 -156797.3312 296.1562 -80.6812 -45.1333 560664.2774 -58.6616 -58.0804 LDB: ============= START OF LOAD BALANCING ============== 380.98 LDB: ============== END OF LOAD BALANCING =============== 380.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 380.982 PRESSURE: 144080 130.408 -357.446 -23.6259 -263.554 -209.76 -27.5262 62.2001 82.7077 -137.505 GPRESSURE: 144080 92.5974 -294.891 -35.7698 -262.854 -160.136 83.5337 8.48859 53.1033 -35.5996 PRESSAVG: 144080 7.94661 -188.316 -70.3937 -99.9202 32.2147 -64.4594 1.10088 8.49841 36.8879 GPRESSAVG: 144080 4.03523 -177.566 -82.1839 -108.802 34.3847 -66.2634 10.9891 3.38815 39.2554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144080 CPU: 377.475, 0.00260475/step Wall: 377.475, 0.00260475/step, 0.000376242 hours remaining, 204.433594 MB of memory in use. ENERGY: 144080 613.9494 1880.6679 1871.4301 99.1534 -214164.6470 18408.5666 124.9602 0.0000 34303.4819 -156862.4374 296.9679 -191165.9194 -156774.5851 296.7046 -72.2857 -34.3794 561423.5746 25.6831 25.8918 PRESSURE: 144120 99.4009 -86.9224 -39.3664 40.3685 39.9073 -60.8928 7.20407 59.7534 7.10171 GPRESSURE: 144120 136.366 -34.752 -26.4749 -41.7116 98.6907 -20.1277 34.754 74.9133 8.29513 PRESSAVG: 144120 32.7788 -126.528 -13.9117 -10.5165 -115.79 -84.4262 64.5463 38.43 -41.897 GPRESSAVG: 144120 40.9092 -126.748 -11.768 -3.7712 -118.324 -83.6113 64.2724 55.2597 -47.3292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144120 CPU: 377.577, 0.00255184/step Wall: 377.577, 0.00255184/step, 0.000340245 hours remaining, 204.433594 MB of memory in use. ENERGY: 144120 636.8503 1866.2183 1890.6782 110.5437 -213993.2617 18427.3415 121.0918 0.0000 34113.5891 -156826.9488 295.3240 -190940.5379 -156734.7581 295.3588 48.8033 81.1171 562429.6879 -41.6359 -41.5814 LDB: ============= START OF LOAD BALANCING ============== 381.238 LDB: Largest compute 5788 load 0.017620 is 14.7% of average load 0.120003 LDB: Average compute 0.001358 is 1.1% of average load 0.120003 LDB: TIME 381.241 LOAD: AVG 0.120003 MAX 0.169522 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 None MEM: 204.434 MB LDB: TIME 381.242 LOAD: AVG 0.120003 MAX 0.169522 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.434 MB LDB: TIME 381.242 LOAD: AVG 0.120003 MAX 0.169522 PROXIES: TOTAL 1089 MAXPE 12 MAXPATCH 8 RefineTorusLB MEM: 204.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 381.244 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 381.248 PRESSURE: 144160 68.8213 165.438 80.4325 265.533 188.586 -204.849 97.8964 -106.042 -63.8503 GPRESSURE: 144160 112.509 139.86 30.1819 287.378 215.949 -166.144 71.4256 -44.1753 -36.9361 PRESSAVG: 144160 117.52 53.4126 -2.55563 173.925 31.3403 -39.9292 18.3257 65.7248 -61.9386 GPRESSAVG: 144160 114.802 51.3582 -1.43851 180.045 29.8727 -35.7655 7.63879 52.547 -57.8141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144160 CPU: 377.691, 0.00283991/step Wall: 377.691, 0.00283991/step, 0.0003471 hours remaining, 205.988281 MB of memory in use. ENERGY: 144160 587.1535 1865.0748 1904.0536 102.0957 -213987.8349 18451.4683 116.8910 0.0000 34134.9033 -156826.1948 295.5085 -190961.0981 -156728.1825 296.0861 64.5191 97.1740 561814.0390 28.9738 28.9534 PRESSURE: 144200 -33.0185 -32.1516 177.665 -80.1587 -122.513 -154.542 155.156 -48.429 -214.494 GPRESSURE: 144200 -8.86082 -92.6997 281.458 -118.464 -36.7597 -143.028 142.105 -61.9002 -207.488 PRESSAVG: 144200 72.9134 66.06 95.1142 109.574 -18.7764 -124.726 116.639 -21.2973 -55.9308 GPRESSAVG: 144200 68.5708 70.4603 94.3281 108.34 -14.4926 -128.298 120.697 -18.1944 -54.966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144200 CPU: 377.794, 0.00258182/step Wall: 377.794, 0.00258182/step, 0.000286869 hours remaining, 205.988281 MB of memory in use. ENERGY: 144200 603.5512 1883.6061 1897.4435 98.2034 -213686.0967 18291.5260 122.5231 0.0000 34033.7222 -156755.5211 294.6325 -190789.2433 -156664.1995 295.5558 -123.3418 -84.3696 562991.0165 -0.5980 -0.2959 PRESSURE: 144240 69.3518 170.385 10.9753 -31.9773 -142.959 152.988 -119.393 212.964 -195.325 GPRESSURE: 144240 121.024 147.502 15.2508 -1.14839 -108.779 176.154 -162.632 213.368 -184.067 PRESSAVG: 144240 100.137 12.4158 59.6898 -120.089 11.347 12.6547 -20.3723 98.2993 -65.078 GPRESSAVG: 144240 108.764 16.4059 57.8743 -124.211 7.68962 14.6737 -9.568 94.2934 -69.6928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144240 CPU: 377.896, 0.00255751/step Wall: 377.896, 0.0025575/step, 0.00025575 hours remaining, 205.988281 MB of memory in use. ENERGY: 144240 621.6811 1860.7986 1877.9803 112.4349 -213919.8916 18339.4512 120.1286 0.0000 34173.9336 -156813.4834 295.8464 -190987.4170 -156718.6175 294.6094 -89.6441 -57.2739 562494.8936 15.4688 15.5869 PRESSURE: 144280 -158.823 50.8583 85.2822 -115.663 -124.364 2.03138 -97.1331 35.7882 -188.536 GPRESSURE: 144280 -151.731 87.0264 105.255 -129.746 -65.6692 -29.5724 -150.009 59.5528 -150.105 PRESSAVG: 144280 155.366 170.163 73.0487 -34.6537 -24.6077 60.9352 -113.01 100.403 -127.433 GPRESSAVG: 144280 143.563 161.11 76.0221 -39.4343 -24.5727 62.4272 -115.297 100.668 -116.394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144280 CPU: 377.999, 0.00256273/step Wall: 377.999, 0.00256273/step, 0.000227798 hours remaining, 205.988281 MB of memory in use. ENERGY: 144280 587.6149 1880.6792 1873.9231 103.7456 -213665.4694 18174.3441 136.8980 0.0000 34080.6456 -156827.6189 295.0388 -190908.2645 -156721.8706 295.1168 -157.2411 -122.5015 562982.4211 1.1084 0.8656 PRESSURE: 144320 -8.8455 50.4301 81.2085 -7.31665 -114.812 38.9479 -61.1119 100.075 -203.47 GPRESSURE: 144320 72.24 48.8114 153.812 11.5599 -114.28 85.8377 -167.022 135.396 -177.187 PRESSAVG: 144320 92.7435 11.6535 129.382 -90.6695 -11.3208 60.4994 -31.2424 113.686 -95.8519 GPRESSAVG: 144320 101.08 5.38645 125.481 -75.3649 -7.79677 59.5347 -39.8082 113.782 -106.261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144320 CPU: 378.102, 0.0025756/step Wall: 378.102, 0.0025756/step, 0.000200325 hours remaining, 205.988281 MB of memory in use. ENERGY: 144320 592.1087 1862.9033 1880.9203 110.8593 -213759.2592 18224.4267 121.1250 0.0000 34150.5570 -156816.3590 295.6440 -190966.9160 -156714.8521 294.9091 -109.0426 -73.0756 562699.1639 -4.8097 -4.3256 PRESSURE: 144360 113.404 134.38 -93.693 108.491 -86.7861 232.872 -140.329 260.622 29.9015 GPRESSURE: 144360 240.726 97.5387 -109.126 52.787 -100.845 157.495 -130.543 235.007 12.47 PRESSAVG: 144360 118.454 139.961 6.61594 102.982 -57.7591 14.2361 -91.3673 62.2893 12.511 GPRESSAVG: 144360 115.385 136.292 4.92149 97.8615 -59.4505 20.1377 -78.9488 61.5467 16.1116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144360 CPU: 378.203, 0.0025415/step Wall: 378.203, 0.0025415/step, 0.000169433 hours remaining, 205.988281 MB of memory in use. ENERGY: 144360 608.7980 1900.4561 1874.3235 109.2584 -213951.2368 18352.8106 114.7515 0.0000 34125.6488 -156865.1900 295.4284 -190990.8388 -156782.8713 296.4159 18.8399 50.7839 562555.7900 24.4020 24.0153 PRESSURE: 144400 65.0916 114.131 15.1171 131.452 -272.214 -191.777 15.821 -182.027 -136.372 GPRESSURE: 144400 141.623 168.721 46.3245 98.7549 -242.891 -109.216 -47.0659 -181.882 -136.861 PRESSAVG: 144400 117.468 90.218 -75.2068 85.6093 -189.274 33.4317 -85.0141 51.3758 -28.4809 GPRESSAVG: 144400 124.542 103.697 -78.9962 85.0763 -195.882 23.4103 -92.5258 57.4503 -26.5248 TIMING: 144400 CPU: 378.306, 0.00255884/step Wall: 378.306, 0.00255884/step, 0.000142158 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144400 652.5517 1879.6331 1871.7453 95.9922 -213523.2723 18107.7340 116.3274 0.0000 33968.2793 -156831.0093 294.0660 -190799.2886 -156742.2630 295.4265 -114.4984 -79.3764 562948.8451 -33.4289 -32.6215 PRESSURE: 144440 -73.0887 -225.463 -70.7554 -141.988 -71.849 133.526 -16.3993 112.289 -96.1325 GPRESSURE: 144440 5.91157 -157.035 -67.2643 -188.867 -61.8706 88.7728 -40.5744 127.386 -90.7393 PRESSAVG: 144440 121.331 -48.6044 -30.128 6.778 -91.4612 -52.9563 -6.6862 -54.5807 11.2773 GPRESSAVG: 144440 117.136 -42.7406 -23.5151 6.21768 -82.1079 -47.3154 -4.77282 -63.268 5.33401 TIMING: 144440 CPU: 378.408, 0.00255508/step Wall: 378.408, 0.00255508/step, 0.000113559 hours remaining, 205.988281 MB of memory in use. ENERGY: 144440 629.1731 1892.7776 1906.9761 101.1442 -213886.7452 18296.9261 110.0919 0.0000 34176.6548 -156773.0013 295.8699 -190949.6561 -156681.1758 295.5846 -80.3567 -48.8994 562166.4193 13.7158 13.4541 PRESSURE: 144480 44.3804 -18.9001 -241.289 31.6277 -78.239 76.229 -179.601 50.0604 -26.2482 GPRESSURE: 144480 26.589 52.7931 -217.729 7.82093 -23.0882 47.8463 -225.353 54.356 41.9949 PRESSAVG: 144480 18.5452 26.3907 -102.82 101.108 -42.8817 70.663 -29.9218 41.2745 -118.762 GPRESSAVG: 144480 16.0379 19.0681 -108.972 85.7679 -40.2413 66.5686 -26.1365 41.7454 -119.588 TIMING: 144480 CPU: 378.51, 0.00255177/step Wall: 378.51, 0.00255177/step, 8.50589e-05 hours remaining, 205.988281 MB of memory in use. ENERGY: 144480 654.9698 1855.9519 1887.0115 103.9560 -214107.2838 18690.7057 108.6902 0.0000 34108.2262 -156697.7724 295.2775 -190805.9986 -156611.2405 296.3017 -20.0356 15.1652 562133.4289 -47.6995 -47.9305 PRESSURE: 144520 104.964 15.4373 -97.585 78.9399 -31.6339 -25.027 -62.6705 -34.5457 -91.9917 GPRESSURE: 144520 145.883 49.6755 -85.2497 142.838 -2.95892 -200.864 -16.4874 55.7183 -69.1363 PRESSAVG: 144520 240.186 2.65683 12.1832 60.0087 -178.655 -38.1944 57.7873 -65.64 27.6238 GPRESSAVG: 144520 238.659 0.0475657 15.4967 76.0376 -182.101 -41.2396 55.006 -55.1847 32.8334 TIMING: 144520 CPU: 378.612, 0.00254236/step Wall: 378.612, 0.00254236/step, 5.6497e-05 hours remaining, 205.988281 MB of memory in use. ENERGY: 144520 652.3527 1934.6527 1895.5930 95.6562 -214039.8099 18414.8102 116.2902 0.0000 34184.8029 -156745.6521 295.9405 -190930.4550 -156651.7939 295.9254 -6.2207 24.5960 560923.1782 29.7183 29.7969 PRESSURE: 144560 -117.383 -118.354 192.138 -115.963 -179.081 254.478 131.204 273.425 -64.1114 GPRESSURE: 144560 -86.4916 -133.028 222.07 -91.1608 -160.175 121.462 112.348 394.05 -9.6101 PRESSAVG: 144560 43.0052 -40.5061 55.1402 -9.91065 90.7115 96.1222 50.5096 110.294 -57.5857 GPRESSAVG: 144560 48.1022 -32.9393 63.7142 -16.5776 86.5613 100.399 49.2887 102.454 -59.7644 TIMING: 144560 CPU: 378.714, 0.00255891/step Wall: 378.714, 0.00255891/step, 2.84323e-05 hours remaining, 205.988281 MB of memory in use. ENERGY: 144560 632.4697 1917.0445 1884.2218 103.4046 -213930.5892 18340.8170 113.8691 0.0000 34211.2602 -156727.5023 296.1695 -190938.7626 -156643.0787 297.0082 -120.1917 -85.4257 561262.7394 25.3770 24.9663 PRESSURE: 144600 -12.0994 23.4798 -182.846 3.30634 -340.842 236.211 -349.649 191.959 -65.0098 GPRESSURE: 144600 83.5123 -22.1811 -161.095 21.3755 -311.518 280.565 -394.552 126.332 -96.8975 PRESSAVG: 144600 40.3822 -6.25022 69.9477 -2.59673 -10.7507 198.03 -47.4159 187.235 -92.5655 GPRESSAVG: 144600 38.2348 -13.6848 66.9407 0.00372144 -4.76326 206.065 -50.946 186.057 -95.4015 TIMING: 144600 CPU: 378.816, 0.00254599/step Wall: 378.816, 0.00254599/step, 0 hours remaining, 205.988281 MB of memory in use. ENERGY: 144600 622.2110 1863.3477 1888.5568 101.7177 -214066.3943 18273.5474 110.4480 0.0000 34487.6554 -156718.9103 298.5623 -191206.5657 -156624.6879 297.2954 -139.3170 -108.3009 560395.1574 -20.9780 -20.6433 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: 382.824738 CPUTime: 382.824738 Memory: 206.023438 MB [Partition 0][Node 0] End of program Application 48676883 resources: utime ~60068s, stime ~992s, Rss ~214924, inblocks ~410908, outblocks ~1643265